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 2gy7_1_A 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 0.000 176.440 176.600 -0.266 0.000 1.382 280 E CA 0.000 56.209 56.400 -0.318 0.000 0.976 280 E CB 0.000 29.372 29.700 -0.547 0.000 0.812 281 F N 4.753 124.703 119.950 -0.000 0.000 2.471 281 F HA 0.224 4.752 4.527 0.001 0.000 0.365 281 F C 2.006 177.825 175.800 0.032 0.000 1.095 281 F CA 0.041 58.041 58.000 -0.001 0.000 1.174 281 F CB 0.403 39.376 39.000 -0.047 0.000 1.105 281 F HN 0.261 nan 8.300 nan 0.000 0.535 282 R N 2.128 122.774 120.500 0.244 0.000 2.056 282 R HA 0.012 4.353 4.340 0.001 0.000 0.227 282 R C 0.030 176.479 176.300 0.248 0.000 1.149 282 R CA 1.232 57.455 56.100 0.206 0.000 0.937 282 R CB -0.536 29.857 30.300 0.154 0.000 0.835 282 R HN 0.631 nan 8.270 nan 0.000 0.430 283 D N -1.032 119.499 120.400 0.217 0.000 2.585 283 D HA 0.122 4.763 4.640 0.001 0.000 0.254 283 D C 0.484 176.857 176.300 0.122 0.000 1.067 283 D CA -0.737 53.395 54.000 0.220 0.000 1.090 283 D CB 1.466 42.426 40.800 0.267 0.000 1.408 283 D HN 0.110 nan 8.370 nan 0.000 0.554 284 c N 0.030 118.689 118.600 0.099 0.000 2.419 284 c HA 0.042 4.613 4.570 0.001 0.000 0.281 284 c C 2.752 176.819 174.090 -0.039 0.000 1.336 284 c CA 1.039 57.373 56.329 0.008 0.000 1.770 284 c CB -1.523 41.017 42.510 0.051 0.000 1.929 284 c HN 0.715 nan 8.230 nan 0.000 0.509 285 A N 0.666 123.469 122.820 -0.028 0.000 1.883 285 A HA -0.259 4.062 4.320 0.001 0.000 0.217 285 A C 2.121 179.717 177.584 0.020 0.000 1.186 285 A CA 1.940 53.960 52.037 -0.028 0.000 0.624 285 A CB -0.694 18.254 19.000 -0.085 0.000 0.822 285 A HN 0.667 nan 8.150 nan 0.000 0.444 286 E N -0.378 119.835 120.200 0.022 0.000 2.209 286 E HA -0.129 4.222 4.350 0.001 0.000 0.196 286 E C 1.769 178.315 176.600 -0.090 0.000 0.993 286 E CA 1.239 57.683 56.400 0.073 0.000 0.819 286 E CB -0.099 29.732 29.700 0.218 0.000 0.745 286 E HN 0.421 nan 8.360 nan 0.000 0.477 287 V N 0.270 119.980 119.914 -0.339 0.000 2.346 287 V HA -0.182 3.939 4.120 0.001 0.000 0.244 287 V C 1.926 177.870 176.094 -0.251 0.000 1.037 287 V CA 1.644 63.504 62.300 -0.733 0.000 1.029 287 V CB -0.675 30.644 31.823 -0.840 0.000 0.663 287 V HN 0.320 nan 8.190 nan 0.000 0.454 288 F N 1.225 121.029 119.950 -0.244 0.000 2.026 288 F HA -0.214 4.314 4.527 0.001 0.000 0.296 288 F C 2.619 178.353 175.800 -0.109 0.000 1.133 288 F CA 1.660 59.579 58.000 -0.135 0.000 1.188 288 F CB -0.036 38.898 39.000 -0.110 0.000 0.968 288 F HN -0.039 nan 8.300 nan 0.000 0.476 289 K N -0.162 120.214 120.400 -0.041 0.000 2.218 289 K HA -0.180 4.141 4.320 0.001 0.000 0.205 289 K C 1.772 178.293 176.600 -0.131 0.000 1.046 289 K CA 1.137 57.352 56.287 -0.120 0.000 0.933 289 K CB -1.032 31.451 32.500 -0.030 0.000 0.728 289 K HN 0.156 nan 8.250 nan 0.000 0.454 290 S N 0.164 115.808 115.700 -0.093 0.000 2.942 290 S HA 0.156 4.627 4.470 0.001 0.000 0.244 290 S C 1.054 175.520 174.600 -0.222 0.000 1.011 290 S CA 0.592 58.751 58.200 -0.068 0.000 1.102 290 S CB -0.927 62.331 63.200 0.096 0.000 0.812 290 S HN 0.512 nan 8.310 nan 0.000 0.486 291 G N 1.354 109.993 108.800 -0.269 0.000 2.200 291 G HA2 -0.292 3.668 3.960 0.001 0.000 0.268 291 G HA3 -0.292 3.668 3.960 0.001 0.000 0.268 291 G C 0.471 175.191 174.900 -0.300 0.000 0.986 291 G CA 0.740 45.649 45.100 -0.319 0.000 0.677 291 G HN 0.692 nan 8.290 nan 0.000 0.532 292 H N 0.500 119.455 119.070 -0.192 0.000 2.611 292 H HA 0.083 4.640 4.556 0.002 0.000 0.283 292 H C 1.797 177.138 175.328 0.021 0.000 1.075 292 H CA 1.137 57.109 56.048 -0.127 0.000 1.184 292 H CB -0.298 29.267 29.762 -0.330 0.000 1.294 292 H HN 0.356 nan 8.280 nan 0.000 0.619 293 T N 1.427 116.028 114.554 0.078 0.000 3.042 293 T HA -0.030 4.321 4.350 0.001 0.000 0.220 293 T C -0.201 174.639 174.700 0.234 0.000 1.051 293 T CA 0.453 62.700 62.100 0.245 0.000 2.347 293 T CB -0.831 68.069 68.868 0.052 0.000 1.061 293 T HN 0.249 nan 8.240 nan 0.000 0.540 294 T N 5.703 120.419 114.554 0.270 0.000 3.237 294 T HA 0.234 4.584 4.350 0.001 0.000 0.319 294 T C -0.486 174.292 174.700 0.130 0.000 1.037 294 T CA -0.934 61.274 62.100 0.181 0.000 1.048 294 T CB 0.890 69.855 68.868 0.161 0.000 1.081 294 T HN 0.370 nan 8.240 nan 0.000 0.455 295 N N 2.047 120.796 118.700 0.080 0.000 2.357 295 N HA 0.470 5.211 4.740 0.001 0.000 0.257 295 N C 0.443 175.825 175.510 -0.213 0.000 1.250 295 N CA 1.103 54.162 53.050 0.016 0.000 0.862 295 N CB 0.878 39.439 38.487 0.125 0.000 1.066 295 N HN 1.068 nan 8.380 nan 0.000 0.468 296 G N 0.753 109.162 108.800 -0.651 0.000 2.325 296 G HA2 0.275 4.236 3.960 0.001 0.000 0.297 296 G HA3 0.275 4.236 3.960 0.001 0.000 0.297 296 G C -1.174 172.872 174.900 -1.423 0.000 1.448 296 G CA -0.869 43.617 45.100 -1.023 0.000 0.838 296 G HN 0.330 nan 8.290 nan 0.000 0.579 297 I N 0.653 120.587 120.570 -1.061 0.000 2.529 297 I HA 0.523 4.694 4.170 0.001 0.000 0.284 297 I C -0.363 175.291 176.117 -0.772 0.000 1.082 297 I CA 0.051 60.924 61.300 -0.713 0.000 1.406 297 I CB 0.292 38.081 38.000 -0.350 0.000 1.405 297 I HN 0.415 nan 8.210 nan 0.000 0.548 298 Y N 2.337 122.516 120.300 -0.203 0.000 2.615 298 Y HA 0.538 5.089 4.550 0.001 0.000 0.341 298 Y C 0.047 175.881 175.900 -0.109 0.000 1.089 298 Y CA -1.225 56.778 58.100 -0.162 0.000 1.049 298 Y CB 1.669 40.010 38.460 -0.198 0.000 1.296 298 Y HN 0.350 nan 8.280 nan 0.000 0.470 299 T N 3.301 117.935 114.554 0.134 0.000 2.794 299 T HA 0.741 5.091 4.350 0.001 0.000 0.280 299 T C -0.409 174.342 174.700 0.084 0.000 0.987 299 T CA -0.524 61.609 62.100 0.054 0.000 0.993 299 T CB 0.435 69.331 68.868 0.046 0.000 0.939 299 T HN 0.338 nan 8.240 nan 0.000 0.449 300 L N 1.883 123.106 121.223 -0.001 0.000 2.235 300 L HA 0.841 5.182 4.340 0.001 0.000 0.260 300 L C 0.341 177.211 176.870 -0.000 0.000 1.025 300 L CA -1.138 53.722 54.840 0.034 0.000 0.836 300 L CB 2.138 44.190 42.059 -0.012 0.000 1.395 300 L HN 0.706 nan 8.230 nan 0.000 0.443 301 T N -2.464 112.131 114.554 0.069 0.000 2.912 301 T HA 0.546 4.896 4.350 0.001 0.000 0.299 301 T C -0.552 174.276 174.700 0.213 0.000 1.052 301 T CA -0.578 61.600 62.100 0.131 0.000 0.996 301 T CB 0.827 69.770 68.868 0.124 0.000 1.070 301 T HN 0.151 nan 8.240 nan 0.000 0.465 302 F N 3.832 123.884 119.950 0.170 0.000 2.595 302 F HA 0.292 4.820 4.527 0.002 0.000 0.359 302 F C -1.226 174.655 175.800 0.134 0.000 1.147 302 F CA -1.098 57.035 58.000 0.222 0.000 1.341 302 F CB 0.472 39.570 39.000 0.162 0.000 1.104 302 F HN 0.438 nan 8.300 nan 0.000 0.603 303 P HA -0.036 nan 4.420 nan 0.000 0.275 303 P C -0.447 176.942 177.300 0.147 0.000 1.228 303 P CA -0.094 63.097 63.100 0.153 0.000 0.786 303 P CB 0.617 32.367 31.700 0.083 0.000 0.927 304 N N -1.087 117.672 118.700 0.098 0.000 2.693 304 N HA -0.186 4.555 4.740 0.001 0.000 0.249 304 N C -0.331 175.225 175.510 0.077 0.000 1.119 304 N CA 0.617 53.711 53.050 0.072 0.000 0.717 304 N CB -0.566 37.956 38.487 0.058 0.000 1.071 304 N HN 0.533 nan 8.380 nan 0.000 0.555 305 S N -2.539 113.224 115.700 0.105 0.000 2.705 305 S HA 0.560 5.030 4.470 0.001 0.000 0.280 305 S C 0.591 175.244 174.600 0.088 0.000 1.174 305 S CA 0.179 58.431 58.200 0.085 0.000 0.823 305 S CB 1.669 64.920 63.200 0.085 0.000 1.162 305 S HN 0.244 nan 8.310 nan 0.000 0.487 306 T N -1.144 113.442 114.554 0.054 0.000 3.182 306 T HA 0.396 4.746 4.350 0.001 0.000 0.277 306 T C 0.090 174.825 174.700 0.057 0.000 1.013 306 T CA -0.293 61.837 62.100 0.049 0.000 0.900 306 T CB -0.116 68.764 68.868 0.019 0.000 1.098 306 T HN 0.497 nan 8.240 nan 0.000 0.543 307 E N 1.547 121.797 120.200 0.084 0.000 2.249 307 