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 3og5_1_A DATA FIRST_RESID 262 DATA SEQUENCE AXDQYKLSGV EVSGNLAGHS AEIEQLTKIE PGELYNGTKV TKXEDDIKKL DATA SEQUENCE LGRYGYAYPR VQSXPEINDA DKTVKLRVNV DAGNRFYVRK IRFEGNDTSK DATA SEQUENCE DAVLRREXRQ XEGAWLGSDL VDQGKERLNR LGFFETVDTD TQRVPGSPDQ DATA SEQUENCE VDVVYKVKER 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 262 A HA 0.000 nan 4.320 nan 0.000 0.244 262 A C 0.000 177.473 177.584 -0.184 0.000 1.274 262 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 262 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 265 Q N -0.703 119.244 119.800 0.245 0.000 2.319 265 Q HA 0.275 4.615 4.340 0.000 0.000 0.209 265 Q C -0.003 176.165 176.000 0.280 0.000 0.884 265 Q CA 0.245 56.188 55.803 0.232 0.000 0.938 265 Q CB 0.430 29.284 28.738 0.193 0.000 1.098 265 Q HN 0.349 nan 8.270 nan 0.000 0.517 266 Y N 1.215 121.549 120.300 0.056 0.000 2.300 266 Y HA 0.251 4.801 4.550 0.000 0.000 0.328 266 Y C 0.425 176.370 175.900 0.075 0.000 1.270 266 Y CA -0.710 57.418 58.100 0.047 0.000 1.352 266 Y CB 0.821 39.291 38.460 0.016 0.000 1.286 266 Y HN -0.215 nan 8.280 nan 0.000 0.536 267 K N 2.148 122.648 120.400 0.165 0.000 2.159 267 K HA 0.359 4.679 4.320 0.000 0.000 0.266 267 K C -1.080 175.602 176.600 0.137 0.000 0.975 267 K CA -0.657 55.701 56.287 0.118 0.000 0.865 267 K CB 1.218 33.747 32.500 0.049 0.000 1.087 267 K HN 0.473 nan 8.250 nan 0.000 0.446 268 L N 2.867 124.165 121.223 0.126 0.000 2.477 268 L HA -0.046 4.294 4.340 0.000 0.000 0.272 268 L C 1.521 178.438 176.870 0.077 0.000 1.157 268 L CA 0.127 55.036 54.840 0.116 0.000 0.889 268 L CB 0.679 42.789 42.059 0.086 0.000 1.158 268 L HN 0.841 nan 8.230 nan 0.000 0.473 269 S N 1.475 117.220 115.700 0.075 0.000 2.501 269 S HA 0.288 4.759 4.470 0.000 0.000 0.220 269 S C 0.677 175.302 174.600 0.041 0.000 0.997 269 S CA 0.224 58.453 58.200 0.050 0.000 0.919 269 S CB 0.426 63.653 63.200 0.045 0.000 0.778 269 S HN 0.856 nan 8.310 nan 0.000 0.523 270 G N -0.409 108.419 108.800 0.047 0.000 2.328 270 G HA2 0.414 4.374 3.960 0.000 0.000 0.299 270 G HA3 0.414 4.374 3.960 0.000 0.000 0.299 270 G C -2.003 172.921 174.900 0.039 0.000 1.435 270 G CA -0.480 44.641 45.100 0.036 0.000 0.865 270 G HN 0.448 nan 8.290 nan 0.000 0.601 271 V N 0.688 120.619 119.914 0.028 0.000 2.376 271 V HA 0.537 4.657 4.120 0.000 0.000 0.287 271 V C -0.407 175.698 176.094 0.018 0.000 1.015 271 V CA -0.609 61.706 62.300 0.025 0.000 0.834 271 V CB 1.340 33.175 31.823 0.019 0.000 1.001 271 V HN 0.710 nan 8.190 nan 0.000 0.428 272 E N 3.552 123.763 120.200 0.019 0.000 2.089 272 E HA 0.495 4.845 4.350 0.000 0.000 0.284 272 E C -0.761 175.844 176.600 0.009 0.000 1.023 272 E CA 0.011 56.419 56.400 0.012 0.000 0.819 272 E CB 1.483 31.190 29.700 0.013 0.000 1.076 272 E HN 0.462 nan 8.360 nan 0.000 0.396 273 V N 3.834 123.751 119.914 0.004 0.000 2.483 273 V HA 0.655 4.775 4.120 0.000 0.000 0.295 273 V C -0.066 176.025 176.094 -0.005 0.000 1.035 273 V CA -0.378 61.922 62.300 0.000 0.000 0.896 273 V CB 1.498 33.320 31.823 -0.002 0.000 0.986 273 V HN 0.835 nan 8.190 nan 0.000 0.447 274 S N 2.241 117.938 115.700 -0.006 0.000 2.705 274 S HA 1.029 5.500 4.470 0.000 0.000 0.280 274 S C -0.117 174.475 174.600 -0.013 0.000 1.174 274 S CA -0.127 58.066 58.200 -0.011 0.000 0.823 274 S CB 1.917 65.112 63.200 -0.007 0.000 1.162 274 S HN 1.939 nan 8.310 nan 0.000 0.487 275 G N 1.002 109.792 108.800 -0.017 0.000 2.297 275 G HA2 0.047 4.007 3.960 0.000 0.000 0.209 275 G HA3 0.047 4.007 3.960 0.000 0.000 0.209 275 G C -1.546 173.336 174.900 -0.030 0.000 1.267 275 G CA -0.338 44.751 45.100 -0.018 0.000 1.127 275 G HN 1.001 nan 8.290 nan 0.000 0.498 276 N N 0.907 119.586 118.700 -0.036 0.000 2.546 276 N HA 0.485 5.225 4.740 0.000 0.000 0.238 276 N C 0.391 175.845 175.510 -0.094 0.000 0.984 276 N CA -0.531 52.486 53.050 -0.055 0.000 0.935 276 N CB 1.088 39.551 38.487 -0.039 0.000 1.122 276 N HN 0.320 nan 8.380 nan 0.000 0.510 277 L N 3.082 124.242 121.223 -0.105 0.000 2.667 277 L HA 0.373 4.713 4.340 0.000 0.000 0.232 277 L C 1.399 178.164 176.870 -0.174 0.000 1.138 277 L CA 0.085 54.853 54.840 -0.119 0.000 0.921 277 L CB -0.884 41.130 42.059 -0.076 0.000 1.180 277 L HN 0.682 nan 8.230 nan 0.000 0.487 278 A N -0.213 122.476 122.820 -0.219 0.000 2.860 278 A HA -0.014 4.306 4.320 0.000 0.000 0.267 278 A C 1.505 178.902 177.584 -0.312 0.000 1.421 278 A CA 1.113 52.984 52.037 -0.276 0.000 0.831 278 A CB -1.987 16.603 19.000 -0.683 0.000 1.041 278 A HN 1.204 nan 8.150 nan 0.000 0.623 279 G N -2.387 106.213 108.800 -0.332 0.000 2.132 279 G HA2 -0.199 3.761 3.960 0.000 0.000 0.228 279 G HA3 -0.199 3.761 3.960 0.000 0.000 0.228 279 G C -0.045 174.422 174.900 -0.722 0.000 1.000 279 G CA 0.644 45.453 45.100 -0.485 0.000 0.693 279 G HN 1.591 nan 8.290 nan 0.000 0.515 280 H N 0.138 119.089 119.070 -0.198 0.000 2.587 280 H HA 0.291 4.847 4.556 0.000 0.000 0.245 280 H C 1.687 176.950 175.328 -0.108 0.000 1.238 280 H CA 0.449 56.392 56.048 -0.175 0.000 0.963 280 H CB 0.327 29.952 29.762 -0.229 0.000 1.904 280 H HN 0.390 nan 8.280 nan 0.000 0.584 281 S N 0.262 115.934 115.700 -0.046 0.000 2.368 281 S HA -0.114 4.357 4.470 0.000 0.000 0.224 281 S C 2.398 176.992 174.600 -0.010 0.000 1.029 281 S CA 0.787 58.969 58.200 -0.029 0.000 0.988 281 S CB 0.094 63.265 63.200 -0.048 0.000 0.838 281 S HN 0.467 nan 8.310 nan 0.000 0.462 282 A N 2.330 125.142 122.820 -0.013 0.000 1.858 282 A HA -0.161 4.159 4.320 0.000 0.000 0.216 282 A C 2.139 179.736 177.584 0.022 0.000 1.190 282 A CA 1.630 53.668 52.037 0.001 0.000 0.617 282 A CB -0.791 18.207 19.000 -0.003 0.000 0.827 282 A HN 0.569 nan 8.150 nan 0.000 0.443 283 E N -0.320 119.908 120.200 0.047 0.000 2.085 283 E HA -0.160 4.190 4.350 0.000 0.000 0.194 283 E C 1.835 178.461 176.600 0.043 0.000 0.994 283 E CA 1.324 57.761 56.400 0.061 0.000 0.801 283 E CB -0.316 29.450 29.700 0.109 0.000 0.743 283 E HN 0.699 nan 8.360 nan 0.000 0.453 284 I N 0.995 121.587 120.570 0.037 0.000 2.439 284 I HA -0.217 3.953 4.170 0.000 0.000 0.251 284 I C 2.869 178.993 176.117 0.012 0.000 1.139 284 I CA 1.247 62.559 61.300 0.020 0.000 1.438 284 I CB -0.509 37.498 38.000 0.012 0.000 1.085 284 I HN 0.201 nan 8.210 nan 0.000 0.427 285 E N 0.629 120.835 120.200 0.010 0.000 2.077 285 E HA -0.272 4.078 4.350 0.000 0.000 0.193 285 E C 2.062 178.668 176.600 0.009 0.000 0.989 285 E CA 1.221 57.625 56.400 0.007 0.000 0.800 285 E CB -0.648 29.055 29.700 0.004 0.000 0.746 285 E HN 0.432 nan 8.360 nan 0.000 0.452 286 Q N -0.421 119.387 119.800 0.013 0.000 2.096 286 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 286 Q C 2.430 178.436 176.000 0.010 0.000 0.982 286 Q CA 1.199 57.010 55.803 0.013 0.000 0.850 286 Q CB -0.334 28.414 28.738 0.018 0.000 0.901 286 Q HN 0.594 nan 8.270 nan 0.000 0.422 287 L N -0.133 121.097 121.223 0.011 0.000 2.362 287 L HA -0.120 4.220 4.340 0.000 0.000 0.219 287 L C 1.838 178.710 176.870 0.003 0.000 1.134 287 L CA 0.940 55.784 54.840 0.006 0.000 0.807 287 L CB 0.026 42.089 42.059 0.007 0.000 0.927 287 L HN 0.176 nan 8.230 nan 0.000 0.447 288 T N -1.354 113.203 114.554 0.004 0.000 3.014 288 T HA 0.057 4.407 4.350 0.000 0.000 0.250 288 T C 0.718 175.421 174.700 0.005 0.000 1.060 288 T CA -0.215 61.888 62.100 0.004 0.000 1.040 288 T CB 0.232 69.103 68.868 0.005 0.000 0.971 288 T HN 0.139 nan 8.240 nan 0.000 0.497 289 K N 1.227 121.631 120.400 0.006 0.000 2.397 289 K HA 0.201 4.521 4.320 0.000 0.000 0.265 289 K C -0.252 176.351 176.600 0.006 0.000 0.982 289 K CA 0.320 56.611 56.287 0.007 0.000 0.931 289 K CB 0.510 33.014 32.500 0.007 0.000 0.943 289 K HN 0.245 nan 8.250 nan 0.000 0.501 290 I N 1.960 122.535 120.570 0.009 0.000 2.577 290 I HA 0.104 4.274 4.170 0.000 0.000 0.305 290 I C 0.624 176.746 176.117 0.008 0.000 0.986 290 I CA -0.739 60.567 61.300 0.010 0.000 1.189 290 I CB 1.422 39.432 38.000 0.017 0.000 1.355 290 I HN 0.497 nan 8.210 nan 0.000 0.476 291 E N 4.472 124.676 120.200 0.007 0.000 2.312 291 E HA 0.338 4.688 4.350 0.000 0.000 0.259 291 E C -2.288 174.317 176.600 0.008 0.000 1.122 291 E CA -1.969 54.435 56.400 0.006 0.000 0.922 291 E CB -0.037 29.665 29.700 0.003 0.000 1.109 291 E HN 0.232 nan 8.360 nan 0.000 0.442 292 P HA 0.033 nan 4.420 nan 0.000 0.261 292 P C 0.381 177.687 177.300 0.010 0.000 1.183 292 P CA 0.856 63.961 63.100 0.007 0.000 0.761 292 P CB 0.161 31.865 31.700 0.005 0.000 0.785 293 G N 2.154 110.961 108.800 0.012 0.000 2.321 293 G HA2 -0.319 3.641 3.960 0.000 0.000 0.287 293 G HA3 -0.319 3.641 3.960 0.000 0.000 0.287 293 G C 0.174 175.087 174.900 0.021 0.000 1.018 293 G CA -0.038 45.071 45.100 0.015 0.000 0.855 293 G HN 0.648 nan 8.290 nan 0.000 0.507 294 E N -0.552 119.662 120.200 0.023 0.000 2.344 294 E HA 0.418 4.768 4.350 0.000 0.000 0.270 294 E C 0.928 177.557 176.600 0.048 0.000 1.021 294 E CA -0.515 55.900 56.400 0.026 0.000 0.887 294 E CB 0.275 29.985 29.700 0.017 0.000 0.997 294 E HN 0.388 nan 8.360 nan 0.000 0.429 295 L N 3.944 125.198 121.223 0.052 0.000 2.399 295 L HA 0.232 4.572 4.340 0.000 0.000 0.265 295 L C 0.094 177.027 176.870 0.105 0.000 1.089 295 L CA -0.893 54.005 54.840 0.097 0.000 0.802 295 L CB 0.502 42.616 42.059 0.092 0.000 1.180 295 L HN 0.614 nan 8.230 nan 0.000 0.454 296 Y N 3.066 123.405 120.300 0.064 0.000 2.442 296 Y HA 0.119 4.669 4.550 0.000 0.000 0.330 296 Y C 0.014 175.927 175.900 0.022 0.000 1.129 296 Y CA 0.137 58.261 58.100 0.040 0.000 1.365 296 Y CB 0.416 38.896 38.460 0.034 0.000 1.233 296 Y HN 0.537 nan 8.280 nan 0.000 0.529 297 N N 3.974 122.227 118.700 -0.744 0.000 2.455 297 N HA 0.146 4.886 4.740 0.000 0.000 0.285 297 N C 0.340 175.498 175.510 -0.587 0.000 1.080 297 N CA 0.186 52.958 53.050 -0.463 0.000 0.932 297 N CB 1.571 39.953 38.487 -0.175 0.000 1.610 297 N HN 0.895 nan 8.380 nan 0.000 0.493 298 G N 1.729 110.320 108.800 -0.347 0.000 2.446 298 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 298 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 298 G C 1.007 175.823 174.900 -0.140 0.000 1.168 298 G CA 1.714 46.701 45.100 -0.189 0.000 0.771 298 G HN 0.631 nan 8.290 nan 0.000 0.551 299 T N 0.969 115.460 114.554 -0.105 0.000 2.708 299 T HA -0.032 4.319 4.350 0.000 0.000 0.266 299 T C 2.842 177.491 174.700 -0.085 0.000 1.037 299 T CA 2.567 64.623 62.100 -0.073 0.000 1.146 299 T CB -0.341 68.496 