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 3n50_1_E DATA FIRST_RESID 252 DATA SEQUENCE ATPCIKAISP SEGWTTGGAT VIIIGDNFFD GLQVVFGTML VWSELITPHA DATA SEQUENCE IRVQTPPRHI PGVVEVTLSY KSKQFCKGAP GRFVYTALNE PTIDYGFQRL DATA SEQUENCE QKVIPRHPGD PERLPKEVLL KRAADLVEAL YGMXXXXXXI ILKRAADIAE DATA SEQUENCE AL 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 252 A HA 0.000 nan 4.320 nan 0.000 0.244 252 A C 0.000 177.606 177.584 0.037 0.000 1.274 252 A CA 0.000 52.054 52.037 0.029 0.000 0.836 252 A CB 0.000 19.013 19.000 0.022 0.000 0.831 253 T N 1.713 116.288 114.554 0.036 0.000 2.824 253 T HA 0.656 5.006 4.350 0.000 0.000 0.280 253 T C -2.894 171.785 174.700 -0.035 0.000 0.995 253 T CA -1.761 60.355 62.100 0.027 0.000 1.009 253 T CB 0.748 69.684 68.868 0.114 0.000 0.955 253 T HN 0.211 nan 8.240 nan 0.000 0.452 254 P HA 0.244 nan 4.420 nan 0.000 0.262 254 P C -0.657 176.645 177.300 0.005 0.000 1.199 254 P CA -0.322 62.690 63.100 -0.146 0.000 0.763 254 P CB -0.251 31.132 31.700 -0.528 0.000 0.790 255 C N 3.011 122.384 119.300 0.120 0.000 2.889 255 C HA 0.715 5.175 4.460 0.000 0.000 0.307 255 C C -0.477 174.643 174.990 0.215 0.000 1.251 255 C CA -1.206 57.892 59.018 0.133 0.000 1.593 255 C CB 0.714 28.499 27.740 0.075 0.000 2.104 255 C HN 0.413 nan 8.230 nan 0.000 0.476 256 I N 2.763 123.428 120.570 0.159 0.000 2.362 256 I HA 0.342 4.512 4.170 0.000 0.000 0.289 256 I C 0.722 176.895 176.117 0.093 0.000 0.994 256 I CA -0.277 61.124 61.300 0.169 0.000 1.158 256 I CB 1.711 39.778 38.000 0.111 0.000 1.315 256 I HN 0.752 nan 8.210 nan 0.000 0.451 257 K N 4.490 124.938 120.400 0.079 0.000 2.308 257 K HA 0.439 4.759 4.320 0.000 0.000 0.197 257 K C 0.278 176.899 176.600 0.034 0.000 1.049 257 K CA 0.329 56.638 56.287 0.036 0.000 0.991 257 K CB 0.856 33.360 32.500 0.007 0.000 0.836 257 K HN 0.688 nan 8.250 nan 0.000 0.500 258 A N 0.893 123.745 122.820 0.053 0.000 2.601 258 A HA 0.614 4.934 4.320 0.000 0.000 0.291 258 A C -1.646 175.976 177.584 0.064 0.000 1.075 258 A CA -0.724 51.339 52.037 0.044 0.000 0.671 258 A CB 1.203 20.220 19.000 0.028 0.000 1.277 258 A HN 0.001 nan 8.150 nan 0.000 0.417 259 I N 1.184 121.791 120.570 0.061 0.000 2.468 259 I HA 0.558 4.728 4.170 0.000 0.000 0.285 259 I C -0.164 176.011 176.117 0.096 0.000 1.039 259 I CA -0.238 61.119 61.300 0.095 0.000 1.074 259 I CB 1.112 39.189 38.000 0.129 0.000 1.228 259 I HN 0.512 nan 8.210 nan 0.000 0.436 260 S N 7.862 123.619 115.700 0.095 0.000 2.647 260 S HA 0.689 5.159 4.470 0.000 0.000 0.300 260 S C -2.583 172.075 174.600 0.097 0.000 1.129 260 S CA -1.101 57.145 58.200 0.078 0.000 1.029 260 S CB 1.772 65.000 63.200 0.046 0.000 1.007 260 S HN 0.265 nan 8.310 nan 0.000 0.484 261 P HA 0.225 nan 4.420 nan 0.000 0.274 261 P C 0.103 177.491 177.300 0.145 0.000 1.256 261 P CA -0.349 62.806 63.100 0.091 0.000 0.795 261 P CB 0.556 32.302 31.700 0.078 0.000 1.038 262 S N -2.318 113.366 115.700 -0.027 0.000 2.539 262 S HA 0.207 4.677 4.470 0.000 0.000 0.221 262 S C 0.282 174.436 174.600 -0.743 0.000 0.987 262 S CA -0.170 57.938 58.200 -0.153 0.000 0.929 262 S CB -0.241 62.888 63.200 -0.118 0.000 0.832 262 S HN 0.384 nan 8.310 nan 0.000 0.492 263 E N -0.070 119.710 120.200 -0.700 0.000 2.339 263 E HA 0.770 5.120 4.350 0.000 0.000 0.262 263 E C -0.396 175.756 176.600 -0.746 0.000 0.934 263 E CA -1.222 54.634 56.400 -0.906 0.000 0.802 263 E CB 2.069 31.462 29.700 -0.513 0.000 1.275 263 E HN 0.353 nan 8.360 nan 0.000 0.427 264 G N 0.103 108.529 108.800 -0.624 0.000 2.387 264 G HA2 0.293 4.253 3.960 0.000 0.000 0.294 264 G HA3 0.293 4.253 3.960 0.000 0.000 0.294 264 G C -2.050 172.729 174.900 -0.203 0.000 1.509 264 G CA -1.049 43.928 45.100 -0.205 0.000 0.806 264 G HN 0.348 nan 8.290 nan 0.000 0.546 265 W N 0.195 121.592 121.300 0.162 0.000 2.283 265 W HA 0.438 5.098 4.660 0.000 0.000 0.341 265 W C 2.007 178.744 176.519 0.364 0.000 1.206 265 W CA 0.284 57.752 57.345 0.206 0.000 1.294 265 W CB 1.120 30.668 29.460 0.146 0.000 1.154 265 W HN 0.719 nan 8.180 nan 0.000 0.613 266 T N -3.572 111.342 114.554 0.599 0.000 2.881 266 T HA -0.253 4.097 4.350 0.000 0.000 0.270 266 T C 1.643 176.516 174.700 0.288 0.000 1.068 266 T CA 1.753 64.109 62.100 0.427 0.000 1.131 266 T CB -0.995 68.026 68.868 0.255 0.000 0.871 266 T HN 0.618 nan 8.240 nan 0.000 0.479 267 T N -0.738 113.987 114.554 0.286 0.000 2.946 267 T HA 0.279 4.630 4.350 0.000 0.000 0.271 267 T C 1.581 176.386 174.700 0.175 0.000 1.104 267 T CA 