E HA 0.293 4.644 4.350 0.001 0.000 0.280 307 E C -0.846 175.952 176.600 0.330 0.000 1.016 307 E CA -0.458 56.000 56.400 0.096 0.000 0.830 307 E CB 0.916 30.501 29.700 -0.192 0.000 1.081 307 E HN 0.505 nan 8.360 nan 0.000 0.395 308 E N 3.317 123.647 120.200 0.216 0.000 2.199 308 E HA 0.438 4.789 4.350 0.001 0.000 0.269 308 E C -0.977 175.682 176.600 0.098 0.000 0.899 308 E CA -0.861 55.628 56.400 0.148 0.000 0.772 308 E CB 2.131 31.869 29.700 0.064 0.000 1.155 308 E HN 0.290 nan 8.360 nan 0.000 0.408 309 I N 2.236 122.751 120.570 -0.092 0.000 2.466 309 I HA 0.225 4.396 4.170 0.001 0.000 0.289 309 I C -0.760 175.187 176.117 -0.282 0.000 1.026 309 I CA -0.615 60.548 61.300 -0.229 0.000 1.078 309 I CB 1.353 39.015 38.000 -0.563 0.000 1.249 309 I HN 0.374 nan 8.210 nan 0.000 0.429 310 K N 5.770 126.065 120.400 -0.174 0.000 2.126 310 K HA 0.863 5.184 4.320 0.001 0.000 0.257 310 K C -0.781 175.722 176.600 -0.162 0.000 1.007 310 K CA 0.024 56.225 56.287 -0.144 0.000 0.928 310 K CB 1.040 33.475 32.500 -0.109 0.000 1.013 310 K HN 0.798 nan 8.250 nan 0.000 0.473 311 A N 1.832 124.582 122.820 -0.115 0.000 2.588 311 A HA 0.400 4.721 4.320 0.001 0.000 0.309 311 A C -2.191 175.386 177.584 -0.012 0.000 1.173 311 A CA -0.628 51.391 52.037 -0.031 0.000 0.631 311 A CB 0.480 19.521 19.000 0.068 0.000 1.364 311 A HN 0.645 nan 8.150 nan 0.000 0.526 312 Y N -0.117 120.207 120.300 0.040 0.000 2.361 312 Y HA 0.559 5.110 4.550 0.001 0.000 0.337 312 Y C -0.578 175.391 175.900 0.115 0.000 0.965 312 Y CA -0.845 57.268 58.100 0.021 0.000 1.091 312 Y CB 1.678 40.173 38.460 0.058 0.000 1.182 312 Y HN 0.804 nan 8.280 nan 0.000 0.450 313 c N 4.521 123.052 118.600 -0.116 0.000 2.341 313 c HA 0.275 4.846 4.570 0.001 0.000 0.338 313 c C 0.015 174.183 174.090 0.131 0.000 1.257 313 c CA -0.703 55.694 56.329 0.113 0.000 1.883 313 c CB 0.620 43.267 42.510 0.227 0.000 2.334 313 c HN 0.771 nan 8.230 nan 0.000 0.524 314 D N 3.366 123.924 120.400 0.263 0.000 2.638 314 D HA 0.194 4.835 4.640 0.001 0.000 0.245 314 D C 1.103 177.496 176.300 0.155 0.000 1.176 314 D CA -0.263 53.897 54.000 0.268 0.000 0.996 314 D CB 0.264 41.238 40.800 0.291 0.000 1.012 314 D HN 0.324 nan 8.370 nan 0.000 0.515 315 M N 0.352 120.003 119.600 0.085 0.000 2.059 315 M HA -0.068 4.413 4.480 0.001 0.000 0.259 315 M C 0.639 176.957 176.300 0.030 0.000 1.072 315 M CA 1.207 56.493 55.300 -0.023 0.000 1.117 315 M CB -1.172 31.544 32.600 0.193 0.000 1.320 315 M HN 0.224 nan 8.290 nan 0.000 0.408 316 E N 1.121 121.385 120.200 0.106 0.000 1.774 316 E HA 0.387 4.738 4.350 0.001 0.000 0.265 316 E C 0.083 176.724 176.600 0.069 0.000 1.207 316 E CA -0.264 56.193 56.400 0.096 0.000 1.054 316 E CB -0.242 29.514 29.700 0.094 0.000 1.074 316 E HN 0.387 nan 8.360 nan 0.000 0.433 317 A N 1.985 124.838 122.820 0.056 0.000 4.258 317 A HA 0.705 5.026 4.320 0.001 0.000 0.158 317 A C 0.926 178.524 177.584 0.025 0.000 0.780 317 A CA -0.036 52.019 52.037 0.029 0.000 1.200 317 A CB -0.312 18.729 19.000 0.069 0.000 2.104 317 A HN 0.472 nan 8.150 nan 0.000 0.922 318 G N -0.491 108.338 108.800 0.048 0.000 2.792 318 G HA2 0.305 4.266 3.960 0.001 0.000 0.147 318 G HA3 0.305 4.266 3.960 0.001 0.000 0.147 318 G C 1.366 176.336 174.900 0.117 0.000 1.838 318 G CA 1.034 46.173 45.100 0.065 0.000 0.980 318 G HN 1.620 nan 8.290 nan 0.000 0.436 319 G N -0.584 108.319 108.800 0.172 0.000 2.479 319 G HA2 0.352 4.313 3.960 0.001 0.000 0.220 319 G HA3 0.352 4.313 3.960 0.001 0.000 0.220 319 G C 1.012 175.875 174.900 -0.062 0.000 1.115 319 G CA 1.145 46.277 45.100 0.054 0.000 0.757 319 G HN 2.017 nan 8.290 nan 0.000 0.560 320 G N -1.794 106.919 108.800 -0.145 0.000 3.409 320 G HA2 0.491 4.452 3.960 0.001 0.000 0.686 320 G HA3 0.491 4.452 3.960 0.001 0.000 0.686 320 G C 0.310 174.482 174.900 -1.214 0.000 1.017 320 G CA 0.195 44.938 45.100 -0.594 0.000 0.854 320 G HN 2.018 nan 8.290 nan 0.000 0.508 321 G N 0.033 108.324 108.800 -0.848 0.000 2.905 321 G HA2 0.223 4.184 3.960 0.001 0.000 0.210 321 G HA3 0.223 4.184 3.960 0.001 0.000 0.210 321 G C -0.283 174.238 174.900 -0.632 0.000 0.991 321 G CA 0.134 44.800 45.100 -0.723 0.000 1.210 321 G HN 1.453 nan 8.290 nan 0.000 0.602 322 W N 0.246 121.484 121.300 -0.104 0.000 2.761 322 W HA 0.674 5.334 4.660 0.001 0.000 0.340 322 W C 0.283 176.848 176.519 0.076 0.000 1.072 322 W CA -0.811 56.535 57.345 0.001 0.000 1.215 322 W CB 2.272 31.730 29.460 -0.004 0.000 1.420 322 W HN 0.252 nan 8.180 nan 0.000 0.519 323 T N 3.814 118.580 114.554 0.353 0.000 2.947 323 T HA 0.387 4.738 4.350 0.001 0.000 0.337 323 T C -0.034 174.827 174.700 0.268 0.000 1.139 323 T CA -0.560 61.712 62.100 0.287 0.000 0.992 323 T CB -0.098 68.922 68.868 0.254 0.000 1.043 323 T HN 0.153 nan 8.240 nan 0.000 0.498 324 I N 3.835 124.574 120.570 0.282 0.000 2.671 324 I HA 0.038 4.209 4.170 0.001 0.000 0.285 324 I C 1.237 177.361 176.117 0.012 0.000 1.148 324 I CA 0.330 61.734 61.300 0.173 0.000 1.386 324 I CB 0.279 38.434 38.000 0.259 0.000 1.406 324 I HN 0.685 nan 8.210 nan 0.000 0.540 325 I N 5.382 125.873 120.570 -0.132 0.000 3.728 325 I HA 0.000 4.171 4.170 0.001 0.000 0.307 325 I C 0.662 176.429 176.117 -0.584 0.000 1.276 325 I CA 0.306 61.402 61.300 -0.341 0.000 1.285 325 I CB -0.041 37.785 38.000 -0.290 0.000 1.038 325 I HN 0.721 nan 8.210 nan 0.000 0.445 326 Q N 0.462 120.000 119.800 -0.436 0.000 2.736 326 Q HA 0.513 4.854 4.340 0.001 0.000 0.273 326 Q C -1.123 174.800 176.000 -0.127 0.000 0.948 326 Q CA -0.969 54.676 55.803 -0.263 0.000 0.854 326 Q CB 1.628 30.503 28.738 0.229 0.000 1.569 326 Q HN 0.052 nan 8.270 nan 0.000 0.405 327 R N 0.797 121.295 120.500 -0.003 0.000 2.774 327 R HA 0.696 5.037 4.340 0.001 0.000 0.272 327 R C -1.445 174.948 176.300 0.154 0.000 1.000 327 R CA -0.602 55.529 56.100 0.052 0.000 0.906 327 R CB 1.879 32.219 30.300 0.067 0.000 1.227 327 R HN 0.672 nan 8.270 nan 0.000 0.468 328 R N 2.523 123.075 120.500 0.087 0.000 2.984 328 R HA 0.117 4.458 4.340 0.001 0.000 0.252 328 R C -0.650 175.720 176.300 0.116 0.000 1.842 328 R CA -0.167 56.017 56.100 0.140 0.000 1.389 328 R CB 1.204 31.560 30.300 0.093 0.000 1.454 328 R HN 0.955 nan 8.270 nan 0.000 0.578 329 E N 0.054 120.271 120.200 0.029 0.000 2.431 329 E HA 0.042 4.393 4.350 0.001 0.000 0.200 329 E C 0.141 176.633 176.600 -0.180 0.000 0.995 329 E CA 0.184 56.566 56.400 -0.030 0.000 0.915 329 E CB 0.709 30.378 29.700 -0.052 0.000 0.930 329 E HN 0.507 nan 8.360 nan 0.000 0.496 330 D N -1.094 118.966 120.400 -0.566 0.000 3.182 330 D HA 0.028 4.669 4.640 0.001 0.000 0.352 330 D C 0.956 176.511 176.300 -1.241 0.000 1.421 330 D CA -0.189 53.167 54.000 -1.073 0.000 0.912 330 D CB 0.201 40.788 40.800 -0.355 0.000 1.461 330 D HN -0.074 nan 8.370 nan 0.000 0.548 331 G N 0.377 108.783 108.800 -0.657 0.000 2.587 331 G HA2 -0.114 3.847 3.960 0.001 0.000 0.217 331 G HA3 -0.114 3.847 3.960 0.001 0.000 0.217 331 G C 0.741 175.559 174.900 -0.136 0.000 1.240 331 G CA 2.484 47.438 45.100 -0.242 0.000 0.794 331 G HN 0.802 nan 8.290 nan 0.000 0.580 332 S N -1.630 114.004 115.700 -0.110 0.000 2.865 332 S HA -0.228 4.243 4.470 0.001 0.000 0.630 332 S C 0.260 174.825 174.600 -0.059 0.000 3.160 332 S CA 0.596 58.756 58.200 -0.066 0.000 3.629 332 S CB -1.197 61.974 63.200 -0.048 0.000 0.312 332 S HN 0.703 nan 8.310 nan 0.000 1.632 333 V N 4.421 124.279 119.914 -0.093 0.000 2.530 333 V HA 0.193 4.314 4.120 0.001 0.000 0.282 333 V C 1.104 177.036 176.094 -0.271 0.000 1.048 333 V CA 0.060 62.255 62.300 -0.175 0.000 0.997 333 V CB 0.770 32.463 31.823 -0.217 0.000 0.987 333 V HN 0.891 nan 8.190 nan 