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 2o6l_1_A DATA FIRST_RESID 285 DATA SEQUENCE AKPLPKEXED FVQSSGENGV VVFSLGSXVS NXTEERANVI ASALAQIPQK DATA SEQUENCE VLWRFDGNKP DTLGLNTRLY KWIPQNDLLG HPKTRAFITH GGANGIYEAI DATA SEQUENCE YHGIPXVGIP LFADQPDNIA HXKARGAAVR VDFNTXSSTD LLNALKRVIN DATA SEQUENCE DPSYKENVXK LS 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 285 A HA 0.000 nan 4.320 nan 0.000 0.244 285 A C 0.000 177.610 177.584 0.044 0.000 1.274 285 A CA 0.000 52.080 52.037 0.072 0.000 0.836 285 A CB 0.000 19.032 19.000 0.054 0.000 0.831 286 K N 1.704 122.128 120.400 0.041 0.000 2.168 286 K HA 0.677 4.997 4.320 0.000 0.000 0.239 286 K C -2.667 173.957 176.600 0.040 0.000 0.999 286 K CA -1.995 54.315 56.287 0.039 0.000 0.900 286 K CB 0.746 33.273 32.500 0.044 0.000 1.111 286 K HN 0.402 nan 8.250 nan 0.000 0.452 287 P HA 0.031 nan 4.420 nan 0.000 0.268 287 P C -0.739 176.595 177.300 0.057 0.000 1.204 287 P CA 0.135 63.263 63.100 0.046 0.000 0.768 287 P CB 0.402 32.126 31.700 0.039 0.000 0.842 288 L N 5.093 126.356 121.223 0.066 0.000 2.439 288 L HA 0.347 4.687 4.340 0.000 0.000 0.261 288 L C -1.489 175.407 176.870 0.043 0.000 1.153 288 L CA -1.959 52.911 54.840 0.049 0.000 0.808 288 L CB -0.106 41.981 42.059 0.047 0.000 1.126 288 L HN 0.305 nan 8.230 nan 0.000 0.460 289 P HA 0.024 nan 4.420 nan 0.000 0.269 289 P C 0.199 177.522 177.300 0.039 0.000 1.209 289 P CA -0.433 62.688 63.100 0.034 0.000 0.776 289 P CB 0.931 32.643 31.700 0.021 0.000 0.876 290 K N 1.896 122.323 120.400 0.044 0.000 2.023 290 K HA -0.210 4.110 4.320 0.000 0.000 0.227 290 K C 0.799 177.434 176.600 0.058 0.000 1.054 290 K CA 1.679 57.995 56.287 0.048 0.000 0.977 290 K CB -0.471 32.054 32.500 0.042 0.000 0.733 290 K HN 0.606 nan 8.250 nan 0.000 0.451 294 D N 0.485 120.940 120.400 0.093 0.000 2.117 294 D HA -0.080 4.560 4.640 0.000 0.000 0.197 294 D C 1.607 177.981 176.300 0.122 0.000 0.987 294 D CA 1.332 55.388 54.000 0.094 0.000 0.829 294 D CB -0.313 40.545 40.800 0.098 0.000 0.961 294 D HN 0.238 nan 8.370 nan 0.000 0.460 295 F N 1.414 121.371 119.950 0.011 0.000 2.102 295 F HA -0.178 4.349 4.527 0.000 0.000 0.298 295 F C 2.172 177.965 175.800 -0.012 0.000 1.105 295 F CA 0.856 58.865 58.000 0.015 0.000 1.239 295 F CB -0.471 38.561 39.000 0.052 0.000 0.991 295 F HN -0.214 nan 8.300 nan 0.000 0.474 296 V N 0.437 120.271 119.914 -0.133 0.000 2.343 296 V HA -0.296 3.824 4.120 0.000 0.000 0.247 296 V C 2.487 178.448 176.094 -0.223 0.000 1.051 296 V CA 1.971 64.094 62.300 -0.294 0.000 1.036 296 V CB -0.742 30.861 31.823 -0.365 0.000 0.654 296 V HN 0.329 nan 8.190 nan 0.000 0.451 297 Q N 0.340 120.080 119.800 -0.099 0.000 2.170 297 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 297 Q C 2.538 178.499 176.000 -0.065 0.000 0.976 297 Q CA 1.820 57.599 55.803 -0.039 0.000 0.858 297 Q CB -0.657 28.090 28.738 0.015 0.000 0.907 297 Q HN 0.825 nan 8.270 nan 0.000 0.433 298 S N 0.092 115.734 115.700 -0.097 0.000 2.507 298 S HA -0.085 4.385 4.470 0.000 0.000 0.235 298 S C 1.877 176.396 174.600 -0.134 0.000 0.988 298 S CA 1.056 59.203 58.200 -0.089 0.000 0.944 298 S CB -0.255 62.913 63.200 -0.053 0.000 0.762 298 S HN 0.362 nan 8.310 nan 0.000 0.526 299 S N 0.626 116.210 115.700 -0.193 0.000 2.522 299 S HA 0.350 4.820 4.470 0.000 0.000 0.227 299 S C 1.711 176.257 174.600 -0.090 0.000 0.986 299 S CA 0.506 58.603 58.200 -0.171 0.000 0.929 299 S CB -1.284 61.790 63.200 -0.209 0.000 0.769 299 S HN 1.232 nan 8.310 nan 0.000 0.529 300 G N 2.664 111.425 108.800 -0.064 0.000 2.685 300 G HA2 -0.373 3.587 3.960 0.000 0.000 0.329 300 G HA3 -0.373 3.587 3.960 0.000 0.000 0.329 300 G C 0.590 175.475 174.900 -0.024 0.000 1.271 300 G CA 0.647 45.727 45.100 -0.033 0.000 1.003 300 G HN 0.448 nan 8.290 nan 0.000 0.549 301 E N 1.690 121.879 120.200 -0.018 0.000 2.482 301 E HA 0.013 4.363 4.350 0.000 0.000 0.196 301 E C 2.212 178.804 176.600 -0.014 0.000 1.047 301 E CA 0.539 56.932 56.400 -0.011 0.000 0.869 301 E CB -0.193 29.503 29.700 -0.007 0.000 0.836 301 E HN 0.505 nan 8.360 nan 0.000 0.520 302 N N 0.464 119.149 118.700 -0.025 0.000 2.368 302 N HA -0.008 4.732 4.740 0.000 0.000 0.176 302 N C 1.185 176.678 175.510 -0.028 0.000 1.021 302 N CA 1.049 54.084 53.050 -0.025 0.000 0.888 302 N CB 0.550 39.017 38.487 -0.034 0.000 0.995 302 N HN 0.171 nan 8.380 nan 0.000 0.437 303 G N 0.504 109.279 108.800 -0.042 0.000 2.725 303 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 303 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 303 G C -0.453 174.404 174.900 -0.070 0.000 1.357 303 G CA -0.197 44.877 45.100 -0.042 0.000 0.866 303 G HN 0.530 nan 8.290 nan 0.000 0.548 304 V N -2.966 116.911 119.914 -0.062 0.000 3.102 304 V HA 0.959 5.079 4.120 0.000 0.000 0.312 304 V C 0.452 176.548 176.094 0.003 0.000 1.135 304 V CA -0.074 62.190 62.300 -0.061 0.000 1.022 304 V CB 1.580 33.332 31.823 -0.119 0.000 1.056 304 V HN 2.436 nan 8.190 nan 