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 1z3s_1_B DATA FIRST_RESID 280 DATA SEQUENCE EFRDcAEVFK SGHTTNGIYT LTFPNSTEEI KAYcDMEAGG GGWTIIQRRE DATA SEQUENCE DGSVDFQRTW KEYKVGFGNP SGEYWLGNEF VSQLTNQQRY VLKIHLKDWE DATA SEQUENCE GNEAYSLYEH FYLSSEELNY RIHLKGLTGT AGKISSISQP GNDFSTKDGD DATA SEQUENCE NDKCICKcSQ MLTGGWWFDA cGPSNLNGMY YPQRQNTNKF NGIKWYYWKG DATA SEQUENCE SGYSLKATTM MIRPAD 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 280 E HA 0.000 nan 4.350 nan 0.000 0.291 280 E C 0.000 176.238 176.600 -0.604 0.000 1.382 280 E CA 0.000 56.180 56.400 -0.367 0.000 0.976 280 E CB 0.000 29.622 29.700 -0.130 0.000 0.812 281 F N 0.952 120.935 119.950 0.056 0.000 2.561 281 F HA 0.326 4.853 4.527 -0.000 0.000 0.313 281 F C 1.293 177.147 175.800 0.090 0.000 1.126 281 F CA -0.899 57.134 58.000 0.055 0.000 0.918 281 F CB 1.635 40.651 39.000 0.027 0.000 1.199 281 F HN 0.482 nan 8.300 nan 0.000 0.444 282 R N 0.137 120.805 120.500 0.280 0.000 2.093 282 R HA 0.124 4.464 4.340 -0.000 0.000 0.224 282 R C -0.642 175.814 176.300 0.260 0.000 1.101 282 R CA 1.334 57.571 56.100 0.227 0.000 0.979 282 R CB -0.210 30.183 30.300 0.154 0.000 0.877 282 R HN 0.637 nan 8.270 nan 0.000 0.441 283 D N -1.925 118.613 120.400 0.229 0.000 2.768 283 D HA 0.087 4.727 4.640 -0.000 0.000 0.327 283 D C 0.035 176.375 176.300 0.066 0.000 1.302 283 D CA -0.865 53.246 54.000 0.186 0.000 0.897 283 D CB 0.527 41.447 40.800 0.201 0.000 1.420 283 D HN -0.080 nan 8.370 nan 0.000 0.494 284 c N 0.072 118.684 118.600 0.021 0.000 2.437 284 c HA 0.287 4.857 4.570 -0.000 0.000 0.283 284 c C 2.543 176.560 174.090 -0.122 0.000 1.424 284 c CA 1.153 57.416 56.329 -0.111 0.000 1.782 284 c CB -1.643 40.834 42.510 -0.054 0.000 1.833 284 c HN 0.680 nan 8.230 nan 0.000 0.532 285 A N 0.440 123.223 122.820 -0.062 0.000 1.929 285 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 285 A C 2.144 179.718 177.584 -0.017 0.000 1.176 285 A CA 1.662 53.643 52.037 -0.094 0.000 0.628 285 A CB -0.505 18.431 19.000 -0.106 0.000 0.816 285 A HN 0.673 nan 8.150 nan 0.000 0.444 286 E N -0.175 120.035 120.200 0.016 0.000 2.107 286 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 286 E C 1.773 178.344 176.600 -0.050 0.000 0.982 286 E CA 1.067 57.521 56.400 0.091 0.000 0.809 286 E CB -0.059 29.785 29.700 0.240 0.000 0.756 286 E HN 0.295 nan 8.360 nan 0.000 0.459 287 V N 0.948 120.615 119.914 -0.411 0.000 2.332 287 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 287 V C 2.067 177.900 176.094 -0.434 0.000 1.055 287 V CA 1.968 63.673 62.300 -0.991 0.000 1.038 287 V CB -0.655 30.494 31.823 -1.123 0.000 0.651 287 V HN 0.361 nan 8.190 nan 0.000 0.450 288 F N 1.384 121.110 119.950 -0.374 0.000 2.113 288 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 288 F C 2.229 177.940 175.800 -0.149 0.000 1.103 288 F CA 1.688 59.546 58.000 -0.237 0.000 1.248 288 F CB -0.220 38.652 39.000 -0.214 0.000 0.999 288 F HN -0.007 nan 8.300 nan 0.000 0.475 289 K N -0.067 120.426 120.400 0.154 0.000 2.616 289 K HA -0.041 4.279 4.320 -0.000 0.000 0.192 289 K C 1.426 178.029 176.600 0.004 0.000 1.031 289 K CA 0.866 57.204 56.287 0.085 0.000 1.004 289 K CB -0.399 32.169 32.500 0.114 0.000 0.810 289 K HN 0.346 nan 8.250 nan 0.000 0.497 290 S N -1.505 114.182 115.700 -0.022 0.000 2.578 290 S HA 0.241 4.711 4.470 -0.000 0.000 0.231 290 S C 1.205 175.739 174.600 -0.110 0.000 0.994 290 S CA 0.196 58.422 58.200 0.044 0.000 0.956 290 S CB 0.739 64.118 63.200 0.299 0.000 0.870 290 S HN 0.392 nan 8.310 nan 0.000 0.494 291 G N 0.939 109.585 108.800 -0.256 0.000 2.284 291 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 291 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 291 G C -0.184 174.439 174.900 -0.462 0.000 1.009 291 G CA -0.249 44.629 45.100 -0.370 0.000 0.625 291 G HN 0.667 nan 8.290 nan 0.000 0.501 292 H N 1.178 120.101 119.070 -0.246 0.000 3.082 292 H HA 0.510 5.066 4.556 -0.000 0.000 0.275 292 H C 1.036 176.187 175.328 -0.295 0.000 1.032 292 H CA 1.377 57.305 56.048 -0.199 0.000 1.477 292 H CB 1.300 30.961 29.762 -0.169 0.000 1.520 292 H HN 0.136 nan 8.280 nan 0.000 0.521 293 T N 2.097 116.567 114.554 -0.139 0.000 3.145 293 T HA 0.070 4.420 4.350 -0.000 0.000 0.281 293 T C 0.118 174.845 174.700 0.045 0.000 1.003 293 T CA -0.200 61.815 62.100 -0.142 0.000 0.901 293 T CB -0.127 68.560 68.868 -0.302 0.000 1.112 293 T HN 0.761 nan 8.240 nan 0.000 0.535 294 T N 0.742 115.362 114.554 0.109 0.000 2.829 294 T HA 0.554 4.904 4.350 -0.000 0.000 0.282 294 T C 0.072 174.859 174.700 0.144 0.000 0.990 294 T CA -0.919 61.250 62.100 0.114 0.000 1.028 294 T CB 0.876 69.796 68.868 0.088 0.000 0.951 294 T HN 0.006 nan 8.240 nan 0.000 0.460 295 N N 1.398 120.149 118.700 0.085 0.000 2.395 295 N HA 0.525 5.265 4.740 -0.000 0.000 0.246 295 N C 0.689 176.128 175.510 -0.118 0.000 1.246 295 N CA 1.016 54.065 53.050 -0.001 0.000 0.879 295 N CB 0.573 39.128 38.487 0.115 0.000 1.098 295 N HN 1.234 nan 8.380 nan 0.000 0.444 296 G N -0.253 108.251 108.800 -0.494 0.000 2.369 296 G HA2 0.090 4.050 3.960 -0.000 0.000 0.293 296 G HA3 0.090 4.050 3.960 -0.000 0.000 0.293 296 G C -1.451 173.146 174.900 -0.505 0.000 1.301 296 G CA -0.849 43.989 45.100 -0.436 0.000 0.913 296 G HN 0.321 nan 8.290 nan 0.000 0.540 297 I N 0.514 120.864 120.570 -0.366 0.000 2.428 297 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 297 I C -0.281 175.557 176.117 -0.465 0.000 1.019 297 I CA -0.549 60.598 61.300 -0.255 0.000 1.351 297 I CB 0.381 38.285 38.000 -0.161 0.000 1.412 297 I HN 0.490 nan 8.210 nan 0.000 0.513 298 Y N 2.356 122.570 120.300 -0.143 0.000 2.609 298 Y HA 0.383 4.933 4.550 -0.000 0.000 0.342 298 Y C 0.303 176.154 175.900 -0.081 0.000 1.058 298 Y CA -0.814 57.210 58.100 -0.128 0.000 1.055 298 Y CB 1.934 40.288 38.460 -0.176 0.000 1.292 298 Y HN 0.360 nan 8.280 nan 0.000 0.476 299 T N 3.949 118.588 114.554 0.141 0.000 2.749 299 T HA 0.606 4.955 4.350 -0.000 0.000 0.287 299 T C -0.514 174.271 174.700 0.141 0.000 0.970 299 T CA -0.531 61.620 62.100 0.085 0.000 0.980 299 T CB -0.042 68.865 68.868 0.065 0.000 0.924 299 T HN 0.286 nan 8.240 nan 0.000 0.456 300 L N 2.793 124.046 121.223 0.049 0.000 2.313 300 L HA 0.760 5.100 4.340 -0.000 0.000 0.268 300 L C 0.730 177.641 176.870 0.068 0.000 1.010 300 L CA -1.134 53.763 54.840 0.094 0.000 0.814 300 L CB 1.913 43.998 42.059 0.044 0.000 1.304 300 L HN 0.626 nan 8.230 nan 0.000 0.441 301 T N -2.284 112.384 114.554 0.191 0.000 2.885 301 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 301 T C -0.443 174.519 174.700 0.437 0.000 1.019 301 T CA -0.571 61.687 62.100 0.263 0.000 1.010 301 T CB 1.005 69.989 68.868 0.194 0.000 1.022 301 T HN 0.165 nan 8.240 nan 0.000 0.466 302 F N 3.579 123.717 119.950 0.314 0.000 2.518 302 F HA 0.332 4.859 4.527 -0.000 0.000 0.359 302 F C -1.346 174.556 175.800 0.170 0.000 1.118 302 F CA -1.640 56.572 58.000 0.352 0.000 1.287 302 F CB 0.769 39.923 39.000 0.256 0.000 1.132 302 F HN 0.430 nan 8.300 nan 0.000 0.587 303 P HA 0.105 nan 4.420 nan 0.000 0.274 303 P C -0.116 177.274 177.300 0.151 0.000 1.231 303 P CA 0.304 63.489 63.100 0.142 0.000 0.790 303 P CB 0.472 32.202 31.700 0.050 0.000 0.951 304 N N -1.398 117.365 118.700 0.106 0.000 2.727 304 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 304 N C 0.045 175.610 175.510 0.092 0.000 1.048 304 N CA 1.250 54.350 53.050 0.084 0.000 0.714 304 N CB -2.066 36.463 38.487 0.069 0.000 0.959 304 N HN 0.827 nan 8.380 nan 0.000 0.544 305 S N -2.875 112.892 115.700 0.111 0.000 2.615 305 S HA 0.695 5.164 4.470 -0.000 0.000 0.268 305 S C 0.531 175.190 174.600 0.098 0.000 1.146 305 S CA 0.900 59.152 58.200 0.087 0.000 0.818 305 S CB 1.144 64.391 63.200 0.078 0.000 1.111 305 S HN 1.068 