0.000 0.477 334 D N 3.401 123.672 120.400 -0.216 0.000 2.243 334 D HA -0.091 4.550 4.640 0.001 0.000 0.237 334 D C 0.208 176.237 176.300 -0.452 0.000 1.364 334 D CA 0.569 54.483 54.000 -0.143 0.000 0.927 334 D CB 0.642 41.379 40.800 -0.106 0.000 1.216 334 D HN 0.396 nan 8.370 nan 0.000 0.517 335 F N -1.827 118.012 119.950 -0.186 0.000 2.876 335 F HA 0.116 4.643 4.527 0.001 0.000 0.344 335 F C 1.085 176.835 175.800 -0.083 0.000 1.029 335 F CA -0.465 57.406 58.000 -0.215 0.000 1.154 335 F CB 0.354 39.404 39.000 0.084 0.000 1.040 335 F HN 0.062 nan 8.300 nan 0.000 0.576 336 Q N 3.179 123.046 119.800 0.112 0.000 2.465 336 Q HA 0.117 4.458 4.340 0.001 0.000 0.237 336 Q C -0.294 175.739 176.000 0.054 0.000 1.288 336 Q CA 0.345 56.230 55.803 0.137 0.000 0.888 336 Q CB 0.141 28.929 28.738 0.083 0.000 1.570 336 Q HN 0.051 nan 8.270 nan 0.000 0.532 337 R N 0.415 121.001 120.500 0.145 0.000 2.867 337 R HA 0.339 4.680 4.340 0.001 0.000 0.268 337 R C 0.034 176.490 176.300 0.260 0.000 1.014 337 R CA -0.708 55.425 56.100 0.055 0.000 0.946 337 R CB 0.726 30.858 30.300 -0.280 0.000 1.208 337 R HN 0.503 nan 8.270 nan 0.000 0.477 338 T N -1.275 113.395 114.554 0.194 0.000 2.934 338 T HA -0.099 4.252 4.350 0.001 0.000 0.321 338 T C 1.360 176.284 174.700 0.372 0.000 1.080 338 T CA -0.364 61.890 62.100 0.256 0.000 1.132 338 T CB 0.588 69.572 68.868 0.193 0.000 1.039 338 T HN 0.712 nan 8.240 nan 0.000 0.543 339 W N 3.566 124.994 121.300 0.213 0.000 2.331 339 W HA -0.183 4.479 4.660 0.003 0.000 0.291 339 W C 1.793 178.433 176.519 0.201 0.000 1.214 339 W CA 1.572 59.048 57.345 0.217 0.000 1.228 339 W CB -0.291 29.262 29.460 0.154 0.000 1.135 339 W HN 0.878 nan 8.180 nan 0.000 0.537 340 K N 0.602 121.177 120.400 0.293 0.000 2.217 340 K HA -0.167 4.154 4.320 0.001 0.000 0.202 340 K C 2.021 178.661 176.600 0.067 0.000 1.051 340 K CA 1.564 57.944 56.287 0.156 0.000 0.952 340 K CB -0.189 32.439 32.500 0.213 0.000 0.736 340 K HN 0.134 nan 8.250 nan 0.000 0.453 341 E N -0.701 119.579 120.200 0.133 0.000 2.072 341 E HA -0.177 4.173 4.350 0.001 0.000 0.191 341 E C 1.255 177.874 176.600 0.033 0.000 0.985 341 E CA 1.061 57.562 56.400 0.169 0.000 0.801 341 E CB 0.001 29.859 29.700 0.264 0.000 0.750 341 E HN 0.344 nan 8.360 nan 0.000 0.452 342 Y N 0.775 121.051 120.300 -0.040 0.000 2.632 342 Y HA -0.068 4.483 4.550 0.001 0.000 0.301 342 Y C 2.108 177.744 175.900 -0.439 0.000 1.172 342 Y CA 0.791 58.701 58.100 -0.318 0.000 1.328 342 Y CB 0.131 38.251 38.460 -0.566 0.000 1.016 342 Y HN -0.083 nan 8.280 nan 0.000 0.529 343 K N -0.066 120.178 120.400 -0.261 0.000 2.078 343 K HA -0.041 4.280 4.320 0.001 0.000 0.203 343 K C 1.752 178.271 176.600 -0.134 0.000 1.043 343 K CA 1.448 57.569 56.287 -0.277 0.000 0.960 343 K CB -0.053 32.360 32.500 -0.145 0.000 0.761 343 K HN 0.201 nan 8.250 nan 0.000 0.448 344 V N -2.004 117.873 119.914 -0.062 0.000 3.650 344 V HA 0.382 4.503 4.120 0.001 0.000 0.271 344 V C 0.472 176.534 176.094 -0.054 0.000 1.281 344 V CA 0.393 62.686 62.300 -0.012 0.000 1.120 344 V CB -0.415 31.423 31.823 0.024 0.000 0.856 344 V HN 0.485 nan 8.190 nan 0.000 0.443 345 G N 0.746 109.456 108.800 -0.149 0.000 2.663 345 G HA2 0.101 4.062 3.960 0.001 0.000 0.686 345 G HA3 0.101 4.062 3.960 0.001 0.000 0.686 345 G C -0.865 173.913 174.900 -0.203 0.000 1.288 345 G CA -0.332 44.596 45.100 -0.288 0.000 0.836 345 G HN 1.812 nan 8.290 nan 0.000 0.584 346 F N -2.353 117.616 119.950 0.032 0.000 2.741 346 F HA 0.746 5.274 4.527 0.001 0.000 0.311 346 F C 0.553 176.348 175.800 -0.010 0.000 1.149 346 F CA -0.331 57.644 58.000 -0.042 0.000 0.930 346 F CB 1.244 40.153 39.000 -0.153 0.000 1.312 346 F HN 2.524 nan 8.300 nan 0.000 0.450 347 G N 1.729 110.690 108.800 0.268 0.000 2.722 347 G HA2 -0.058 3.903 3.960 0.001 0.000 0.686 347 G HA3 -0.058 3.903 3.960 0.001 0.000 0.686 347 G C -1.724 173.233 174.900 0.096 0.000 1.282 347 G CA -0.604 44.592 45.100 0.160 0.000 0.817 347 G HN 1.157 nan 8.290 nan 0.000 0.605 348 N N 1.418 120.123 118.700 0.009 0.000 2.525 348 N HA 0.558 5.299 4.740 0.001 0.000 0.271 348 N C -0.897 174.467 175.510 -0.244 0.000 1.194 348 N CA -1.838 51.157 53.050 -0.091 0.000 0.964 348 N CB 1.296 39.740 38.487 -0.071 0.000 1.126 348 N HN 0.146 nan 8.380 nan 0.000 0.452 349 P HA 0.069 nan 4.420 nan 0.000 0.237 349 P C 0.478 177.579 177.300 -0.331 0.000 1.178 349 P CA 0.622 63.159 63.100 -0.938 0.000 0.766 349 P CB 0.343 31.579 31.700 -0.774 0.000 0.876 350 S N -0.924 114.684 115.700 -0.154 0.000 2.368 350 S HA -0.021 4.450 4.470 0.001 0.000 0.224 350 S C 1.597 176.157 174.600 -0.067 0.000 1.029 350 S CA 1.584 59.759 58.200 -0.042 0.000 0.988 350 S CB -0.821 62.358 63.200 -0.035 0.000 0.838 350 S HN 0.290 nan 8.310 nan 0.000 0.462 351 G N 1.359 110.132 108.800 -0.045 0.000 3.374 351 G HA2 0.399 4.360 3.960 0.001 0.000 0.200 351 G HA3 0.399 4.360 3.960 0.001 0.000 0.200 351 G C -0.517 174.456 174.900 0.121 0.000 1.801 351 G CA -0.514 44.586 45.100 -0.000 0.000 0.842 351 G HN 0.490 nan 8.290 nan 0.000 0.688 352 E N -0.502 119.806 120.200 0.180 0.000 2.242 352 E HA 0.595 4.946 4.350 0.001 0.000 0.275 352 E C -1.150 175.738 176.600 0.479 0.000 1.002 352 E CA -0.747 55.860 56.400 0.345 0.000 0.841 352 E CB 1.860 31.756 29.700 0.326 0.000 1.109 352 E HN 0.633 nan 8.360 nan 0.000 0.394 353 Y N -1.468 118.981 120.300 0.248 0.000 2.895 353 Y HA 0.331 4.882 4.550 0.001 0.000 0.339 353 Y C -1.137 174.993 175.900 0.384 0.000 1.363 353 Y CA -1.502 56.739 58.100 0.235 0.000 1.085 353 Y CB 0.650 39.170 38.460 0.099 0.000 1.500 353 Y HN 0.765 nan 8.280 nan 0.000 0.442 354 W N 1.358 122.585 121.300 -0.121 0.000 2.592 354 W HA 0.200 4.861 4.660 0.001 0.000 0.306 354 W C 0.609 176.965 176.519 -0.272 0.000 0.991 354 W CA 0.640 57.811 57.345 -0.290 0.000 1.430 354 W CB 0.820 29.900 29.460 -0.633 0.000 1.017 354 W HN 0.879 nan 8.180 nan 0.000 0.557 355 L N 1.340 122.459 121.223 -0.173 0.000 3.542 355 L HA -0.227 4.114 4.340 0.001 0.000 0.060 355 L C 0.120 176.854 176.870 -0.227 0.000 4.389 355 L CA 3.278 58.038 54.840 -0.133 0.000 0.557 355 L CB -1.715 40.228 42.059 -0.192 0.000 3.528 355 L HN 0.387 nan 8.230 nan 0.000 0.847 356 G N -1.262 107.298 108.800 -0.400 0.000 2.661 356 G HA2 0.116 4.077 3.960 0.001 0.000 0.262 356 G HA3 0.116 4.077 3.960 0.001 0.000 0.262 356 G C 0.151 174.898 174.900 -0.255 0.000 1.310 356 G CA 0.038 44.993 45.100 -0.242 0.000 1.160 356 G HN 0.620 nan 8.290 nan 0.000 0.598 357 N N 0.882 119.372 118.700 -0.350 0.000 2.096 357 N HA -0.196 4.545 4.740 0.001 0.000 0.195 357 N C 1.930 177.163 175.510 -0.461 0.000 1.017 357 N CA 1.839 54.586 53.050 -0.506 0.000 0.870 357 N CB -0.009 37.876 38.487 -1.004 0.000 1.024 357 N HN 0.770 nan 8.380 nan 0.000 0.434 358 E N 0.494 120.487 120.200 -0.345 0.000 2.070 358 E HA -0.165 4.186 4.350 0.001 0.000 0.197 358 E C 1.796 178.480 176.600 0.140 0.000 1.004 358 E CA 0.958 57.346 56.400 -0.019 0.000 0.805 358 E CB -0.535 29.250 29.700 0.143 0.000 0.744 358 E HN 0.393 nan 8.360 nan 0.000 0.451 359 F N 0.037 120.006 119.950 0.030 0.000 2.102 359 F HA -0.133 4.394 4.527 0.001 0.000 0.298 359 F C 1.947 177.614 175.800 -0.222 0.000 1.105 359 F CA 1.374 59.272 58.000 -0.170 0.000 1.239 359 F CB -0.421 38.293 39.000 -0.476 0.000 0.991 359 F HN -0.046 nan 8.300 nan 0.000 0.474 360 V N -0.546 119.180 119.914 -0.314 0.000 2.759 360 V HA -0.230 3.891 4.120 0.001 0.000 0.256 360 V C 2.593 178.460 176.094 -0.378 0.000 1.080 360 V CA 1.723 63.774 62.300 -0.416 0.000 1.101 360 V CB -0.936 30.755 31.823 -0.220 0.000 0.698 360 V HN 0.514 nan 8.190 nan 0.000 