0.000 0.436 305 V N 0.140 120.082 119.914 0.046 0.000 2.604 305 V HA 0.884 5.004 4.120 0.000 0.000 0.305 305 V C -0.462 175.730 176.094 0.163 0.000 1.043 305 V CA -0.644 61.714 62.300 0.096 0.000 0.888 305 V CB 1.393 33.270 31.823 0.090 0.000 0.995 305 V HN 0.899 nan 8.190 nan 0.000 0.429 306 V N 5.188 125.230 119.914 0.214 0.000 2.394 306 V HA 0.528 4.648 4.120 0.000 0.000 0.282 306 V C -0.575 175.773 176.094 0.424 0.000 1.031 306 V CA -0.225 62.254 62.300 0.299 0.000 0.881 306 V CB 1.332 33.295 31.823 0.233 0.000 0.982 306 V HN 0.887 nan 8.190 nan 0.000 0.451 307 F N 4.784 124.879 119.950 0.240 0.000 2.507 307 F HA 0.704 5.232 4.527 0.000 0.000 0.328 307 F C -0.070 175.893 175.800 0.273 0.000 1.136 307 F CA -0.182 57.899 58.000 0.135 0.000 0.930 307 F CB 1.665 40.598 39.000 -0.111 0.000 1.166 307 F HN 0.542 nan 8.300 nan 0.000 0.436 308 S N 6.194 122.215 115.700 0.535 0.000 2.603 308 S HA 0.441 4.911 4.470 0.000 0.000 0.274 308 S C -0.889 173.892 174.600 0.301 0.000 1.168 308 S CA -0.851 57.670 58.200 0.535 0.000 0.963 308 S CB 1.443 64.925 63.200 0.471 0.000 1.078 308 S HN 0.744 nan 8.310 nan 0.000 0.477 309 L N 2.578 123.979 121.223 0.297 0.000 2.818 309 L HA 0.549 4.889 4.340 0.000 0.000 0.243 309 L C 1.232 177.811 176.870 -0.484 0.000 1.185 309 L CA 0.269 55.122 54.840 0.021 0.000 0.988 309 L CB -0.441 41.726 42.059 0.180 0.000 1.292 309 L HN 1.233 nan 8.230 nan 0.000 0.519 310 G N -0.276 108.321 108.800 -0.340 0.000 2.685 310 G HA2 -0.190 3.770 3.960 0.000 0.000 0.387 310 G HA3 -0.190 3.770 3.960 0.000 0.000 0.387 310 G C -0.422 174.428 174.900 -0.084 0.000 1.324 310 G CA -0.519 44.354 45.100 -0.379 0.000 0.878 310 G HN 0.082 nan 8.290 nan 0.000 0.527 314 S N 0.443 116.140 115.700 -0.005 0.000 2.660 314 S HA 0.052 4.522 4.470 0.000 0.000 0.223 314 S C 0.600 175.218 174.600 0.031 0.000 0.963 314 S CA 0.728 58.925 58.200 -0.005 0.000 0.932 314 S CB -0.443 62.735 63.200 -0.036 0.000 0.775 314 S HN 0.936 nan 8.310 nan 0.000 0.531 318 E N 0.392 120.661 120.200 0.115 0.000 2.110 318 E HA -0.162 4.188 4.350 0.000 0.000 0.193 318 E C 1.765 178.415 176.600 0.083 0.000 0.988 318 E CA 1.233 57.696 56.400 0.104 0.000 0.804 318 E CB -0.048 29.692 29.700 0.067 0.000 0.745 318 E HN 0.732 nan 8.360 nan 0.000 0.458 319 E N 1.160 121.399 120.200 0.064 0.000 2.077 319 E HA -0.184 4.166 4.350 0.000 0.000 0.193 319 E C 2.005 178.619 176.600 0.024 0.000 0.989 319 E CA 0.777 57.198 56.400 0.035 0.000 0.800 319 E CB 0.152 29.864 29.700 0.021 0.000 0.746 319 E HN 0.033 nan 8.360 nan 0.000 0.452 320 R N 0.089 120.615 120.500 0.042 0.000 2.092 320 R HA 0.005 4.345 4.340 0.000 0.000 0.231 320 R C 2.268 178.621 176.300 0.089 0.000 1.119 320 R CA 1.052 57.147 56.100 -0.008 0.000 0.970 320 R CB -0.877 29.421 30.300 -0.004 0.000 0.864 320 R HN 0.214 nan 8.270 nan 0.000 0.440 321 A N 1.681 124.614 122.820 0.188 0.000 1.933 321 A HA -0.158 4.162 4.320 0.000 0.000 0.218 321 A C 1.853 179.509 177.584 0.120 0.000 1.175 321 A CA 1.417 53.590 52.037 0.226 0.000 0.628 321 A CB -0.356 18.776 19.000 0.220 0.000 0.814 321 A HN 0.258 nan 8.150 nan 0.000 0.444 322 N N 0.005 118.741 118.700 0.060 0.000 2.216 322 N HA -0.086 4.654 4.740 0.000 0.000 0.183 322 N C 1.705 177.216 175.510 0.001 0.000 1.017 322 N CA 1.412 54.475 53.050 0.022 0.000 0.861 322 N CB -0.399 38.095 38.487 0.012 0.000 0.986 322 N HN 0.248 nan 8.380 nan 0.000 0.428 323 V N 1.799 121.706 119.914 -0.012 0.000 2.407 323 V HA -0.153 3.967 4.120 0.000 0.000 0.248 323 V C 2.246 178.307 176.094 -0.055 0.000 1.055 323 V CA 1.123 63.398 62.300 -0.041 0.000 1.049 323 V CB -0.282 31.499 31.823 -0.070 0.000 0.662 323 V HN 0.219 nan 8.190 nan 0.000 0.455 324 I N 0.181 120.718 120.570 -0.056 0.000 2.202 324 I HA -0.194 3.976 4.170 0.000 0.000 0.242 324 I C 2.680 178.670 176.117 -0.211 0.000 1.091 324 I CA 1.409 62.623 61.300 -0.144 0.000 1.368 324 I CB -0.629 37.241 38.000 -0.217 0.000 1.058 324 I HN 0.283 nan 8.210 nan 0.000 0.410 325 A N -0.151 122.610 122.820 -0.097 0.000 1.940 325 A HA -0.259 4.061 4.320 0.000 0.000 0.219 325 A C 2.487 180.045 177.584 -0.044 0.000 1.176 325 A CA 2.294 54.314 52.037 -0.029 0.000 0.631 325 A CB -0.820 18.232 19.000 0.085 0.000 0.814 325 A HN 0.407 nan 8.150 nan 0.000 0.446 326 S N -0.662 115.015 115.700 -0.038 0.000 2.382 326 S HA -0.017 4.453 4.470 0.000 0.000 0.228 326 S C 2.103 176.680 174.600 -0.038 0.000 1.027 326 S CA 1.535 59.717 58.200 -0.031 0.000 0.991 326 S CB -0.409 62.776 63.200 -0.026 0.000 0.823 326 S HN 0.793 nan 8.310 nan 0.000 0.469 327 A N 1.297 124.084 122.820 -0.055 0.000 1.872 327 A HA 0.174 4.494 4.320 0.000 0.000 0.214 327 A C 2.156 179.710 177.584 -0.050 0.000 1.187 327 A CA 1.069 53.076 52.037 -0.050 0.000 0.614 327 A CB -0.741 18.226 19.000 -0.055 0.000 0.826 327 A HN 0.549 nan 8.150 nan 0.000 0.442 328 L N -0.541 120.634 121.223 -0.079 0.000 2.131 328 L HA -0.198 4.142 4.340 0.000 0.000 0.210 328 L C 