68.868 -0.051 0.000 0.865 299 T HN 0.554 nan 8.240 nan 0.000 0.435 300 K N 0.947 121.279 120.400 -0.113 0.000 2.147 300 K HA 0.010 4.330 4.320 0.000 0.000 0.205 300 K C 2.417 178.950 176.600 -0.111 0.000 1.049 300 K CA 1.325 57.550 56.287 -0.103 0.000 0.936 300 K CB -1.322 31.112 32.500 -0.109 0.000 0.722 300 K HN 0.330 nan 8.250 nan 0.000 0.446 301 V N 1.915 121.734 119.914 -0.159 0.000 2.295 301 V HA -0.272 3.848 4.120 0.000 0.000 0.246 301 V C 3.104 179.160 176.094 -0.064 0.000 1.049 301 V CA 2.634 64.862 62.300 -0.120 0.000 1.024 301 V CB -0.534 31.201 31.823 -0.147 0.000 0.648 301 V HN 0.884 nan 8.190 nan 0.000 0.447 302 T N -1.797 112.722 114.554 -0.057 0.000 2.821 302 T HA -0.172 4.178 4.350 0.000 0.000 0.267 302 T C 1.234 175.916 174.700 -0.030 0.000 1.046 302 T CA 1.033 63.113 62.100 -0.033 0.000 1.139 302 T CB -0.102 68.751 68.868 -0.025 0.000 0.871 302 T HN 0.451 nan 8.240 nan 0.000 0.454 306 D N 1.752 122.145 120.400 -0.011 0.000 2.144 306 D HA -0.127 4.513 4.640 0.000 0.000 0.199 306 D C 1.280 177.572 176.300 -0.013 0.000 0.984 306 D CA 1.282 55.275 54.000 -0.011 0.000 0.834 306 D CB -0.112 40.679 40.800 -0.014 0.000 0.955 306 D HN 0.137 nan 8.370 nan 0.000 0.465 307 D N 0.081 120.472 120.400 -0.014 0.000 2.144 307 D HA -0.047 4.593 4.640 0.000 0.000 0.200 307 D C 2.286 178.579 176.300 -0.010 0.000 0.978 307 D CA 0.298 54.290 54.000 -0.014 0.000 0.833 307 D CB -0.153 40.639 40.800 -0.013 0.000 0.961 307 D HN 0.264 nan 8.370 nan 0.000 0.470 308 I N 0.842 121.408 120.570 -0.007 0.000 2.179 308 I HA -0.264 3.906 4.170 0.000 0.000 0.242 308 I C 2.199 178.314 176.117 -0.003 0.000 1.088 308 I CA 1.148 62.445 61.300 -0.004 0.000 1.357 308 I CB -0.151 37.846 38.000 -0.004 0.000 1.051 308 I HN -0.035 nan 8.210 nan 0.000 0.409 309 K N 0.791 121.190 120.400 -0.002 0.000 2.057 309 K HA -0.230 4.090 4.320 0.000 0.000 0.207 309 K C 2.174 178.769 176.600 -0.007 0.000 1.049 309 K CA 1.325 57.614 56.287 0.003 0.000 0.931 309 K CB -0.198 32.305 32.500 0.006 0.000 0.714 309 K HN 0.203 nan 8.250 nan 0.000 0.440 310 K N 1.224 121.612 120.400 -0.019 0.000 2.032 310 K HA -0.197 4.123 4.320 0.000 0.000 0.209 310 K C 2.210 178.786 176.600 -0.040 0.000 1.048 310 K CA 1.209 57.476 56.287 -0.034 0.000 0.927 310 K CB -0.176 32.302 32.500 -0.036 0.000 0.712 310 K HN 0.016 nan 8.250 nan 0.000 0.441 311 L N 1.638 122.846 121.223 -0.026 0.000 1.990 311 L HA -0.197 4.143 4.340 0.000 0.000 0.213 311 L C 1.995 178.874 176.870 0.014 0.000 1.072 311 L CA 1.714 56.541 54.840 -0.021 0.000 0.755 311 L CB -0.544 41.522 42.059 0.011 0.000 0.889 311 L HN 0.252 nan 8.230 nan 0.000 0.432 312 L N -0.497 120.752 121.223 0.044 0.000 2.083 312 L HA -0.127 4.213 4.340 0.000 0.000 0.209 312 L C 2.534 179.514 176.870 0.184 0.000 1.083 312 L CA 1.160 56.071 54.840 0.120 0.000 0.752 312 L CB -1.341 40.740 42.059 0.038 0.000 0.899 312 L HN 0.519 nan 8.230 nan 0.000 0.433 313 G N -0.132 108.702 108.800 0.057 0.000 2.448 313 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 313 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 313 G C 1.618 176.484 174.900 -0.056 0.000 1.127 313 G CA 0.191 45.290 45.100 -0.000 0.000 0.766 313 G HN 0.290 nan 8.290 nan 0.000 0.552 314 R N -0.590 119.818 120.500 -0.153 0.000 2.285 314 R HA -0.023 4.317 4.340 0.000 0.000 0.213 314 R C 0.937 176.993 176.300 -0.407 0.000 1.068 314 R CA 0.673 56.580 56.100 -0.323 0.000 1.004 314 R CB -0.268 29.742 30.300 -0.484 0.000 0.873 314 R HN 0.582 nan 8.270 nan 0.000 0.467 315 Y N -0.751 119.548 120.300 -0.001 0.000 2.531 315 Y HA 0.262 4.812 4.550 0.000 0.000 0.249 315 Y C 1.474 177.350 175.900 -0.039 0.000 1.168 315 Y CA 0.193 58.303 58.100 0.017 0.000 1.226 315 Y CB 1.079 39.571 38.460 0.053 0.000 1.177 315 Y HN 0.233 nan 8.280 nan 0.000 0.527 316 G N -0.650 108.198 108.800 0.079 0.000 2.175 316 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 316 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 316 G C -0.292 174.576 174.900 -0.054 0.000 0.982 316 G CA -0.479 44.631 45.100 0.018 0.000 0.641 316 G HN 0.350 nan 8.290 nan 0.000 0.527 317 Y N 1.067 121.432 120.300 0.107 0.000 2.594 317 Y HA 0.493 5.043 4.550 0.000 0.000 0.344 317 Y C 1.788 177.695 175.900 0.012 0.000 1.185 317 Y CA 0.268 58.442 58.100 0.122 0.000 1.565 317 Y CB 0.531 39.040 38.460 0.081 0.000 1.415 317 Y HN 0.281 nan 8.280 nan 0.000 0.488 318 A N 1.986 124.789 122.820 -0.029 0.000 2.066 318 A HA -0.056 4.264 4.320 0.000 0.000 0.218 318 A C 0.222 177.332 177.584 -0.789 0.000 1.157 318 A CA 0.915 52.607 52.037 -0.575 0.000 0.670 318 A CB -0.331 17.982 19.000 -1.145 0.000 0.804 318 A HN 0.755 nan 8.150 nan 0.000 0.453 319 Y N -0.191 120.167 120.300 0.097 0.000 2.501 319 Y HA 0.301 4.851 4.550 0.000 0.000 0.331 319 Y C -2.620 173.350 175.900 0.117 0.000 0.950 319 Y CA -2.252 55.892 58.100 0.072 0.000 1.120 319 Y CB 0.511 39.003 38.460 0.052 0.000 1.154 319 Y HN 0.165 nan 8.280 nan 0.000 0.630 320 P HA 0.396 nan 4.420 nan 0.000 0.281 320 P C -0.372 176.990 177.300 0.104 0.000 1.249 320 P CA -0.528 62.657 63.100 0.143 0.000 0.810 320 P CB 1.260 33.017 31.700 0.095 0.000 1.008 321 R N 0.285 120.832 120.500 0.079 