0.477 361 S N -0.449 115.114 115.700 -0.229 0.000 2.357 361 S HA -0.192 4.279 4.470 0.001 0.000 0.221 361 S C 2.025 176.559 174.600 -0.109 0.000 1.031 361 S CA 1.622 59.764 58.200 -0.096 0.000 0.982 361 S CB -0.020 63.239 63.200 0.099 0.000 0.853 361 S HN 0.710 nan 8.310 nan 0.000 0.458 362 Q N 0.526 120.262 119.800 -0.107 0.000 2.062 362 Q HA 0.119 4.460 4.340 0.001 0.000 0.196 362 Q C 2.058 177.926 176.000 -0.219 0.000 0.967 362 Q CA 0.842 56.595 55.803 -0.084 0.000 0.832 362 Q CB -0.361 28.400 28.738 0.038 0.000 0.899 362 Q HN 0.368 nan 8.270 nan 0.000 0.442 363 L N 1.820 122.771 121.223 -0.454 0.000 2.556 363 L HA -0.144 4.197 4.340 0.001 0.000 0.230 363 L C 1.377 177.910 176.870 -0.561 0.000 1.163 363 L CA 1.913 56.393 54.840 -0.600 0.000 0.819 363 L CB -0.869 40.459 42.059 -1.219 0.000 0.939 363 L HN 0.461 nan 8.230 nan 0.000 0.452 364 T N -4.707 109.573 114.554 -0.457 0.000 3.042 364 T HA 0.013 4.364 4.350 0.001 0.000 0.245 364 T C 1.478 176.108 174.700 -0.116 0.000 1.029 364 T CA 0.390 62.259 62.100 -0.384 0.000 1.120 364 T CB -0.253 68.338 68.868 -0.462 0.000 0.917 364 T HN 0.144 nan 8.240 nan 0.000 0.467 365 N N 1.299 119.931 118.700 -0.113 0.000 2.521 365 N HA 0.076 4.817 4.740 0.001 0.000 0.188 365 N C 1.921 177.406 175.510 -0.042 0.000 1.146 365 N CA 0.207 53.204 53.050 -0.089 0.000 0.893 365 N CB -0.157 38.285 38.487 -0.076 0.000 0.975 365 N HN 0.323 nan 8.380 nan 0.000 0.451 366 Q N 0.499 120.293 119.800 -0.011 0.000 1.990 366 Q HA -0.008 4.333 4.340 0.001 0.000 0.200 366 Q C 0.850 176.869 176.000 0.032 0.000 0.980 366 Q CA 1.494 57.308 55.803 0.017 0.000 0.832 366 Q CB 0.028 28.789 28.738 0.038 0.000 0.897 366 Q HN 0.551 nan 8.270 nan 0.000 0.427 367 Q N -0.790 119.065 119.800 0.091 0.000 3.138 367 Q HA 0.499 4.839 4.340 0.001 0.000 0.205 367 Q C -0.189 175.861 176.000 0.084 0.000 1.131 367 Q CA -0.752 55.078 55.803 0.046 0.000 0.558 367 Q CB 1.108 29.838 28.738 -0.012 0.000 4.484 367 Q HN -0.074 nan 8.270 nan 0.000 0.324 368 R N 0.274 120.807 120.500 0.054 0.000 2.502 368 R HA 0.394 4.735 4.340 0.001 0.000 0.298 368 R C -1.831 174.567 176.300 0.163 0.000 1.018 368 R CA -0.116 56.069 56.100 0.141 0.000 0.899 368 R CB 0.827 31.110 30.300 -0.029 0.000 1.181 368 R HN 0.502 nan 8.270 nan 0.000 0.444 369 Y N 2.308 122.711 120.300 0.172 0.000 2.534 369 Y HA 0.434 4.985 4.550 0.002 0.000 0.329 369 Y C 0.796 176.867 175.900 0.286 0.000 1.154 369 Y CA -0.708 57.488 58.100 0.161 0.000 1.192 369 Y CB 1.824 40.347 38.460 0.105 0.000 1.275 369 Y HN 0.326 nan 8.280 nan 0.000 0.491 370 V N 0.165 120.345 119.914 0.443 0.000 3.547 370 V HA 0.724 4.845 4.120 0.001 0.000 0.289 370 V C -1.327 175.067 176.094 0.500 0.000 1.226 370 V CA -0.991 61.572 62.300 0.438 0.000 0.966 370 V CB 1.673 33.722 31.823 0.376 0.000 1.255 370 V HN 0.543 nan 8.190 nan 0.000 0.466 371 L N 0.644 122.126 121.223 0.431 0.000 2.565 371 L HA 0.649 4.990 4.340 0.001 0.000 0.261 371 L C -0.960 176.062 176.870 0.254 0.000 0.932 371 L CA -0.570 54.433 54.840 0.271 0.000 0.878 371 L CB 1.761 43.762 42.059 -0.097 0.000 1.333 371 L HN 0.973 nan 8.230 nan 0.000 0.409 372 K N 5.966 126.414 120.400 0.079 0.000 2.413 372 K HA 0.635 4.956 4.320 0.001 0.000 0.257 372 K C -1.571 174.947 176.600 -0.137 0.000 0.946 372 K CA -0.555 55.677 56.287 -0.091 0.000 0.823 372 K CB 1.215 33.383 32.500 -0.553 0.000 1.109 372 K HN 0.748 nan 8.250 nan 0.000 0.427 373 I N 4.536 125.062 120.570 -0.074 0.000 2.330 373 I HA 0.191 4.361 4.170 0.001 0.000 0.289 373 I C -0.670 175.302 176.117 -0.242 0.000 1.001 373 I CA -0.894 60.275 61.300 -0.218 0.000 1.193 373 I CB 1.085 38.857 38.000 -0.381 0.000 1.345 373 I HN 0.662 nan 8.210 nan 0.000 0.461 374 H N 7.658 126.525 119.070 -0.339 0.000 2.529 374 H HA 0.769 5.326 4.556 0.001 0.000 0.348 374 H C -1.721 173.389 175.328 -0.363 0.000 1.079 374 H CA -0.765 55.083 56.048 -0.334 0.000 1.198 374 H CB 1.304 30.902 29.762 -0.272 0.000 1.521 374 H HN 0.375 nan 8.280 nan 0.000 0.514 375 L N 2.098 122.840 121.223 -0.803 0.000 2.424 375 L HA 0.623 4.964 4.340 0.001 0.000 0.258 375 L C -0.864 175.618 176.870 -0.646 0.000 0.995 375 L CA -0.962 53.411 54.840 -0.777 0.000 0.821 375 L CB 2.016 43.743 42.059 -0.554 0.000 1.383 375 L HN 0.528 nan 8.230 nan 0.000 0.410 376 K N 0.622 120.769 120.400 -0.422 0.000 2.345 376 K HA 0.530 4.851 4.320 0.001 0.000 0.255 376 K C -1.292 175.263 176.600 -0.075 0.000 0.934 376 K CA -0.669 55.507 56.287 -0.186 0.000 0.801 376 K CB 1.909 34.318 32.500 -0.151 0.000 1.137 376 K HN 0.903 nan 8.250 nan 0.000 0.424 377 D N 0.023 120.514 120.400 0.152 0.000 2.340 377 D HA 0.137 4.777 4.640 0.001 0.000 0.251 377 D C 0.497 176.843 176.300 0.078 0.000 1.080 377 D CA -0.581 53.534 54.000 0.191 0.000 0.971 377 D CB 0.711 41.639 40.800 0.212 0.000 1.137 377 D HN 0.401 nan 8.370 nan 0.000 0.475 378 W N 0.191 121.668 121.300 0.296 0.000 2.352 378 W HA -0.071 4.590 4.660 0.001 0.000 0.322 378 W C 2.254 178.871 176.519 0.162 0.000 1.208 378 W CA 1.060 58.526 57.345 0.203 0.000 1.286 378 W CB -0.541 29.018 29.460 0.166 0.000 1.167 378 W HN 0.475 nan 8.180 nan 0.000 0.469 379 E N -0.743 119.706 120.200 0.415 0.000 2.200 379 E HA -0.128 4.223 4.350 0.001 0.000 0.211 379 E C 1.439 178.141 176.600 0.171 0.000 1.048 379 E CA 2.157 58.701 56.400 0.241 0.000 0.851 379 E CB -0.823 28.979 29.700 0.169 0.000 0.747 379 E HN 0.274 nan 8.360 nan 0.000 0.462 380 G N -0.413 108.480 108.800 0.155 0.000 2.511 380 G HA2 -0.092 3.869 3.960 0.001 0.000 0.205 380 G HA3 -0.092 3.869 3.960 0.001 0.000 0.205 380 G C -0.436 174.532 174.900 0.113 0.000 1.098 380 G CA -0.258 44.911 45.100 0.116 0.000 0.812 380 G HN 0.093 nan 8.290 nan 0.000 0.497 381 N N 0.229 119.023 118.700 0.157 0.000 3.229 381 N HA 0.775 5.516 4.740 0.001 0.000 0.315 381 N C -0.765 174.890 175.510 0.242 0.000 1.520 381 N CA -0.076 53.102 53.050 0.213 0.000 0.769 381 N CB 2.118 40.770 38.487 0.274 0.000 1.766 381 N HN 0.688 nan 8.380 nan 0.000 0.618 382 E N -0.905 119.442 120.200 0.244 0.000 2.472 382 E HA 0.669 5.020 4.350 0.001 0.000 0.290 382 E C -2.027 174.497 176.600 -0.128 0.000 1.059 382 E CA -1.090 55.317 56.400 0.012 0.000 0.861 382 E CB 0.954 30.708 29.700 0.089 0.000 1.213 382 E HN 0.604 nan 8.360 nan 0.000 0.425 383 A N 1.407 123.940 122.820 -0.477 0.000 2.606 383 A HA 0.765 5.086 4.320 0.001 0.000 0.293 383 A C -1.809 175.552 177.584 -0.371 0.000 1.082 383 A CA -0.788 50.970 52.037 -0.464 0.000 0.685 383 A CB 0.950 19.504 19.000 -0.743 0.000 1.284 383 A HN 0.833 nan 8.150 nan 0.000 0.408 384 Y N -0.974 119.142 120.300 -0.307 0.000 2.650 384 Y HA 0.907 5.458 4.550 0.001 0.000 0.331 384 Y C -0.211 175.565 175.900 -0.206 0.000 1.082 384 Y CA -1.342 56.599 58.100 -0.265 0.000 1.171 384 Y CB 1.481 39.799 38.460 -0.236 0.000 1.326 384 Y HN 0.522 nan 8.280 nan 0.000 0.513 385 S N 1.464 117.156 115.700 -0.013 0.000 2.614 385 S HA 0.516 4.987 4.470 0.001 0.000 0.275 385 S C -1.821 172.869 174.600 0.149 0.000 1.161 385 S CA -0.687 57.512 58.200 -0.003 0.000 0.969 385 S CB 1.367 64.644 63.200 0.129 0.000 1.059 385 S HN 0.798 nan 8.310 nan 0.000 0.482 386 L N 3.903 125.189 121.223 0.106 0.000 2.356 386 L HA 0.650 4.990 4.340 0.001 0.000 0.277 386 L C -1.796 175.067 176.870 -0.011 0.000 0.996 386 L CA -0.630 54.297 54.840 0.144 0.000 0.822 386 L CB 0.847 43.032 42.059 0.210 0.000 1.256 386 L HN 0.677 nan 8.230 nan 0.000 0.413 387 Y N 2.559 122.947 120.300 0.147 0.000 2.361 387 Y HA 0.205 4.756 4.550 0.002 0.000 0.332 387 Y C 0.875 176.890 175.900 0.192 0.000 1.101 387 Y CA -0.316 57.874 58.100 0.151 0.000 1.137 