2.948 179.805 176.870 -0.022 0.000 1.092 328 L CA 0.979 55.780 54.840 -0.065 0.000 0.759 328 L CB -0.503 41.471 42.059 -0.141 0.000 0.903 328 L HN 0.439 nan 8.230 nan 0.000 0.435 329 A N -0.615 122.194 122.820 -0.018 0.000 2.121 329 A HA -0.185 4.135 4.320 0.000 0.000 0.218 329 A C 2.072 179.657 177.584 0.001 0.000 1.154 329 A CA 1.138 53.176 52.037 0.001 0.000 0.679 329 A CB -0.291 18.708 19.000 -0.000 0.000 0.795 329 A HN 0.529 nan 8.150 nan 0.000 0.458 330 Q N -0.341 119.455 119.800 -0.008 0.000 2.360 330 Q HA 0.231 4.571 4.340 0.000 0.000 0.202 330 Q C 0.376 176.373 176.000 -0.005 0.000 0.915 330 Q CA -0.020 55.778 55.803 -0.007 0.000 0.943 330 Q CB -0.105 28.625 28.738 -0.012 0.000 1.064 330 Q HN 0.914 nan 8.270 nan 0.000 0.511 331 I N -2.521 118.047 120.570 -0.003 0.000 2.566 331 I HA 0.321 4.491 4.170 0.000 0.000 0.303 331 I C -1.834 174.283 176.117 -0.000 0.000 0.983 331 I CA -2.583 58.715 61.300 -0.003 0.000 1.235 331 I CB 1.098 39.096 38.000 -0.004 0.000 1.386 331 I HN -0.225 nan 8.210 nan 0.000 0.494 332 P HA -0.039 nan 4.420 nan 0.000 0.225 332 P C 0.253 177.543 177.300 -0.016 0.000 1.156 332 P CA 0.882 63.978 63.100 -0.007 0.000 0.787 332 P CB 0.254 31.949 31.700 -0.008 0.000 0.802 333 Q N 0.618 120.408 119.800 -0.016 0.000 2.492 333 Q HA 0.141 4.481 4.340 0.000 0.000 0.238 333 Q C 0.505 176.483 176.000 -0.036 0.000 1.045 333 Q CA 0.484 56.269 55.803 -0.031 0.000 0.934 333 Q CB 0.252 28.982 28.738 -0.014 0.000 1.276 333 Q HN -0.048 nan 8.270 nan 0.000 0.521 334 K N 0.412 120.753 120.400 -0.099 0.000 2.118 334 K HA 0.478 4.798 4.320 0.000 0.000 0.267 334 K C -0.928 175.685 176.600 0.022 0.000 0.991 334 K CA -0.485 55.723 56.287 -0.131 0.000 0.916 334 K CB 1.291 33.433 32.500 -0.597 0.000 1.041 334 K HN 0.334 nan 8.250 nan 0.000 0.455 335 V N 3.507 123.550 119.914 0.213 0.000 2.540 335 V HA 0.357 4.477 4.120 0.000 0.000 0.302 335 V C -0.604 175.749 176.094 0.432 0.000 1.035 335 V CA -1.010 61.444 62.300 0.257 0.000 0.873 335 V CB 1.603 33.537 31.823 0.184 0.000 0.992 335 V HN 0.475 nan 8.190 nan 0.000 0.428 336 L N 4.824 126.287 121.223 0.401 0.000 2.294 336 L HA 0.479 4.819 4.340 0.000 0.000 0.283 336 L C -0.942 176.228 176.870 0.500 0.000 1.015 336 L CA 0.119 55.249 54.840 0.484 0.000 0.831 336 L CB 1.211 43.438 42.059 0.280 0.000 1.217 336 L HN 0.721 nan 8.230 nan 0.000 0.420 337 W N 5.281 126.752 121.300 0.285 0.000 2.361 337 W HA 0.419 5.079 4.660 0.000 0.000 0.314 337 W C -0.006 176.670 176.519 0.261 0.000 1.041 337 W CA -1.501 55.953 57.345 0.182 0.000 1.241 337 W CB 0.929 30.325 29.460 -0.106 0.000 1.279 337 W HN 0.455 nan 8.180 nan 0.000 0.436 338 R N 6.137 127.035 120.500 0.664 0.000 2.291 338 R HA 0.265 4.605 4.340 0.000 0.000 0.333 338 R C -1.716 174.771 176.300 0.311 0.000 1.082 338 R CA 0.053 56.401 56.100 0.413 0.000 0.948 338 R CB -0.230 30.299 30.300 0.382 0.000 1.009 338 R HN 0.390 nan 8.270 nan 0.000 0.460 339 F N 3.093 122.926 119.950 -0.194 0.000 2.581 339 F HA 0.276 4.803 4.527 0.000 0.000 0.311 339 F C -1.562 174.076 175.800 -0.271 0.000 1.113 339 F CA -1.132 56.603 58.000 -0.442 0.000 0.935 339 F CB 2.062 40.307 39.000 -1.259 0.000 1.232 339 F HN 0.497 nan 8.300 nan 0.000 0.445 340 D N 3.733 123.619 120.400 -0.856 0.000 2.421 340 D HA 0.661 5.301 4.640 0.000 0.000 0.254 340 D C -0.330 175.448 176.300 -0.870 0.000 1.238 340 D CA 0.246 53.881 54.000 -0.609 0.000 0.919 340 D CB 1.211 41.835 40.800 -0.292 0.000 1.152 340 D HN 0.998 nan 8.370 nan 0.000 0.552 341 G N 2.095 110.450 108.800 -0.741 0.000 2.317 341 G HA2 0.091 4.051 3.960 0.000 0.000 0.293 341 G HA3 0.091 4.051 3.960 0.000 0.000 0.293 341 G C -1.232 173.585 174.900 -0.139 0.000 1.287 341 G CA -1.067 43.743 45.100 -0.484 0.000 0.850 341 G HN 0.330 nan 8.290 nan 0.000 0.515 342 N N 0.927 119.624 118.700 -0.004 0.000 2.483 342 N HA 0.115 4.855 4.740 0.000 0.000 0.264 342 N C 0.359 175.951 175.510 0.137 0.000 1.197 342 N CA 0.089 53.168 53.050 0.049 0.000 0.927 342 N CB 1.390 39.896 38.487 0.032 0.000 1.065 342 N HN 0.653 nan 8.380 nan 0.000 0.461 343 K N 3.184 123.613 120.400 0.047 0.000 2.437 343 K HA 0.014 4.334 4.320 0.000 0.000 0.277 343 K C -2.164 174.405 176.600 -0.053 0.000 1.073 343 K CA -0.820 55.453 56.287 -0.023 0.000 1.105 343 K CB 0.108 32.571 32.500 -0.061 0.000 0.881 343 K HN 0.263 nan 8.250 nan 0.000 0.475 344 P HA -0.053 nan 4.420 nan 0.000 0.266 344 P C -0.508 176.755 177.300 -0.061 0.000 1.193 344 P CA 0.098 63.130 63.100 -0.114 0.000 0.770 344 P CB 0.588 32.169 31.700 -0.198 0.000 0.836 345 D N -0.145 120.238 120.400 -0.029 0.000 2.219 345 D HA -0.092 4.548 4.640 0.000 0.000 0.205 345 D C 1.202 177.489 176.300 -0.021 0.000 0.970 345 D CA 1.390 55.378 54.000 -0.021 0.000 0.851 345 D CB -0.236 40.558 40.800 -0.010 0.000 0.943 345 D HN 0.431 nan 8.370 nan 0.000 0.488 346 T N -1.492 113.050 114.554 -0.019 0.000 3.214 346 T HA 0.219 4.569 4.350 0.000 0.000 0.264 346 T C 0.493 175.187 