0.000 2.664 321 R HA 0.725 5.065 4.340 0.000 0.000 0.286 321 R C -1.141 175.179 176.300 0.032 0.000 0.967 321 R CA -1.049 55.085 56.100 0.056 0.000 0.933 321 R CB 1.752 32.084 30.300 0.054 0.000 1.146 321 R HN 0.197 nan 8.270 nan 0.000 0.468 322 V N 2.899 122.829 119.914 0.026 0.000 2.577 322 V HA 0.206 4.326 4.120 0.000 0.000 0.294 322 V C -0.843 175.261 176.094 0.016 0.000 1.052 322 V CA -0.814 61.495 62.300 0.016 0.000 0.891 322 V CB 1.604 33.434 31.823 0.011 0.000 1.017 322 V HN 0.736 nan 8.190 nan 0.000 0.436 323 Q N 2.556 122.366 119.800 0.016 0.000 2.306 323 Q HA 0.875 5.215 4.340 0.000 0.000 0.265 323 Q C -0.233 175.778 176.000 0.017 0.000 1.022 323 Q CA -0.608 55.204 55.803 0.016 0.000 0.853 323 Q CB 2.689 31.437 28.738 0.016 0.000 1.327 323 Q HN 0.865 nan 8.270 nan 0.000 0.449 327 E N 2.035 122.224 120.200 -0.018 0.000 2.183 327 E HA 0.393 4.743 4.350 0.000 0.000 0.250 327 E C -0.157 176.429 176.600 -0.024 0.000 0.901 327 E CA -0.508 55.880 56.400 -0.021 0.000 0.741 327 E CB 1.313 31.014 29.700 0.002 0.000 1.182 327 E HN 0.356 nan 8.360 nan 0.000 0.425 328 I N 2.698 123.233 120.570 -0.059 0.000 2.648 328 I HA -0.042 4.128 4.170 0.000 0.000 0.284 328 I C 0.309 176.446 176.117 0.032 0.000 1.153 328 I CA 0.225 61.505 61.300 -0.033 0.000 1.426 328 I CB 0.406 38.344 38.000 -0.103 0.000 1.381 328 I HN 0.403 nan 8.210 nan 0.000 0.571 329 N N 5.385 124.138 118.700 0.090 0.000 2.569 329 N HA 0.102 4.842 4.740 0.000 0.000 0.254 329 N C 0.139 175.707 175.510 0.096 0.000 1.004 329 N CA -0.341 52.751 53.050 0.071 0.000 0.904 329 N CB 1.083 39.601 38.487 0.051 0.000 1.165 329 N HN 0.470 nan 8.380 nan 0.000 0.513 330 D N 2.918 123.370 120.400 0.086 0.000 2.144 330 D HA 0.032 4.672 4.640 0.000 0.000 0.200 330 D C 1.698 178.006 176.300 0.013 0.000 0.978 330 D CA 1.285 55.334 54.000 0.082 0.000 0.833 330 D CB 0.298 41.142 40.800 0.075 0.000 0.961 330 D HN 0.629 nan 8.370 nan 0.000 0.470 331 A N 0.614 123.440 122.820 0.009 0.000 1.884 331 A HA -0.224 4.096 4.320 0.000 0.000 0.219 331 A C 1.901 179.469 177.584 -0.027 0.000 1.197 331 A CA 2.069 54.101 52.037 -0.008 0.000 0.637 331 A CB -0.598 18.401 19.000 -0.002 0.000 0.827 331 A HN 0.219 nan 8.150 nan 0.000 0.450 332 D N -1.019 119.367 120.400 -0.024 0.000 2.349 332 D HA 0.026 4.666 4.640 0.000 0.000 0.215 332 D C -0.191 176.049 176.300 -0.100 0.000 1.016 332 D CA 0.320 54.295 54.000 -0.042 0.000 0.870 332 D CB 0.098 40.889 40.800 -0.015 0.000 0.917 332 D HN 0.099 nan 8.370 nan 0.000 0.524 333 K N 1.195 121.502 120.400 -0.155 0.000 3.278 333 K HA -0.144 4.176 4.320 0.000 0.000 0.270 333 K C -0.067 176.350 176.600 -0.305 0.000 0.955 333 K CA 0.563 56.587 56.287 -0.438 0.000 0.723 333 K CB -2.593 29.601 32.500 -0.509 0.000 1.382 333 K HN 0.393 nan 8.250 nan 0.000 0.461 334 T N -4.253 110.299 114.554 -0.002 0.000 2.901 334 T HA 0.744 5.094 4.350 0.000 0.000 0.293 334 T C -0.397 174.445 174.700 0.237 0.000 1.084 334 T CA -0.874 61.300 62.100 0.123 0.000 1.008 334 T CB 2.893 71.798 68.868 0.062 0.000 1.170 334 T HN 0.001 nan 8.240 nan 0.000 0.509 335 V N 0.715 120.746 119.914 0.195 0.000 2.656 335 V HA 0.684 4.804 4.120 0.000 0.000 0.307 335 V C -0.787 175.374 176.094 0.111 0.000 1.051 335 V CA -0.905 61.464 62.300 0.114 0.000 0.893 335 V CB 1.754 33.591 31.823 0.023 0.000 0.999 335 V HN 1.051 nan 8.190 nan 0.000 0.426 336 K N 5.921 126.365 120.400 0.074 0.000 2.182 336 K HA 0.582 4.902 4.320 0.000 0.000 0.262 336 K C -1.236 175.410 176.600 0.076 0.000 0.957 336 K CA -0.697 55.632 56.287 0.070 0.000 0.842 336 K CB 1.425 33.952 32.500 0.045 0.000 1.099 336 K HN 0.694 nan 8.250 nan 0.000 0.438 337 L N 4.532 125.804 121.223 0.083 0.000 2.261 337 L HA 0.320 4.660 4.340 0.000 0.000 0.289 337 L C 0.057 176.956 176.870 0.048 0.000 1.059 337 L CA -0.727 54.162 54.840 0.080 0.000 0.816 337 L CB 0.926 43.033 42.059 0.080 0.000 1.191 337 L HN 0.488 nan 8.230 nan 0.000 0.431 338 R N 3.139 123.664 120.500 0.041 0.000 2.221 338 R HA 0.499 4.839 4.340 0.000 0.000 0.327 338 R C -1.302 175.013 176.300 0.025 0.000 1.033 338 R CA -0.210 55.906 56.100 0.026 0.000 0.887 338 R CB 0.925 31.238 30.300 0.020 0.000 1.057 338 R HN 0.342 nan 8.270 nan 0.000 0.455 339 V N 5.639 125.563 119.914 0.018 0.000 2.531 339 V HA 0.393 4.513 4.120 0.000 0.000 0.301 339 V C -0.539 175.560 176.094 0.008 0.000 1.034 339 V CA -1.011 61.297 62.300 0.015 0.000 0.865 339 V CB 1.820 33.651 31.823 0.013 0.000 0.995 339 V HN 0.809 nan 8.190 nan 0.000 0.424 340 N N 3.581 122.285 118.700 0.008 0.000 2.408 340 N HA 0.527 5.267 4.740 0.000 0.000 0.280 340 N C -1.484 174.028 175.510 0.003 0.000 1.002 340 N CA -0.207 52.845 53.050 0.005 0.000 0.907 340 N CB 2.133 40.624 38.487 0.007 0.000 1.161 340 N HN 0.409 nan 8.380 nan 0.000 0.488 341 V N 3.244 123.156 119.914 -0.004 0.000 2.417 341 V HA 0.296 4.416 4.120 0.000 0.000 0.291 341 V C -0.312 175.774 176.094 -0.013 0.000 1.024 341 V CA -0.760 61.535 62.300 -0.009 0.000 0.861 341 V CB 1.534 33.344 31.823 -0.021 0.000 0.985 341 V HN 0.628 nan 8.190 nan 0.000 0.436 342 D N 3.490 123.890 120.400 -0.001 0.000 2.462 342 D HA 0.477 5.117 4.640 0.000 0.000 0.245 342 D C 0.733 177.040 