0.645 62.845 62.100 0.166 0.000 1.114 267 T CB -1.346 67.592 68.868 0.116 0.000 0.867 267 T HN 1.174 nan 8.240 nan 0.000 0.513 268 G N 0.324 109.300 108.800 0.294 0.000 2.697 268 G HA2 0.238 4.198 3.960 0.000 0.000 0.240 268 G HA3 0.238 4.198 3.960 0.000 0.000 0.240 268 G C 0.835 175.832 174.900 0.162 0.000 1.346 268 G CA 0.271 45.526 45.100 0.258 0.000 0.887 268 G HN 1.712 nan 8.290 nan 0.000 0.569 269 G N -1.858 106.996 108.800 0.090 0.000 2.284 269 G HA2 0.233 4.193 3.960 0.000 0.000 0.230 269 G HA3 0.233 4.193 3.960 0.000 0.000 0.230 269 G C 1.363 176.300 174.900 0.062 0.000 1.021 269 G CA 1.335 46.470 45.100 0.058 0.000 0.619 269 G HN 2.685 nan 8.290 nan 0.000 0.510 270 A N 0.651 123.528 122.820 0.096 0.000 2.555 270 A HA 0.518 4.838 4.320 0.000 0.000 0.233 270 A C 0.727 178.340 177.584 0.048 0.000 1.060 270 A CA 1.698 53.795 52.037 0.099 0.000 0.759 270 A CB 0.117 19.211 19.000 0.157 0.000 0.995 270 A HN 0.909 nan 8.150 nan 0.000 0.506 271 T N 1.819 116.412 114.554 0.065 0.000 2.799 271 T HA 0.519 4.869 4.350 0.000 0.000 0.286 271 T C -0.393 174.339 174.700 0.053 0.000 0.973 271 T CA -0.217 61.916 62.100 0.055 0.000 1.035 271 T CB 0.917 69.829 68.868 0.074 0.000 0.932 271 T HN 0.500 nan 8.240 nan 0.000 0.469 272 V N 4.503 124.432 119.914 0.026 0.000 2.841 272 V HA 0.473 4.593 4.120 0.000 0.000 0.310 272 V C -0.870 175.245 176.094 0.035 0.000 1.090 272 V CA -0.969 61.358 62.300 0.047 0.000 0.930 272 V CB 2.169 34.007 31.823 0.024 0.000 1.014 272 V HN 0.711 nan 8.190 nan 0.000 0.425 273 I N 5.033 125.637 120.570 0.057 0.000 2.354 273 I HA 0.464 4.634 4.170 0.000 0.000 0.292 273 I C -0.091 176.069 176.117 0.072 0.000 0.989 273 I CA -0.422 60.908 61.300 0.050 0.000 1.188 273 I CB 1.618 39.649 38.000 0.052 0.000 1.342 273 I HN 0.443 nan 8.210 nan 0.000 0.457 274 I N 7.291 127.903 120.570 0.071 0.000 2.307 274 I HA 0.293 4.463 4.170 0.000 0.000 0.287 274 I C 0.056 176.310 176.117 0.228 0.000 1.054 274 I CA -0.411 60.952 61.300 0.105 0.000 1.218 274 I CB 0.566 38.577 38.000 0.017 0.000 1.398 274 I HN 0.336 nan 8.210 nan 0.000 0.475 275 I N 5.418 126.095 120.570 0.178 0.000 2.428 275 I HA 0.609 4.779 4.170 0.000 0.000 0.289 275 I C 0.937 177.153 176.117 0.166 0.000 1.019 275 I CA 0.485 61.878 61.300 0.155 0.000 1.351 275 I CB 1.181 39.218 38.000 0.062 0.000 1.412 275 I HN 0.705 nan 8.210 nan 0.000 0.513 276 G N 3.965 112.759 108.800 -0.011 0.000 2.510 276 G HA2 0.363 4.323 3.960 0.000 0.000 0.277 276 G HA3 0.363 4.323 3.960 0.000 0.000 0.277 276 G C -1.974 172.652 174.900 -0.457 0.000 1.223 276 G CA -0.427 44.589 45.100 -0.140 0.000 0.887 276 G HN 0.383 nan 8.290 nan 0.000 0.485 277 D N 0.056 120.137 120.400 -0.532 0.000 2.490 277 D HA 0.459 5.099 4.640 0.000 0.000 0.232 277 D C -0.163 175.802 176.300 -0.559 0.000 1.053 277 D CA -0.392 53.385 54.000 -0.371 0.000 0.914 277 D CB 1.416 42.167 40.800 -0.081 0.000 1.431 277 D HN 0.359 nan 8.370 nan 0.000 0.483 278 N N 0.622 119.053 118.700 -0.447 0.000 2.727 278 N HA -0.193 4.547 4.740 0.000 0.000 0.249 278 N C -0.559 174.907 175.510 -0.073 0.000 1.048 278 N CA 0.653 53.572 53.050 -0.218 0.000 0.714 278 N CB -0.950 37.491 38.487 -0.077 0.000 0.959 278 N HN 0.212 nan 8.380 nan 0.000 0.544 279 F N 0.544 120.305 119.950 -0.315 0.000 2.368 279 F HA 0.674 5.202 4.527 0.000 0.000 0.308 279 F C 1.165 176.781 175.800 -0.307 0.000 1.198 279 F CA -0.888 56.846 58.000 -0.444 0.000 1.130 279 F CB 0.206 38.986 39.000 -0.365 0.000 1.300 279 F HN 0.081 nan 8.300 nan 0.000 0.537 280 F N -2.573 117.362 119.950 -0.026 0.000 2.858 280 F HA 0.450 4.978 4.527 0.000 0.000 0.319 280 F C -1.246 174.457 175.800 -0.162 0.000 1.166 280 F CA -1.815 56.113 58.000 -0.119 0.000 0.899 280 F CB -0.014 38.881 39.000 -0.174 0.000 1.332 280 F HN 0.149 nan 8.300 nan 0.000 0.461 281 D N 0.334 120.864 120.400 0.217 0.000 2.400 281 D HA 0.405 5.045 4.640 0.000 0.000 0.238 281 D C 1.337 177.703 176.300 0.110 0.000 1.157 281 D CA 1.786 55.838 54.000 0.087 0.000 0.889 281 D CB 0.839 41.671 40.800 0.053 0.000 1.199 281 D HN 1.187 nan 8.370 nan 0.000 0.436 282 G N 0.327 109.143 108.800 0.028 0.000 2.270 282 G HA2 -0.308 3.653 3.960 0.000 0.000 0.268 282 G HA3 -0.308 3.653 3.960 0.000 0.000 0.268 282 G C 0.405 175.341 174.900 0.060 0.000 0.982 282 G CA 0.592 45.736 45.100 0.074 0.000 0.628 282 G HN 0.509 nan 8.290 nan 0.000 0.544 283 L N 0.960 122.112 121.223 -0.118 0.000 2.534 283 L HA 0.629 4.970 4.340 0.000 0.000 0.271 283 L C 0.298 