387 Y CB 1.757 40.288 38.460 0.119 0.000 1.207 387 Y HN 0.606 nan 8.280 nan 0.000 0.463 388 E N 0.965 121.341 120.200 0.294 0.000 2.427 388 E HA -0.067 4.284 4.350 0.001 0.000 0.196 388 E C -0.829 175.991 176.600 0.366 0.000 1.028 388 E CA 0.839 57.398 56.400 0.266 0.000 0.864 388 E CB 0.008 29.819 29.700 0.186 0.000 0.813 388 E HN 0.606 nan 8.360 nan 0.000 0.514 389 H N -1.433 117.814 119.070 0.294 0.000 3.151 389 H HA 0.352 4.908 4.556 0.001 0.000 0.333 389 H C -2.056 173.515 175.328 0.406 0.000 1.093 389 H CA -1.050 55.181 56.048 0.304 0.000 1.342 389 H CB 0.078 29.977 29.762 0.229 0.000 1.983 389 H HN -0.028 nan 8.280 nan 0.000 0.503 390 F N 6.897 126.708 119.950 -0.232 0.000 2.601 390 F HA 0.656 5.184 4.527 0.002 0.000 0.309 390 F C -2.220 173.500 175.800 -0.134 0.000 1.089 390 F CA -0.576 57.287 58.000 -0.229 0.000 0.940 390 F CB 1.470 40.386 39.000 -0.140 0.000 1.273 390 F HN 0.605 nan 8.300 nan 0.000 0.450 391 Y N 3.808 123.539 120.300 -0.949 0.000 2.687 391 Y HA 0.647 5.198 4.550 0.001 0.000 0.338 391 Y C -2.050 173.601 175.900 -0.416 0.000 1.189 391 Y CA -1.699 55.845 58.100 -0.927 0.000 1.097 391 Y CB 0.527 38.698 38.460 -0.480 0.000 1.342 391 Y HN 0.721 nan 8.280 nan 0.000 0.461 392 L N 1.188 122.273 121.223 -0.230 0.000 2.558 392 L HA 0.902 5.243 4.340 0.001 0.000 0.260 392 L C -0.055 176.966 176.870 0.251 0.000 1.130 392 L CA -1.035 53.826 54.840 0.035 0.000 1.049 392 L CB 1.574 43.720 42.059 0.146 0.000 1.758 392 L HN 0.824 nan 8.230 nan 0.000 0.555 393 S N -1.738 114.157 115.700 0.324 0.000 2.819 393 S HA 0.264 4.735 4.470 0.001 0.000 0.299 393 S C -0.996 173.752 174.600 0.246 0.000 1.192 393 S CA -0.575 57.803 58.200 0.296 0.000 0.847 393 S CB 1.577 64.957 63.200 0.300 0.000 1.224 393 S HN 0.528 nan 8.310 nan 0.000 0.537 394 S N 0.543 116.322 115.700 0.132 0.000 2.558 394 S HA -0.005 4.465 4.470 0.001 0.000 0.291 394 S C 1.204 175.687 174.600 -0.195 0.000 1.306 394 S CA 0.165 58.387 58.200 0.036 0.000 1.056 394 S CB 0.333 63.554 63.200 0.035 0.000 0.836 394 S HN 0.757 nan 8.310 nan 0.000 0.504 395 E N 2.282 122.297 120.200 -0.308 0.000 2.171 395 E HA -0.161 4.190 4.350 0.001 0.000 0.197 395 E C 0.167 176.622 176.600 -0.241 0.000 0.997 395 E CA 1.043 57.082 56.400 -0.601 0.000 0.810 395 E CB 0.081 29.713 29.700 -0.114 0.000 0.738 395 E HN 0.624 nan 8.360 nan 0.000 0.467 396 E N 0.532 120.666 120.200 -0.111 0.000 2.122 396 E HA 0.066 4.417 4.350 0.001 0.000 0.288 396 E C 0.031 176.604 176.600 -0.046 0.000 1.260 396 E CA 0.009 56.371 56.400 -0.063 0.000 1.344 396 E CB 0.866 30.551 29.700 -0.025 0.000 1.337 396 E HN 0.214 nan 8.360 nan 0.000 0.484 397 L N 1.162 122.348 121.223 -0.062 0.000 5.661 397 L HA -0.047 4.294 4.340 0.001 0.000 0.574 397 L C -0.332 176.550 176.870 0.019 0.000 0.648 397 L CA 0.229 55.068 54.840 -0.001 0.000 2.388 397 L CB -0.374 41.709 42.059 0.039 0.000 1.782 397 L HN 0.291 nan 8.230 nan 0.000 0.560 398 N N 1.037 119.716 118.700 -0.034 0.000 2.696 398 N HA -0.265 4.476 4.740 0.001 0.000 0.249 398 N C -0.238 175.485 175.510 0.354 0.000 1.090 398 N CA 1.264 54.405 53.050 0.152 0.000 0.716 398 N CB -1.334 37.236 38.487 0.139 0.000 1.020 398 N HN 0.461 nan 8.380 nan 0.000 0.548 399 Y N -2.281 118.222 120.300 0.339 0.000 3.305 399 Y HA -0.273 4.278 4.550 0.002 0.000 0.212 399 Y C 1.121 177.227 175.900 0.343 0.000 1.248 399 Y CA 0.839 59.117 58.100 0.297 0.000 1.359 399 Y CB -2.219 36.380 38.460 0.231 0.000 1.407 399 Y HN 0.310 nan 8.280 nan 0.000 0.572 400 R N 1.204 121.876 120.500 0.287 0.000 2.537 400 R HA 0.249 4.590 4.340 0.001 0.000 0.281 400 R C 0.483 176.646 176.300 -0.229 0.000 0.988 400 R CA 0.024 56.163 56.100 0.065 0.000 1.077 400 R CB 0.290 30.548 30.300 -0.069 0.000 0.932 400 R HN 0.554 nan 8.270 nan 0.000 0.409 401 I N 3.702 124.031 120.570 -0.401 0.000 2.677 401 I HA 0.232 4.403 4.170 0.001 0.000 0.305 401 I C -0.623 174.930 176.117 -0.940 0.000 0.988 401 I CA -0.588 60.284 61.300 -0.713 0.000 1.260 401 I CB 0.774 37.938 38.000 -1.394 0.000 1.410 401 I HN 0.714 nan 8.210 nan 0.000 0.523 402 H N 7.150 125.894 119.070 -0.543 0.000 3.018 402 H HA 0.405 4.962 4.556 0.001 0.000 0.334 402 H C -1.565 173.599 175.328 -0.275 0.000 0.983 402 H CA -0.614 55.158 56.048 -0.460 0.000 1.363 402 H CB 1.454 30.735 29.762 -0.801 0.000 1.668 402 H HN 0.301 nan 8.280 nan 0.000 0.513 403 L N 2.966 124.168 121.223 -0.036 0.000 2.381 403 L HA 0.474 4.815 4.340 0.001 0.000 0.274 403 L C -0.078 176.936 176.870 0.241 0.000 0.988 403 L CA -0.321 54.558 54.840 0.065 0.000 0.824 403 L CB 2.156 44.107 42.059 -0.179 0.000 1.263 403 L HN 0.383 nan 8.230 nan 0.000 0.410 404 K N 1.060 121.657 120.400 0.327 0.000 2.480 404 K HA 0.772 5.093 4.320 0.001 0.000 0.258 404 K C -0.286 176.476 176.600 0.270 0.000 0.990 404 K CA -0.896 55.562 56.287 0.285 0.000 0.857 404 K CB 2.250 34.911 32.500 0.267 0.000 1.384 404 K HN 0.723 nan 8.250 nan 0.000 0.446 405 G N 1.752 110.654 108.800 0.170 0.000 2.438 405 G HA2 -0.222 3.739 3.960 0.001 0.000 0.272 405 G HA3 -0.222 3.739 3.960 0.001 0.000 0.272 405 G C -0.890 174.043 174.900 0.054 0.000 0.991 405 G CA -0.192 44.976 45.100 0.113 0.000 1.348 405 G HN 0.321 nan 8.290 nan 0.000 0.483 406 L N 2.678 123.880 121.223 -0.034 0.000 2.292 406 L HA 0.899 5.240 4.340 0.001 0.000 0.284 406 L C 0.811 177.596 176.870 -0.142 0.000 1.065 406 L CA 0.705 55.416 54.840 -0.214 0.000 0.806 406 L CB 1.618 43.514 42.059 -0.271 0.000 1.175 406 L HN 0.930 nan 8.230 nan 0.000 0.431 407 T N 1.375 115.833 114.554 -0.159 0.000 2.716 407 T HA 1.002 5.353 4.350 0.001 0.000 0.286 407 T C -0.180 174.458 174.700 -0.104 0.000 1.052 407 T CA -0.273 61.785 62.100 -0.070 0.000 1.024 407 T CB 1.403 70.283 68.868 0.020 0.000 1.349 407 T HN 1.471 nan 8.240 nan 0.000 0.525 408 G N -0.466 108.268 108.800 -0.109 0.000 2.354 408 G HA2 0.316 4.277 3.960 0.001 0.000 0.582 408 G HA3 0.316 4.277 3.960 0.001 0.000 0.582 408 G C 0.281 174.912 174.900 -0.448 0.000 1.316 408 G CA 0.711 45.591 45.100 -0.366 0.000 0.995 408 G HN 1.737 nan 8.290 nan 0.000 0.573 409 T N -2.942 111.183 114.554 -0.715 0.000 2.971 409 T HA 0.550 4.901 4.350 0.001 0.000 0.252 409 T C 1.641 176.240 174.700 -0.168 0.000 1.022 409 T CA 1.479 63.336 62.100 -0.405 0.000 0.980 409 T CB 0.690 69.276 68.868 -0.471 0.000 1.044 409 T HN 1.969 nan 8.240 nan 0.000 0.501 410 A N 0.917 123.625 122.820 -0.188 0.000 2.797 410 A HA 0.758 5.079 4.320 0.001 0.000 0.287 410 A C 0.963 178.751 177.584 0.341 0.000 1.369 410 A CA -0.025 52.061 52.037 0.080 0.000 0.968 410 A CB -1.020 17.908 19.000 -0.119 0.000 1.069 410 A HN 1.200 nan 8.150 nan 0.000 0.571 411 G N -0.750 108.154 108.800 0.173 0.000 2.317 411 G HA2 0.205 4.166 3.960 0.001 0.000 0.445 411 G HA3 0.205 4.166 3.960 0.001 0.000 0.445 411 G C -0.144 174.739 174.900 -0.028 0.000 1.486 411 G CA -0.599 44.568 45.100 0.112 0.000 0.991 411 G HN -0.047 nan 8.290 nan 0.000 0.660 412 K N -0.766 119.565 120.400 -0.115 0.000 2.380 412 K HA 0.326 4.647 4.320 0.001 0.000 0.198 412 K C 0.334 176.813 176.600 -0.202 0.000 1.070 412 K CA 0.397 56.605 56.287 -0.132 0.000 1.040 412 K CB 0.892 33.328 32.500 -0.106 0.000 0.903 412 K HN 0.404 nan 8.250 nan 0.000 0.549 413 I N 0.062 120.421 120.570 -0.351 0.000 2.545 413 I HA 0.111 4.282 4.170 0.001 0.000 0.292 413 I C 0.145 176.091 176.117 -0.285 0.000 1.040 413 I CA -0.774 60.291 61.300 -0.391 0.000 1.068 413 I CB 1.952 39.536 38.000 -0.693 0.000 1.251 413 I HN -0.222 nan 8.210 nan 0.000 0.424 414 S N 2.763 118.405 115.700 -0.097 0.000 2.555 414 S HA 0.019 4.490 4.470 0.001 0.000 0.293 414 S C 