176.300 0.011 0.000 1.122 342 D CA -0.144 53.858 54.000 0.004 0.000 0.864 342 D CB 2.318 43.134 40.800 0.026 0.000 1.098 342 D HN 0.555 nan 8.370 nan 0.000 0.541 343 A N 2.957 125.748 122.820 -0.048 0.000 1.933 343 A HA 0.238 4.558 4.320 0.000 0.000 0.218 343 A C 1.359 179.027 177.584 0.139 0.000 1.175 343 A CA 1.697 53.671 52.037 -0.105 0.000 0.628 343 A CB -0.681 18.016 19.000 -0.505 0.000 0.814 343 A HN 0.901 nan 8.150 nan 0.000 0.444 344 G N -0.891 108.004 108.800 0.158 0.000 2.584 344 G HA2 -0.205 3.755 3.960 0.000 0.000 0.229 344 G HA3 -0.205 3.755 3.960 0.000 0.000 0.229 344 G C -0.373 174.714 174.900 0.311 0.000 1.320 344 G CA -0.146 45.097 45.100 0.239 0.000 0.891 344 G HN 0.578 nan 8.290 nan 0.000 0.573 345 N N 0.788 119.638 118.700 0.250 0.000 2.518 345 N HA 0.297 5.037 4.740 0.000 0.000 0.266 345 N C 0.542 175.992 175.510 -0.101 0.000 1.196 345 N CA -0.046 53.001 53.050 -0.005 0.000 0.947 345 N CB 1.041 39.331 38.487 -0.328 0.000 1.098 345 N HN 0.623 nan 8.380 nan 0.000 0.450 346 R N 2.075 122.363 120.500 -0.353 0.000 2.297 346 R HA 0.298 4.638 4.340 0.000 0.000 0.308 346 R C -0.946 175.223 176.300 -0.219 0.000 1.029 346 R CA -0.302 55.417 56.100 -0.636 0.000 0.929 346 R CB 0.425 30.074 30.300 -1.085 0.000 1.046 346 R HN 0.367 nan 8.270 nan 0.000 0.461 347 F N 4.263 124.245 119.950 0.053 0.000 2.450 347 F HA 0.329 4.856 4.527 0.000 0.000 0.332 347 F C -0.154 175.909 175.800 0.439 0.000 1.093 347 F CA -0.717 57.410 58.000 0.211 0.000 1.003 347 F CB 1.188 40.214 39.000 0.043 0.000 1.151 347 F HN 0.447 nan 8.300 nan 0.000 0.474 348 Y N -0.289 120.218 120.300 0.344 0.000 2.528 348 Y HA 0.781 5.331 4.550 0.000 0.000 0.335 348 Y C -0.990 174.961 175.900 0.086 0.000 1.093 348 Y CA -1.769 56.392 58.100 0.101 0.000 1.134 348 Y CB 0.425 38.672 38.460 -0.354 0.000 1.253 348 Y HN 0.245 nan 8.280 nan 0.000 0.478 349 V N 4.778 124.784 119.914 0.154 0.000 2.455 349 V HA 0.217 4.337 4.120 0.000 0.000 0.273 349 V C 1.100 177.225 176.094 0.050 0.000 1.045 349 V CA -0.471 61.860 62.300 0.052 0.000 0.976 349 V CB 0.810 32.673 31.823 0.067 0.000 0.993 349 V HN 1.002 nan 8.190 nan 0.000 0.475 350 R N 4.482 124.959 120.500 -0.038 0.000 2.048 350 R HA 0.156 4.496 4.340 0.000 0.000 0.224 350 R C 0.363 176.668 176.300 0.008 0.000 1.163 350 R CA 0.855 56.952 56.100 -0.006 0.000 0.956 350 R CB 0.275 30.542 30.300 -0.054 0.000 0.849 350 R HN 0.588 nan 8.270 nan 0.000 0.435 351 K N 0.490 120.880 120.400 -0.017 0.000 2.316 351 K HA 0.459 4.779 4.320 0.000 0.000 0.251 351 K C -0.917 175.651 176.600 -0.053 0.000 0.934 351 K CA -0.552 55.720 56.287 -0.025 0.000 0.802 351 K CB 2.596 35.077 32.500 -0.031 0.000 1.171 351 K HN 0.098 nan 8.250 nan 0.000 0.426 352 I N 2.637 123.160 120.570 -0.077 0.000 2.336 352 I HA 0.378 4.548 4.170 0.000 0.000 0.292 352 I C -0.295 175.608 176.117 -0.356 0.000 0.991 352 I CA -0.759 60.437 61.300 -0.173 0.000 1.227 352 I CB 1.535 39.448 38.000 -0.144 0.000 1.366 352 I HN 0.377 nan 8.210 nan 0.000 0.466 353 R N 5.174 125.392 120.500 -0.470 0.000 2.750 353 R HA 0.669 5.009 4.340 0.000 0.000 0.281 353 R C -1.739 174.187 176.300 -0.623 0.000 0.972 353 R CA -0.495 55.349 56.100 -0.426 0.000 0.912 353 R CB 1.434 31.633 30.300 -0.170 0.000 1.187 353 R HN 0.272 nan 8.270 nan 0.000 0.464 354 F N 0.995 120.973 119.950 0.046 0.000 2.546 354 F HA 0.582 5.109 4.527 0.000 0.000 0.320 354 F C 0.032 175.845 175.800 0.020 0.000 1.076 354 F CA -0.546 57.475 58.000 0.036 0.000 0.928 354 F CB 2.219 41.222 39.000 0.004 0.000 1.189 354 F HN 0.301 nan 8.300 nan 0.000 0.465 355 E N -0.226 120.089 120.200 0.191 0.000 2.390 355 E HA 0.518 4.868 4.350 0.000 0.000 0.277 355 E C 0.055 176.702 176.600 0.078 0.000 0.939 355 E CA -0.519 55.942 56.400 0.103 0.000 0.769 355 E CB 2.231 31.965 29.700 0.056 0.000 1.251 355 E HN 0.792 nan 8.360 nan 0.000 0.450 356 G N 2.192 111.031 108.800 0.065 0.000 2.195 356 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 356 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 356 G C 0.222 175.174 174.900 0.088 0.000 0.984 356 G CA 0.324 45.462 45.100 0.063 0.000 0.633 356 G HN 0.472 nan 8.290 nan 0.000 0.525 357 N N 1.405 120.159 118.700 0.090 0.000 2.819 357 N HA 0.357 5.097 4.740 0.000 0.000 0.284 357 N C 0.780 176.341 175.510 0.085 0.000 1.196 357 N CA 0.307 53.422 53.050 0.108 0.000 1.114 357 N CB 0.135 38.677 38.487 0.092 0.000 1.437 357 N HN 0.244 nan 8.380 nan 0.000 0.518 358 D N 0.133 120.584 120.400 0.084 0.000 2.327 358 D HA 0.034 4.674 4.640 0.000 0.000 0.205 358 D C 0.862 177.171 176.300 0.016 0.000 0.989 358 D CA 0.830 54.857 54.000 0.045 0.000 0.873 358 D CB 0.459 41.284 40.800 0.042 0.000 0.955 358 D HN 0.414 nan 8.370 nan 0.000 0.515 359 T N -0.636 113.921 114.554 0.005 0.000 3.042 359 T HA 0.134 4.484 4.350 0.000 0.000 0.245 359 T C 0.867 175.520 174.700 -0.078 0.000 1.029 359 T CA 0.119 62.184 62.100 -0.058 0.000 1.120 359 T CB 0.505 69.300 68.868 -0.122 0.000 0.917 359 T HN -0.109 nan 8.240 nan 0.000 0.467 360 S N 1.822 117.490 115.700 -0.054 0.000 2.489 360 S HA 0.388 4.858 4.470 0.000 0.000 0.291 360 S C -0.145 174.438 174.600 -0.029 0.000 1.151 360 S CA -0.855 57.307 58.200 -0.064 0.000 1.082 360 S CB 1.261 64.437 63.200 -0.039 0.000 1.019 360 S HN 0.179 nan 8.310 nan 0.000 0.492 361 K N 2.073 122.449 120.400 -0.039 0.000 2.485 361 K HA -0.009 4.311 4.320 0.000 0.000 0.277 361 K C 0.352 176.911 176.600 -0.069 0.000 0.990 361 K CA -0.092 56.175 56.287 -0.034 0.000 0.994 361 K CB 0.318 32.800 32.500 -0.030 0.000 0.906 361 K HN 0.546 nan 8.250 nan 0.000 0.488 362 D N 2.125 122.484 120.400 -0.069 0.000 2.220 362 D HA -0.226 4.414 4.640 0.000 0.000 0.198 362 D C 1.695 177.842 176.300 -0.255 0.000 1.001 362 D CA 1.694 55.586 54.000 -0.179 0.000 0.875 362 D CB -0.106 40.718 40.800 0.040 0.000 0.921 362 D HN 0.675 nan 8.370 nan 0.000 0.454 363 A N 0.498 123.255 122.820 -0.106 0.000 1.927 363 A HA -0.235 4.085 4.320 0.000 0.000 0.220 363 A C 2.531 180.055 177.584 -0.100 0.000 1.185 363 A CA 1.816 53.807 52.037 -0.077 0.000 0.639 363 A CB -0.854 18.127 19.000 -0.032 0.000 0.820 363 A HN 0.208 nan 8.150 nan 0.000 0.451 364 V N 0.051 119.913 119.914 -0.087 0.000 2.490 364 V HA -0.234 3.886 4.120 0.000 0.000 0.250 364 V C 2.425 178.475 176.094 -0.073 0.000 1.061 364 V CA 1.847 64.135 62.300 -0.021 0.000 1.064 364 V CB -0.678 31.184 31.823 0.065 0.000 0.670 364 V HN 0.562 nan 8.190 nan 0.000 0.461 365 L N -0.648 120.398 121.223 -0.296 0.000 2.145 365 L HA 0.017 4.358 4.340 0.000 0.000 0.201 365 L C 2.638 179.241 176.870 -0.444 0.000 1.075 365 L CA 1.215 55.762 54.840 -0.489 0.000 0.773 365 L CB -0.754 40.650 42.059 -1.092 0.000 0.936 365 L HN 0.205 nan 8.230 nan 0.000 0.451 366 R N 1.118 121.346 120.500 -0.453 0.000 2.091 366 R HA -0.218 4.122 4.340 0.000 0.000 0.238 366 R C 2.453 178.743 176.300 -0.016 0.000 1.136 366 R CA 1.651 57.738 56.100 -0.020 0.000 0.959 366 R CB -0.214 30.131 30.300 0.076 0.000 0.856 366 R HN 0.170 nan 8.270 nan 0.000 0.437 367 R N 0.329 120.797 120.500 -0.052 0.000 2.170 367 R HA -0.104 4.236 4.340 0.000 0.000 0.242 367 R C 0.011 176.296 176.300 -0.024 0.000 1.145 367 R CA 1.151 57.236 56.100 -0.026 0.000 0.984 367 R CB 0.084 30.369 30.300 -0.025 0.000 0.869 367 R HN 0.234 nan 8.270 nan 0.000 0.455 374 G N 0.819 109.664 108.800 0.074 0.000 2.184 374 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 374 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 374 G C 0.236 175.069 174.900 -0.112 0.000 0.975 374 G CA 0.298 45.407 45.100 0.015 0.000 0.642 374 G HN 0.771 nan 8.290 nan 0.000 0.536 375 A N -0.826 121.975 122.820 -0.031 0.000 2.281 375 A HA 0.687 5.007 4.320 0.000 0.000 0.329 375 A C 0.186 177.778 177.584 0.013 0.000 1.122 375 A CA -0.594 51.402 52.037 -0.068 0.000 0.850 375 A CB 0.599 19.616 19.000 0.029 0.000 1.207 375 A HN 0.645 nan 8.150 nan 0.000 0.495 376 W N 0.385 121.748 121.300 0.105 0.000 2.231 376 W HA 0.302 4.962 4.660 -0.000 0.000 0.341 376 W C 0.500 177.077 176.519 0.096 0.000 1.298 376 W CA -0.037 57.381 57.345 0.121 0.000 1.266 376 W CB 0.396 29.904 29.460 0.080 0.000 1.172 376 W HN 0.552 nan 8.180 nan 0.000 0.568 377 L N 4.214 125.681 121.223 0.406 0.000 2.416 377 L HA 0.519 4.859 4.340 0.000 0.000 0.272 377 L C 0.345 177.300 176.870 0.142 0.000 1.161 377 L CA 0.273 55.237 54.840 0.208 0.000 0.845 377 L CB 0.223 42.374 42.059 0.152 0.000 1.119 377 L HN 0.399 nan 8.230 nan 0.000 0.464 378 G N 2.393 111.239 108.800 0.076 0.000 2.805 378 G HA2 0.384 4.344 3.960 0.000 0.000 0.283 378 G HA3 0.384 4.344 3.960 0.000 0.000 0.283 378 G C 0.513 175.402 174.900 -0.019 0.000 1.508 378 G CA 0.186 45.295 45.100 0.016 0.000 1.042 378 G HN 0.888 nan 8.290 nan 0.000 0.543 379 S N 1.767 117.433 115.700 -0.058 0.000 2.383 379 S HA -0.214 4.256 4.470 0.000 0.000 0.229 379 S C 1.610 176.179 174.600 -0.052 0.000 1.030 379 S CA 1.876 60.035 58.200 -0.067 0.000 1.002 379 S CB -0.122 63.026 63.200 -0.088 0.000 0.829 379 S HN 0.497 nan 8.310 nan 0.000 0.467 380 D N 1.330 121.693 120.400 -0.061 0.000 2.178 380 D HA 0.012 4.652 4.640 0.000 0.000 0.202 380 D C 1.803 178.099 176.300 -0.006 0.000 0.974 380 D CA 0.920 54.895 54.000 -0.042 0.000 0.841 380 D CB -0.310 40.453 40.800 -0.062 0.000 0.953 380 D HN 0.471 nan 8.370 nan 0.000 0.478 381 L N -0.538 120.689 121.223 0.007 0.000 2.056 381 L HA -0.104 4.237 4.340 0.000 0.000 0.207 381 L C 2.517 179.435 176.870 0.080 0.000 1.078 381 L CA 0.482 55.347 54.840 0.042 0.000 0.749 381 L CB -0.369 41.720 42.059 0.051 0.000 0.901 381 L HN -0.005 nan 8.230 nan 0.000 0.433 382 V N -0.097 119.858 119.914 0.068 0.000 2.490 382 V HA -0.284 3.836 4.120 0.000 0.000 0.250 382 V C 2.026 178.187 176.094 0.111 0.000 1.061 382 V CA 1.802 64.165 62.300 0.107 0.000 1.064 382 V CB -0.533 31.276 31.823 -0.024 0.000 0.670 382 V HN 0.443 nan 8.190 nan 0.000 0.461 383 D N -0.564 119.864 120.400 0.047 0.000 2.123 383 D HA -0.128 4.512 4.640 0.000 0.000 0.200 383 D C 2.320 178.662 176.300 0.070 0.000 0.976 383 D CA 0.955 54.978 54.000 0.039 0.000 0.831 383 D CB -0.238 40.562 40.800 0.002 0.000 0.974 383 D HN 0.476 nan 8.370 nan 0.000 0.469 384 Q N 0.300 120.137 119.800 0.061 0.000 2.096 384 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 384 Q C 2.254 178.301 176.000 0.078 0.000 0.982 384 Q CA 1.453 57.289 55.803 0.055 0.000 0.850 384 Q CB -0.344 