174.700 -0.011 0.000 1.012 346 T CA -0.592 61.500 62.100 -0.013 0.000 0.901 346 T CB -0.260 68.602 68.868 -0.010 0.000 1.070 346 T HN -0.106 nan 8.240 nan 0.000 0.561 347 L N 3.078 124.288 121.223 -0.022 0.000 2.540 347 L HA 0.497 4.837 4.340 0.000 0.000 0.276 347 L C 0.784 177.652 176.870 -0.003 0.000 1.212 347 L CA 0.282 55.114 54.840 -0.014 0.000 0.893 347 L CB -0.058 41.967 42.059 -0.056 0.000 1.138 347 L HN 0.391 nan 8.230 nan 0.000 0.491 348 G N 4.784 113.594 108.800 0.017 0.000 2.476 348 G HA2 0.360 4.320 3.960 0.000 0.000 0.286 348 G HA3 0.360 4.320 3.960 0.000 0.000 0.286 348 G C 0.734 175.654 174.900 0.033 0.000 1.177 348 G CA -0.695 44.418 45.100 0.022 0.000 0.870 348 G HN 0.795 nan 8.290 nan 0.000 0.528 349 L N 0.837 122.081 121.223 0.036 0.000 2.362 349 L HA -0.075 4.265 4.340 0.000 0.000 0.219 349 L C 2.337 179.275 176.870 0.113 0.000 1.134 349 L CA 0.824 55.694 54.840 0.050 0.000 0.807 349 L CB -0.197 41.887 42.059 0.042 0.000 0.927 349 L HN 0.692 nan 8.230 nan 0.000 0.447 350 N N -1.208 117.565 118.700 0.122 0.000 2.398 350 N HA -0.048 4.692 4.740 0.000 0.000 0.188 350 N C 0.175 175.869 175.510 0.307 0.000 1.122 350 N CA 0.235 53.399 53.050 0.189 0.000 0.866 350 N CB -0.139 38.407 38.487 0.097 0.000 0.970 350 N HN 0.038 nan 8.380 nan 0.000 0.462 351 T N 1.103 115.783 114.554 0.211 0.000 2.797 351 T HA 0.467 4.817 4.350 0.000 0.000 0.279 351 T C -0.165 174.568 174.700 0.054 0.000 0.991 351 T CA -0.724 61.499 62.100 0.205 0.000 0.979 351 T CB 2.040 70.999 68.868 0.151 0.000 0.943 351 T HN 0.023 nan 8.240 nan 0.000 0.444 352 R N 2.054 122.558 120.500 0.008 0.000 2.740 352 R HA 0.623 4.963 4.340 0.000 0.000 0.282 352 R C -0.978 175.166 176.300 -0.260 0.000 0.969 352 R CA -0.886 55.023 56.100 -0.317 0.000 0.918 352 R CB 2.022 31.879 30.300 -0.738 0.000 1.175 352 R HN 0.486 nan 8.270 nan 0.000 0.464 353 L N 2.552 123.479 121.223 -0.494 0.000 2.325 353 L HA 0.565 4.905 4.340 0.000 0.000 0.278 353 L C -1.049 175.428 176.870 -0.655 0.000 1.023 353 L CA -0.851 53.751 54.840 -0.396 0.000 0.811 353 L CB 0.809 42.681 42.059 -0.310 0.000 1.249 353 L HN 0.469 nan 8.230 nan 0.000 0.431 354 Y N 0.264 120.510 120.300 -0.090 0.000 2.492 354 Y HA 0.265 4.815 4.550 0.000 0.000 0.346 354 Y C 0.590 176.433 175.900 -0.095 0.000 0.997 354 Y CA -1.022 56.994 58.100 -0.140 0.000 1.025 354 Y CB 2.133 40.474 38.460 -0.199 0.000 1.263 354 Y HN 0.457 nan 8.280 nan 0.000 0.454 355 K N 2.301 122.726 120.400 0.040 0.000 2.148 355 K HA -0.022 4.298 4.320 0.000 0.000 0.204 355 K C -0.442 176.302 176.600 0.240 0.000 1.050 355 K CA 1.149 57.498 56.287 0.102 0.000 0.942 355 K CB 0.296 32.887 32.500 0.152 0.000 0.724 355 K HN 0.679 nan 8.250 nan 0.000 0.446 356 W N 0.271 121.645 121.300 0.123 0.000 3.137 356 W HA 0.433 5.093 4.660 -0.000 0.000 0.324 356 W C -1.499 175.075 176.519 0.092 0.000 1.253 356 W CA -1.354 56.052 57.345 0.101 0.000 1.183 356 W CB 0.298 29.796 29.460 0.063 0.000 1.424 356 W HN -0.149 nan 8.180 nan 0.000 0.566 357 I N -0.136 120.566 120.570 0.221 0.000 2.865 357 I HA 0.580 4.750 4.170 0.000 0.000 0.302 357 I C -2.402 173.853 176.117 0.230 0.000 1.140 357 I CA -2.725 58.536 61.300 -0.064 0.000 1.021 357 I CB 2.781 40.736 38.000 -0.075 0.000 1.233 357 I HN 0.069 nan 8.210 nan 0.000 0.427 358 P HA 0.120 nan 4.420 nan 0.000 0.231 358 P C 0.232 177.580 177.300 0.080 0.000 1.811 358 P CA 0.038 63.259 63.100 0.202 0.000 1.051 358 P CB 1.110 32.904 31.700 0.157 0.000 1.951 359 Q N 2.583 122.440 119.800 0.095 0.000 2.096 359 Q HA -0.294 4.046 4.340 0.000 0.000 0.208 359 Q C 1.878 177.853 176.000 -0.043 0.000 0.993 359 Q CA 2.377 58.192 55.803 0.020 0.000 0.862 359 Q CB -0.179 28.595 28.738 0.059 0.000 0.915 359 Q HN 0.251 nan 8.270 nan 0.000 0.416 360 N N 0.181 118.885 118.700 0.007 0.000 2.120 360 N HA -0.162 4.578 4.740 0.000 0.000 0.188 360 N C 1.106 176.583 175.510 -0.055 0.000 1.024 360 N CA 1.872 54.932 53.050 0.016 0.000 0.852 360 N CB -0.127 38.405 38.487 0.075 0.000 1.003 360 N HN 0.293 nan 8.380 nan 0.000 0.424 361 D N -0.046 120.344 120.400 -0.018 0.000 2.178 361 D HA -0.093 4.547 4.640 0.000 0.000 0.202 361 D C 1.926 178.198 176.300 -0.046 0.000 0.974 361 D CA 0.593 54.578 54.000 -0.024 0.000 0.841 361 D CB -0.040 40.777 40.800 0.027 0.000 0.953 361 D HN 0.375 nan 8.370 nan 0.000 0.478 362 L N 0.306 121.493 121.223 -0.059 0.000 2.044 362 L HA -0.068 4.272 4.340 0.000 0.000 0.205 362 L C 2.571 179.378 176.870 -0.105 0.000 1.075 362 L CA 0.521 55.325 54.840 -0.060 0.000 0.747 362 L CB -0.295 41.720 42.059 -0.073 0.000 0.903 362 L HN -0.024 nan 8.230 nan 0.000 0.435 363 L N -0.374 120.728 121.223 -0.201 0.000 2.187 363 L HA -0.141 4.199 4.340 0.000 0.000 0.213 363 L C 2.190 178.819 176.870 -0.403 0.000 1.100 363 L CA 1.170 55.860 54.840 -0.250 0.000 0.765 363 L CB -0.790 41.129 42.059 -0.233 0.000 0.904 363 L HN 0.338 nan 8.230 nan 0.000 0.437 364 G N -2.711 105.692 108.800 -0.662 