nan 8.310 nan 0.000 0.465 306 T N 0.710 115.297 114.554 0.054 0.000 3.040 306 T HA 0.291 4.641 4.350 -0.000 0.000 0.250 306 T C 0.402 175.143 174.700 0.068 0.000 1.058 306 T CA 0.211 62.346 62.100 0.058 0.000 0.988 306 T CB -0.394 68.490 68.868 0.027 0.000 0.993 306 T HN 0.570 nan 8.240 nan 0.000 0.519 307 E N 1.599 121.820 120.200 0.034 0.000 2.415 307 E HA 0.064 4.414 4.350 -0.000 0.000 0.262 307 E C -0.482 176.276 176.600 0.263 0.000 1.038 307 E CA 0.292 56.705 56.400 0.022 0.000 0.921 307 E CB 0.506 30.004 29.700 -0.336 0.000 0.950 307 E HN 0.513 nan 8.360 nan 0.000 0.438 308 E N 2.772 123.090 120.200 0.196 0.000 2.235 308 E HA 0.579 4.929 4.350 -0.000 0.000 0.265 308 E C -0.653 176.036 176.600 0.147 0.000 0.940 308 E CA -0.849 55.657 56.400 0.176 0.000 0.819 308 E CB 2.192 31.940 29.700 0.080 0.000 1.206 308 E HN 0.415 nan 8.360 nan 0.000 0.409 309 I N 0.888 121.434 120.570 -0.040 0.000 2.692 309 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 309 I C -1.540 174.434 176.117 -0.238 0.000 1.200 309 I CA -0.682 60.504 61.300 -0.189 0.000 1.036 309 I CB 1.675 39.362 38.000 -0.521 0.000 1.258 309 I HN 0.338 nan 8.210 nan 0.000 0.421 310 K N 5.893 126.185 120.400 -0.180 0.000 2.183 310 K HA 0.782 5.102 4.320 -0.000 0.000 0.274 310 K C -0.879 175.610 176.600 -0.185 0.000 1.009 310 K CA -0.460 55.734 56.287 -0.155 0.000 0.888 310 K CB 1.781 34.200 32.500 -0.135 0.000 1.078 310 K HN 0.584 nan 8.250 nan 0.000 0.459 311 A N 2.651 125.407 122.820 -0.106 0.000 2.498 311 A HA 0.359 4.678 4.320 -0.000 0.000 0.298 311 A C -1.876 175.762 177.584 0.090 0.000 1.075 311 A CA -0.697 51.337 52.037 -0.004 0.000 0.714 311 A CB 0.752 19.774 19.000 0.038 0.000 1.299 311 A HN 0.726 nan 8.150 nan 0.000 0.407 312 Y N 0.688 121.041 120.300 0.089 0.000 2.304 312 Y HA 0.468 5.017 4.550 -0.000 0.000 0.328 312 Y C -0.270 175.740 175.900 0.183 0.000 1.123 312 Y CA -0.236 57.938 58.100 0.123 0.000 1.218 312 Y CB 0.857 39.409 38.460 0.153 0.000 1.207 312 Y HN 0.672 nan 8.280 nan 0.000 0.495 313 c N 6.469 124.900 118.600 -0.281 0.000 2.298 313 c HA 0.218 4.788 4.570 -0.000 0.000 0.323 313 c C -0.500 173.506 174.090 -0.141 0.000 1.284 313 c CA -1.015 55.262 56.329 -0.087 0.000 1.577 313 c CB 0.142 42.586 42.510 -0.109 0.000 2.249 313 c HN 0.727 nan 8.230 nan 0.000 0.497 314 D N 3.870 124.370 120.400 0.167 0.000 2.380 314 D HA 0.246 4.886 4.640 -0.000 0.000 0.230 314 D C 0.605 177.033 176.300 0.214 0.000 1.154 314 D CA -0.183 53.968 54.000 0.252 0.000 0.859 314 D CB 0.790 41.782 40.800 0.320 0.000 1.045 314 D HN 0.387 nan 8.370 nan 0.000 0.495 315 M N 2.311 122.007 119.600 0.160 0.000 2.465 315 M HA 0.107 4.587 4.480 -0.000 0.000 0.249 315 M C 1.108 177.528 176.300 0.199 0.000 1.130 315 M CA 0.395 55.813 55.300 0.197 0.000 1.067 315 M CB -0.179 32.574 32.600 0.255 0.000 1.394 315 M HN 0.344 nan 8.290 nan 0.000 0.483 316 E N 0.815 121.113 120.200 0.163 0.000 2.472 316 E HA 0.272 4.621 4.350 -0.000 0.000 0.196 316 E C 0.264 176.925 176.600 0.102 0.000 1.033 316 E CA -0.149 56.327 56.400 0.127 0.000 0.886 316 E CB 0.518 30.278 29.700 0.099 0.000 0.944 316 E HN 0.308 nan 8.360 nan 0.000 0.492 317 A N 0.734 123.633 122.820 0.132 0.000 2.274 317 A HA 0.540 4.860 4.320 -0.000 0.000 0.309 317 A C 0.758 178.456 177.584 0.190 0.000 1.226 317 A CA -0.019 52.071 52.037 0.089 0.000 0.853 317 A CB 0.316 19.302 19.000 -0.022 0.000 1.146 317 A HN 0.166 nan 8.150 nan 0.000 0.518 318 G N 1.383 110.241 108.800 0.097 0.000 2.266 318 G HA2 0.183 4.143 3.960 -0.000 0.000 0.269 318 G HA3 0.183 4.143 3.960 -0.000 0.000 0.269 318 G C 1.450 176.434 174.900 0.140 0.000 0.863 318 G CA 1.415 46.584 45.100 0.114 0.000 1.268 318 G HN 2.728 nan 8.290 nan 0.000 0.426 319 G N -0.930 107.878 108.800 0.013 0.000 2.317 319 G HA2 0.348 4.307 3.960 -0.000 0.000 0.227 319 G HA3 0.348 4.307 3.960 -0.000 0.000 0.227 319 G C 1.788 176.460 174.900 -0.381 0.000 1.042 319 G CA 0.769 45.778 45.100 -0.152 0.000 0.623 319 G HN 3.056 nan 8.290 nan 0.000 0.509 320 G N -0.996 107.644 108.800 -0.267 0.000 2.760 320 G HA2 0.454 4.414 3.960 -0.000 0.000 0.246 320 G HA3 0.454 4.414 3.960 -0.000 0.000 0.246 320 G C 1.445 175.862 174.900 -0.805 0.000 1.359 320 G CA 1.374 46.231 45.100 -0.405 0.000 0.861 320 G HN 2.546 nan 8.290 nan 0.000 0.541 321 G N -2.193 106.243 108.800 -0.606 0.000 2.162 321 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 321 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 321 G C 0.523 175.221 174.900 -0.336 0.000 0.976 321 G CA 1.039 45.837 45.100 -0.503 0.000 0.655 321 G HN 1.544 nan 8.290 nan 0.000 0.533 322 W N 0.966 122.206 121.300 -0.100 0.000 2.304 322 W HA 0.525 5.185 4.660 -0.000 0.000 0.313 322 W C 0.586 177.114 176.519 0.015 0.000 1.323 322 W CA -0.192 57.136 57.345 -0.029 0.000 1.223 322 W CB 0.848 30.294 29.460 -0.023 0.000 1.237 322 W HN 0.004 nan 8.180 nan 0.000 0.535 323 T N 5.678 120.409 114.554 0.295 0.000 2.762 323 T HA 0.264 4.614 4.350 -0.000 0.000 0.303 323 T C -0.030 174.784 174.700 0.190 0.000 0.977 323 T CA -0.609 61.615 62.100 0.206 0.000 0.961 323 T CB -0.096 68.868 68.868 0.160 0.000 0.944 323 T HN -0.004 nan 8.240 nan 0.000 0.481 324 I N 4.466 125.164 120.570 0.213 0.000 2.598 324 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 324 I C 1.480 177.571 176.117 -0.043 0.000 1.140 324 I CA 0.043 61.408 61.300 0.109 0.000 1.420 324 I CB 0.428 38.551 38.000 0.206 0.000 1.387 324 I HN 0.662 nan 8.210 nan 0.000 0.553 325 I N 3.098 123.538 120.570 -0.218 0.000 4.018 325 I HA 0.365 4.535 4.170 -0.000 0.000 0.337 325 I C -0.050 175.663 176.117 -0.674 0.000 1.327 325 I CA -0.134 60.913 61.300 -0.421 0.000 1.100 325 I CB 0.144 37.905 38.000 -0.400 0.000 1.025 325 I HN 0.691 nan 8.210 nan 0.000 0.396 326 Q N 1.247 120.730 119.800 -0.528 0.000 2.736 326 Q HA 0.530 4.870 4.340 -0.000 0.000 0.273 326 Q C -1.172 174.702 176.000 -0.210 0.000 0.948 326 Q CA -0.768 54.830 55.803 -0.343 0.000 0.854 326 Q CB 1.136 29.944 28.738 0.115 0.000 1.569 326 Q HN 0.356 nan 8.270 nan 0.000 0.405 327 R N 1.083 121.535 120.500 -0.080 0.000 2.594 327 R HA 0.764 5.104 4.340 -0.000 0.000 0.265 327 R C -1.420 174.927 176.300 0.078 0.000 1.070 327 R CA -0.657 55.434 56.100 -0.015 0.000 0.909 327 R CB 1.403 31.680 30.300 -0.038 0.000 1.243 327 R HN 0.738 nan 8.270 nan 0.000 0.455 328 R N 1.802 122.328 120.500 0.044 0.000 2.771 328 R HA 0.348 4.688 4.340 -0.000 0.000 0.274 328 R C -0.385 175.974 176.300 0.098 0.000 0.987 328 R CA -0.433 55.721 56.100 0.090 0.000 0.908 328 R CB 1.844 32.181 30.300 0.062 0.000 1.213 328 R HN 1.007 nan 8.270 nan 0.000 0.468 329 E N -0.814 119.481 120.200 0.158 0.000 1.338 329 E HA 0.012 4.362 4.350 -0.000 0.000 0.206 329 E C -1.312 175.330 176.600 0.070 0.000 0.983 329 E CA -0.274 56.187 56.400 0.101 0.000 1.002 329 E CB 0.036 29.742 29.700 0.011 0.000 4.624 329 E HN 0.433 nan 8.360 nan 0.000 0.692 330 D N -0.954 119.412 120.400 -0.056 0.000 7.133 330 D HA 0.032 4.671 4.640 -0.000 0.000 0.241 330 D C -0.153 176.052 176.300 -0.158 0.000 2.017 330 D CA 1.235 55.032 54.000 -0.339 0.000 1.860 330 D CB -0.545 39.684 40.800 -0.951 0.000 0.718 330 D HN 0.544 nan 8.370 nan 0.000 0.425 331 G N 1.942 110.685 108.800 -0.095 0.000 4.596 331 G HA2 0.369 4.329 3.960 -0.000 0.000 0.276 331 G HA3 0.369 4.329 3.960 -0.000 0.000 0.276 331 G C 0.057 174.946 174.900 -0.017 0.000 1.013 331 G CA 0.643 45.723 45.100 -0.033 0.000 0.778 331 G HN 1.152 nan 8.290 nan 0.000 0.389 332 S N -0.467 115.192 115.700 -0.068 0.000 3.339 332 S HA -0.175 4.294 4.470 -0.000 0.000 0.320 332 S C 1.339 175.978 174.600 0.065 0.000 0.870 332 S CA 0.527 58.714 58.200 -0.021 0.000 1.365 332 S CB -0.664 62.509 63.200 -0.046 0.000 1.157 332 S HN 0.492 nan 8.310 