177.055 176.870 -0.188 0.000 1.178 283 L CA -0.131 54.543 54.840 -0.276 0.000 0.907 283 L CB 0.749 42.205 42.059 -1.005 0.000 1.164 283 L HN 0.307 nan 8.230 nan 0.000 0.482 284 Q N 2.849 122.633 119.800 -0.027 0.000 2.214 284 Q HA 0.625 4.965 4.340 0.000 0.000 0.251 284 Q C -1.211 174.753 176.000 -0.060 0.000 0.936 284 Q CA -0.365 55.418 55.803 -0.034 0.000 0.894 284 Q CB 1.965 30.737 28.738 0.057 0.000 1.252 284 Q HN 0.565 nan 8.270 nan 0.000 0.448 285 V N 2.587 122.461 119.914 -0.067 0.000 2.459 285 V HA 0.569 4.690 4.120 0.000 0.000 0.295 285 V C -0.818 175.324 176.094 0.080 0.000 1.029 285 V CA -0.732 61.555 62.300 -0.022 0.000 0.874 285 V CB 1.887 33.677 31.823 -0.056 0.000 0.985 285 V HN 0.548 nan 8.190 nan 0.000 0.438 286 V N 4.591 124.587 119.914 0.137 0.000 2.448 286 V HA 0.467 4.588 4.120 0.000 0.000 0.295 286 V C -0.729 175.547 176.094 0.303 0.000 1.025 286 V CA -0.535 61.874 62.300 0.181 0.000 0.859 286 V CB 1.582 33.468 31.823 0.105 0.000 0.988 286 V HN 0.658 nan 8.190 nan 0.000 0.431 287 F N 4.664 124.622 119.950 0.014 0.000 2.425 287 F HA 0.639 5.166 4.527 0.000 0.000 0.354 287 F C 1.230 177.064 175.800 0.056 0.000 1.162 287 F CA 0.456 58.483 58.000 0.044 0.000 1.250 287 F CB 0.386 39.420 39.000 0.057 0.000 1.579 287 F HN 0.885 nan 8.300 nan 0.000 0.589 288 G N 1.990 110.855 108.800 0.108 0.000 4.269 288 G HA2 -0.381 3.579 3.960 0.000 0.000 0.290 288 G HA3 -0.381 3.579 3.960 0.000 0.000 0.290 288 G C 1.058 176.002 174.900 0.074 0.000 1.570 288 G CA 0.508 45.654 45.100 0.077 0.000 1.072 288 G HN 0.606 nan 8.290 nan 0.000 0.681 289 T N -1.846 112.756 114.554 0.079 0.000 3.004 289 T HA 0.582 4.932 4.350 0.000 0.000 0.266 289 T C 0.873 175.615 174.700 0.069 0.000 0.986 289 T CA 0.430 62.567 62.100 0.062 0.000 0.902 289 T CB 0.345 69.239 68.868 0.044 0.000 1.118 289 T HN 0.345 nan 8.240 nan 0.000 0.522 290 M N 2.349 122.006 119.600 0.094 0.000 2.120 290 M HA 0.432 4.912 4.480 0.000 0.000 0.354 290 M C -0.198 176.154 176.300 0.087 0.000 1.287 290 M CA -1.131 54.217 55.300 0.080 0.000 1.103 290 M CB 0.630 33.273 32.600 0.073 0.000 1.623 290 M HN 0.234 nan 8.290 nan 0.000 0.471 291 L N 4.613 125.872 121.223 0.060 0.000 2.410 291 L HA 0.222 4.562 4.340 0.000 0.000 0.273 291 L C 0.106 176.992 176.870 0.027 0.000 1.144 291 L CA -0.445 54.426 54.840 0.052 0.000 0.863 291 L CB 0.408 42.497 42.059 0.050 0.000 1.140 291 L HN 0.526 nan 8.230 nan 0.000 0.463 292 V N 0.796 120.708 119.914 -0.004 0.000 2.769 292 V HA 0.429 4.549 4.120 0.000 0.000 0.312 292 V C -0.667 175.429 176.094 0.002 0.000 1.058 292 V CA -1.110 61.154 62.300 -0.060 0.000 0.952 292 V CB 1.535 33.188 31.823 -0.284 0.000 1.019 292 V HN 0.796 nan 8.190 nan 0.000 0.445 293 W N 4.201 125.429 121.300 -0.120 0.000 2.303 293 W HA 0.601 5.261 4.660 0.000 0.000 0.318 293 W C 0.290 176.752 176.519 -0.094 0.000 1.362 293 W CA 0.653 57.947 57.345 -0.085 0.000 1.234 293 W CB 0.826 30.243 29.460 -0.072 0.000 1.248 293 W HN 0.995 nan 8.180 nan 0.000 0.546 294 S N 4.316 119.415 115.700 -1.000 0.000 2.536 294 S HA 0.584 5.054 4.470 0.000 0.000 0.287 294 S C -1.101 172.823 174.600 -1.127 0.000 1.101 294 S CA -1.138 56.469 58.200 -0.988 0.000 0.950 294 S CB 2.089 64.988 63.200 -0.502 0.000 1.056 294 S HN 0.638 nan 8.310 nan 0.000 0.481 295 E N 0.917 120.573 120.200 -0.908 0.000 2.195 295 E HA 0.437 4.787 4.350 0.000 0.000 0.271 295 E C -1.164 175.261 176.600 -0.291 0.000 0.923 295 E CA -0.979 55.130 56.400 -0.486 0.000 0.790 295 E CB 1.885 31.389 29.700 -0.327 0.000 1.155 295 E HN 0.532 nan 8.360 nan 0.000 0.402 296 L N 3.496 124.610 121.223 -0.182 0.000 2.367 296 L HA 0.188 4.528 4.340 0.000 0.000 0.275 296 L C 0.168 177.005 176.870 -0.056 0.000 1.129 296 L CA 0.718 55.495 54.840 -0.106 0.000 0.839 296 L CB 0.359 42.377 42.059 -0.068 0.000 1.133 296 L HN 0.723 nan 8.230 nan 0.000 0.453 297 I N 1.762 122.320 120.570 -0.020 0.000 2.947 297 I HA 0.098 4.268 4.170 0.000 0.000 0.263 297 I C 0.589 176.714 176.117 0.014 0.000 1.130 297 I CA 0.914 62.215 61.300 0.001 0.000 1.448 297 I CB 0.293 38.301 38.000 0.013 0.000 1.222 297 I HN 0.793 nan 8.210 nan 0.000 0.453 298 T N -3.270 111.301 114.554 0.027 0.000 2.762 298 T HA 0.327 4.677 4.350 0.000 0.000 0.301 298 T C -2.519 172.162 174.700 -0.033 0.000 1.299 298 T CA -1.384 60.721 62.100 0.008 0.000 1.005 298 T CB 1.363 70.249 68.868 0.031 0.000 1.377 298 T HN -0.315 nan 8.240 nan 0.000 0.504 299 P HA 0.024 nan 4.420 nan 0.000 0.234 299 P C 0.510 