0.000 3.141 364 G HA2 -0.083 3.877 3.960 0.000 0.000 0.218 364 G HA3 -0.083 3.877 3.960 0.000 0.000 0.218 364 G C 0.472 175.261 174.900 -0.186 0.000 1.170 364 G CA -0.285 44.402 45.100 -0.689 0.000 0.769 364 G HN 0.230 nan 8.290 nan 0.000 0.546 365 H N 1.076 120.042 119.070 -0.173 0.000 2.610 365 H HA 0.172 4.728 4.556 0.000 0.000 0.336 365 H C -1.481 173.813 175.328 -0.057 0.000 1.087 365 H CA -1.556 54.439 56.048 -0.088 0.000 1.405 365 H CB 2.157 31.875 29.762 -0.074 0.000 1.460 365 H HN -0.080 nan 8.280 nan 0.000 0.538 366 P HA -0.148 nan 4.420 nan 0.000 0.217 366 P C 1.103 178.486 177.300 0.138 0.000 1.148 366 P CA 1.305 64.413 63.100 0.013 0.000 0.828 366 P CB 0.428 32.077 31.700 -0.085 0.000 0.783 367 K N -1.289 119.320 120.400 0.348 0.000 2.366 367 K HA 0.072 4.392 4.320 0.000 0.000 0.198 367 K C 0.438 177.073 176.600 0.058 0.000 1.044 367 K CA 0.607 56.984 56.287 0.149 0.000 0.973 367 K CB -0.804 31.729 32.500 0.055 0.000 0.767 367 K HN 0.197 nan 8.250 nan 0.000 0.475 368 T N 2.437 117.035 114.554 0.074 0.000 2.853 368 T HA 0.107 4.457 4.350 0.000 0.000 0.298 368 T C 1.201 175.925 174.700 0.040 0.000 0.978 368 T CA -0.010 62.109 62.100 0.032 0.000 1.152 368 T CB 0.960 69.841 68.868 0.023 0.000 0.914 368 T HN 0.027 nan 8.240 nan 0.000 0.539 369 R N 1.301 121.823 120.500 0.037 0.000 2.250 369 R HA 0.504 4.844 4.340 0.000 0.000 0.194 369 R C 0.551 176.885 176.300 0.057 0.000 0.927 369 R CA 0.152 56.277 56.100 0.042 0.000 1.052 369 R CB 0.213 30.529 30.300 0.027 0.000 1.055 369 R HN 0.680 nan 8.270 nan 0.000 0.537 370 A N 0.545 123.409 122.820 0.073 0.000 2.601 370 A HA 0.595 4.915 4.320 0.000 0.000 0.291 370 A C -1.944 175.749 177.584 0.181 0.000 1.075 370 A CA -0.667 51.428 52.037 0.096 0.000 0.671 370 A CB 1.268 20.291 19.000 0.038 0.000 1.277 370 A HN 0.062 nan 8.150 nan 0.000 0.417 371 F N 1.634 121.569 119.950 -0.025 0.000 2.499 371 F HA 0.686 5.213 4.527 0.000 0.000 0.333 371 F C -1.070 174.664 175.800 -0.111 0.000 1.138 371 F CA -1.561 56.419 58.000 -0.033 0.000 0.945 371 F CB 0.957 39.958 39.000 0.001 0.000 1.181 371 F HN 0.428 nan 8.300 nan 0.000 0.435 372 I N 5.702 126.072 120.570 -0.333 0.000 2.304 372 I HA 0.343 4.513 4.170 0.000 0.000 0.291 372 I C 0.160 175.687 176.117 -0.984 0.000 1.018 372 I CA -0.219 60.666 61.300 -0.692 0.000 1.260 372 I CB 1.432 38.856 38.000 -0.960 0.000 1.390 372 I HN 0.618 nan 8.210 nan 0.000 0.475 373 T N 3.678 117.678 114.554 -0.924 0.000 2.896 373 T HA 0.267 4.617 4.350 0.000 0.000 0.297 373 T C 0.869 175.338 174.700 -0.384 0.000 1.108 373 T CA -0.592 61.037 62.100 -0.784 0.000 1.004 373 T CB 1.071 69.194 68.868 -1.242 0.000 1.159 373 T HN 0.698 nan 8.240 nan 0.000 0.499 374 H N 1.069 119.937 119.070 -0.335 0.000 2.547 374 H HA 0.242 4.798 4.556 0.000 0.000 0.272 374 H C 1.358 176.528 175.328 -0.263 0.000 0.989 374 H CA 0.984 56.874 56.048 -0.263 0.000 1.214 374 H CB -0.359 29.264 29.762 -0.232 0.000 1.389 374 H HN 1.114 nan 8.280 nan 0.000 0.577 375 G N 0.197 108.590 108.800 -0.677 0.000 2.131 375 G HA2 -0.192 3.768 3.960 0.000 0.000 0.201 375 G HA3 -0.192 3.768 3.960 0.000 0.000 0.201 375 G C 0.626 175.157 174.900 -0.614 0.000 1.000 375 G CA 0.058 44.839 45.100 -0.532 0.000 0.680 375 G HN 0.846 nan 8.290 nan 0.000 0.514 376 G N -0.458 107.771 108.800 -0.952 0.000 2.441 376 G HA2 0.604 4.564 3.960 0.000 0.000 0.243 376 G HA3 0.604 4.564 3.960 0.000 0.000 0.243 376 G C 1.303 175.991 174.900 -0.354 0.000 1.281 376 G CA 0.740 45.520 45.100 -0.534 0.000 0.854 376 G HN 1.352 nan 8.290 nan 0.000 0.560 377 A N 2.544 125.166 122.820 -0.330 0.000 1.883 377 A HA -0.152 4.168 4.320 0.000 0.000 0.217 377 A C 2.377 179.546 177.584 -0.691 0.000 1.186 377 A CA 1.844 53.544 52.037 -0.560 0.000 0.624 377 A CB -0.420 18.317 19.000 -0.438 0.000 0.822 377 A HN 0.610 nan 8.150 nan 0.000 0.444 378 N N 0.123 118.651 118.700 -0.285 0.000 2.120 378 N HA -0.118 4.622 4.740 0.000 0.000 0.188 378 N C 1.833 177.322 175.510 -0.035 0.000 1.024 378 N CA 1.529 54.519 53.050 -0.099 0.000 0.852 378 N CB -0.854 37.644 38.487 0.019 0.000 1.003 378 N HN 0.488 nan 8.380 nan 0.000 0.424 379 G N 1.172 109.979 108.800 0.013 0.000 2.418 379 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 379 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 379 G C 1.681 176.697 174.900 0.194 0.000 1.158 379 G CA 0.333 45.535 45.100 0.171 0.000 0.771 379 G HN 0.261 nan 8.290 nan 0.000 0.545 380 I N -0.532 120.063 120.570 0.042 0.000 2.179 380 I HA -0.202 3.968 4.170 0.000 0.000 0.242 380 I C 2.488 178.689 176.117 0.140 0.000 1.088 380 I CA 1.138 62.473 61.300 0.059 0.000 1.357 380 I CB -0.344 37.588 38.000 -0.114 0.000 1.051 380 I HN 0.243 nan 8.210 nan 0.000 0.409 381 Y N 0.400 120.753 120.300 0.088 0.000 2.274 381 Y HA -0.281 4.269 4.550 0.000 0.000 0.290 381 Y C 2.638 178.586 175.900 0.079 0.000 1.145 381 Y CA 0.536 58.678 58.100 0.070 0.000 1.203 381 Y CB -0.161 38.319 38.460 