nan 0.000 0.516 333 V N 2.999 123.013 119.914 0.167 0.000 3.565 333 V HA 0.177 4.297 4.120 -0.000 0.000 0.260 333 V C 0.565 176.731 176.094 0.119 0.000 1.231 333 V CA 0.837 63.234 62.300 0.162 0.000 1.100 333 V CB -0.463 31.495 31.823 0.226 0.000 0.807 333 V HN 1.038 nan 8.190 nan 0.000 0.454 334 D N -0.842 119.689 120.400 0.219 0.000 5.989 334 D HA -0.207 4.433 4.640 -0.000 0.000 0.236 334 D C -0.308 176.025 176.300 0.055 0.000 1.693 334 D CA 0.337 54.422 54.000 0.141 0.000 1.470 334 D CB -1.375 39.420 40.800 -0.008 0.000 0.653 334 D HN 0.290 nan 8.370 nan 0.000 0.358 335 F N 1.563 121.546 119.950 0.054 0.000 2.678 335 F HA 0.171 4.698 4.527 -0.000 0.000 0.305 335 F C 1.680 177.503 175.800 0.038 0.000 1.090 335 F CA -0.255 57.795 58.000 0.083 0.000 1.272 335 F CB 0.439 39.614 39.000 0.291 0.000 1.060 335 F HN 0.244 nan 8.300 nan 0.000 0.576 336 Q N 2.206 122.071 119.800 0.108 0.000 2.837 336 Q HA 0.141 4.481 4.340 -0.000 0.000 0.235 336 Q C -0.230 175.750 176.000 -0.032 0.000 1.348 336 Q CA -0.124 55.731 55.803 0.088 0.000 0.990 336 Q CB 0.184 28.957 28.738 0.060 0.000 1.570 336 Q HN 0.067 nan 8.270 nan 0.000 0.575 337 R N 0.145 120.625 120.500 -0.033 0.000 2.828 337 R HA 0.431 4.771 4.340 -0.000 0.000 0.264 337 R C 0.462 176.829 176.300 0.111 0.000 1.022 337 R CA -0.603 55.377 56.100 -0.200 0.000 1.021 337 R CB 0.388 30.142 30.300 -0.909 0.000 1.163 337 R HN 0.374 nan 8.270 nan 0.000 0.494 338 T N -2.618 111.979 114.554 0.071 0.000 2.754 338 T HA 0.034 4.384 4.350 -0.000 0.000 0.286 338 T C 1.186 176.102 174.700 0.360 0.000 0.997 338 T CA -0.736 61.489 62.100 0.209 0.000 0.982 338 T CB 0.916 69.878 68.868 0.158 0.000 1.027 338 T HN 0.673 nan 8.240 nan 0.000 0.529 339 W N 1.301 122.728 121.300 0.212 0.000 2.335 339 W HA -0.163 4.497 4.660 -0.000 0.000 0.311 339 W C 2.066 178.749 176.519 0.272 0.000 1.213 339 W CA 1.807 59.311 57.345 0.265 0.000 1.274 339 W CB -0.331 29.249 29.460 0.200 0.000 1.148 339 W HN 0.859 nan 8.180 nan 0.000 0.498 340 K N 0.631 121.259 120.400 0.379 0.000 2.103 340 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 340 K C 1.964 178.654 176.600 0.149 0.000 1.048 340 K CA 2.038 58.473 56.287 0.247 0.000 0.930 340 K CB -0.349 32.293 32.500 0.237 0.000 0.716 340 K HN 0.172 nan 8.250 nan 0.000 0.444 341 E N -0.648 119.631 120.200 0.131 0.000 2.077 341 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 341 E C 1.786 178.481 176.600 0.159 0.000 0.989 341 E CA 1.354 57.802 56.400 0.080 0.000 0.800 341 E CB -0.115 29.515 29.700 -0.116 0.000 0.746 341 E HN 0.387 nan 8.360 nan 0.000 0.452 342 Y N 0.908 121.264 120.300 0.093 0.000 2.509 342 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 342 Y C 2.269 178.137 175.900 -0.052 0.000 1.133 342 Y CA 0.977 59.084 58.100 0.012 0.000 1.283 342 Y CB 0.115 38.456 38.460 -0.199 0.000 1.001 342 Y HN -0.079 nan 8.280 nan 0.000 0.555 343 K N 0.106 120.515 120.400 0.016 0.000 2.044 343 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 343 K C 1.821 178.484 176.600 0.104 0.000 1.049 343 K CA 1.583 57.852 56.287 -0.030 0.000 0.945 343 K CB -0.157 32.367 32.500 0.039 0.000 0.724 343 K HN 0.213 nan 8.250 nan 0.000 0.440 344 V N -2.024 117.982 119.914 0.153 0.000 3.506 344 V HA 0.347 4.466 4.120 -0.000 0.000 0.263 344 V C 0.500 176.696 176.094 0.170 0.000 1.203 344 V CA 0.374 62.781 62.300 0.179 0.000 1.133 344 V CB -0.585 31.329 31.823 0.151 0.000 0.802 344 V HN 0.473 nan 8.190 nan 0.000 0.459 345 G N 0.811 109.731 108.800 0.200 0.000 2.692 345 G HA2 0.132 4.091 3.960 -0.000 0.000 0.686 345 G HA3 0.132 4.091 3.960 -0.000 0.000 0.686 345 G C -0.965 174.038 174.900 0.171 0.000 1.243 345 G CA -0.344 44.847 45.100 0.153 0.000 0.782 345 G HN 1.856 nan 8.290 nan 0.000 0.625 346 F N -0.866 119.105 119.950 0.036 0.000 2.654 346 F HA 0.903 5.430 4.527 -0.000 0.000 0.308 346 F C 0.542 176.330 175.800 -0.020 0.000 1.108 346 F CA -0.250 57.714 58.000 -0.060 0.000 0.957 346 F CB 1.501 40.377 39.000 -0.207 0.000 1.309 346 F HN 2.515 nan 8.300 nan 0.000 0.446 347 G N 1.608 110.501 108.800 0.156 0.000 2.663 347 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.686 347 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.686 347 G C -1.949 172.966 174.900 0.026 0.000 1.288 347 G CA -0.845 44.319 45.100 0.107 0.000 0.836 347 G HN 1.129 nan 8.290 nan 0.000 0.584 348 N N 0.960 119.668 118.700 0.014 0.000 2.444 348 N HA 0.448 5.188 4.740 -0.000 0.000 0.271 348 N C -1.055 174.322 175.510 -0.221 0.000 1.069 348 N CA -1.906 51.094 53.050 -0.084 0.000 0.965 348 N CB 1.714 40.181 38.487 -0.034 0.000 1.092 348 N HN 0.089 nan 8.380 nan 0.000 0.476 349 P HA -0.114 nan 4.420 nan 0.000 0.220 349 P C 0.965 178.094 177.300 -0.284 0.000 1.144 349 P CA 1.243 63.799 63.100 -0.907 0.000 0.800 349 P CB 0.228 31.562 31.700 -0.610 0.000 0.772 350 S N -2.689 112.944 115.700 -0.112 0.000 2.528 350 S HA 0.212 4.682 4.470 -0.000 0.000 0.219 350 S C 1.360 175.936 174.600 -0.041 0.000 0.985 350 S CA 0.607 58.799 58.200 -0.014 0.000 0.914 350 S CB -0.546 62.658 63.200 0.006 0.000 0.776 350 S HN 0.189 nan 8.310 nan 0.000 0.526 351 G N 0.824 109.629 108.800 0.007 0.000 3.364 351 G HA2 0.473 4.433 3.960 -0.000 0.000 0.191 351 G HA3 0.473 4.433 3.960 -0.000 0.000 0.191 351 G C -1.128 173.871 174.900 0.164 0.000 1.352 351 G CA -0.694 44.435 45.100 0.047 0.000 0.758 351 G HN 0.373 nan 8.290 nan 0.000 0.730 352 E N 0.361 120.682 120.200 0.200 0.000 2.227 352 E HA 0.524 4.873 4.350 -0.000 0.000 0.282 352 E C -1.229 175.610 176.600 0.398 0.000 1.015 352 E CA -0.287 56.302 56.400 0.315 0.000 0.823 352 E CB 1.603 31.515 29.700 0.353 0.000 1.081 352 E HN 0.527 nan 8.360 nan 0.000 0.396 353 Y N -0.529 119.868 120.300 0.162 0.000 2.871 353 Y HA 0.304 4.854 4.550 -0.000 0.000 0.331 353 Y C -0.956 174.918 175.900 -0.044 0.000 1.378 353 Y CA -1.153 56.903 58.100 -0.073 0.000 1.079 353 Y CB 0.714 39.112 38.460 -0.104 0.000 1.441 353 Y HN 0.654 nan 8.280 nan 0.000 0.446 354 W N 1.377 122.305 121.300 -0.620 0.000 2.592 354 W HA 0.190 4.850 4.660 -0.000 0.000 0.306 354 W C 0.519 176.849 176.519 -0.315 0.000 0.991 354 W CA 0.633 57.626 57.345 -0.588 0.000 1.430 354 W CB 0.782 29.665 29.460 -0.963 0.000 1.017 354 W HN 0.904 nan 8.180 nan 0.000 0.557 355 L N 1.430 122.591 121.223 -0.103 0.000 3.363 355 L HA -0.231 4.109 4.340 -0.000 0.000 0.346 355 L C 0.229 177.018 176.870 -0.135 0.000 3.762 355 L CA 3.206 58.009 54.840 -0.062 0.000 1.796 355 L CB -1.546 40.425 42.059 -0.146 0.000 3.000 355 L HN 0.428 nan 8.230 nan 0.000 0.779 356 G N -1.943 106.669 108.800 -0.313 0.000 2.801 356 G HA2 0.023 3.983 3.960 -0.000 0.000 0.648 356 G HA3 0.023 3.983 3.960 -0.000 0.000 0.648 356 G C 0.032 174.853 174.900 -0.133 0.000 1.415 356 G CA -0.050 45.026 45.100 -0.040 0.000 0.887 356 G HN 0.406 nan 8.290 nan 0.000 0.627 357 N N 0.370 118.973 118.700 -0.162 0.000 2.166 357 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 357 N C 1.999 177.133 175.510 -0.627 0.000 1.019 357 N CA 1.554 54.237 53.050 -0.613 0.000 0.856 357 N CB -0.015 37.651 38.487 -1.369 0.000 0.993 357 N HN 0.766 nan 8.380 nan 0.000 0.426 358 E N 0.677 120.701 120.200 -0.294 0.000 2.031 358 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 358 E C 1.788 178.491 176.600 0.172 0.000 0.994 358 E CA 0.932 57.408 56.400 0.126 0.000 0.800 358 E CB -0.583 29.335 29.700 0.364 0.000 0.752 358 E HN 0.289 nan 8.360 nan 0.000 0.447 359 F N 0.153 120.088 119.950 -0.025 0.000 2.126 359 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 359 F C 2.004 177.638 175.800 -0.276 0.000 1.096 359 F CA 1.444 59.210 58.000 -0.390 0.000 1.255 359 F CB -0.319 38.220 39.000 -0.768 0.000 0.997 359 F HN -0.024 nan 8.300 nan 0.000 0.479 360 V N -0.941 