28.417 28.738 0.039 0.000 0.901 384 Q HN 0.295 nan 8.270 nan 0.000 0.422 385 G N 1.338 110.211 108.800 0.123 0.000 2.440 385 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 385 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 385 G C 1.326 176.325 174.900 0.165 0.000 1.154 385 G CA 1.003 46.172 45.100 0.114 0.000 0.767 385 G HN 0.231 nan 8.290 nan 0.000 0.552 386 K N 0.438 121.009 120.400 0.286 0.000 2.057 386 K HA -0.115 4.205 4.320 0.000 0.000 0.207 386 K C 2.445 179.118 176.600 0.122 0.000 1.049 386 K CA 1.612 58.041 56.287 0.236 0.000 0.931 386 K CB -0.137 32.456 32.500 0.155 0.000 0.714 386 K HN 0.436 nan 8.250 nan 0.000 0.440 387 E N -0.180 120.071 120.200 0.084 0.000 2.107 387 E HA -0.119 4.231 4.350 0.000 0.000 0.191 387 E C 2.136 178.760 176.600 0.040 0.000 0.982 387 E CA 0.739 57.171 56.400 0.052 0.000 0.809 387 E CB 0.066 29.786 29.700 0.034 0.000 0.756 387 E HN 0.246 nan 8.360 nan 0.000 0.459 388 R N 0.558 121.079 120.500 0.035 0.000 2.096 388 R HA -0.089 4.251 4.340 0.000 0.000 0.235 388 R C 2.414 178.724 176.300 0.016 0.000 1.127 388 R CA 0.875 56.982 56.100 0.010 0.000 0.968 388 R CB -0.326 29.976 30.300 0.003 0.000 0.861 388 R HN 0.185 nan 8.270 nan 0.000 0.440 389 L N 0.786 122.044 121.223 0.059 0.000 1.976 389 L HA -0.206 4.134 4.340 0.000 0.000 0.209 389 L C 2.014 179.004 176.870 0.201 0.000 1.071 389 L CA 1.185 56.108 54.840 0.138 0.000 0.746 389 L CB -0.634 41.482 42.059 0.095 0.000 0.890 389 L HN 0.183 nan 8.230 nan 0.000 0.432 390 N N 0.279 119.072 118.700 0.154 0.000 2.184 390 N HA -0.251 4.489 4.740 0.000 0.000 0.190 390 N C 1.790 177.324 175.510 0.040 0.000 1.011 390 N CA 1.335 54.463 53.050 0.131 0.000 0.867 390 N CB -0.352 38.185 38.487 0.084 0.000 0.993 390 N HN 0.335 nan 8.380 nan 0.000 0.433 391 R N 1.186 121.681 120.500 -0.009 0.000 2.310 391 R HA 0.090 4.430 4.340 0.000 0.000 0.202 391 R C 1.318 177.530 176.300 -0.146 0.000 0.933 391 R CA 0.197 56.262 56.100 -0.059 0.000 1.054 391 R CB 0.007 30.284 30.300 -0.039 0.000 0.985 391 R HN 0.267 nan 8.270 nan 0.000 0.489 392 L N -3.526 117.540 121.223 -0.263 0.000 2.667 392 L HA 0.535 4.875 4.340 0.000 0.000 0.232 392 L C 0.723 177.167 176.870 -0.709 0.000 1.138 392 L CA 0.573 55.100 54.840 -0.520 0.000 0.921 392 L CB 0.474 42.110 42.059 -0.705 0.000 1.180 392 L HN 0.307 nan 8.230 nan 0.000 0.487 393 G N 0.715 109.278 108.800 -0.396 0.000 2.284 393 G HA2 -0.365 3.595 3.960 0.000 0.000 0.247 393 G HA3 -0.365 3.595 3.960 0.000 0.000 0.247 393 G C 0.507 175.308 174.900 -0.166 0.000 1.012 393 G CA 0.594 45.562 45.100 -0.220 0.000 0.618 393 G HN 0.315 nan 8.290 nan 0.000 0.521 394 F N 0.627 120.277 119.950 -0.500 0.000 2.307 394 F HA 0.289 4.816 4.527 0.000 0.000 0.301 394 F C 1.376 176.729 175.800 -0.746 0.000 1.076 394 F CA 0.015 57.530 58.000 -0.809 0.000 1.383 394 F CB -0.794 37.361 39.000 -1.409 0.000 1.055 394 F HN 0.225 nan 8.300 nan 0.000 0.526 395 F N -0.710 119.334 119.950 0.156 0.000 2.508 395 F HA 0.353 4.880 4.527 0.000 0.000 0.325 395 F C 1.249 177.089 175.800 0.066 0.000 1.090 395 F CA -0.972 57.092 58.000 0.106 0.000 0.945 395 F CB 1.245 40.303 39.000 0.098 0.000 1.156 395 F HN -0.270 nan 8.300 nan 0.000 0.463 396 E N 0.115 120.459 120.200 0.240 0.000 2.122 396 E HA 0.003 4.353 4.350 0.000 0.000 0.190 396 E C 0.340 177.018 176.600 0.130 0.000 0.977 396 E CA 1.036 57.520 56.400 0.141 0.000 0.820 396 E CB 0.338 30.101 29.700 0.105 0.000 0.770 396 E HN 0.686 nan 8.360 nan 0.000 0.462 397 T N -2.344 112.298 114.554 0.147 0.000 2.883 397 T HA 0.585 4.935 4.350 0.000 0.000 0.301 397 T C -0.843 173.904 174.700 0.077 0.000 1.158 397 T CA -0.954 61.203 62.100 0.095 0.000 1.007 397 T CB 2.195 71.098 68.868 0.058 0.000 1.186 397 T HN -0.172 nan 8.240 nan 0.000 0.499 398 V N 1.995 121.936 119.914 0.044 0.000 2.612 398 V HA 0.580 4.700 4.120 0.000 0.000 0.301 398 V C -1.341 174.754 176.094 0.001 0.000 1.059 398 V CA -0.706 61.599 62.300 0.009 0.000 0.886 398 V CB 1.823 33.670 31.823 0.039 0.000 1.007 398 V HN 1.031 nan 8.190 nan 0.000 0.426 399 D N 2.040 122.423 120.400 -0.029 0.000 2.527 399 D HA 0.708 5.349 4.640 0.000 0.000 0.233 399 D C -0.340 175.863 176.300 -0.162 0.000 1.063 399 D CA -0.108 53.849 54.000 -0.072 0.000 0.880 399 D CB 2.831 43.598 40.800 -0.054 0.000 1.457 399 D HN 0.698 nan 8.370 nan 0.000 0.475 400 T N -1.621 112.794 114.554 -0.232 0.000 2.887 400 T HA 0.643 4.993 4.350 0.000 0.000 0.288 400 T C -0.900 173.651 174.700 -0.249 0.000 1.021 400 T CA -0.828 61.041 62.100 -0.385 0.000 1.000 400 T CB 2.288 70.823 68.868 -0.555 0.000 1.034 400 T HN 0.141 nan 8.240 nan 0.000 0.467 401 D N 0.700 120.956 120.400 -0.241 0.000 2.787 401 D HA 0.446 5.086 4.640 0.000 0.000 0.246 401 D C -1.049 175.157 176.300 -0.157 0.000 1.150 401 D CA -0.254 53.652 54.000 -0.156 0.000 0.864 401 D CB 2.161 42.895 40.800 -0.110 0.000 1.481 401 D HN 0.570 nan 8.370 nan 0.000 0.509 402 T N 3.782 118.259 114.554 -0.128 0.000 2.770 402 T HA 0.354 4.704 4.350 0.000 0.000 0.297 402 T C -0.490 174.177 174.700 -0.056 0.000 0.997 402 T CA -0.594 61.431 62.100 -0.125 0.000 0.949 402 T CB 0.821 69.576 68.868 -0.188 0.000 0.941 402 T HN 0.247 nan 