177.349 177.300 -0.767 0.000 1.162 299 P CA 1.006 63.887 63.100 -0.365 0.000 0.759 299 P CB -0.170 31.249 31.700 -0.470 0.000 0.813 300 H N -2.697 116.207 119.070 -0.276 0.000 3.052 300 H HA 0.605 5.162 4.556 0.000 0.000 0.257 300 H C 0.161 175.357 175.328 -0.219 0.000 1.193 300 H CA -0.113 55.649 56.048 -0.475 0.000 1.072 300 H CB 1.055 30.648 29.762 -0.282 0.000 1.685 300 H HN -0.018 nan 8.280 nan 0.000 0.630 301 A N 1.329 124.244 122.820 0.157 0.000 2.513 301 A HA 0.597 4.917 4.320 0.000 0.000 0.296 301 A C -1.153 176.560 177.584 0.215 0.000 1.052 301 A CA -0.492 51.686 52.037 0.235 0.000 0.714 301 A CB 1.261 20.326 19.000 0.108 0.000 1.279 301 A HN 0.154 nan 8.150 nan 0.000 0.397 302 I N 1.847 122.493 120.570 0.126 0.000 2.466 302 I HA 0.459 4.629 4.170 0.000 0.000 0.289 302 I C 0.233 176.290 176.117 -0.101 0.000 1.026 302 I CA -0.556 60.699 61.300 -0.074 0.000 1.078 302 I CB 2.030 39.864 38.000 -0.277 0.000 1.249 302 I HN 0.755 nan 8.210 nan 0.000 0.429 303 R N 6.171 126.581 120.500 -0.150 0.000 2.265 303 R HA 0.631 4.971 4.340 0.000 0.000 0.314 303 R C -0.893 175.247 176.300 -0.266 0.000 1.053 303 R CA -0.321 55.694 56.100 -0.141 0.000 0.931 303 R CB 1.182 31.426 30.300 -0.093 0.000 1.024 303 R HN 0.592 nan 8.270 nan 0.000 0.457 304 V N 1.154 120.966 119.914 -0.169 0.000 3.126 304 V HA 0.528 4.648 4.120 0.000 0.000 0.314 304 V C -1.290 174.763 176.094 -0.067 0.000 1.138 304 V CA -1.006 61.176 62.300 -0.195 0.000 1.034 304 V CB 1.959 33.656 31.823 -0.209 0.000 1.075 304 V HN 0.843 nan 8.190 nan 0.000 0.442 305 Q N 1.723 121.510 119.800 -0.021 0.000 2.327 305 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 305 Q C -0.119 175.744 176.000 -0.227 0.000 1.022 305 Q CA -0.359 55.433 55.803 -0.019 0.000 0.773 305 Q CB 1.647 30.473 28.738 0.148 0.000 1.251 305 Q HN 1.182 nan 8.270 nan 0.000 0.457 306 T N 2.441 116.815 114.554 -0.299 0.000 2.946 306 T HA 0.288 4.638 4.350 0.000 0.000 0.311 306 T C -2.331 172.274 174.700 -0.160 0.000 1.063 306 T CA -1.007 60.846 62.100 -0.411 0.000 1.139 306 T CB 0.400 69.101 68.868 -0.277 0.000 0.994 306 T HN 0.380 nan 8.240 nan 0.000 0.547 307 P HA 0.445 nan 4.420 nan 0.000 0.279 307 P C -2.666 174.673 177.300 0.065 0.000 1.252 307 P CA -2.135 60.946 63.100 -0.032 0.000 0.811 307 P CB -0.236 31.430 31.700 -0.056 0.000 1.035 308 P HA 0.307 nan 4.420 nan 0.000 0.274 308 P C -0.473 176.733 177.300 -0.157 0.000 1.231 308 P CA -0.017 63.069 63.100 -0.025 0.000 0.790 308 P CB 0.649 32.310 31.700 -0.065 0.000 0.951 309 R N 1.189 121.557 120.500 -0.220 0.000 2.651 309 R HA 0.286 4.626 4.340 0.000 0.000 0.278 309 R C 0.662 176.825 176.300 -0.227 0.000 1.010 309 R CA -0.619 55.294 56.100 -0.311 0.000 0.896 309 R CB 1.379 31.322 30.300 -0.595 0.000 1.211 309 R HN 0.615 nan 8.270 nan 0.000 0.456 310 H N 0.930 119.968 119.070 -0.053 0.000 2.355 310 H HA 0.197 4.753 4.556 0.000 0.000 0.303 310 H C 0.420 175.745 175.328 -0.005 0.000 1.061 310 H CA 0.984 57.025 56.048 -0.012 0.000 1.368 310 H CB 0.485 30.244 29.762 -0.005 0.000 1.412 310 H HN 0.254 nan 8.280 nan 0.000 0.523 311 I N 3.330 123.958 120.570 0.097 0.000 2.337 311 I HA 0.143 4.313 4.170 0.000 0.000 0.291 311 I C -1.895 174.242 176.117 0.033 0.000 1.046 311 I CA -1.693 59.644 61.300 0.061 0.000 1.324 311 I CB 1.065 39.095 38.000 0.049 0.000 1.409 311 I HN -0.007 nan 8.210 nan 0.000 0.494 312 P HA 0.554 nan 4.420 nan 0.000 0.277 312 P C 0.154 177.527 177.300 0.123 0.000 1.276 312 P CA -0.176 63.003 63.100 0.131 0.000 0.788 312 P CB 0.607 32.387 31.700 0.134 0.000 1.114 313 G N -2.076 106.810 108.800 0.143 0.000 2.631 313 G HA2 -0.096 3.865 3.960 0.000 0.000 0.504 313 G HA3 -0.096 3.865 3.960 0.000 0.000 0.504 313 G C -0.886 174.091 174.900 0.127 0.000 1.306 313 G CA -0.679 44.479 45.100 0.097 0.000 0.897 313 G HN 0.462 nan 8.290 nan 0.000 0.520 314 V N 0.205 120.161 119.914 0.069 0.000 2.599 314 V HA 0.390 4.510 4.120 0.000 0.000 0.300 314 V C 1.305 177.462 176.094 0.104 0.000 1.034 314 V CA 0.605 62.943 62.300 0.063 0.000 1.115 314 V CB 0.741 32.575 31.823 0.018 0.000 0.934 314 V HN 1.888 nan 8.190 nan 0.000 0.485 315 V N 4.337 124.337 119.914 0.145 0.000 2.769 315 V HA 0.628 4.748 4.120 0.000 0.000 0.312 315 V C -0.284 175.810 176.094 0.000 0.000 1.061 315 V CA -0.668 61.697 62.300 0.108 0.000 0.931 315 V CB 2.121 34.071 31.823 0.210 0.000 1.010 315 V HN 0.931 nan 8.190 nan 0.000 0.433 316 E N 4.046 124.231 120.200 -0.024 0.000 2.146 316 E HA 0.494 4.844 