118.838 119.914 -0.225 0.000 2.548 360 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 360 V C 2.572 178.508 176.094 -0.263 0.000 1.055 360 V CA 1.776 63.902 62.300 -0.289 0.000 1.065 360 V CB -0.718 31.003 31.823 -0.170 0.000 0.681 360 V HN 0.489 nan 8.190 nan 0.000 0.462 361 S N -0.709 114.895 115.700 -0.160 0.000 2.371 361 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 361 S C 2.023 176.591 174.600 -0.054 0.000 1.029 361 S CA 1.417 59.599 58.200 -0.031 0.000 0.978 361 S CB -0.136 63.185 63.200 0.202 0.000 0.833 361 S HN 0.673 nan 8.310 nan 0.000 0.466 362 Q N 0.247 119.996 119.800 -0.086 0.000 2.119 362 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 362 Q C 2.223 178.103 176.000 -0.200 0.000 0.972 362 Q CA 1.281 57.032 55.803 -0.087 0.000 0.847 362 Q CB -0.219 28.507 28.738 -0.020 0.000 0.903 362 Q HN 0.521 nan 8.270 nan 0.000 0.433 363 L N 0.243 121.216 121.223 -0.417 0.000 2.044 363 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 363 L C 2.577 179.295 176.870 -0.253 0.000 1.075 363 L CA 1.611 56.192 54.840 -0.432 0.000 0.747 363 L CB -0.853 40.737 42.059 -0.781 0.000 0.903 363 L HN 0.359 nan 8.230 nan 0.000 0.435 364 T N -4.079 110.295 114.554 -0.299 0.000 3.098 364 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 364 T C 1.213 175.907 174.700 -0.010 0.000 1.145 364 T CA 1.276 63.308 62.100 -0.113 0.000 1.092 364 T CB -0.399 68.315 68.868 -0.257 0.000 0.908 364 T HN 0.327 nan 8.240 nan 0.000 0.526 365 N N 0.134 118.812 118.700 -0.037 0.000 2.368 365 N HA 0.153 4.893 4.740 -0.000 0.000 0.178 365 N C 1.836 177.331 175.510 -0.025 0.000 1.076 365 N CA -0.102 52.915 53.050 -0.054 0.000 0.889 365 N CB 0.015 38.483 38.487 -0.031 0.000 1.040 365 N HN 0.351 nan 8.380 nan 0.000 0.463 366 Q N 0.385 120.192 119.800 0.012 0.000 2.224 366 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 366 Q C 0.149 176.172 176.000 0.039 0.000 0.970 366 Q CA 1.082 56.901 55.803 0.027 0.000 0.865 366 Q CB 0.274 29.035 28.738 0.038 0.000 0.922 366 Q HN 0.466 nan 8.270 nan 0.000 0.445 367 Q N -1.964 117.888 119.800 0.087 0.000 2.854 367 Q HA 0.354 4.693 4.340 -0.000 0.000 0.328 367 Q C -1.320 174.729 176.000 0.083 0.000 0.808 367 Q CA -0.977 54.845 55.803 0.032 0.000 0.817 367 Q CB 0.679 29.393 28.738 -0.040 0.000 1.377 367 Q HN -0.101 nan 8.270 nan 0.000 0.497 368 R N 0.367 120.862 120.500 -0.008 0.000 2.221 368 R HA 0.466 4.806 4.340 -0.000 0.000 0.327 368 R C -1.317 174.960 176.300 -0.038 0.000 1.033 368 R CA -0.041 56.127 56.100 0.113 0.000 0.887 368 R CB 0.544 30.885 30.300 0.069 0.000 1.057 368 R HN 0.393 nan 8.270 nan 0.000 0.455 369 Y N 0.946 121.355 120.300 0.182 0.000 2.468 369 Y HA 0.372 4.922 4.550 -0.000 0.000 0.342 369 Y C 0.138 176.198 175.900 0.267 0.000 1.021 369 Y CA -0.870 57.340 58.100 0.183 0.000 1.079 369 Y CB 1.818 40.394 38.460 0.193 0.000 1.226 369 Y HN 0.193 nan 8.280 nan 0.000 0.460 370 V N 4.039 124.176 119.914 0.372 0.000 2.612 370 V HA 0.341 4.461 4.120 -0.000 0.000 0.301 370 V C -0.905 175.410 176.094 0.369 0.000 1.046 370 V CA -0.781 61.729 62.300 0.349 0.000 0.946 370 V CB 1.731 33.716 31.823 0.270 0.000 1.003 370 V HN 0.477 nan 8.190 nan 0.000 0.459 371 L N 4.872 126.259 121.223 0.274 0.000 2.325 371 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 371 L C -0.448 176.490 176.870 0.113 0.000 1.004 371 L CA -0.154 54.705 54.840 0.032 0.000 0.823 371 L CB 1.100 42.903 42.059 -0.427 0.000 1.236 371 L HN 0.651 nan 8.230 nan 0.000 0.415 372 K N 5.933 126.327 120.400 -0.010 0.000 2.274 372 K HA 0.615 4.935 4.320 -0.000 0.000 0.262 372 K C -1.423 175.059 176.600 -0.196 0.000 0.961 372 K CA -0.546 55.661 56.287 -0.133 0.000 0.833 372 K CB 1.087 33.291 32.500 -0.493 0.000 1.102 372 K HN 0.713 nan 8.250 nan 0.000 0.436 373 I N 4.183 124.664 120.570 -0.148 0.000 2.382 373 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 373 I C -0.381 175.579 176.117 -0.262 0.000 1.002 373 I CA -0.859 60.302 61.300 -0.230 0.000 1.135 373 I CB 1.292 39.087 38.000 -0.341 0.000 1.288 373 I HN 0.542 nan 8.210 nan 0.000 0.448 374 H N 7.642 126.532 119.070 -0.300 0.000 2.459 374 H HA 0.623 5.179 4.556 -0.000 0.000 0.332 374 H C -1.435 173.726 175.328 -0.279 0.000 1.094 374 H CA -0.372 55.509 56.048 -0.279 0.000 1.224 374 H CB 1.558 31.163 29.762 -0.262 0.000 1.449 374 H HN 0.481 nan 8.280 nan 0.000 0.484 375 L N 4.066 124.961 121.223 -0.546 0.000 2.341 375 L HA 0.534 4.874 4.340 -0.000 0.000 0.267 375 L C -0.384 176.411 176.870 -0.125 0.000 1.009 375 L CA -0.929 53.749 54.840 -0.270 0.000 0.819 375 L CB 2.267 44.146 42.059 -0.300 0.000 1.323 375 L HN 0.435 nan 8.230 nan 0.000 0.425 376 K N 1.081 121.553 120.400 0.121 0.000 2.427 376 K HA 0.422 4.742 4.320 -0.000 0.000 0.252 376 K C -1.482 175.216 176.600 0.163 0.000 0.931 376 K CA -0.897 55.489 56.287 0.165 0.000 0.793 376 K CB 2.523 35.045 32.500 0.036 0.000 1.211 376 K HN 0.651 nan 8.250 nan 0.000 0.426 377 D N -0.241 120.262 120.400 0.171 0.000 2.588 377 D HA 0.192 4.832 4.640 -0.000 0.000 0.268 377 D C 0.037 176.331 176.300 -0.010 0.000 1.176 377 D CA -0.644 53.398 54.000 0.069 0.000 1.080 377 D CB 0.340 41.045 40.800 -0.158 0.000 1.186 377 D HN 0.502 nan 8.370 nan 0.000 0.619 378 W N -1.156 120.257 121.300 0.189 0.000 3.388 378 W HA 0.270 4.930 4.660 -0.000 0.000 0.324 378 W C 0.744 177.317 176.519 0.090 0.000 1.250 378 W CA -0.181 57.233 57.345 0.115 0.000 1.809 378 W CB 0.272 29.770 29.460 0.063 0.000 1.083 378 W HN 0.347 nan 8.180 nan 0.000 0.685 379 E N -0.533 119.804 120.200 0.230 0.000 2.526 379 E HA 0.235 4.585 4.350 -0.000 0.000 0.208 379 E C 1.747 178.409 176.600 0.104 0.000 0.997 379 E CA 0.574 57.062 56.400 0.146 0.000 0.961 379 E CB 0.500 30.255 29.700 0.090 0.000 1.030 379 E HN 0.069 nan 8.360 nan 0.000 0.483 380 G N 0.840 109.699 108.800 0.098 0.000 2.157 380 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.239 380 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.239 380 G C -0.023 174.934 174.900 0.095 0.000 0.982 380 G CA -0.132 45.016 45.100 0.079 0.000 0.650 380 G HN 0.193 nan 8.290 nan 0.000 0.527 381 N N 0.672 119.451 118.700 0.132 0.000 2.489 381 N HA 0.600 5.340 4.740 -0.000 0.000 0.284 381 N C -0.085 175.590 175.510 0.275 0.000 1.158 381 N CA -0.055 53.113 53.050 0.196 0.000 0.965 381 N CB 1.162 39.797 38.487 0.248 0.000 1.195 381 N HN 0.556 nan 8.380 nan 0.000 0.506 382 E N -0.336 119.971 120.200 0.178 0.000 2.393 382 E HA 0.795 5.145 4.350 -0.000 0.000 0.273 382 E C -1.146 175.219 176.600 -0.392 0.000 0.918 382 E CA -1.063 55.318 56.400 -0.032 0.000 0.773 382 E CB 2.436 32.170 29.700 0.057 0.000 1.275 382 E HN 0.649 nan 8.360 nan 0.000 0.451 383 A N 0.942 123.238 122.820 -0.873 0.000 2.581 383 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 383 A C -2.120 174.950 177.584 -0.857 0.000 1.119 383 A CA -0.727 50.747 52.037 -0.939 0.000 0.670 383 A CB 1.216 19.221 19.000 -1.657 0.000 1.280 383 A HN 0.659 nan 8.150 nan 0.000 0.425 384 Y N -1.622 118.233 120.300 -0.742 0.000 2.609 384 Y HA 0.842 5.392 4.550 -0.000 0.000 0.336 384 Y C -0.736 174.918 175.900 -0.411 0.000 1.129 384 Y CA -0.902 56.849 58.100 -0.583 0.000 1.040 384 Y CB 1.044 39.251 38.460 -0.421 0.000 1.310 384 Y HN 0.630 nan 8.280 nan 0.000 0.460 385 S N 2.368 117.834 115.700 -0.390 0.000 2.542 385 S HA 0.770 5.240 4.470 -0.000 0.000 0.293 385 S C -1.931 172.566 174.600 -0.172 0.000 1.089 385 S CA -0.615 57.367 58.200 -0.364 0.000 0.961 385 S CB 1.723 64.855 63.200 -0.112 0.000 1.062 385 S HN 0.748 nan 8.310 nan 0.000 0.483 386 L N 2.863 123.924 121.223 -0.270 0.000 2.431 386 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 386 L C -2.184 174.527 176.870 -0.266 0.000 0.978 386 L CA -0.400 54.401 54.840 -0.066 0.000 