1.191 175.799 174.600 0.013 0.000 1.248 414 S CA 0.007 58.244 58.200 0.063 0.000 1.096 414 S CB 0.179 63.498 63.200 0.198 0.000 0.881 414 S HN 0.679 nan 8.310 nan 0.000 0.498 415 S N 5.074 120.661 115.700 -0.188 0.000 2.423 415 S HA 0.076 4.547 4.470 0.001 0.000 0.231 415 S C 0.777 175.181 174.600 -0.326 0.000 1.014 415 S CA 0.425 58.321 58.200 -0.507 0.000 0.965 415 S CB -0.248 61.735 63.200 -2.029 0.000 0.785 415 S HN 0.772 nan 8.310 nan 0.000 0.495 416 I N 2.424 122.910 120.570 -0.139 0.000 2.396 416 I HA 0.074 4.245 4.170 0.001 0.000 0.289 416 I C 0.531 176.681 176.117 0.055 0.000 1.056 416 I CA -0.333 61.020 61.300 0.089 0.000 1.365 416 I CB 0.900 38.926 38.000 0.043 0.000 1.407 416 I HN 0.056 nan 8.210 nan 0.000 0.509 417 S N 6.394 122.151 115.700 0.095 0.000 3.074 417 S HA -0.093 4.378 4.470 0.001 0.000 0.359 417 S C 0.557 175.172 174.600 0.026 0.000 1.207 417 S CA -0.311 57.930 58.200 0.069 0.000 1.061 417 S CB -0.118 63.140 63.200 0.096 0.000 0.769 417 S HN 0.427 nan 8.310 nan 0.000 0.512 418 Q N 4.176 124.000 119.800 0.040 0.000 2.730 418 Q HA 0.038 4.379 4.340 0.001 0.000 0.255 418 Q C -1.860 174.147 176.000 0.012 0.000 1.155 418 Q CA -0.327 55.495 55.803 0.032 0.000 1.035 418 Q CB -0.501 28.265 28.738 0.045 0.000 1.335 418 Q HN 0.541 nan 8.270 nan 0.000 0.556 419 P HA -0.158 nan 4.420 nan 0.000 0.014 419 P C -0.529 176.747 177.300 -0.040 0.000 0.517 419 P CA 1.132 64.236 63.100 0.005 0.000 1.035 419 P CB -1.053 30.664 31.700 0.028 0.000 1.908 420 G N 1.747 110.474 108.800 -0.123 0.000 2.163 420 G HA2 -0.037 3.924 3.960 0.001 0.000 0.239 420 G HA3 -0.037 3.924 3.960 0.001 0.000 0.239 420 G C 0.455 175.278 174.900 -0.128 0.000 1.148 420 G CA -0.185 44.782 45.100 -0.220 0.000 0.880 420 G HN 0.406 nan 8.290 nan 0.000 0.466 421 N N 0.951 119.637 118.700 -0.024 0.000 2.530 421 N HA 0.374 5.115 4.740 0.001 0.000 0.283 421 N C -0.455 175.144 175.510 0.148 0.000 1.238 421 N CA -0.849 52.235 53.050 0.058 0.000 0.971 421 N CB 0.675 39.217 38.487 0.092 0.000 1.195 421 N HN 0.396 nan 8.380 nan 0.000 0.583 422 D N -0.330 120.166 120.400 0.159 0.000 2.362 422 D HA 0.094 4.735 4.640 0.001 0.000 0.242 422 D C -0.607 175.856 176.300 0.271 0.000 1.132 422 D CA -0.113 54.034 54.000 0.244 0.000 0.907 422 D CB 0.280 41.188 40.800 0.181 0.000 1.195 422 D HN 0.246 nan 8.370 nan 0.000 0.429 423 F N 1.231 121.293 119.950 0.187 0.000 2.504 423 F HA 0.158 4.685 4.527 0.001 0.000 0.369 423 F C 0.230 176.124 175.800 0.156 0.000 1.082 423 F CA 0.050 57.960 58.000 -0.150 0.000 1.216 423 F CB 0.357 39.214 39.000 -0.237 0.000 1.108 423 F HN -0.033 nan 8.300 nan 0.000 0.554 424 S N 3.138 118.856 115.700 0.029 0.000 2.578 424 S HA 0.768 5.239 4.470 0.001 0.000 0.301 424 S C -0.161 174.593 174.600 0.257 0.000 1.091 424 S CA -0.445 57.914 58.200 0.264 0.000 1.032 424 S CB 1.858 65.207 63.200 0.248 0.000 1.064 424 S HN 0.831 nan 8.310 nan 0.000 0.508 425 T N -1.243 113.532 114.554 0.369 0.000 2.696 425 T HA 0.467 4.818 4.350 0.001 0.000 0.291 425 T C 0.704 175.561 174.700 0.261 0.000 1.095 425 T CA -0.977 61.313 62.100 0.317 0.000 1.026 425 T CB 0.761 69.912 68.868 0.470 0.000 1.390 425 T HN 0.374 nan 8.240 nan 0.000 0.513 426 K N 0.834 121.379 120.400 0.242 0.000 2.077 426 K HA -0.166 4.155 4.320 0.001 0.000 0.213 426 K C 1.161 177.849 176.600 0.147 0.000 1.051 426 K CA 2.327 58.718 56.287 0.173 0.000 0.929 426 K CB -0.374 32.224 32.500 0.164 0.000 0.715 426 K HN 0.825 nan 8.250 nan 0.000 0.451 427 D N -1.087 119.419 120.400 0.176 0.000 2.462 427 D HA 0.033 4.674 4.640 0.001 0.000 0.221 427 D C 0.478 176.828 176.300 0.085 0.000 1.173 427 D CA -0.069 54.001 54.000 0.115 0.000 0.831 427 D CB 0.326 41.190 40.800 0.107 0.000 1.001 427 D HN 0.136 nan 8.370 nan 0.000 0.499 428 G N 0.669 109.562 108.800 0.155 0.000 4.420 428 G HA2 0.065 4.026 3.960 0.001 0.000 0.299 428 G HA3 0.065 4.026 3.960 0.001 0.000 0.299 428 G C -0.370 174.574 174.900 0.074 0.000 1.343 428 G CA -0.523 44.630 45.100 0.089 0.000 1.272 428 G HN -0.035 nan 8.290 nan 0.000 0.610 429 D N 1.083 121.501 120.400 0.031 0.000 2.385 429 D HA 0.041 4.682 4.640 0.001 0.000 0.260 429 D C 0.246 176.554 176.300 0.013 0.000 1.326 429 D CA 0.274 54.297 54.000 0.038 0.000 1.023 429 D CB 0.162 40.974 40.800 0.019 0.000 1.083 429 D HN 0.191 nan 8.370 nan 0.000 0.517 430 N N 3.491 122.222 118.700 0.052 0.000 2.628 430 N HA 0.073 4.814 4.740 0.001 0.000 0.299 430 N C -1.009 174.554 175.510 0.087 0.000 1.834 430 N CA -0.427 52.649 53.050 0.043 0.000 0.871 430 N CB 0.672 39.173 38.487 0.023 0.000 1.377 430 N HN 0.443 nan 8.380 nan 0.000 0.493 431 D N -1.121 119.333 120.400 0.089 0.000 2.666 431 D HA 0.371 5.012 4.640 0.001 0.000 0.252 431 D C 0.764 177.107 176.300 0.071 0.000 1.143 431 D CA -0.341 53.724 54.000 0.108 0.000 1.096 431 D CB 1.217 42.102 40.800 0.141 0.000 1.260 431 D HN -0.331 nan 8.370 nan 0.000 0.633 432 K N -0.946 119.496 120.400 0.070 0.000 2.402 432 K HA 0.187 4.508 4.320 0.001 0.000 0.203 432 K C 0.013 176.634 176.600 0.034 0.000 1.077 432 K CA -0.428 55.888 56.287 0.048 0.000 1.051 432 K CB -0.007 32.522 32.500 0.048 0.000 0.907 432 K HN 0.510 nan 8.250 nan 0.000 0.554 433 C N 1.487 120.805 119.300 0.031 0.000 2.703 433 C HA 0.145 4.605 4.460 0.001 0.000 0.411 433 C C 1.984 176.981 174.990 0.011 0.000 1.290 433 C CA -0.335 58.691 59.018 0.013 0.000 2.054 433 C CB -0.414 27.323 27.740 -0.006 0.000 2.732 433 C HN 0.416 nan 8.230 nan 0.000 0.650 434 I N 4.124 124.699 120.570 0.007 0.000 3.605 434 I HA 0.059 4.230 4.170 0.001 0.000 0.301 434 I C 1.073 177.191 176.117 0.002 0.000 1.267 434 I CA 0.111 61.414 61.300 0.006 0.000 1.236 434 I CB -1.112 36.891 38.000 0.004 0.000 1.010 434 I HN 0.835 nan 8.210 nan 0.000 0.491 435 C N -1.261 118.038 119.300 -0.001 0.000 3.277 435 C HA 0.530 4.991 4.460 0.001 0.000 0.367 435 C C -0.428 174.555 174.990 -0.012 0.000 1.949 435 C CA -1.164 57.850 59.018 -0.006 0.000 1.428 435 C CB 1.537 29.271 27.740 -0.009 0.000 2.409 435 C HN 0.142 nan 8.230 nan 0.000 0.460 436 K N 0.661 121.048 120.400 -0.022 0.000 2.478 436 K HA 0.353 4.674 4.320 0.001 0.000 0.236 436 K C 0.346 176.890 176.600 -0.093 0.000 1.021 436 K CA -0.346 55.924 56.287 -0.028 0.000 1.010 436 K CB 0.867 33.363 32.500 -0.005 0.000 1.331 436 K HN 0.722 nan 8.250 nan 0.000 0.470 437 c N 0.591 119.091 118.600 -0.167 0.000 2.403 437 c HA -0.166 4.405 4.570 0.001 0.000 0.279 437 c C 2.827 176.553 174.090 -0.606 0.000 1.269 437 c CA 1.163 57.224 56.329 -0.447 0.000 1.774 437 c CB -0.507 41.608 42.510 -0.658 0.000 1.993 437 c HN 0.894 nan 8.230 nan 0.000 0.496 438 S N 0.151 115.692 115.700 -0.265 0.000 2.348 438 S HA -0.209 4.262 4.470 0.001 0.000 0.221 438 S C 1.954 176.528 174.600 -0.042 0.000 1.033 438 S CA 1.474 59.663 58.200 -0.018 0.000 1.010 438 S CB -0.328 62.998 63.200 0.210 0.000 0.891 438 S HN 0.713 nan 8.310 nan 0.000 0.442 439 Q N -0.275 119.510 119.800 -0.024 0.000 2.364 439 Q HA -0.066 4.275 4.340 0.001 0.000 0.207 439 Q C 2.056 178.029 176.000 -0.045 0.000 0.970 439 Q CA 1.104 56.903 55.803 -0.008 0.000 0.888 439 Q CB -0.146 28.596 28.738 0.006 0.000 0.951 439 Q HN 0.632 nan 8.270 nan 0.000 0.469 440 M N -0.086 119.445 119.600 -0.114 0.000 2.191 440 M HA -0.059 4.422 4.480 0.001 0.000 0.262 440 M C 1.298 177.480 176.300 -0.196 0.000 1.083 440 M CA 1.336 56.560 55.300 -0.127 0.000 1.154 440 M CB 0.392 32.898 32.600 -0.157 0.000 1.344 440 M HN 0.120 nan 8.290 nan 0.000 0.431 441 L N 0.701 121.709 121.223 -0.358 0.000 2.607 441 L HA 0.175 4.516 4.340 0.001 0.000 0.228 441 L C 0.100 176.881 176.870 -0.147 0.000 