4.350 0.000 0.000 0.282 316 E C -0.907 175.622 176.600 -0.118 0.000 0.989 316 E CA -0.620 55.745 56.400 -0.059 0.000 0.799 316 E CB 2.041 31.730 29.700 -0.019 0.000 1.088 316 E HN 0.655 nan 8.360 nan 0.000 0.397 317 V N 3.546 123.350 119.914 -0.184 0.000 2.509 317 V HA 0.309 4.429 4.120 0.000 0.000 0.284 317 V C 0.318 176.372 176.094 -0.065 0.000 1.047 317 V CA -0.178 61.993 62.300 -0.216 0.000 0.952 317 V CB 1.184 32.804 31.823 -0.339 0.000 0.988 317 V HN 0.834 nan 8.190 nan 0.000 0.469 318 T N 3.012 117.560 114.554 -0.011 0.000 2.864 318 T HA 0.779 5.130 4.350 0.000 0.000 0.299 318 T C -0.911 173.815 174.700 0.043 0.000 1.166 318 T CA -0.870 61.248 62.100 0.029 0.000 1.007 318 T CB 1.626 70.519 68.868 0.042 0.000 1.219 318 T HN 0.305 nan 8.240 nan 0.000 0.506 319 L N 1.587 122.862 121.223 0.088 0.000 2.342 319 L HA 0.852 5.192 4.340 0.000 0.000 0.271 319 L C -0.102 176.932 176.870 0.273 0.000 1.008 319 L CA -0.942 53.962 54.840 0.106 0.000 0.818 319 L CB 2.114 44.180 42.059 0.011 0.000 1.296 319 L HN 1.032 nan 8.230 nan 0.000 0.427 320 S N 0.824 116.679 115.700 0.258 0.000 2.546 320 S HA 0.610 5.081 4.470 0.000 0.000 0.272 320 S C -1.592 173.245 174.600 0.395 0.000 1.140 320 S CA -0.702 57.662 58.200 0.274 0.000 0.920 320 S CB 1.806 65.076 63.200 0.117 0.000 1.083 320 S HN 0.528 nan 8.310 nan 0.000 0.476 321 Y N 2.438 122.915 120.300 0.295 0.000 2.315 321 Y HA 0.474 5.024 4.550 0.000 0.000 0.324 321 Y C -0.578 175.425 175.900 0.172 0.000 1.062 321 Y CA -0.871 57.401 58.100 0.288 0.000 1.159 321 Y CB 1.001 39.763 38.460 0.503 0.000 1.145 321 Y HN 1.006 nan 8.280 nan 0.000 0.442 322 K N 4.780 125.039 120.400 -0.235 0.000 3.619 322 K HA -0.250 4.070 4.320 0.000 0.000 0.275 322 K C 0.804 177.331 176.600 -0.121 0.000 0.993 322 K CA 0.936 57.067 56.287 -0.261 0.000 0.787 322 K CB -1.467 30.773 32.500 -0.434 0.000 1.431 322 K HN 0.941 nan 8.250 nan 0.000 0.451 323 S N -1.920 113.740 115.700 -0.067 0.000 1.980 323 S HA -0.310 4.160 4.470 0.000 0.000 0.219 323 S C 0.672 175.218 174.600 -0.090 0.000 1.055 323 S CA 2.048 60.212 58.200 -0.060 0.000 1.668 323 S CB -0.667 62.497 63.200 -0.060 0.000 2.236 323 S HN 0.644 nan 8.310 nan 0.000 0.569 324 K N 3.705 124.036 120.400 -0.116 0.000 2.491 324 K HA 0.161 4.481 4.320 0.000 0.000 0.279 324 K C 0.009 176.362 176.600 -0.411 0.000 1.026 324 K CA 0.840 56.989 56.287 -0.230 0.000 1.070 324 K CB 0.235 32.630 32.500 -0.175 0.000 0.887 324 K HN 0.474 nan 8.250 nan 0.000 0.481 325 Q N 2.802 122.296 119.800 -0.510 0.000 2.297 325 Q HA 0.524 4.864 4.340 0.000 0.000 0.268 325 Q C -1.101 174.460 176.000 -0.731 0.000 1.045 325 Q CA -0.899 54.623 55.803 -0.468 0.000 0.861 325 Q CB 0.943 29.574 28.738 -0.178 0.000 1.344 325 Q HN 0.548 nan 8.270 nan 0.000 0.452 326 F N -0.971 119.006 119.950 0.044 0.000 2.599 326 F HA 0.330 4.857 4.527 0.000 0.000 0.311 326 F C 0.250 176.065 175.800 0.025 0.000 1.076 326 F CA -0.698 57.327 58.000 0.041 0.000 0.937 326 F CB 1.579 40.606 39.000 0.046 0.000 1.282 326 F HN 0.761 nan 8.300 nan 0.000 0.460 327 C N 0.928 120.368 119.300 0.233 0.000 4.497 327 C HA -0.184 4.276 4.460 0.000 0.000 0.268 327 C C 2.143 177.181 174.990 0.079 0.000 1.343 327 C CA 0.121 59.220 59.018 0.135 0.000 1.742 327 C CB -1.865 25.946 27.740 0.118 0.000 1.450 327 C HN 0.871 nan 8.230 nan 0.000 0.733 328 K N 1.011 121.450 120.400 0.065 0.000 2.288 328 K HA 0.038 4.358 4.320 0.000 0.000 0.201 328 K C 2.021 178.641 176.600 0.032 0.000 1.048 328 K CA 1.524 57.833 56.287 0.035 0.000 0.956 328 K CB -0.535 31.975 32.500 0.018 0.000 0.746 328 K HN 0.741 nan 8.250 nan 0.000 0.461 329 G N 0.176 109.002 108.800 0.043 0.000 2.408 329 G HA2 -0.092 3.868 3.960 0.000 0.000 0.217 329 G HA3 -0.092 3.868 3.960 0.000 0.000 0.217 329 G C 0.369 175.289 174.900 0.033 0.000 1.150 329 G CA 0.829 45.951 45.100 0.037 0.000 0.776 329 G HN 0.330 nan 8.290 nan 0.000 0.542 330 A N 0.413 123.257 122.820 0.040 0.000 3.156 330 A HA 0.668 4.988 4.320 0.000 0.000 0.311 330 A C -2.783 174.821 177.584 0.033 0.000 1.129 330 A CA -0.959 51.097 52.037 0.033 0.000 0.809 330 A CB 1.203 20.223 19.000 0.034 0.000 1.257 330 A HN 0.120 nan 8.150 nan 0.000 0.491 331 P HA 0.402 nan 4.420 nan 0.000 0.272 331 P C 0.694 177.996 177.300 0.003 0.000 1.240 331 P CA 0.128 63.235 63.100 0.012 0.000 0.791 331 P CB 0.841 32.541 31.700 0.001 0.000 0.978 332 G N 0.823 109.615 108.800 -0.013 0.000 2.451 332 G HA2 0.539 4.499 3.960 0.000 0.000 0.303 332 G HA3 0.539 