0.822 386 L CB 1.309 43.459 42.059 0.152 0.000 1.310 386 L HN 0.695 nan 8.230 nan 0.000 0.409 387 Y N 3.114 123.474 120.300 0.099 0.000 2.326 387 Y HA 0.343 4.893 4.550 -0.000 0.000 0.331 387 Y C 1.106 177.106 175.900 0.166 0.000 0.962 387 Y CA -0.543 57.629 58.100 0.119 0.000 1.167 387 Y CB 1.743 40.267 38.460 0.108 0.000 1.148 387 Y HN 0.698 nan 8.280 nan 0.000 0.463 388 E N 0.955 121.317 120.200 0.269 0.000 2.130 388 E HA -0.237 4.112 4.350 -0.000 0.000 0.196 388 E C -0.090 176.713 176.600 0.339 0.000 0.998 388 E CA 1.448 57.992 56.400 0.241 0.000 0.806 388 E CB 0.041 29.844 29.700 0.173 0.000 0.738 388 E HN 0.449 nan 8.360 nan 0.000 0.459 389 H N -1.643 117.582 119.070 0.259 0.000 2.771 389 H HA 0.431 4.987 4.556 -0.000 0.000 0.361 389 H C -1.893 173.655 175.328 0.367 0.000 1.108 389 H CA -1.261 54.951 56.048 0.272 0.000 1.201 389 H CB 0.912 30.797 29.762 0.206 0.000 1.681 389 H HN -0.028 nan 8.280 nan 0.000 0.534 390 F N 6.965 126.777 119.950 -0.231 0.000 2.604 390 F HA 0.495 5.021 4.527 -0.000 0.000 0.316 390 F C -2.451 173.269 175.800 -0.134 0.000 1.136 390 F CA -0.570 57.306 58.000 -0.208 0.000 0.989 390 F CB 0.968 39.902 39.000 -0.109 0.000 1.258 390 F HN 0.546 nan 8.300 nan 0.000 0.451 391 Y N 4.681 124.282 120.300 -1.165 0.000 2.558 391 Y HA 0.759 5.308 4.550 -0.000 0.000 0.333 391 Y C -2.612 172.853 175.900 -0.724 0.000 1.125 391 Y CA -1.669 55.847 58.100 -0.972 0.000 1.039 391 Y CB 0.921 39.099 38.460 -0.471 0.000 1.331 391 Y HN 0.590 nan 8.280 nan 0.000 0.456 392 L N 3.134 124.088 121.223 -0.449 0.000 2.295 392 L HA 0.584 4.924 4.340 -0.000 0.000 0.285 392 L C 0.362 177.313 176.870 0.135 0.000 1.035 392 L CA -0.082 54.662 54.840 -0.159 0.000 0.806 392 L CB 1.683 43.718 42.059 -0.042 0.000 1.214 392 L HN 0.909 nan 8.230 nan 0.000 0.426 393 S N 0.553 116.379 115.700 0.209 0.000 2.617 393 S HA 0.330 4.800 4.470 -0.000 0.000 0.259 393 S C 0.324 175.084 174.600 0.266 0.000 1.301 393 S CA -0.557 57.804 58.200 0.268 0.000 0.984 393 S CB 0.643 63.999 63.200 0.260 0.000 0.954 393 S HN 0.768 nan 8.310 nan 0.000 0.572 394 S N 0.199 116.008 115.700 0.181 0.000 2.587 394 S HA 0.088 4.558 4.470 -0.000 0.000 0.260 394 S C 1.016 175.557 174.600 -0.098 0.000 1.353 394 S CA -0.411 57.862 58.200 0.122 0.000 0.995 394 S CB 0.166 63.419 63.200 0.088 0.000 0.912 394 S HN 0.824 nan 8.310 nan 0.000 0.568 395 E N 0.269 120.291 120.200 -0.297 0.000 2.204 395 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 395 E C 1.438 177.930 176.600 -0.180 0.000 0.990 395 E CA 1.206 57.220 56.400 -0.643 0.000 0.821 395 E CB -0.138 29.375 29.700 -0.311 0.000 0.750 395 E HN 0.724 nan 8.360 nan 0.000 0.477 396 E N 0.304 120.468 120.200 -0.061 0.000 2.118 396 E HA -0.132 4.217 4.350 -0.000 0.000 0.195 396 E C 1.364 177.969 176.600 0.008 0.000 0.992 396 E CA 0.894 57.288 56.400 -0.010 0.000 0.804 396 E CB -0.027 29.682 29.700 0.014 0.000 0.741 396 E HN 0.306 nan 8.360 nan 0.000 0.458 397 L N 0.956 122.197 121.223 0.030 0.000 2.737 397 L HA 0.162 4.502 4.340 -0.000 0.000 0.236 397 L C -0.256 176.682 176.870 0.114 0.000 1.219 397 L CA -0.255 54.630 54.840 0.075 0.000 1.021 397 L CB -0.389 41.736 42.059 0.110 0.000 1.291 397 L HN 0.087 nan 8.230 nan 0.000 0.470 398 N N -0.206 118.558 118.700 0.106 0.000 2.735 398 N HA -0.282 4.458 4.740 -0.000 0.000 0.248 398 N C -0.460 175.296 175.510 0.410 0.000 1.083 398 N CA 0.692 53.929 53.050 0.312 0.000 0.703 398 N CB -1.548 37.123 38.487 0.307 0.000 1.005 398 N HN 0.355 nan 8.380 nan 0.000 0.550 399 Y N -2.128 118.364 120.300 0.321 0.000 3.225 399 Y HA -0.298 4.252 4.550 -0.000 0.000 0.211 399 Y C 1.181 177.259 175.900 0.296 0.000 1.223 399 Y CA 1.025 59.266 58.100 0.234 0.000 1.284 399 Y CB -2.030 36.496 38.460 0.109 0.000 1.367 399 Y HN 0.333 nan 8.280 nan 0.000 0.566 400 R N 1.160 121.843 120.500 0.305 0.000 2.538 400 R HA 0.274 4.614 4.340 -0.000 0.000 0.282 400 R C 0.456 176.653 176.300 -0.171 0.000 1.009 400 R CA -0.151 56.026 56.100 0.128 0.000 1.063 400 R CB 0.303 30.607 30.300 0.007 0.000 0.945 400 R HN 0.521 nan 8.270 nan 0.000 0.414 401 I N 3.750 124.090 120.570 -0.384 0.000 2.662 401 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 401 I C -0.562 174.974 176.117 -0.969 0.000 1.046 401 I CA -0.408 60.429 61.300 -0.771 0.000 1.361 401 I CB 0.577 37.787 38.000 -1.317 0.000 1.429 401 I HN 0.692 nan 8.210 nan 0.000 0.558 402 H N 7.863 126.523 119.070 -0.684 0.000 2.924 402 H HA 0.445 5.001 4.556 -0.000 0.000 0.333 402 H C -1.224 173.881 175.328 -0.373 0.000 0.979 402 H CA -0.481 55.212 56.048 -0.591 0.000 1.326 402 H CB 1.433 30.546 29.762 -1.082 0.000 1.600 402 H HN 0.421 nan 8.280 nan 0.000 0.520 403 L N 2.750 123.899 121.223 -0.123 0.000 2.362 403 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 403 L C -0.257 176.709 176.870 0.160 0.000 1.002 403 L CA -0.684 54.136 54.840 -0.032 0.000 0.818 403 L CB 2.217 44.118 42.059 -0.264 0.000 1.298 403 L HN 0.332 nan 8.230 nan 0.000 0.420 404 K N 0.738 121.313 120.400 0.292 0.000 2.542 404 K HA 0.535 4.855 4.320 -0.000 0.000 0.259 404 K C -0.333 176.434 176.600 0.278 0.000 0.932 404 K CA -0.512 55.937 56.287 0.270 0.000 0.820 404 K CB 2.188 34.842 32.500 0.257 0.000 1.345 404 K HN 0.804 nan 8.250 nan 0.000 0.432 405 G N 2.255 111.164 108.800 0.182 0.000 2.368 405 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.290 405 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.290 405 G C -0.592 174.335 174.900 0.044 0.000 1.098 405 G CA -0.167 45.000 45.100 0.112 0.000 1.073 405 G HN 0.375 nan 8.290 nan 0.000 0.511 406 L N 1.659 122.867 121.223 -0.025 0.000 2.426 406 L HA 0.783 5.123 4.340 -0.000 0.000 0.271 406 L C 0.886 177.636 176.870 -0.200 0.000 1.169 406 L CA 1.226 55.912 54.840 -0.257 0.000 0.836 406 L CB 1.031 42.954 42.059 -0.227 0.000 1.112 406 L HN 0.977 nan 8.230 nan 0.000 0.465 407 T N 1.313 115.706 114.554 -0.269 0.000 2.762 407 T HA 0.916 5.266 4.350 -0.000 0.000 0.301 407 T C -0.244 174.247 174.700 -0.349 0.000 1.299 407 T CA -0.266 61.712 62.100 -0.202 0.000 1.005 407 T CB 1.150 69.966 68.868 -0.086 0.000 1.377 407 T HN 1.635 nan 8.240 nan 0.000 0.504 408 G N 0.018 108.570 108.800 -0.413 0.000 2.384 408 G HA2 0.278 4.238 3.960 -0.000 0.000 0.668 408 G HA3 0.278 4.238 3.960 -0.000 0.000 0.668 408 G C 0.303 174.814 174.900 -0.649 0.000 1.280 408 G CA 0.632 45.178 45.100 -0.924 0.000 0.992 408 G HN 1.922 nan 8.290 nan 0.000 0.512 409 T N -2.573 111.499 114.554 -0.803 0.000 3.069 409 T HA 0.576 4.926 4.350 -0.000 0.000 0.252 409 T C 1.437 175.873 174.700 -0.441 0.000 1.053 409 T CA 1.397 63.226 62.100 -0.451 0.000 0.964 409 T CB 0.752 69.415 68.868 -0.343 0.000 1.005 409 T HN 1.980 nan 8.240 nan 0.000 0.532 410 A N 0.955 123.498 122.820 -0.463 0.000 2.833 410 A HA 0.754 5.074 4.320 -0.000 0.000 0.293 410 A C 1.027 178.700 177.584 0.148 0.000 1.338 410 A CA -0.109 51.770 52.037 -0.265 0.000 0.959 410 A CB -0.988 17.811 19.000 -0.335 0.000 1.094 410 A HN 1.277 nan 8.150 nan 0.000 0.569 411 G N -0.762 108.065 108.800 0.044 0.000 2.592 411 G HA2 0.019 3.979 3.960 -0.000 0.000 0.685 411 G HA3 0.019 3.979 3.960 -0.000 0.000 0.685 411 G C -0.069 174.804 174.900 -0.045 0.000 1.278 411 G CA -0.131 45.019 45.100 0.083 0.000 0.822 411 G HN 0.212 nan 8.290 nan 0.000 0.652 412 K N -0.597 119.748 120.400 -0.091 0.000 2.361 412 K HA 0.431 4.751 4.320 -0.000 0.000 0.194 412 K C 0.767 177.262 176.600 -0.176 0.000 1.032 412 K CA 0.404 56.619 56.287 -0.120 0.000 1.048 412 K CB 0.084 32.528 32.500 -0.093 0.000 0.842 412 K HN 0.501 nan 8.250 nan 0.000 0.526 413 I N 0.048 120.428 120.570 -0.318 0.000 2.441 413 I HA 0.208 4.378 4.170 -0.000 0.000 0.295 413 I C -0.231 175.683 176.117 -0.337 0.000 0.994 413 I CA -0.727 