8.240 nan 0.000 0.457 403 Q N 2.566 122.331 119.800 -0.059 0.000 2.333 403 Q HA 0.406 4.746 4.340 0.000 0.000 0.265 403 Q C -0.044 175.933 176.000 -0.038 0.000 0.989 403 Q CA -0.788 54.993 55.803 -0.037 0.000 0.842 403 Q CB 2.132 30.842 28.738 -0.047 0.000 1.262 403 Q HN 0.419 nan 8.270 nan 0.000 0.451 404 R N 1.196 121.675 120.500 -0.035 0.000 2.623 404 R HA 0.128 4.468 4.340 0.000 0.000 0.271 404 R C -0.566 175.732 176.300 -0.003 0.000 1.043 404 R CA -0.045 56.047 56.100 -0.014 0.000 1.083 404 R CB 0.607 30.883 30.300 -0.040 0.000 0.974 404 R HN 0.381 nan 8.270 nan 0.000 0.436 405 V N 7.190 127.117 119.914 0.022 0.000 2.408 405 V HA 0.160 4.280 4.120 0.000 0.000 0.267 405 V C -1.959 174.143 176.094 0.013 0.000 1.047 405 V CA -1.847 60.456 62.300 0.004 0.000 0.937 405 V CB 1.142 32.959 31.823 -0.010 0.000 0.999 405 V HN 0.738 nan 8.190 nan 0.000 0.472 406 P HA 0.158 nan 4.420 nan 0.000 0.264 406 P C 1.068 178.372 177.300 0.008 0.000 1.183 406 P CA 1.445 64.546 63.100 0.002 0.000 0.763 406 P CB 0.565 32.261 31.700 -0.005 0.000 0.807 407 G N 1.632 110.438 108.800 0.011 0.000 2.205 407 G HA2 -0.257 3.704 3.960 0.000 0.000 0.261 407 G HA3 -0.257 3.704 3.960 0.000 0.000 0.261 407 G C 0.453 175.365 174.900 0.019 0.000 0.980 407 G CA 0.306 45.414 45.100 0.013 0.000 0.632 407 G HN 0.736 nan 8.290 nan 0.000 0.533 408 S N 1.224 116.940 115.700 0.027 0.000 2.437 408 S HA 0.647 5.117 4.470 0.000 0.000 0.305 408 S C -0.592 174.044 174.600 0.059 0.000 1.109 408 S CA -0.778 57.439 58.200 0.030 0.000 1.099 408 S CB 1.936 65.143 63.200 0.011 0.000 1.004 408 S HN 0.137 nan 8.310 nan 0.000 0.475 409 P HA 0.134 nan 4.420 nan 0.000 0.235 409 P C -0.099 177.062 177.300 -0.233 0.000 1.177 409 P CA 0.647 63.734 63.100 -0.022 0.000 0.785 409 P CB 0.084 31.764 31.700 -0.033 0.000 0.885 410 D N -2.846 117.427 120.400 -0.210 0.000 2.563 410 D HA 0.066 4.706 4.640 0.000 0.000 0.256 410 D C 0.157 176.310 176.300 -0.245 0.000 1.400 410 D CA -0.059 53.678 54.000 -0.439 0.000 0.800 410 D CB -0.447 40.276 40.800 -0.128 0.000 1.145 410 D HN 0.082 nan 8.370 nan 0.000 0.501 411 Q N 0.698 120.463 119.800 -0.057 0.000 2.337 411 Q HA 0.617 4.958 4.340 0.000 0.000 0.266 411 Q C -0.539 175.512 176.000 0.085 0.000 1.023 411 Q CA -1.122 54.549 55.803 -0.220 0.000 0.829 411 Q CB 3.292 31.843 28.738 -0.312 0.000 1.306 411 Q HN 0.174 nan 8.270 nan 0.000 0.449 412 V N -1.592 118.324 119.914 0.003 0.000 2.960 412 V HA 0.613 4.733 4.120 0.000 0.000 0.315 412 V C -0.946 175.115 176.094 -0.055 0.000 1.087 412 V CA -0.993 61.288 62.300 -0.032 0.000 0.982 412 V CB 2.305 34.063 31.823 -0.107 0.000 1.039 412 V HN 0.577 nan 8.190 nan 0.000 0.437 413 D N 1.510 121.876 120.400 -0.056 0.000 2.163 413 D HA 0.606 5.246 4.640 0.000 0.000 0.248 413 D C -0.557 175.697 176.300 -0.076 0.000 1.035 413 D CA -0.124 53.840 54.000 -0.060 0.000 0.872 413 D CB 2.114 42.880 40.800 -0.057 0.000 1.183 413 D HN 0.557 nan 8.370 nan 0.000 0.445 414 V N 2.104 121.973 119.914 -0.075 0.000 2.350 414 V HA 0.282 4.402 4.120 0.000 0.000 0.276 414 V C 0.195 176.217 176.094 -0.120 0.000 1.028 414 V CA -0.776 61.463 62.300 -0.102 0.000 0.860 414 V CB 1.507 33.305 31.823 -0.042 0.000 0.990 414 V HN 0.238 nan 8.190 nan 0.000 0.453 415 V N 5.659 125.473 119.914 -0.166 0.000 2.370 415 V HA 0.369 4.489 4.120 0.000 0.000 0.283 415 V C -0.771 175.210 176.094 -0.188 0.000 1.023 415 V CA -0.660 61.554 62.300 -0.142 0.000 0.857 415 V CB 1.150 32.910 31.823 -0.105 0.000 0.985 415 V HN 0.729 nan 8.190 nan 0.000 0.443 416 Y N 3.604 123.795 120.300 -0.181 0.000 2.535 416 Y HA 0.500 5.050 4.550 0.000 0.000 0.349 416 Y C 0.812 176.695 175.900 -0.029 0.000 0.992 416 Y CA -0.414 57.645 58.100 -0.069 0.000 1.248 416 Y CB 0.715 39.201 38.460 0.043 0.000 1.124 416 Y HN 0.650 nan 8.280 nan 0.000 0.520 417 K N 2.989 123.403 120.400 0.024 0.000 2.262 417 K HA 0.682 5.002 4.320 0.000 0.000 0.282 417 K C -0.965 175.630 176.600 -0.008 0.000 1.066 417 K CA -0.492 55.802 56.287 0.011 0.000 0.901 417 K CB 1.114 33.603 32.500 -0.018 0.000 1.089 417 K HN 0.518 nan 8.250 nan 0.000 0.476 418 V N 1.370 121.267 119.914 -0.028 0.000 2.715 418 V HA 0.891 5.011 4.120 0.000 0.000 0.310 418 V C -0.241 175.854 176.094 0.001 0.000 1.054 418 V CA -0.544 61.683 62.300 -0.122 0.000 0.928 418 V CB 1.891 33.452 31.823 -0.436 0.000 1.007 418 V HN 1.055 nan 8.190 nan 0.000 0.437 419 K N 3.583 124.030 120.400 0.079 0.000 2.502 419 K HA 0.665 4.985 4.320 0.000 0.000 0.254 419 K C -0.315 176.442 176.600 0.261 0.000 0.947 419 K CA -0.678 55.694 56.287 0.142 0.000 0.834 419 K CB 1.271 33.828 32.500 0.095 0.000 1.112 419 K HN 0.814 nan 8.250 nan 0.000 0.427 420 E N 1.459 121.815 120.200 0.260 0.000 2.371 420 E HA 0.254 4.604 4.350 0.000 0.000 0.257 420 E C 0.016 176.696 176.600 0.133 0.000 1.134 420 E CA -0.714 55.835 56.400 0.249 0.000 0.919 420 E CB 0.956 30.763 29.700 0.178 0.000 1.025 420 E HN 0.502 nan 8.360 nan 0.000 0.438 421 R N 0.000 120.552 120.500 0.087 0.000 2.786 421 R HA 0.000 4.340 4.340 0.000 0.000 0.208 421 R CA 0.000 56.133 56.100 0.056 0.000 0.921 421 R CB 0.000 30.320 30.300 0.034 0.000 0.687 421 R HN 0.000 nan 8.270 nan 0.000 0.535