1.123 441 L CA 0.148 54.760 54.840 -0.381 0.000 0.890 441 L CB -0.658 41.007 42.059 -0.657 0.000 1.103 441 L HN 0.557 nan 8.230 nan 0.000 0.468 442 T N -1.779 112.741 114.554 -0.057 0.000 0.559 442 T HA 0.053 4.404 4.350 0.001 0.000 0.772 442 T C 0.168 174.934 174.700 0.110 0.000 0.992 442 T CA -0.046 62.075 62.100 0.034 0.000 4.066 442 T CB -1.564 67.314 68.868 0.016 0.000 2.296 442 T HN 1.214 nan 8.240 nan 0.000 0.396 443 G N 2.122 111.026 108.800 0.174 0.000 2.699 443 G HA2 0.460 4.421 3.960 0.001 0.000 0.686 443 G HA3 0.460 4.421 3.960 0.001 0.000 0.686 443 G C 0.220 175.181 174.900 0.102 0.000 1.301 443 G CA 0.077 45.317 45.100 0.234 0.000 0.816 443 G HN 2.542 nan 8.290 nan 0.000 0.595 444 G N -0.537 108.103 108.800 -0.268 0.000 2.395 444 G HA2 0.629 4.590 3.960 0.001 0.000 0.283 444 G HA3 0.629 4.590 3.960 0.001 0.000 0.283 444 G C -0.242 173.943 174.900 -1.192 0.000 1.178 444 G CA 0.381 44.996 45.100 -0.808 0.000 0.837 444 G HN 1.521 nan 8.290 nan 0.000 0.518 445 W N 2.701 122.796 121.300 -2.009 0.000 3.173 445 W HA 0.199 4.860 4.660 0.002 0.000 0.313 445 W C -1.261 174.083 176.519 -1.959 0.000 1.228 445 W CA -1.326 54.705 57.345 -2.191 0.000 1.185 445 W CB 0.806 29.264 29.460 -1.670 0.000 1.390 445 W HN 0.532 nan 8.180 nan 0.000 0.568 446 W N 4.307 124.606 121.300 -1.669 0.000 1.670 446 W HA 0.083 4.744 4.660 0.001 0.000 0.472 446 W C -0.131 176.182 176.519 -0.345 0.000 0.610 446 W CA -0.038 56.784 57.345 -0.872 0.000 2.501 446 W CB -1.327 27.664 29.460 -0.783 0.000 0.976 446 W HN -0.052 nan 8.180 nan 0.000 0.424 447 F N 0.906 120.916 119.950 0.099 0.000 2.607 447 F HA -0.078 4.450 4.527 0.001 0.000 0.374 447 F C 1.664 177.511 175.800 0.080 0.000 1.104 447 F CA 0.230 58.309 58.000 0.131 0.000 1.296 447 F CB 0.357 39.385 39.000 0.047 0.000 1.085 447 F HN 0.078 nan 8.300 nan 0.000 0.584 448 D N 2.391 122.956 120.400 0.276 0.000 2.099 448 D HA 0.100 4.741 4.640 0.001 0.000 0.278 448 D C 0.790 177.164 176.300 0.123 0.000 1.140 448 D CA 0.658 54.750 54.000 0.154 0.000 0.894 448 D CB 0.385 41.250 40.800 0.108 0.000 0.945 448 D HN 0.490 nan 8.370 nan 0.000 0.338 449 A N -0.397 122.470 122.820 0.078 0.000 2.827 449 A HA 0.461 4.782 4.320 0.001 0.000 0.300 449 A C -0.209 177.387 177.584 0.021 0.000 1.237 449 A CA -0.194 51.868 52.037 0.041 0.000 0.964 449 A CB -0.760 18.257 19.000 0.029 0.000 1.143 449 A HN 0.498 nan 8.150 nan 0.000 0.554 450 c N -1.216 117.405 118.600 0.034 0.000 3.628 450 c HA -0.003 4.567 4.570 0.001 0.000 0.323 450 c C 1.292 175.403 174.090 0.035 0.000 0.913 450 c CA -0.837 55.469 56.329 -0.038 0.000 2.696 450 c CB -2.093 40.345 42.510 -0.121 0.000 1.403 450 c HN 1.170 nan 8.230 nan 0.000 0.532 451 G N 1.942 110.828 108.800 0.144 0.000 2.570 451 G HA2 0.491 4.452 3.960 0.001 0.000 0.276 451 G HA3 0.491 4.452 3.960 0.001 0.000 0.276 451 G C -0.982 173.909 174.900 -0.015 0.000 1.346 451 G CA -0.158 44.995 45.100 0.089 0.000 1.034 451 G HN 0.418 nan 8.290 nan 0.000 0.512 452 P HA 0.146 nan 4.420 nan 0.000 0.249 452 P C -0.111 177.123 177.300 -0.110 0.000 1.241 452 P CA 0.437 63.388 63.100 -0.248 0.000 0.781 452 P CB 0.279 31.764 31.700 -0.359 0.000 1.088 453 S N -1.400 114.289 115.700 -0.019 0.000 2.579 453 S HA 0.699 5.169 4.470 0.001 0.000 0.272 453 S C -1.142 173.203 174.600 -0.426 0.000 1.141 453 S CA -0.744 57.406 58.200 -0.083 0.000 0.843 453 S CB 1.707 64.961 63.200 0.090 0.000 1.122 453 S HN -0.114 nan 8.310 nan 0.000 0.468 454 N N 0.755 118.924 118.700 -0.885 0.000 3.466 454 N HA 0.173 4.914 4.740 0.001 0.000 0.217 454 N C -1.363 173.552 175.510 -0.991 0.000 1.265 454 N CA -0.311 51.916 53.050 -1.371 0.000 0.887 454 N CB 0.733 38.989 38.487 -0.385 0.000 1.626 454 N HN 0.500 nan 8.380 nan 0.000 0.700 455 L N 1.852 122.240 121.223 -1.392 0.000 2.612 455 L HA 0.381 4.722 4.340 0.001 0.000 0.230 455 L C -0.168 176.458 176.870 -0.406 0.000 1.140 455 L CA 0.360 54.860 54.840 -0.567 0.000 0.896 455 L CB -0.519 41.386 42.059 -0.256 0.000 1.065 455 L HN 0.399 nan 8.230 nan 0.000 0.447 456 N N 0.293 118.731 118.700 -0.437 0.000 2.904 456 N HA 0.597 5.338 4.740 0.001 0.000 0.257 456 N C -0.185 175.197 175.510 -0.214 0.000 1.363 456 N CA -0.096 52.716 53.050 -0.396 0.000 0.856 456 N CB 1.454 39.815 38.487 -0.210 0.000 1.166 456 N HN 0.024 nan 8.380 nan 0.000 0.499 457 G N 1.379 110.058 108.800 -0.201 0.000 2.513 457 G HA2 0.370 4.331 3.960 0.001 0.000 0.282 457 G HA3 0.370 4.331 3.960 0.001 0.000 0.282 457 G C -0.490 174.335 174.900 -0.125 0.000 1.397 457 G CA -0.740 44.294 45.100 -0.110 0.000 1.291 457 G HN 0.111 nan 8.290 nan 0.000 0.596 458 M N 1.668 121.185 119.600 -0.140 0.000 4.026 458 M HA -0.221 4.260 4.480 0.001 0.000 0.157 458 M C -0.369 175.665 176.300 -0.444 0.000 1.530 458 M CA 0.244 55.333 55.300 -0.350 0.000 1.091 458 M CB -1.341 30.882 32.600 -0.628 0.000 1.345 458 M HN 0.686 nan 8.290 nan 0.000 0.215 459 Y N 4.942 125.089 120.300 -0.254 0.000 2.730 459 Y HA 0.220 4.771 4.550 0.001 0.000 0.354 459 Y C -0.536 175.298 175.900 -0.109 0.000 1.139 459 Y CA 0.174 58.225 58.100 -0.080 0.000 1.516 459 Y CB 0.117 38.609 38.460 0.053 0.000 1.204 459 Y HN 0.404 nan 8.280 nan 0.000 0.520 460 Y N 7.720 127.929 120.300 -0.152 0.000 2.323 460 Y HA 0.363 4.914 4.550 0.001 0.000 0.331 460 Y C -1.701 174.080 175.900 -0.198 0.000 1.092 460 Y CA -2.777 55.257 58.100 -0.110 0.000 1.150 460 Y CB 0.652 39.030 38.460 -0.137 0.000 1.200 460 Y HN 0.585 nan 8.280 nan 0.000 0.472 461 P HA -0.036 nan 4.420 nan 0.000 0.274 461 P C 0.479 177.223 177.300 -0.928 0.000 1.264 461 P CA -0.123 62.834 63.100 -0.238 0.000 0.795 461 P CB 0.725 32.378 31.700 -0.078 0.000 1.064 462 Q N 1.191 120.174 119.800 -1.362 0.000 1.900 462 Q HA -0.214 4.127 4.340 0.001 0.000 0.219 462 Q C 0.553 176.108 176.000 -0.742 0.000 1.012 462 Q CA 2.051 56.997 55.803 -1.429 0.000 0.876 462 Q CB -0.887 27.438 28.738 -0.689 0.000 0.952 462 Q HN 0.134 nan 8.270 nan 0.000 0.419 463 R N 0.700 120.948 120.500 -0.420 0.000 4.860 463 R HA 0.174 4.515 4.340 0.001 0.000 0.191 463 R C -0.101 176.039 176.300 -0.266 0.000 1.936 463 R CA 0.458 56.392 56.100 -0.277 0.000 1.609 463 R CB -0.299 29.898 30.300 -0.172 0.000 1.392 463 R HN 0.437 nan 8.270 nan 0.000 0.844 464 Q N -0.617 118.979 119.800 -0.340 0.000 1.610 464 Q HA -0.044 4.297 4.340 0.001 0.000 0.155 464 Q C -0.407 175.363 176.000 -0.383 0.000 0.795 464 Q CA 0.018 55.633 55.803 -0.313 0.000 0.754 464 Q CB 0.224 28.823 28.738 -0.232 0.000 1.223 464 Q HN 0.617 nan 8.270 nan 0.000 0.356 465 N N -0.435 117.999 118.700 -0.445 0.000 2.322 465 N HA 0.021 4.762 4.740 0.001 0.000 0.216 465 N C -0.030 175.160 175.510 -0.533 0.000 1.144 465 N CA 0.300 53.062 53.050 -0.480 0.000 0.830 465 N CB 0.478 38.601 38.487 -0.607 0.000 1.034 465 N HN -0.024 nan 8.380 nan 0.000 0.484 466 T N -3.471 110.848 114.554 -0.392 0.000 2.901 466 T HA 0.354 4.705 4.350 0.001 0.000 0.293 466 T C -0.275 174.295 174.700 -0.217 0.000 1.084 466 T CA -1.033 60.886 62.100 -0.302 0.000 1.008 466 T CB 0.958 69.686 68.868 -0.233 0.000 1.170 466 T HN 0.095 nan 8.240 nan 0.000 0.509 467 N N 0.781 119.401 118.700 -0.135 0.000 2.689 467 N HA -0.143 4.598 4.740 0.001 0.000 0.263 467 N C -0.987 174.455 175.510 -0.114 0.000 0.987 467 N CA 0.841 53.832 53.050 -0.097 0.000 0.782 467 N CB -0.801 37.625 38.487 -0.102 0.000 0.903 467 N HN 0.464 nan 8.380 nan 0.000 0.547 468 K N 0.218 120.568 120.400 -0.083 0.000 2.397 468 K HA 0.292 4.613 4.320 0.001 0.000 0.253 468 K C 0.303 176.992 176.600 0.148 0.000 0.932 468 K CA -0.646 55.600 56.287 -0.068 0.000 0.795 468 K CB 1.315 33.650 