60.297 61.300 -0.460 0.000 1.144 413 I CB 1.834 39.242 38.000 -0.986 0.000 1.314 413 I HN -0.196 nan 8.210 nan 0.000 0.445 414 S N 2.957 118.595 115.700 -0.103 0.000 2.498 414 S HA 0.097 4.567 4.470 -0.000 0.000 0.281 414 S C 1.214 175.854 174.600 0.067 0.000 1.265 414 S CA -0.216 58.039 58.200 0.092 0.000 1.071 414 S CB 0.331 63.671 63.200 0.233 0.000 0.894 414 S HN 0.659 nan 8.310 nan 0.000 0.491 415 S N 4.412 120.025 115.700 -0.145 0.000 2.474 415 S HA 0.079 4.549 4.470 -0.000 0.000 0.235 415 S C 0.608 175.085 174.600 -0.205 0.000 0.997 415 S CA 0.541 58.505 58.200 -0.394 0.000 0.949 415 S CB -0.288 61.872 63.200 -1.733 0.000 0.766 415 S HN 0.725 nan 8.310 nan 0.000 0.517 416 I N 2.102 122.636 120.570 -0.060 0.000 2.315 416 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 416 I C -0.002 176.149 176.117 0.056 0.000 1.006 416 I CA -0.439 60.912 61.300 0.085 0.000 1.265 416 I CB 1.238 39.246 38.000 0.013 0.000 1.387 416 I HN -0.060 nan 8.210 nan 0.000 0.475 417 S N 6.430 122.178 115.700 0.080 0.000 2.673 417 S HA -0.025 4.445 4.470 -0.000 0.000 0.308 417 S C 0.441 175.052 174.600 0.018 0.000 1.246 417 S CA -0.463 57.776 58.200 0.064 0.000 1.077 417 S CB 0.018 63.266 63.200 0.080 0.000 0.814 417 S HN 0.457 nan 8.310 nan 0.000 0.503 418 Q N 2.526 122.343 119.800 0.029 0.000 2.841 418 Q HA 0.098 4.438 4.340 -0.000 0.000 0.198 418 Q C -1.708 174.291 176.000 -0.002 0.000 1.135 418 Q CA -0.891 54.921 55.803 0.015 0.000 1.167 418 Q CB -0.738 28.022 28.738 0.036 0.000 1.288 418 Q HN 0.399 nan 8.270 nan 0.000 0.670 419 P HA -0.154 nan 4.420 nan 0.000 0.014 419 P C -0.393 176.878 177.300 -0.049 0.000 0.572 419 P CA 1.203 64.302 63.100 -0.001 0.000 1.035 419 P CB -1.343 30.370 31.700 0.021 0.000 1.909 420 G N 0.541 109.265 108.800 -0.127 0.000 2.572 420 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.254 420 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.254 420 G C 0.336 175.150 174.900 -0.144 0.000 0.688 420 G CA 0.008 44.979 45.100 -0.214 0.000 1.025 420 G HN 0.411 nan 8.290 nan 0.000 0.313 421 N N 1.215 119.892 118.700 -0.038 0.000 2.476 421 N HA 0.311 5.051 4.740 -0.000 0.000 0.275 421 N C 0.162 175.779 175.510 0.178 0.000 1.190 421 N CA -0.751 52.342 53.050 0.072 0.000 0.977 421 N CB 0.844 39.408 38.487 0.129 0.000 1.200 421 N HN 0.486 nan 8.380 nan 0.000 0.515 422 D N -0.127 120.390 120.400 0.196 0.000 2.372 422 D HA 0.065 4.705 4.640 -0.000 0.000 0.243 422 D C -0.683 175.846 176.300 0.381 0.000 1.297 422 D CA 0.185 54.362 54.000 0.294 0.000 0.958 422 D CB 0.376 41.315 40.800 0.231 0.000 1.114 422 D HN 0.229 nan 8.370 nan 0.000 0.496 423 F N -0.154 119.941 119.950 0.242 0.000 2.397 423 F HA 0.329 4.856 4.527 -0.000 0.000 0.331 423 F C 0.017 175.928 175.800 0.185 0.000 1.090 423 F CA -0.027 57.956 58.000 -0.028 0.000 1.065 423 F CB 1.073 39.980 39.000 -0.155 0.000 1.184 423 F HN -0.040 nan 8.300 nan 0.000 0.499 424 S N 1.765 117.274 115.700 -0.320 0.000 2.541 424 S HA 0.664 5.134 4.470 -0.000 0.000 0.280 424 S C -0.798 173.750 174.600 -0.086 0.000 1.112 424 S CA -0.728 57.492 58.200 0.033 0.000 0.925 424 S CB 1.915 65.199 63.200 0.141 0.000 1.067 424 S HN 0.775 nan 8.310 nan 0.000 0.479 425 T N -1.339 113.312 114.554 0.162 0.000 2.887 425 T HA 0.446 4.795 4.350 -0.000 0.000 0.292 425 T C 1.004 175.788 174.700 0.140 0.000 1.087 425 T CA -1.133 61.053 62.100 0.142 0.000 1.009 425 T CB 1.251 70.314 68.868 0.326 0.000 1.203 425 T HN 0.578 nan 8.240 nan 0.000 0.518 426 K N 0.622 121.094 120.400 0.120 0.000 2.173 426 K HA -0.195 4.124 4.320 -0.000 0.000 0.207 426 K C 0.753 177.399 176.600 0.077 0.000 1.046 426 K CA 2.174 58.508 56.287 0.078 0.000 0.929 426 K CB -0.596 31.946 32.500 0.071 0.000 0.720 426 K HN 0.723 nan 8.250 nan 0.000 0.453 427 D N -0.091 120.380 120.400 0.120 0.000 2.463 427 D HA 0.137 4.777 4.640 -0.000 0.000 0.224 427 D C 0.041 176.384 176.300 0.072 0.000 1.174 427 D CA -0.289 53.766 54.000 0.091 0.000 0.829 427 D CB 0.608 41.471 40.800 0.104 0.000 0.993 427 D HN 0.320 nan 8.370 nan 0.000 0.497 428 G N 0.516 109.371 108.800 0.091 0.000 3.594 428 G HA2 0.083 4.043 3.960 -0.000 0.000 0.295 428 G HA3 0.083 4.043 3.960 -0.000 0.000 0.295 428 G C -1.275 173.655 174.900 0.050 0.000 1.576 428 G CA -0.708 44.405 45.100 0.021 0.000 0.661 428 G HN -0.002 nan 8.290 nan 0.000 0.452 429 D N 1.155 121.563 120.400 0.013 0.000 2.346 429 D HA 0.114 4.753 4.640 -0.000 0.000 0.260 429 D C 0.362 176.677 176.300 0.025 0.000 1.252 429 D CA 0.102 54.114 54.000 0.021 0.000 0.895 429 D CB 0.638 41.437 40.800 -0.002 0.000 1.097 429 D HN 0.288 nan 8.370 nan 0.000 0.489 430 N N 3.040 121.781 118.700 0.068 0.000 2.305 430 N HA 0.049 4.788 4.740 -0.000 0.000 0.248 430 N C -0.510 175.061 175.510 0.101 0.000 1.290 430 N CA -0.341 52.756 53.050 0.079 0.000 0.873 430 N CB 0.597 39.155 38.487 0.119 0.000 1.261 430 N HN 0.506 nan 8.380 nan 0.000 0.504 431 D N -0.115 120.343 120.400 0.097 0.000 2.478 431 D HA 0.188 4.828 4.640 -0.000 0.000 0.274 431 D C 0.663 177.010 176.300 0.078 0.000 1.234 431 D CA -0.142 53.928 54.000 0.116 0.000 1.069 431 D CB 0.817 41.692 40.800 0.126 0.000 1.113 431 D HN -0.320 nan 8.370 nan 0.000 0.571 432 K N -0.824 119.623 120.400 0.079 0.000 2.576 432 K HA 0.227 4.547 4.320 -0.000 0.000 0.209 432 K C -0.817 175.807 176.600 0.039 0.000 1.049 432 K CA -0.460 55.860 56.287 0.055 0.000 1.140 432 K CB -0.154 32.382 32.500 0.059 0.000 0.871 432 K HN 0.380 nan 8.250 nan 0.000 0.479 433 C N 0.655 119.972 119.300 0.029 0.000 2.376 433 C HA 0.381 4.841 4.460 -0.000 0.000 0.335 433 C C 1.814 176.803 174.990 -0.001 0.000 1.229 433 C CA -0.750 58.274 59.018 0.010 0.000 1.867 433 C CB -0.130 27.606 27.740 -0.006 0.000 2.319 433 C HN 0.403 nan 8.230 nan 0.000 0.515 434 I N 3.690 124.257 120.570 -0.005 0.000 2.916 434 I HA -0.021 4.149 4.170 -0.000 0.000 0.267 434 I C 1.429 177.535 176.117 -0.017 0.000 1.263 434 I CA 0.827 62.121 61.300 -0.009 0.000 1.471 434 I CB -1.111 36.883 38.000 -0.009 0.000 1.089 434 I HN 0.827 nan 8.210 nan 0.000 0.468 435 C N -0.552 118.734 119.300 -0.024 0.000 2.328 435 C HA 0.514 4.974 4.460 -0.000 0.000 0.378 435 C C 0.487 175.446 174.990 -0.052 0.000 1.249 435 C CA -1.306 57.689 59.018 -0.038 0.000 2.204 435 C CB 0.741 28.454 27.740 -0.045 0.000 2.218 435 C HN 0.226 nan 8.230 nan 0.000 0.564 436 K N 1.044 121.403 120.400 -0.068 0.000 2.290 436 K HA 0.300 4.620 4.320 -0.000 0.000 0.250 436 K C 0.657 177.153 176.600 -0.174 0.000 1.092 436 K CA -0.403 55.831 56.287 -0.089 0.000 1.006 436 K CB 0.433 32.897 32.500 -0.060 0.000 1.549 436 K HN 0.745 nan 8.250 nan 0.000 0.436 437 c N 0.427 118.862 118.600 -0.276 0.000 2.391 437 c HA -0.193 4.377 4.570 -0.000 0.000 0.276 437 c C 2.832 176.446 174.090 -0.795 0.000 1.217 437 c CA 1.379 57.352 56.329 -0.592 0.000 1.766 437 c CB -0.479 41.489 42.510 -0.904 0.000 2.046 437 c HN 0.873 nan 8.230 nan 0.000 0.475 438 S N -0.202 115.146 115.700 -0.587 0.000 2.383 438 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 438 S C 1.992 176.506 174.600 -0.143 0.000 1.030 438 S CA 1.584 59.620 58.200 -0.274 0.000 1.002 438 S CB -0.259 62.939 63.200 -0.003 0.000 0.829 438 S HN 0.739 nan 8.310 nan 0.000 0.467 439 Q N -0.267 119.461 119.800 -0.121 0.000 2.123 439 Q HA 0.002 4.342 4.340 -0.000 0.000 0.199 439 Q C 2.214 178.177 176.000 -0.062 0.000 0.966 439 Q CA 1.103 56.870 55.803 -0.060 0.000 0.845 439 Q CB -0.229 28.483 28.738 -0.044 0.000 0.907 439 Q HN 0.591 nan 8.270 nan 0.000 0.439 440 M N 0.339 119.875 119.600 -0.106 0.000 2.236 440 M HA -0.045 4.435 4.480 -0.000 0.000 0.266 440 M C 1.340 177.623 176.300 -0.028 0.000 1.070 440 M CA 1.280 56.543 55.300 -0.061 0.000 1.137 440 M CB 0.405 32.965 32.600 -0.067 0.000 1.378 440 M