0.033 0.000 0.984 381 Y HN 0.158 nan 8.280 nan 0.000 0.533 382 E N 0.649 120.973 120.200 0.207 0.000 2.072 382 E HA -0.143 4.207 4.350 0.000 0.000 0.191 382 E C 2.229 178.952 176.600 0.205 0.000 0.985 382 E CA 1.165 57.658 56.400 0.155 0.000 0.801 382 E CB -0.273 29.481 29.700 0.089 0.000 0.750 382 E HN 0.343 nan 8.360 nan 0.000 0.452 383 A N 0.352 123.264 122.820 0.152 0.000 1.898 383 A HA -0.120 4.200 4.320 0.000 0.000 0.216 383 A C 2.289 179.984 177.584 0.185 0.000 1.181 383 A CA 1.305 53.435 52.037 0.155 0.000 0.620 383 A CB -0.631 18.513 19.000 0.240 0.000 0.819 383 A HN 0.306 nan 8.150 nan 0.000 0.442 384 I N -2.050 118.636 120.570 0.194 0.000 2.179 384 I HA -0.269 3.901 4.170 0.000 0.000 0.242 384 I C 2.458 178.640 176.117 0.109 0.000 1.088 384 I CA 1.808 63.202 61.300 0.157 0.000 1.357 384 I CB -0.511 37.600 38.000 0.186 0.000 1.051 384 I HN 0.520 nan 8.210 nan 0.000 0.409 385 Y N 1.542 121.828 120.300 -0.024 0.000 2.114 385 Y HA -0.321 4.229 4.550 0.000 0.000 0.282 385 Y C 2.594 178.365 175.900 -0.215 0.000 1.165 385 Y CA 1.920 59.921 58.100 -0.164 0.000 1.148 385 Y CB -0.319 37.962 38.460 -0.298 0.000 0.972 385 Y HN 0.242 nan 8.280 nan 0.000 0.504 386 H N -0.789 118.340 119.070 0.098 0.000 2.539 386 H HA 0.223 4.779 4.556 0.000 0.000 0.267 386 H C 1.607 176.925 175.328 -0.016 0.000 0.982 386 H CA 0.700 56.752 56.048 0.006 0.000 1.146 386 H CB -0.210 29.601 29.762 0.082 0.000 1.382 386 H HN 0.475 nan 8.280 nan 0.000 0.577 387 G N 1.738 110.588 108.800 0.084 0.000 2.256 387 G HA2 -0.223 3.737 3.960 0.000 0.000 0.272 387 G HA3 -0.223 3.737 3.960 0.000 0.000 0.272 387 G C -0.181 174.774 174.900 0.092 0.000 1.076 387 G CA -0.097 45.041 45.100 0.065 0.000 0.882 387 G HN 0.187 nan 8.290 nan 0.000 0.497 388 I N 1.474 122.117 120.570 0.122 0.000 2.339 388 I HA 0.352 4.523 4.170 0.000 0.000 0.290 388 I C -1.200 175.004 176.117 0.145 0.000 0.994 388 I CA -2.864 58.510 61.300 0.123 0.000 1.191 388 I CB 0.945 39.015 38.000 0.116 0.000 1.343 388 I HN 0.011 nan 8.210 nan 0.000 0.458 392 G N 4.240 112.915 108.800 -0.208 0.000 2.343 392 G HA2 0.749 4.709 3.960 0.000 0.000 0.319 392 G HA3 0.749 4.709 3.960 0.000 0.000 0.319 392 G C -0.586 174.218 174.900 -0.159 0.000 1.126 392 G CA -0.426 44.549 45.100 -0.209 0.000 0.889 392 G HN 0.678 nan 8.290 nan 0.000 0.457 393 I N 4.190 124.665 120.570 -0.158 0.000 2.833 393 I HA 0.209 4.379 4.170 0.000 0.000 0.286 393 I C -2.186 173.903 176.117 -0.047 0.000 1.287 393 I CA -1.787 59.481 61.300 -0.053 0.000 1.046 393 I CB 1.879 39.875 38.000 -0.006 0.000 1.612 393 I HN 0.289 nan 8.210 nan 0.000 0.585 394 P HA 0.104 nan 4.420 nan 0.000 0.268 394 P C 0.164 177.421 177.300 -0.073 0.000 1.205 394 P CA 0.175 63.215 63.100 -0.100 0.000 0.771 394 P CB 1.947 33.594 31.700 -0.088 0.000 0.858 395 L N 2.017 123.145 121.223 -0.158 0.000 2.600 395 L HA 0.300 4.640 4.340 0.000 0.000 0.213 395 L C 0.711 177.627 176.870 0.077 0.000 1.045 395 L CA 0.368 55.161 54.840 -0.080 0.000 0.863 395 L CB -0.046 41.944 42.059 -0.116 0.000 1.189 395 L HN 0.418 nan 8.230 nan 0.000 0.484 396 F N -3.333 116.617 119.950 0.000 0.000 3.052 396 F HA 0.767 5.294 4.527 0.000 0.000 0.323 396 F C 0.339 176.142 175.800 0.006 0.000 1.178 396 F CA -1.026 56.976 58.000 0.003 0.000 0.892 396 F CB 0.213 39.212 39.000 -0.001 0.000 1.416 396 F HN -0.062 nan 8.300 nan 0.000 0.488 397 A N 1.130 124.153 122.820 0.338 0.000 5.483 397 A HA -0.272 4.048 4.320 0.000 0.000 0.309 397 A C 1.187 178.798 177.584 0.046 0.000 1.898 397 A CA 1.623 53.776 52.037 0.193 0.000 0.716 397 A CB -2.347 16.805 19.000 0.254 0.000 1.309 397 A HN 1.563 nan 8.150 nan 0.000 0.380 398 D N 0.091 120.488 120.400 -0.004 0.000 2.340 398 D HA 0.049 4.690 4.640 0.000 0.000 0.220 398 D C 1.438 177.682 176.300 -0.093 0.000 1.039 398 D CA 1.032 55.008 54.000 -0.039 0.000 0.866 398 D CB -0.375 40.402 40.800 -0.038 0.000 0.913 398 D HN 0.710 nan 8.370 nan 0.000 0.523 399 Q N 0.515 120.224 119.800 -0.152 0.000 2.077 399 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 399 Q C -0.535 175.386 176.000 -0.133 0.000 0.989 399 Q CA 1.944 57.622 55.803 -0.208 0.000 0.853 399 Q CB -0.894 27.661 28.738 -0.305 0.000 0.907 399 Q HN 0.351 nan 8.270 nan 0.000 0.418 400 P HA -0.186 nan 4.420 nan 0.000 0.215 400 P C 0.613 177.897 177.300 -0.027 0.000 1.153 400 P CA 1.356 64.430 63.100 -0.044 0.000 0.853 400 P CB -0.054 31.637 31.700 -0.015 0.000 0.788 401 D N -1.262 119.124 120.400 -0.023 0.000 2.144 401 D HA -0.144 4.496 4.640 0.000 0.000 0.200 401 D C 1.458 177.764 176.300 0.009 0.000 0.978 401 D CA 0.999 54.999 54.000 0.001 0.000 0.833 401 D CB -0.146 40.651 40.800 -0.005 0.000 0.961 401 D HN -0.002 nan 8.370 nan 0.000 0.470 402 N N 0.773 119.450 118.700 -0.039 0.000 2.166 402 N HA -0.114 4.626 4.740 0.000 0.000 0.186 402 N C 1.897 177.411 175.510 0.007 0.000 1.019 402 N CA 0.483 53.508 53.050 -0.041 0.000 0.856 402 N CB -0.221 38.186 38.487 -0.135 