32.500 -0.275 0.000 1.159 468 K HN -0.030 nan 8.250 nan 0.000 0.424 469 F N 2.695 122.633 119.950 -0.020 0.000 2.262 469 F HA 0.036 4.564 4.527 0.001 0.000 0.292 469 F C 1.266 177.084 175.800 0.030 0.000 1.081 469 F CA 1.002 59.001 58.000 -0.003 0.000 1.355 469 F CB 0.151 39.135 39.000 -0.027 0.000 1.069 469 F HN 0.621 nan 8.300 nan 0.000 0.506 470 N N -0.118 118.657 118.700 0.125 0.000 2.484 470 N HA 0.215 4.956 4.740 0.001 0.000 0.245 470 N C 0.575 176.144 175.510 0.098 0.000 1.184 470 N CA 0.066 53.120 53.050 0.006 0.000 0.884 470 N CB -0.058 38.460 38.487 0.051 0.000 1.182 470 N HN 0.185 nan 8.380 nan 0.000 0.493 471 G N 0.452 109.340 108.800 0.147 0.000 2.461 471 G HA2 0.458 4.418 3.960 0.001 0.000 0.329 471 G HA3 0.458 4.418 3.960 0.001 0.000 0.329 471 G C -0.062 174.860 174.900 0.038 0.000 1.170 471 G CA -0.998 44.207 45.100 0.176 0.000 0.935 471 G HN 0.286 nan 8.290 nan 0.000 0.492 472 I N 1.221 121.803 120.570 0.019 0.000 2.577 472 I HA 0.099 4.270 4.170 0.001 0.000 0.299 472 I C 0.655 176.815 176.117 0.072 0.000 1.157 472 I CA 0.283 61.568 61.300 -0.025 0.000 1.418 472 I CB -0.428 37.552 38.000 -0.033 0.000 1.467 472 I HN 0.398 nan 8.210 nan 0.000 0.624 473 K N 6.205 126.633 120.400 0.048 0.000 2.259 473 K HA 0.326 4.647 4.320 0.001 0.000 0.249 473 K C -0.444 176.301 176.600 0.242 0.000 0.942 473 K CA -0.879 55.510 56.287 0.171 0.000 0.816 473 K CB 2.171 34.763 32.500 0.153 0.000 1.155 473 K HN 0.616 nan 8.250 nan 0.000 0.428 474 W N 4.717 126.091 121.300 0.124 0.000 2.300 474 W HA 0.022 4.682 4.660 0.001 0.000 0.366 474 W C -0.372 176.305 176.519 0.264 0.000 0.913 474 W CA -0.642 56.804 57.345 0.169 0.000 2.200 474 W CB 0.044 29.608 29.460 0.174 0.000 1.182 474 W HN 1.005 nan 8.180 nan 0.000 0.586 475 Y N 0.939 121.265 120.300 0.043 0.000 2.581 475 Y HA -0.536 4.015 4.550 0.002 0.000 0.484 475 Y C 1.436 177.292 175.900 -0.074 0.000 0.933 475 Y CA 3.136 61.163 58.100 -0.122 0.000 3.277 475 Y CB -1.828 36.392 38.460 -0.401 0.000 0.924 475 Y HN 0.098 nan 8.280 nan 0.000 0.583 476 Y N -1.627 118.644 120.300 -0.050 0.000 2.617 476 Y HA -0.271 4.280 4.550 0.001 0.000 0.284 476 Y C 2.077 178.010 175.900 0.054 0.000 1.162 476 Y CA 1.670 59.700 58.100 -0.117 0.000 1.399 476 Y CB -0.846 37.626 38.460 0.019 0.000 0.962 476 Y HN 0.556 nan 8.280 nan 0.000 0.576 477 W N -0.685 120.689 121.300 0.123 0.000 2.842 477 W HA 0.194 4.854 4.660 0.001 0.000 0.267 477 W C 1.254 177.750 176.519 -0.038 0.000 1.219 477 W CA 0.266 57.675 57.345 0.105 0.000 1.458 477 W CB 0.315 29.917 29.460 0.236 0.000 1.006 477 W HN -0.401 nan 8.180 nan 0.000 0.603 478 K N -0.662 119.641 120.400 -0.163 0.000 3.224 478 K HA 0.591 4.912 4.320 0.001 0.000 0.302 478 K C 0.006 176.462 176.600 -0.240 0.000 0.977 478 K CA 0.153 56.192 56.287 -0.413 0.000 1.343 478 K CB 0.130 32.374 32.500 -0.427 0.000 3.431 478 K HN -0.128 nan 8.250 nan 0.000 1.096 479 G N -0.329 108.433 108.800 -0.063 0.000 2.730 479 G HA2 0.279 4.240 3.960 0.001 0.000 0.289 479 G HA3 0.279 4.240 3.960 0.001 0.000 0.289 479 G C 0.238 175.221 174.900 0.140 0.000 1.341 479 G CA -0.001 45.080 45.100 -0.032 0.000 0.932 479 G HN 0.287 nan 8.290 nan 0.000 0.481 480 S N -1.039 114.786 115.700 0.208 0.000 2.423 480 S HA -0.019 4.452 4.470 0.001 0.000 0.231 480 S C 2.140 176.863 174.600 0.205 0.000 1.014 480 S CA 2.047 60.410 58.200 0.271 0.000 0.965 480 S CB -0.483 62.865 63.200 0.247 0.000 0.785 480 S HN 0.953 nan 8.310 nan 0.000 0.495 481 G N -1.019 107.868 108.800 0.146 0.000 2.985 481 G HA2 0.132 4.093 3.960 0.001 0.000 0.209 481 G HA3 0.132 4.093 3.960 0.001 0.000 0.209 481 G C 0.118 175.066 174.900 0.079 0.000 1.165 481 G CA -0.233 44.922 45.100 0.092 0.000 0.776 481 G HN 0.537 nan 8.290 nan 0.000 0.541 482 Y N 0.964 121.296 120.300 0.054 0.000 2.301 482 Y HA 0.484 5.035 4.550 0.001 0.000 0.325 482 Y C 0.242 176.207 175.900 0.108 0.000 1.203 482 Y CA -0.464 57.675 58.100 0.065 0.000 1.255 482 Y CB 1.709 40.200 38.460 0.052 0.000 1.232 482 Y HN -0.033 nan 8.280 nan 0.000 0.501 483 S N 6.545 122.300 115.700 0.092 0.000 2.667 483 S HA 0.425 4.896 4.470 0.001 0.000 0.304 483 S C -0.891 173.933 174.600 0.372 0.000 1.135 483 S CA -0.815 57.508 58.200 0.204 0.000 1.125 483 S CB -0.408 62.873 63.200 0.136 0.000 0.996 483 S HN 0.688 nan 8.310 nan 0.000 0.474 484 L N 4.114 125.573 121.223 0.394 0.000 2.517 484 L HA 0.089 4.429 4.340 0.001 0.000 0.294 484 L C 1.888 178.801 176.870 0.072 0.000 1.264 484 L CA 0.131 55.151 54.840 0.300 0.000 0.839 484 L CB 0.332 42.479 42.059 0.146 0.000 1.098 484 L HN 0.687 nan 8.230 nan 0.000 0.525 485 K N 0.746 121.019 120.400 -0.212 0.000 2.276 485 K HA 0.240 4.561 4.320 0.001 0.000 0.198 485 K C 0.196 176.676 176.600 -0.199 0.000 1.052 485 K CA 0.648 56.544 56.287 -0.651 0.000 0.984 485 K CB 0.508 32.080 32.500 -1.547 0.000 0.836 485 K HN 0.734 nan 8.250 nan 0.000 0.490 486 A N 0.159 122.870 122.820 -0.181 0.000 2.454 486 A HA 0.614 4.935 4.320 0.001 0.000 0.302 486 A C -1.203 176.256 177.584 -0.208 0.000 1.079 486 A CA -0.537 51.409 52.037 -0.152 0.000 0.731 486 A CB 2.162 21.021 19.000 -0.235 0.000 1.299 486 A HN 0.051 nan 8.150 nan 0.000 0.413 487 T N 1.860 116.302 114.554 -0.186 0.000 3.566 487 T HA 0.439 4.790 4.350 0.001 0.000 0.330 487 T C -1.105 173.492 174.700 -0.171 0.000 0.877 487 T CA -0.156 61.818 62.100 -0.211 0.000 1.030 487 T CB 0.973 69.773 68.868 -0.113 0.000 1.033 487 T HN 0.658 nan 8.240 nan 0.000 0.463 488 T N 4.980 119.384 114.554 -0.250 0.000 2.791 488 T HA 0.533 4.884 4.350 0.001 0.000 0.288 488 T C -0.086 174.534 174.700 -0.134 0.000 0.999 488 T CA -0.664 61.346 62.100 -0.151 0.000 0.952 488 T CB 0.734 69.531 68.868 -0.120 0.000 0.938 488 T HN 0.400 nan 8.240 nan 0.000 0.444 489 M N 5.486 125.039 119.600 -0.078 0.000 2.149 489 M HA 0.590 5.071 4.480 0.001 0.000 0.342 489 M C -0.328 175.938 176.300 -0.057 0.000 1.068 489 M CA -0.525 54.731 55.300 -0.073 0.000 0.991 489 M CB 1.389 33.992 32.600 0.005 0.000 1.596 489 M HN 0.617 nan 8.290 nan 0.000 0.439 490 M N 3.978 123.557 119.600 -0.034 0.000 2.575 490 M HA 0.824 5.305 4.480 0.001 0.000 0.284 490 M C -1.377 175.124 176.300 0.334 0.000 1.253 490 M CA -1.018 54.358 55.300 0.126 0.000 0.861 490 M CB 2.794 35.478 32.600 0.140 0.000 1.733 490 M HN 0.731 nan 8.290 nan 0.000 0.462 491 I N -0.657 120.222 120.570 0.515 0.000 2.828 491 I HA 0.889 5.060 4.170 0.001 0.000 0.302 491 I C -1.056 175.345 176.117 0.474 0.000 1.101 491 I CA -0.764 60.899 61.300 0.605 0.000 1.031 491 I CB 2.493 40.763 38.000 0.450 0.000 1.231 491 I HN 1.066 nan 8.210 nan 0.000 0.427 492 R N 3.662 124.329 120.500 0.278 0.000 2.810 492 R HA 0.663 5.004 4.340 0.001 0.000 0.266 492 R C -2.927 173.195 176.300 -0.297 0.000 1.061 492 R CA -1.183 54.774 56.100 -0.238 0.000 0.943 492 R CB 2.181 31.852 30.300 -1.048 0.000 1.237 492 R HN 0.331 nan 8.270 nan 0.000 0.459 493 P HA 0.352 nan 4.420 nan 0.000 0.208 493 P C -0.680 176.467 177.300 -0.254 0.000 1.131 493 P CA 1.029 63.772 63.100 -0.596 0.000 0.906 493 P CB 0.704 31.949 31.700 -0.758 0.000 0.764 494 A N -0.161 122.513 122.820 -0.244 0.000 1.888 494 A HA 0.195 4.516 4.320 0.001 0.000 0.234 494 A C -0.708 176.796 177.584 -0.133 0.000 2.715 494 A CA -0.525 51.427 52.037 -0.141 0.000 2.097 494 A CB -1.638 17.309 19.000 -0.088 0.000 0.367 494 A HN 0.214 nan 8.150 nan 0.000 0.946 495 D N 0.000 120.304 120.400 -0.160 0.000 6.856 495 D HA 0.000 4.641 4.640 0.001 0.000 0.175 495 D CA 0.000 53.934 54.000 -0.109 0.000 0.868 495 D CB 0.000 40.733 40.800 -0.111 0.000 0.688 495 D HN 0.000 nan 8.370 nan 0.000 0.683