HN 0.134 nan 8.290 nan 0.000 0.426 441 L N -0.290 120.870 121.223 -0.105 0.000 2.731 441 L HA 0.237 4.577 4.340 -0.000 0.000 0.240 441 L C 0.283 177.164 176.870 0.018 0.000 1.120 441 L CA 0.334 55.150 54.840 -0.039 0.000 0.913 441 L CB -0.353 41.646 42.059 -0.100 0.000 1.213 441 L HN 0.474 nan 8.230 nan 0.000 0.515 442 T N -1.493 113.068 114.554 0.010 0.000 0.542 442 T HA 0.077 4.427 4.350 -0.000 0.000 0.774 442 T C 0.092 174.882 174.700 0.149 0.000 0.992 442 T CA -0.060 62.082 62.100 0.071 0.000 4.076 442 T CB -1.418 67.492 68.868 0.070 0.000 2.303 442 T HN 1.316 nan 8.240 nan 0.000 0.398 443 G N 1.506 110.415 108.800 0.182 0.000 2.690 443 G HA2 0.481 4.441 3.960 -0.000 0.000 0.686 443 G HA3 0.481 4.441 3.960 -0.000 0.000 0.686 443 G C 0.180 175.168 174.900 0.147 0.000 1.277 443 G CA 0.154 45.401 45.100 0.245 0.000 0.799 443 G HN 2.567 nan 8.290 nan 0.000 0.613 444 G N -0.968 107.738 108.800 -0.157 0.000 2.356 444 G HA2 0.665 4.624 3.960 -0.000 0.000 0.298 444 G HA3 0.665 4.624 3.960 -0.000 0.000 0.298 444 G C -0.766 173.508 174.900 -1.043 0.000 1.145 444 G CA -0.023 44.593 45.100 -0.805 0.000 0.850 444 G HN 1.213 nan 8.290 nan 0.000 0.487 445 W N 0.559 120.738 121.300 -1.867 0.000 2.926 445 W HA 0.437 5.096 4.660 -0.000 0.000 0.361 445 W C -1.189 174.299 176.519 -1.718 0.000 1.195 445 W CA -1.382 54.752 57.345 -2.018 0.000 1.177 445 W CB 0.842 29.334 29.460 -1.613 0.000 1.453 445 W HN 0.468 nan 8.180 nan 0.000 0.571 446 W N 4.191 124.927 121.300 -0.940 0.000 1.395 446 W HA 0.222 4.882 4.660 -0.000 0.000 0.451 446 W C -0.647 175.729 176.519 -0.239 0.000 0.619 446 W CA -0.498 56.551 57.345 -0.493 0.000 2.212 446 W CB -1.272 27.893 29.460 -0.492 0.000 1.537 446 W HN -0.088 nan 8.180 nan 0.000 0.275 447 F N 1.049 121.073 119.950 0.124 0.000 2.459 447 F HA -0.013 4.514 4.527 -0.000 0.000 0.346 447 F C 1.515 177.379 175.800 0.107 0.000 1.128 447 F CA 0.470 58.558 58.000 0.146 0.000 1.268 447 F CB 0.583 39.619 39.000 0.061 0.000 1.161 447 F HN 0.026 nan 8.300 nan 0.000 0.583 448 D N 1.644 122.227 120.400 0.304 0.000 2.626 448 D HA 0.224 4.864 4.640 -0.000 0.000 0.260 448 D C 0.476 176.866 176.300 0.150 0.000 1.281 448 D CA 0.370 54.478 54.000 0.180 0.000 1.098 448 D CB 0.158 41.042 40.800 0.139 0.000 0.923 448 D HN 0.413 nan 8.370 nan 0.000 0.233 449 A N -0.218 122.670 122.820 0.114 0.000 3.159 449 A HA 0.471 4.791 4.320 -0.000 0.000 0.301 449 A C -0.011 177.627 177.584 0.089 0.000 1.271 449 A CA -0.211 51.871 52.037 0.075 0.000 0.998 449 A CB -1.150 17.882 19.000 0.052 0.000 1.101 449 A HN 0.499 nan 8.150 nan 0.000 0.610 450 c N -0.985 117.701 118.600 0.143 0.000 2.592 450 c HA -0.054 4.516 4.570 -0.000 0.000 0.271 450 c C 1.480 175.677 174.090 0.179 0.000 0.964 450 c CA -0.351 56.094 56.329 0.193 0.000 2.771 450 c CB -2.280 40.261 42.510 0.053 0.000 1.632 450 c HN 1.111 nan 8.230 nan 0.000 0.394 451 G N 2.417 111.353 108.800 0.226 0.000 2.529 451 G HA2 0.483 4.442 3.960 -0.000 0.000 0.234 451 G HA3 0.483 4.442 3.960 -0.000 0.000 0.234 451 G C -1.023 173.896 174.900 0.032 0.000 1.527 451 G CA 0.242 45.417 45.100 0.126 0.000 1.062 451 G HN 0.441 nan 8.290 nan 0.000 0.558 452 P HA 0.187 nan 4.420 nan 0.000 0.255 452 P C -0.382 176.844 177.300 -0.123 0.000 1.301 452 P CA 0.336 63.353 63.100 -0.139 0.000 0.817 452 P CB 0.214 31.845 31.700 -0.116 0.000 1.259 453 S N -1.711 113.969 115.700 -0.033 0.000 2.595 453 S HA 0.606 5.075 4.470 -0.000 0.000 0.270 453 S C -1.369 172.975 174.600 -0.426 0.000 1.145 453 S CA -0.823 57.297 58.200 -0.133 0.000 0.825 453 S CB 1.224 64.375 63.200 -0.082 0.000 1.107 453 S HN -0.079 nan 8.310 nan 0.000 0.461 454 N N 0.399 118.615 118.700 -0.807 0.000 3.357 454 N HA 0.234 4.974 4.740 -0.000 0.000 0.206 454 N C -0.737 174.208 175.510 -0.942 0.000 1.458 454 N CA -0.396 51.873 53.050 -1.302 0.000 0.776 454 N CB 0.404 38.627 38.487 -0.440 0.000 1.626 454 N HN 0.458 nan 8.380 nan 0.000 0.644 455 L N 1.164 121.722 121.223 -1.108 0.000 2.465 455 L HA 0.246 4.586 4.340 -0.000 0.000 0.224 455 L C 0.929 177.615 176.870 -0.307 0.000 1.145 455 L CA 0.828 55.461 54.840 -0.345 0.000 0.834 455 L CB -0.416 41.682 42.059 0.065 0.000 0.944 455 L HN 0.508 nan 8.230 nan 0.000 0.451 456 N N -0.300 118.146 118.700 -0.422 0.000 2.327 456 N HA 0.147 4.887 4.740 -0.000 0.000 0.231 456 N C 0.789 176.231 175.510 -0.114 0.000 1.130 456 N CA 0.225 53.152 53.050 -0.205 0.000 0.845 456 N CB 0.245 38.836 38.487 0.172 0.000 1.073 456 N HN 0.193 nan 8.380 nan 0.000 0.496 457 G N -0.112 108.592 108.800 -0.160 0.000 2.588 457 G HA2 0.244 4.204 3.960 -0.000 0.000 0.278 457 G HA3 0.244 4.204 3.960 -0.000 0.000 0.278 457 G C 0.025 174.919 174.900 -0.009 0.000 1.307 457 G CA -0.560 44.512 45.100 -0.045 0.000 1.016 457 G HN 0.208 nan 8.290 nan 0.000 0.503 458 M N 0.134 119.739 119.600 0.009 0.000 2.238 458 M HA 0.215 4.694 4.480 -0.000 0.000 0.350 458 M C -0.818 175.404 176.300 -0.130 0.000 1.321 458 M CA -0.338 54.919 55.300 -0.071 0.000 1.097 458 M CB 0.399 32.896 32.600 -0.172 0.000 1.713 458 M HN 0.488 nan 8.290 nan 0.000 0.455 459 Y N 5.036 125.220 120.300 -0.194 0.000 2.359 459 Y HA 0.250 4.800 4.550 -0.000 0.000 0.334 459 Y C -1.659 174.099 175.900 -0.237 0.000 1.058 459 Y CA -0.102 57.940 58.100 -0.096 0.000 1.244 459 Y CB 0.278 38.742 38.460 0.007 0.000 1.187 459 Y HN 0.485 nan 8.280 nan 0.000 0.510 460 Y N 7.993 128.280 120.300 -0.021 0.000 2.335 460 Y HA 0.384 4.934 4.550 -0.000 0.000 0.338 460 Y C -1.945 173.931 175.900 -0.039 0.000 0.977 460 Y CA -2.484 55.610 58.100 -0.011 0.000 1.114 460 Y CB 1.085 39.453 38.460 -0.152 0.000 1.182 460 Y HN 0.545 nan 8.280 nan 0.000 0.463 461 P HA -0.011 nan 4.420 nan 0.000 0.275 461 P C -0.677 176.208 177.300 -0.693 0.000 1.270 461 P CA -0.513 62.590 63.100 0.004 0.000 0.791 461 P CB 0.883 32.642 31.700 0.099 0.000 1.089 462 Q N -0.074 119.198 119.800 -0.880 0.000 2.428 462 Q HA -0.057 4.282 4.340 -0.000 0.000 0.276 462 Q C 0.441 176.146 176.000 -0.492 0.000 1.059 462 Q CA 0.551 55.797 55.803 -0.928 0.000 0.923 462 Q CB -0.017 28.542 28.738 -0.298 0.000 1.283 462 Q HN 0.281 nan 8.270 nan 0.000 0.447 463 R N 1.141 121.378 120.500 -0.438 0.000 3.863 463 R HA -0.286 4.054 4.340 -0.000 0.000 0.313 463 R C 0.251 176.394 176.300 -0.262 0.000 1.202 463 R CA 1.357 57.297 56.100 -0.266 0.000 0.852 463 R CB -1.296 28.912 30.300 -0.154 0.000 1.292 463 R HN 0.812 nan 8.270 nan 0.000 0.519 464 Q N -0.125 119.460 119.800 -0.358 0.000 1.988 464 Q HA 0.066 4.406 4.340 -0.000 0.000 0.199 464 Q C 0.670 176.447 176.000 -0.372 0.000 0.767 464 Q CA 0.077 55.719 55.803 -0.269 0.000 0.966 464 Q CB 0.481 29.138 28.738 -0.135 0.000 1.219 464 Q HN 0.450 nan 8.270 nan 0.000 0.432 465 N N -0.143 118.233 118.700 -0.540 0.000 2.383 465 N HA -0.020 4.720 4.740 -0.000 0.000 0.192 465 N C 0.162 175.294 175.510 -0.629 0.000 1.141 465 N CA 0.545 53.226 53.050 -0.615 0.000 0.851 465 N CB 0.534 38.464 38.487 -0.927 0.000 0.976 465 N HN 0.107 nan 8.380 nan 0.000 0.465 466 T N -2.466 111.802 114.554 -0.476 0.000 2.942 466 T HA 0.359 4.709 4.350 -0.000 0.000 0.289 466 T C -0.043 174.493 174.700 -0.273 0.000 1.044 466 T CA -0.625 61.263 62.100 -0.353 0.000 1.023 466 T CB 1.036 69.772 68.868 -0.220 0.000 1.123 466 T HN 0.217 nan 8.240 nan 0.000 0.512 467 N N 0.304 118.904 118.700 -0.167 0.000 2.735 467 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 467 N C -1.149 174.268 175.510 -0.155 0.000 1.083 467 N CA 0.403 53.383 53.050 -0.117 0.000 0.703 467 N CB -0.743 37.679 38.487 -0.108 0.000 1.005 467 N HN 0.489 nan 8.380 nan 0.000 0.550 468 K N 0.460 120.738 120.400 -0.203 0.000 2.507 468 K HA 0.191 4.511 4.320 -0.000 0.000 0.253 468 K C -0.051 176.526 176.600 -0.038 0.000 0.969 468 K CA -0.552 