0.000 0.993 402 N HN 0.322 nan 8.380 nan 0.000 0.426 403 I N 1.095 121.644 120.570 -0.034 0.000 2.353 403 I HA -0.056 4.114 4.170 0.000 0.000 0.248 403 I C 2.200 178.328 176.117 0.018 0.000 1.119 403 I CA 0.431 61.715 61.300 -0.028 0.000 1.417 403 I CB -1.415 36.545 38.000 -0.067 0.000 1.078 403 I HN -0.008 nan 8.210 nan 0.000 0.421 404 A N -0.264 122.575 122.820 0.031 0.000 1.972 404 A HA -0.201 4.119 4.320 0.000 0.000 0.219 404 A C 1.545 179.170 177.584 0.068 0.000 1.169 404 A CA 0.860 52.922 52.037 0.041 0.000 0.635 404 A CB -0.917 18.107 19.000 0.040 0.000 0.810 404 A HN 0.504 nan 8.150 nan 0.000 0.446 408 A N 1.660 124.456 122.820 -0.039 0.000 2.076 408 A HA -0.119 4.201 4.320 0.000 0.000 0.220 408 A C 1.711 179.247 177.584 -0.080 0.000 1.160 408 A CA 1.387 53.384 52.037 -0.066 0.000 0.653 408 A CB -0.323 18.613 19.000 -0.107 0.000 0.801 408 A HN 0.213 nan 8.150 nan 0.000 0.455 409 R N -1.655 118.794 120.500 -0.086 0.000 2.393 409 R HA 0.281 4.621 4.340 0.000 0.000 0.244 409 R C 1.074 177.351 176.300 -0.039 0.000 0.920 409 R CA 0.454 56.512 56.100 -0.071 0.000 1.076 409 R CB 0.133 30.382 30.300 -0.086 0.000 1.119 409 R HN 0.575 nan 8.270 nan 0.000 0.524 410 G N 0.821 109.609 108.800 -0.020 0.000 2.225 410 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 410 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 410 G C 0.583 175.512 174.900 0.048 0.000 1.024 410 G CA 0.398 45.482 45.100 -0.027 0.000 0.784 410 G HN 0.456 nan 8.290 nan 0.000 0.507 411 A N -1.458 121.433 122.820 0.118 0.000 2.348 411 A HA 0.879 5.199 4.320 0.000 0.000 0.224 411 A C 1.097 178.813 177.584 0.221 0.000 1.227 411 A CA 1.301 53.444 52.037 0.176 0.000 0.885 411 A CB 0.213 19.274 19.000 0.103 0.000 0.933 411 A HN 2.221 nan 8.150 nan 0.000 0.506 412 A N -0.997 121.959 122.820 0.227 0.000 2.599 412 A HA 0.659 4.979 4.320 0.000 0.000 0.290 412 A C -0.929 176.669 177.584 0.022 0.000 1.101 412 A CA 0.068 52.144 52.037 0.066 0.000 0.674 412 A CB 0.675 19.682 19.000 0.013 0.000 1.277 412 A HN 1.313 nan 8.150 nan 0.000 0.419 413 V N -1.538 118.302 119.914 -0.124 0.000 2.876 413 V HA 0.916 5.036 4.120 0.000 0.000 0.312 413 V C -0.441 175.593 176.094 -0.100 0.000 1.085 413 V CA -0.851 61.380 62.300 -0.115 0.000 0.945 413 V CB 1.666 33.350 31.823 -0.231 0.000 1.017 413 V HN 1.229 nan 8.190 nan 0.000 0.428 414 R N 2.269 122.731 120.500 -0.063 0.000 2.664 414 R HA 0.896 5.236 4.340 0.000 0.000 0.286 414 R C -1.173 175.098 176.300 -0.049 0.000 0.967 414 R CA -0.421 55.644 56.100 -0.058 0.000 0.933 414 R CB 2.186 32.466 30.300 -0.033 0.000 1.146 414 R HN 1.213 nan 8.270 nan 0.000 0.468 415 V N -0.191 119.696 119.914 -0.044 0.000 2.876 415 V HA 0.438 4.558 4.120 0.000 0.000 0.312 415 V C -1.034 175.068 176.094 0.014 0.000 1.085 415 V CA -1.105 61.181 62.300 -0.023 0.000 0.945 415 V CB 1.869 33.670 31.823 -0.037 0.000 1.017 415 V HN 0.841 nan 8.190 nan 0.000 0.428 416 D N 1.908 122.323 120.400 0.024 0.000 2.347 416 D HA 0.297 4.937 4.640 0.000 0.000 0.235 416 D C 0.590 176.945 176.300 0.092 0.000 1.149 416 D CA -0.414 53.624 54.000 0.063 0.000 0.850 416 D CB 1.009 41.834 40.800 0.042 0.000 1.061 416 D HN 0.521 nan 8.370 nan 0.000 0.487 417 F N 4.261 124.222 119.950 0.017 0.000 2.120 417 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 417 F C 1.631 177.459 175.800 0.048 0.000 1.095 417 F CA 1.620 59.644 58.000 0.041 0.000 1.249 417 F CB -0.022 39.015 39.000 0.062 0.000 0.995 417 F HN 0.429 nan 8.300 nan 0.000 0.480 418 N N -0.352 118.424 118.700 0.127 0.000 2.244 418 N HA -0.065 4.675 4.740 0.000 0.000 0.183 418 N C 0.964 176.446 175.510 -0.047 0.000 1.016 418 N CA 1.431 54.504 53.050 0.038 0.000 0.866 418 N CB -0.644 37.918 38.487 0.124 0.000 0.980 418 N HN 0.437 nan 8.380 nan 0.000 0.430 422 S N 0.705 116.377 115.700 -0.047 0.000 2.382 422 S HA -0.059 4.411 4.470 0.000 0.000 0.228 422 S C 1.736 176.313 174.600 -0.038 0.000 1.027 422 S CA 1.961 60.135 58.200 -0.044 0.000 0.991 422 S CB -0.767 62.410 63.200 -0.038 0.000 0.823 422 S HN 0.807 nan 8.310 nan 0.000 0.469 423 T N 2.146 116.680 114.554 -0.033 0.000 2.821 423 T HA -0.090 4.260 4.350 0.000 0.000 0.267 423 T C 1.407 176.088 174.700 -0.031 0.000 1.046 423 T CA 1.150 63.234 62.100 -0.028 0.000 1.139 423 T CB -0.389 68.466 68.868 -0.022 0.000 0.871 423 T HN 0.335 nan 8.240 nan 0.000 0.454 424 D N 0.956 121.335 120.400 -0.034 0.000 2.097 424 D HA -0.051 4.589 4.640 0.000 0.000 0.195 424 D C 2.061 178.336 176.300 -0.042 0.000 0.989 424 D CA 0.730 54.709 54.000 -0.035 0.000 0.827 424 D CB -0.330 40.449 40.800 -0.035 0.000 0.966 424 D HN 0.203 nan 8.370 nan 0.000 0.456 425 L N 0.862 122.058 121.223 -0.045 0.000 2.056 425 L HA -0.091 4.249 4.340 0.000 0.000 0.207 425 L C 2.131 178.971 176.870 -0.050 0.000 1.078 425 L CA 1.193 56.005 54.840 -0.048 0.000 0.749 425 L CB -0.763 41.272 42.059 -0.040 0.000 0.901 425 L HN -0.017 nan 8.230 nan 0.000 0.433 426 L N 0.022 121.220 121.223 -0.042 0.000 2.046 426 L HA -0.197 4.143 4.340 0.000 0.000 0.208 426 L C 2.223 179.068 176.870 -0.041 0.000 1.077 426 L CA 1.719 56.536 54.840 -0.038 0.000 0.747 426 L CB -1.098 40.943 42.059 -0.031 0.000 0.896 426 L HN 0.350 nan 8.230 nan 0.000 0.432 427 N N 0.245 118.921 118.700 -0.039 0.000 2.104 427 N HA -0.158 4.582 4.740 0.000 0.000 0.190 427 N C 1.827 177.303 175.510 -0.057 0.000 1.024 427 N CA 1.643 54.670 53.050 -0.038 0.000 0.853 427 N CB -0.513 37.956 38.487 -0.029 0.000 1.008 427 N HN 0.552 nan 8.380 nan 0.000 0.424 428 A N 1.099 123.874 122.820 -0.074 0.000 1.898 428 A HA -0.027 4.293 4.320 0.000 0.000 0.216 428 A C 2.418 179.919 177.584 -0.139 0.000 1.181 428 A CA 0.824 52.792 52.037 -0.116 0.000 0.620 428 A CB -0.726 18.205 19.000 -0.116 0.000 0.819 428 A HN 0.203 nan 8.150 nan 0.000 0.442 429 L N -0.646 120.516 121.223 -0.102 0.000 2.012 429 L HA -0.235 4.105 4.340 0.000 0.000 0.210 429 L C 2.625 179.448 176.870 -0.077 0.000 1.073 429 L CA 1.871 56.657 54.840 -0.090 0.000 0.748 429 L CB -0.436 41.589 42.059 -0.056 0.000 0.891 429 L HN 0.360 nan 8.230 nan 0.000 0.431 430 K N -0.308 120.058 120.400 -0.057 0.000 2.063 430 K HA -0.184 4.136 4.320 0.000 0.000 0.208 430 K C 2.246 178.825 176.600 -0.035 0.000 1.048 430 K CA 1.382 57.648 56.287 -0.035 0.000 0.928 430 K CB -0.129 32.358 32.500 -0.022 0.000 0.713 430 K HN 0.255 nan 8.250 nan 0.000 0.442 431 R N 0.351 120.812 120.500 -0.065 0.000 2.070 431 R HA -0.102 4.238 4.340 0.000 0.000 0.233 431 R C 2.333 178.557 176.300 -0.126 0.000 1.137 431 R CA 1.393 57.459 56.100 -0.055 0.000 0.945 431 R CB -0.540 29.700 30.300 -0.101 0.000 0.845 431 R HN -0.007 nan 8.270 nan 0.000 0.430 432 V N 1.144 120.865 119.914 -0.322 0.000 2.407 432 V HA -0.204 3.916 4.120 0.000 0.000 0.248 432 V C 2.144 178.205 176.094 -0.055 0.000 1.055 432 V CA 1.650 63.751 62.300 -0.331 0.000 1.049 432 V CB -0.336 31.284 31.823 -0.338 0.000 0.662 432 V HN 0.291 nan 8.190 nan 0.000 0.455 433 I N 0.151 120.699 120.570 -0.037 0.000 2.400 433 I HA -0.075 4.095 4.170 0.000 0.000 0.248 433 I C 2.007 178.143 176.117 0.031 0.000 1.109 433 I CA 1.020 62.324 61.300 0.006 0.000 1.425 433 I CB -0.275 37.722 38.000 -0.005 0.000 1.094 433 I HN 0.333 nan 8.210 nan 0.000 0.425 434 N N -0.317 118.402 118.700 0.032 0.000 2.405 434 N HA -0.031 4.709 4.740 0.000 0.000 0.175 434 N C 0.448 175.998 175.510 0.067 0.000 1.051 434 N CA 0.513 53.587 53.050 0.041 0.000 0.899 434 N CB 0.016 38.519 38.487 0.026 0.000 1.000 434 N HN 0.205 nan 8.380 nan 0.000 0.451 435 D N 1.817 122.287 120.400 0.117 0.000 2.339 435 D HA 0.158 4.798 4.640 0.000 0.000 0.241 435 D C -1.715 174.669 176.300 0.139 0.000 1.183 435 D CA -1.939 52.144 54.000 0.139 0.000 0.859 435 D CB 1.877 42.814 40.800 0.228 0.000 1.067 435 D HN -0.061 nan 8.370 nan 0.000 0.484 436 P HA -0.182 nan 4.420 nan 0.000 0.218 436 P C 1.476 178.781 177.300 0.009 0.000 1.146 436 P CA 1.058 64.182 63.100 0.040 0.000 0.813 436 P CB 0.189 31.898 31.700 0.015 0.000 0.778 437 S N -1.982 113.684 115.700 -0.056 0.000 2.383 437 S HA -0.254 4.216 4.470 0.000 0.000 0.229 437 S C 1.866 176.333 174.600 -0.221 0.000 1.030 437 S CA 1.143 59.236 58.200 -0.179 0.000 1.002 437 S CB -1.751 61.263 63.200 -0.310 0.000 0.829 437 S HN 0.121 nan 8.310 nan 0.000 0.467 438 Y N 2.310 122.610 120.300 0.001 0.000 2.145 438 Y HA -0.004 4.546 4.550 0.000 0.000 0.286 438 Y C 2.766 178.672 175.900 0.010 0.000 1.145 438 Y CA 1.563 59.666 58.100 0.004 0.000 1.148 438 Y CB -0.629 37.834 38.460 0.004 0.000 0.981 438 Y HN 0.267 nan 8.280 nan 0.000 0.507 439 K N 0.965 121.456 120.400 0.152 0.000 2.057 439 K HA -0.194 4.126 4.320 0.000 0.000 0.207 439 K C 1.632 178.260 176.600 0.046 0.000 1.049 439 K CA 1.999 58.342 56.287 0.092 0.000 0.931 439 K CB -0.304 32.240 32.500 0.074 0.000 0.714 439 K HN 0.423 nan 8.250 nan 0.000 0.440 440 E N -0.020 120.190 120.200 0.017 0.000 2.077 440 E HA -0.165 4.185 4.350 0.000 0.000 0.193 440 E C 1.825 178.417 176.600 -0.013 0.000 0.989 440 E CA 1.172 57.568 56.400 -0.007 0.000 0.800 440 E CB -0.218 29.465 29.700 -0.027 0.000 0.746 440 E HN 0.343 nan 8.360 nan 0.000 0.452 441 N N 0.838 119.523 118.700 -0.025 0.000 2.166 441 N HA -0.079 4.661 4.740 0.000 0.000 0.186 441 N C 1.022 176.537 175.510 0.009 0.000 1.019 441 N CA 0.340 53.375 53.050 -0.025 0.000 0.856 441 N CB -0.296 38.156 38.487 -0.058 0.000 0.993 441 N HN 0.009 nan 8.380 nan 0.000 0.426 445 L N 1.347 122.571 121.223 0.002 0.000 2.162 445 L HA 0.125 4.465 4.340 0.000 0.000 0.205 445 L C 1.587 178.459 176.870 0.004 0.000 1.086 445 L CA 0.438 55.285 54.840 0.012 0.000 0.778 445 L CB -0.217 41.864 42.059 0.036 0.000 0.928 445 L HN 0.077 nan 8.230 nan 0.000 0.446 446 S N 0.000 115.696 115.700 -0.007 0.000 2.498 446 S HA 0.000 4.470 4.470 0.000 0.000 0.327 446 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 446 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517