55.588 56.287 -0.245 0.000 0.908 468 K CB 0.763 32.836 32.500 -0.712 0.000 1.127 468 K HN 0.054 nan 8.250 nan 0.000 0.437 469 F N 2.653 122.553 119.950 -0.083 0.000 2.604 469 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 469 F C 1.491 177.298 175.800 0.010 0.000 1.131 469 F CA 1.150 59.132 58.000 -0.030 0.000 1.457 469 F CB 0.119 39.099 39.000 -0.033 0.000 1.095 469 F HN 0.597 nan 8.300 nan 0.000 0.574 470 N N -0.599 118.180 118.700 0.131 0.000 2.416 470 N HA 0.023 4.763 4.740 -0.000 0.000 0.177 470 N C 1.450 177.082 175.510 0.204 0.000 1.036 470 N CA 0.290 53.444 53.050 0.175 0.000 0.901 470 N CB -0.092 38.573 38.487 0.296 0.000 0.976 470 N HN 0.320 nan 8.380 nan 0.000 0.444 471 G N 0.716 109.645 108.800 0.214 0.000 2.468 471 G HA2 0.223 4.183 3.960 -0.000 0.000 0.264 471 G HA3 0.223 4.183 3.960 -0.000 0.000 0.264 471 G C -0.005 174.922 174.900 0.044 0.000 1.460 471 G CA -0.482 44.754 45.100 0.227 0.000 1.060 471 G HN 0.130 nan 8.290 nan 0.000 0.543 472 I N 1.380 121.968 120.570 0.030 0.000 2.256 472 I HA 0.203 4.373 4.170 -0.000 0.000 0.294 472 I C 0.448 176.583 176.117 0.030 0.000 1.127 472 I CA -0.138 61.145 61.300 -0.027 0.000 1.247 472 I CB 0.105 38.078 38.000 -0.044 0.000 1.460 472 I HN 0.413 nan 8.210 nan 0.000 0.511 473 K N 6.112 126.506 120.400 -0.011 0.000 2.208 473 K HA 0.424 4.744 4.320 -0.000 0.000 0.247 473 K C -1.088 175.621 176.600 0.181 0.000 0.953 473 K CA -0.811 55.520 56.287 0.074 0.000 0.837 473 K CB 2.627 35.117 32.500 -0.017 0.000 1.131 473 K HN 0.559 nan 8.250 nan 0.000 0.431 474 W N 5.506 126.838 121.300 0.054 0.000 2.073 474 W HA 0.079 4.739 4.660 -0.000 0.000 0.295 474 W C -0.468 176.134 176.519 0.138 0.000 1.005 474 W CA -0.991 56.429 57.345 0.125 0.000 1.451 474 W CB 0.267 29.836 29.460 0.182 0.000 1.515 474 W HN 0.934 nan 8.180 nan 0.000 0.341 475 Y N 2.727 122.900 120.300 -0.213 0.000 2.038 475 Y HA -0.392 4.158 4.550 -0.000 0.000 0.266 475 Y C 1.376 177.109 175.900 -0.277 0.000 1.220 475 Y CA 2.701 60.615 58.100 -0.310 0.000 1.107 475 Y CB -0.697 37.434 38.460 -0.548 0.000 0.932 475 Y HN 0.311 nan 8.280 nan 0.000 0.500 476 Y N -1.436 118.804 120.300 -0.100 0.000 2.663 476 Y HA -0.125 4.425 4.550 -0.000 0.000 0.342 476 Y C 1.166 177.131 175.900 0.108 0.000 1.224 476 Y CA 0.740 58.791 58.100 -0.082 0.000 1.268 476 Y CB -0.832 37.622 38.460 -0.010 0.000 1.070 476 Y HN 0.471 nan 8.280 nan 0.000 0.491 477 W N -0.373 120.932 121.300 0.009 0.000 4.712 477 W HA 0.197 4.857 4.660 -0.000 0.000 0.191 477 W C 1.160 177.599 176.519 -0.133 0.000 1.193 477 W CA 0.004 57.364 57.345 0.024 0.000 2.258 477 W CB -0.117 29.439 29.460 0.160 0.000 0.953 477 W HN -0.420 nan 8.180 nan 0.000 0.923 478 K N 1.264 121.450 120.400 -0.356 0.000 2.374 478 K HA 0.394 4.713 4.320 -0.000 0.000 0.196 478 K C 0.645 176.990 176.600 -0.424 0.000 1.023 478 K CA 0.865 56.723 56.287 -0.714 0.000 1.103 478 K CB 0.305 32.147 32.500 -1.096 0.000 0.848 478 K HN 0.336 nan 8.250 nan 0.000 0.528 479 G N 1.049 109.618 108.800 -0.385 0.000 2.760 479 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.246 479 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.246 479 G C 0.538 175.429 174.900 -0.015 0.000 1.359 479 G CA -0.064 44.821 45.100 -0.357 0.000 0.861 479 G HN 0.077 nan 8.290 nan 0.000 0.541 480 S N -0.870 114.922 115.700 0.153 0.000 2.262 480 S HA -0.146 4.324 4.470 -0.000 0.000 0.493 480 S C 2.298 176.998 174.600 0.165 0.000 0.960 480 S CA 3.204 61.552 58.200 0.248 0.000 2.976 480 S CB -1.041 62.269 63.200 0.182 0.000 2.102 480 S HN 2.406 nan 8.310 nan 0.000 0.481 481 G N -0.161 108.712 108.800 0.122 0.000 3.496 481 G HA2 0.277 4.236 3.960 -0.000 0.000 0.273 481 G HA3 0.277 4.236 3.960 -0.000 0.000 0.273 481 G C -0.245 174.658 174.900 0.005 0.000 1.279 481 G CA -0.287 44.850 45.100 0.061 0.000 1.041 481 G HN 0.587 nan 8.290 nan 0.000 0.539 482 Y N 1.304 121.571 120.300 -0.056 0.000 2.359 482 Y HA 0.467 5.017 4.550 -0.000 0.000 0.334 482 Y C 0.349 176.231 175.900 -0.031 0.000 1.058 482 Y CA -0.280 57.780 58.100 -0.067 0.000 1.244 482 Y CB 1.293 39.695 38.460 -0.097 0.000 1.187 482 Y HN 0.048 nan 8.280 nan 0.000 0.510 483 S N 6.761 122.318 115.700 -0.239 0.000 2.433 483 S HA 0.490 4.960 4.470 -0.000 0.000 0.310 483 S C -0.639 174.025 174.600 0.107 0.000 1.097 483 S CA -0.789 57.398 58.200 -0.023 0.000 1.103 483 S CB 0.096 63.290 63.200 -0.010 0.000 0.992 483 S HN 0.707 nan 8.310 nan 0.000 0.469 484 L N 4.541 125.890 121.223 0.211 0.000 2.476 484 L HA 0.328 4.668 4.340 -0.000 0.000 0.264 484 L C 1.770 178.618 176.870 -0.036 0.000 1.224 484 L CA -0.135 54.828 54.840 0.205 0.000 0.821 484 L CB 0.406 42.566 42.059 0.169 0.000 1.101 484 L HN 0.702 nan 8.230 nan 0.000 0.488 485 K N 0.705 120.866 120.400 -0.397 0.000 2.211 485 K HA 0.238 4.558 4.320 -0.000 0.000 0.201 485 K C 0.079 176.500 176.600 -0.298 0.000 1.052 485 K CA 0.734 56.500 56.287 -0.869 0.000 0.973 485 K CB 0.426 31.930 32.500 -1.661 0.000 0.766 485 K HN 0.710 nan 8.250 nan 0.000 0.466 486 A N 0.507 123.235 122.820 -0.153 0.000 2.547 486 A HA 0.493 4.813 4.320 -0.000 0.000 0.297 486 A C -1.011 176.569 177.584 -0.007 0.000 1.056 486 A CA -0.675 51.342 52.037 -0.033 0.000 0.688 486 A CB 1.566 20.537 19.000 -0.049 0.000 1.282 486 A HN 0.225 nan 8.150 nan 0.000 0.400 487 T N -1.651 112.901 114.554 -0.003 0.000 2.900 487 T HA 0.818 5.168 4.350 -0.000 0.000 0.303 487 T C -0.696 173.984 174.700 -0.033 0.000 1.142 487 T CA -0.323 61.763 62.100 -0.024 0.000 1.007 487 T CB 1.906 70.758 68.868 -0.026 0.000 1.156 487 T HN 1.796 nan 8.240 nan 0.000 0.490 488 T N 2.040 116.559 114.554 -0.058 0.000 3.293 488 T HA 0.535 4.885 4.350 -0.000 0.000 0.320 488 T C -1.254 173.379 174.700 -0.112 0.000 0.995 488 T CA -0.633 61.416 62.100 -0.085 0.000 1.041 488 T CB 0.636 69.437 68.868 -0.111 0.000 1.058 488 T HN 0.749 nan 8.240 nan 0.000 0.453 489 M N 6.244 125.781 119.600 -0.105 0.000 2.205 489 M HA 0.635 5.115 4.480 -0.000 0.000 0.344 489 M C -0.164 176.044 176.300 -0.153 0.000 1.085 489 M CA -0.583 54.639 55.300 -0.129 0.000 1.001 489 M CB 1.698 34.257 32.600 -0.068 0.000 1.626 489 M HN 0.636 nan 8.290 nan 0.000 0.442 490 M N 4.150 123.656 119.600 -0.157 0.000 2.501 490 M HA 0.792 5.272 4.480 -0.000 0.000 0.293 490 M C -1.229 175.143 176.300 0.120 0.000 1.192 490 M CA -1.008 54.275 55.300 -0.029 0.000 0.886 490 M CB 2.336 34.905 32.600 -0.052 0.000 1.710 490 M HN 0.750 nan 8.290 nan 0.000 0.457 491 I N -0.597 120.140 120.570 0.279 0.000 2.846 491 I HA 0.897 5.067 4.170 -0.000 0.000 0.307 491 I C -1.033 175.373 176.117 0.481 0.000 1.053 491 I CA -0.746 60.782 61.300 0.381 0.000 1.050 491 I CB 2.420 40.544 38.000 0.206 0.000 1.239 491 I HN 1.003 nan 8.210 nan 0.000 0.439 492 R N 4.154 124.924 120.500 0.450 0.000 2.644 492 R HA 0.481 4.821 4.340 -0.000 0.000 0.257 492 R C -3.270 172.980 176.300 -0.083 0.000 1.082 492 R CA -1.065 55.075 56.100 0.067 0.000 0.927 492 R CB 2.851 32.758 30.300 -0.656 0.000 1.258 492 R HN 0.530 nan 8.270 nan 0.000 0.459 493 P HA 0.213 nan 4.420 nan 0.000 0.307 493 P C -0.769 176.356 177.300 -0.291 0.000 1.306 493 P CA -0.375 62.402 63.100 -0.538 0.000 0.742 493 P CB 0.571 31.863 31.700 -0.680 0.000 1.349 494 A N 0.771 123.455 122.820 -0.227 0.000 2.798 494 A HA 0.345 4.664 4.320 -0.000 0.000 0.316 494 A C 0.181 177.665 177.584 -0.166 0.000 1.506 494 A CA -0.303 51.640 52.037 -0.157 0.000 1.162 494 A CB -1.331 17.606 19.000 -0.106 0.000 1.138 494 A HN 0.519 nan 8.150 nan 0.000 0.532 495 D N 0.000 120.280 120.400 -0.200 0.000 6.856 495 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 495 D CA 0.000 53.891 54.000 -0.182 0.000 0.868 495 D CB 0.000 40.662 40.800 -0.230 0.000 0.688 495 D HN 0.000 nan 8.370 nan 0.000 0.683