4.499 3.960 0.000 0.000 0.303 332 G C -0.731 174.139 174.900 -0.050 0.000 1.166 332 G CA -0.655 44.432 45.100 -0.022 0.000 0.884 332 G HN 0.346 nan 8.290 nan 0.000 0.514 333 R N -0.242 120.238 120.500 -0.033 0.000 2.621 333 R HA 0.468 4.808 4.340 0.000 0.000 0.292 333 R C -1.847 174.455 176.300 0.002 0.000 0.969 333 R CA -0.651 55.429 56.100 -0.033 0.000 0.887 333 R CB 2.501 32.784 30.300 -0.029 0.000 1.180 333 R HN 0.465 nan 8.270 nan 0.000 0.450 334 F N 2.127 121.965 119.950 -0.188 0.000 2.547 334 F HA 0.407 4.934 4.527 0.000 0.000 0.316 334 F C -1.051 174.669 175.800 -0.133 0.000 1.121 334 F CA -0.810 57.073 58.000 -0.194 0.000 0.911 334 F CB 1.675 40.494 39.000 -0.301 0.000 1.179 334 F HN 0.121 nan 8.300 nan 0.000 0.443 335 V N 6.908 126.390 119.914 -0.720 0.000 2.328 335 V HA 0.249 4.369 4.120 0.000 0.000 0.278 335 V C -0.675 175.127 176.094 -0.486 0.000 1.021 335 V CA -0.635 61.419 62.300 -0.410 0.000 0.838 335 V CB 0.431 32.059 31.823 -0.326 0.000 0.999 335 V HN 0.624 nan 8.190 nan 0.000 0.447 336 Y N 2.636 122.888 120.300 -0.080 0.000 2.304 336 Y HA 0.501 5.051 4.550 0.000 0.000 0.327 336 Y C 1.046 176.931 175.900 -0.024 0.000 1.209 336 Y CA 0.118 58.234 58.100 0.028 0.000 1.299 336 Y CB 1.443 40.008 38.460 0.176 0.000 1.249 336 Y HN 0.567 nan 8.280 nan 0.000 0.519 337 T N 1.868 116.504 114.554 0.136 0.000 2.893 337 T HA 0.731 5.081 4.350 0.000 0.000 0.291 337 T C -0.862 174.036 174.700 0.331 0.000 1.028 337 T CA -0.889 61.272 62.100 0.102 0.000 0.995 337 T CB 1.499 70.264 68.868 -0.172 0.000 1.051 337 T HN 0.701 nan 8.240 nan 0.000 0.470 338 A N 2.002 125.016 122.820 0.322 0.000 2.305 338 A HA 0.650 4.970 4.320 0.000 0.000 0.322 338 A C 1.004 178.838 177.584 0.417 0.000 1.187 338 A CA -0.680 51.571 52.037 0.356 0.000 0.825 338 A CB 0.369 19.506 19.000 0.228 0.000 1.164 338 A HN 0.993 nan 8.150 nan 0.000 0.498 339 L N 1.339 122.773 121.223 0.352 0.000 2.549 339 L HA -0.132 4.208 4.340 0.000 0.000 0.229 339 L C 1.003 177.984 176.870 0.185 0.000 1.158 339 L CA 1.167 56.129 54.840 0.203 0.000 0.842 339 L CB -0.205 41.771 42.059 -0.138 0.000 0.952 339 L HN 0.909 nan 8.230 nan 0.000 0.452 340 N N -1.576 117.228 118.700 0.174 0.000 2.250 340 N HA 0.015 4.755 4.740 0.000 0.000 0.190 340 N C -0.222 175.376 175.510 0.145 0.000 1.116 340 N CA -0.266 52.865 53.050 0.135 0.000 0.881 340 N CB 0.230 38.775 38.487 0.098 0.000 1.006 340 N HN 0.174 nan 8.380 nan 0.000 0.491 341 E N 2.151 122.449 120.200 0.163 0.000 2.868 341 E HA -0.084 4.266 4.350 0.000 0.000 0.246 341 E C -1.653 175.033 176.600 0.142 0.000 0.962 341 E CA -0.773 55.710 56.400 0.139 0.000 0.955 341 E CB 0.282 30.068 29.700 0.143 0.000 0.903 341 E HN 0.227 nan 8.360 nan 0.000 0.524 342 P HA -0.270 nan 4.420 nan 0.000 0.217 342 P C 1.400 178.791 177.300 0.153 0.000 1.151 342 P CA 1.679 64.853 63.100 0.123 0.000 0.849 342 P CB -0.060 31.680 31.700 0.066 0.000 0.787 343 T N -2.208 112.417 114.554 0.118 0.000 2.680 343 T HA -0.239 4.111 4.350 0.000 0.000 0.268 343 T C 1.788 176.581 174.700 0.154 0.000 1.033 343 T CA 1.509 63.684 62.100 0.125 0.000 1.152 343 T CB -1.266 67.655 68.868 0.088 0.000 0.859 343 T HN 0.107 nan 8.240 nan 0.000 0.452 344 I N 0.933 121.598 120.570 0.158 0.000 2.385 344 I HA -0.030 4.141 4.170 0.000 0.000 0.244 344 I C 2.725 178.973 176.117 0.219 0.000 1.089 344 I CA 1.080 62.472 61.300 0.154 0.000 1.410 344 I CB -0.252 37.886 38.000 0.230 0.000 1.117 344 I HN 0.159 nan 8.210 nan 0.000 0.429 345 D N 0.271 120.841 120.400 0.283 0.000 2.271 345 D HA -0.267 4.373 4.640 0.000 0.000 0.207 345 D C 1.867 178.343 176.300 0.293 0.000 0.983 345 D CA 1.336 55.527 54.000 0.318 0.000 0.878 345 D CB 0.139 41.065 40.800 0.210 0.000 0.920 345 D HN 0.371 nan 8.370 nan 0.000 0.479 346 Y N 0.388 120.754 120.300 0.111 0.000 2.365 346 Y HA 0.126 4.676 4.550 0.000 0.000 0.293 346 Y C 2.224 178.151 175.900 0.045 0.000 1.119 346 Y CA 1.624 59.766 58.100 0.070 0.000 1.203 346 Y CB -0.451 38.034 38.460 0.043 0.000 1.026 346 Y HN -0.089 nan 8.280 nan 0.000 0.549 347 G N -0.215 108.517 108.800 -0.113 0.000 2.418 347 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 347 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 347 G C 1.433 176.174 174.900 -0.264 0.000 1.158 347 G CA 0.988 45.918 45.100 -0.284 0.000 0.771 347 G HN 0.412 nan 8.290 nan 0.000 0.545 348 F N 0.962 120.876 119.950 -0.061 0.000 2.234 348 F HA -0.004 4.523 4.527 0.000 0.000 0.299 348 F C 3.045 178.804 175.800 -0.069 0.000 1.087 348 F CA 1.335 59.307 58.000 -0.047 0.000 1.340 348 F CB -0.327 38.664 39.000 -0.016 0.000 1.031 348 F HN 0.185 nan 8.300 nan 0.000 0.500 349 Q N -0.304 119.552 119.800 0.093 0.000 2.119 349 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 349 Q C 2.324 178.286 176.000 -0.063 0.000 0.972 349 Q CA 1.229 57.049 55.803 0.027 0.000 0.847 349 Q CB -0.191 28.583 28.738 0.060 0.000 0.903 349 Q HN 0.404 nan 8.270 nan 0.000 0.433 350 R N 0.455 120.834 120.500 -0.200 0.000 2.082 350 R HA -0.124 4.217 4.340 0.000 0.000 0.234 350 R C 2.369 178.610 176.300 -0.099 0.000 1.136 350 R CA 1.265 57.245 56.100 -0.199 0.000 0.935 350 R CB -0.508 29.604 30.300 -0.313 0.000 0.842 350 R HN 0.225 nan 8.270 nan 0.000 0.430 351 L N 0.712 121.887 121.223 -0.081 0.000 2.081 351 L HA -0.260 4.080 4.340 0.000 0.000 0.212 351 L C 2.729 179.597 176.870 -0.004 0.000 1.080 351 L CA 1.265 56.085 54.840 -0.033 0.000 0.754 351 L CB -0.419 41.637 42.059 -0.005 0.000 0.893 351 L HN 0.237 nan 8.230 nan 0.000 0.433 352 Q N 1.442 121.251 119.800 0.014 0.000 2.061 352 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 352 Q C 1.858 177.855 176.000 -0.006 0.000 0.984 352 Q CA 1.963 57.775 55.803 0.015 0.000 0.846 352 Q CB -0.082 28.671 28.738 0.025 0.000 0.902 352 Q HN 0.559 nan 8.270 nan 0.000 0.421 353 K N -1.377 119.015 120.400 -0.013 0.000 2.458 353 K HA 0.109 4.429 4.320 0.000 0.000 0.194 353 K C 0.654 177.241 176.600 -0.022 0.000 1.024 353 K CA 0.630 56.908 56.287 -0.015 0.000 1.108 353 K CB 0.703 33.197 32.500 -0.010 0.000 0.846 353 K HN 0.087 nan 8.250 nan 0.000 0.518 354 V N 0.249 120.146 119.914 -0.028 0.000 3.350 354 V HA 0.117 4.238 4.120 0.000 0.000 0.246 354 V C 0.665 176.738 176.094 -0.035 0.000 1.363 354 V CA -0.395 61.887 62.300 -0.031 0.000 1.162 354 V CB 0.330 32.131 31.823 -0.036 0.000 0.947 354 V HN 0.226 nan 8.190 nan 0.000 0.454 355 I N 3.235 123.784 120.570 -0.035 0.000 2.668 355 I HA 0.135 4.305 4.170 0.000 0.000 0.285 355 I C -1.996 174.071 176.117 -0.082 0.000 1.168 355 I CA -1.892 59.381 61.300 -0.045 0.000 1.424 355 I CB -0.053 37.929 38.000 -0.030 0.000 1.377 355 I HN 0.155 nan 8.210 nan 0.000 0.560 356 P HA 0.063 nan 4.420 nan 0.000 0.265 356 P C -0.154 176.949 177.300 -0.328 0.000 1.187 356 P CA 0.033 63.028 63.100 -0.174 0.000 0.766 356 P CB 0.456 32.065 31.700 -0.152 0.000 0.820 357 R N 2.642 122.977 120.500 -0.275 0.000 2.407 357 R HA 0.421 4.761 4.340 0.000 0.000 0.303 357 R C 0.092 176.235 176.300 -0.262 0.000 0.981 357 R CA -0.452 55.498 56.100 -0.251 0.000 0.905 357 R CB 0.916 31.157 30.300 -0.098 0.000 1.099 357 R HN 0.643 nan 8.270 nan 0.000 0.459 358 H N 1.255 120.327 119.070 0.005 0.000 2.710 358 H HA 0.413 4.969 4.556 0.000 0.000 0.361 358 H C -2.059 173.271 175.328 0.003 0.000 1.175 358 H CA -2.505 53.545 56.048 0.004 0.000 1.206 358 H CB 0.883 30.648 29.762 0.005 0.000 1.750 358 H HN 0.189 nan 8.280 nan 0.000 0.553 359 P HA 0.138 nan 4.420 nan 0.000 0.262 359 P C 0.638 177.975 177.300 0.062 0.000 1.199 359 P CA 0.935 64.078 63.100 0.072 0.000 0.763 359 P CB 0.177 31.904 31.700 0.046 0.000 0.790 360 G N 2.051 110.877 108.800 0.043 0.000 2.131 360 G HA2 -0.166 3.794 3.960 0.000 0.000 0.201 360 G HA3 -0.166 3.794 3.960 0.000 0.000 0.201 360 G C -0.391 174.529 174.900 0.032 0.000 1.000 360 G CA -0.614 44.505 45.100 0.032 0.000 0.680 360 G HN 0.466 nan 8.290 nan 0.000 0.514 361 D N 1.667 122.088 120.400 0.034 0.000 2.325 361 D HA 0.478 5.118 4.640 0.000 0.000 0.251 361 D C -1.245 175.060 176.300 0.008 0.000 1.196 361 D CA -0.818 53.196 54.000 0.022 0.000 0.866 361 D CB 1.060 41.867 40.800 0.011 0.000 1.101 361 D HN 0.153 nan 8.370 nan 0.000 0.476 362 P HA -0.070 nan 4.420 nan 0.000 0.271 362 P C 1.064 178.361 177.300 -0.005 0.000 1.228 362 P CA -0.123 62.976 63.100 -0.002 0.000 0.797 362 P CB 0.848 32.544 31.700 -0.006 0.000 0.914 363 E N 0.652 120.848 120.200 -0.006 0.000 2.065 363 E HA -0.235 4.115 4.350 0.000 0.000 0.201 363 E C 0.578 177.173 176.600 -0.009 0.000 1.016 363 E CA 1.214 57.610 56.400 -0.007 0.000 0.818 363 E CB 0.114 29.810 29.700 -0.007 0.000 0.749 363 E HN 0.421 nan 8.360 nan 0.000 0.453 364 R N -0.286 120.206 120.500 -0.012 0.000 2.670 364 R HA 0.438 4.779 4.340 0.000 0.000 0.289 364 R C -1.054 175.235 176.300 -0.019 0.000 0.965 364 R CA -0.787 55.304 56.100 -0.015 0.000 0.899 364 R CB 0.964 31.255 30.300 -0.016 0.000 1.173 364 R HN -0.096 nan 8.270 nan 0.000 0.456 365 L N 3.348 124.560 121.223 -0.017 0.000 2.380 365 L HA 0.389 4.730 4.340 0.000 0.000 0.273 365 L C -1.908 174.942 176.870 -0.034 0.000 1.138 365 L CA -2.004 52.826 54.840 -0.018 0.000 0.832 365 L CB 0.512 42.566 42.059 -0.008 0.000 1.124 365 L HN 0.498 nan 8.230 nan 0.000 0.454 366 P HA 0.053 nan 4.420 nan 0.000 0.272 366 P C 0.095 177.335 177.300 -0.101 0.000 1.248 366 P CA -0.289 62.763 63.100 -0.080 0.000 0.799 366 P CB 0.609 32.271 31.700 -0.063 0.000 0.997 367 K N 0.315 120.598 120.400 -0.195 0.000 2.076 367 K HA -0.119 4.201 4.320 0.000 0.000 0.204 367 K C 1.752 178.330 176.600 -0.037 0.000 1.051 367 K CA 1.478 57.603 56.287 -0.270 0.000 0.949 367 K CB -0.214 31.876 32.500 -0.682 0.000 0.726 367 K HN 0.408 nan 8.250 nan 0.000 0.443 368 E N 0.961 121.133 120.200 -0.047 0.000 2.085 368 E HA -0.156 4.195 4.350 0.000 0.000 0.194 368 E C 1.996 178.621 176.600 0.042 0.000 0.994 368 E CA 1.097 57.505 56.400 0.014 0.000 0.801 368 E CB -0.480 29.215 29.700 -0.008 0.000 0.743 368 E HN -0.014 nan 8.360 nan 0.000 0.453 369 V N 0.994 120.922 119.914 0.024 0.000 2.343 369 V HA -0.228 3.892 4.120 0.000 0.000 0.247 369 V C 2.246 178.374 176.094 0.056 0.000 1.051 369 V CA 1.450 63.772 62.300 0.037 0.000 1.036 369 V CB -0.517 31.319 31.823 0.022 0.000 0.654 369 V HN 0.234 nan 8.190 nan 0.000 0.451 370 L N -0.799 120.468 121.223 0.074 0.000 2.017 370 L HA -0.176 4.164 4.340 0.000 0.000 0.208 370 L C 2.434 179.373 176.870 0.115 0.000 1.073 370 L CA 1.527 56.430 54.840 0.105 0.000 0.745 370 L CB -0.479 41.690 42.059 0.182 0.000 0.894 370 L HN 0.301 nan 8.230 nan 0.000 0.432 371 L N -0.215 121.102 121.223 0.156 0.000 1.994 371 L HA -0.270 4.070 4.340 0.000 0.000 0.208 371 L C 2.729 179.649 176.870 0.084 0.000 1.071 371 L CA 1.490 56.408 54.840 0.130 0.000 0.745 371 L CB -0.645 41.513 42.059 0.166 0.000 0.892 371 L HN 0.286 nan 8.230 nan 0.000 0.431 372 K N 0.710 121.156 120.400 0.077 0.000 1.987 372 K HA -0.234 4.086 4.320 0.000 0.000 0.216 372 K C 2.287 178.923 176.600 0.060 0.000 1.051 372 K CA 1.794 58.118 56.287 0.063 0.000 0.942 372 K CB -0.156 32.378 32.500 0.057 0.000 0.722 372 K HN 0.180 nan 8.250 nan 0.000 0.444 373 R N 0.033 120.570 120.500 0.061 0.000 2.127 373 R HA -0.131 4.209 4.340 0.000 0.000 0.238 373 R C 2.429 178.758 176.300 0.047 0.000 1.134 373 R CA 1.135 57.271 56.100 0.060 0.000 0.975 373 R CB -0.395 29.936 30.300 0.052 0.000 0.865 373 R HN 0.364 nan 8.270 nan 0.000 0.447 374 A N 1.426 124.271 122.820 0.042 0.000 1.877 374 A HA -0.102 4.218 4.320 0.000 0.000 0.216 374 A C 2.409 180.016 177.584 0.038 0.000 1.186 374 A CA 1.657 53.712 52.037 0.030 0.000 0.620 374 A CB -0.624 18.388 19.000 0.020 0.000 0.822 374 A HN 0.381 nan 8.150 nan 0.000 0.443 375 A N -0.004 122.844 122.820 0.047 0.000 1.933 375 A HA -0.158 4.162 4.320 0.000 0.000 0.218 375 A C 1.732 179.351 177.584 0.058 0.000 1.175 375 A CA 1.875 53.944 52.037 0.053 0.000 0.628 375 A CB -0.567 18.464 19.000 0.052 0.000 0.814 375 A HN 0.472 nan 8.150 nan 0.000 0.444 376 D N 0.190 120.623 120.400 0.054 0.000 2.097 376 D HA -0.116 4.524 4.640 0.000 0.000 0.195 376 D C 1.902 178.238 176.300 0.060 0.000 0.989 376 D CA 1.142 55.175 54.000 0.055 0.000 0.827 376 D CB -0.400 40.433 40.800 0.056 0.000 0.966 376 D HN 0.448 nan 8.370 nan 0.000 0.456 377 L N 0.249 121.505 121.223 0.055 0.000 2.093 377 L HA -0.104 4.236 4.340 0.000 0.000 0.208 377 L C 2.493 179.394 176.870 0.052 0.000 1.085 377 L CA 0.427 55.296 54.840 0.048 0.000 0.755 377 L CB -0.179 41.900 42.059 0.033 0.000 0.904 377 L HN -0.071 nan 8.230 nan 0.000 0.435 378 V N -0.264 119.685 119.914 0.059 0.000 2.358 378 V HA -0.272 3.848 4.120 0.000 0.000 0.246 378 V C 2.432 178.626 176.094 0.166 0.000 1.047 378 V CA 1.871 64.215 62.300 0.074 0.000 1.035 378 V CB -0.361 31.506 31.823 0.073 0.000 0.658 378 V HN 0.476 nan 8.190 nan 0.000 0.452 379 E N 0.216 120.522 120.200 0.176 0.000 2.150 379 E HA -0.184 4.166 4.350 0.000 0.000 0.193 379 E C 2.179 178.919 176.600 0.235 0.000 0.985 379 E CA 1.120 57.655 56.400 0.226 0.000 0.814 379 E CB -0.183 29.567 29.700 0.084 0.000 0.752 379 E HN 0.579 nan 8.360 nan 0.000 0.466 380 A N 0.709 123.612 122.820 0.139 0.000 2.067 380 A HA -0.098 4.222 4.320 0.000 0.000 0.219 380 A C 2.061 179.710 177.584 0.108 0.000 1.158 380 A CA 0.644 52.744 52.037 0.105 0.000 0.661 380 A CB -0.423 18.616 19.000 0.066 0.000 0.801 380 A HN 0.293 nan 8.150 nan 0.000 0.452 381 L N -1.601 119.679 121.223 0.095 0.000 2.201 381 L HA -0.099 4.242 4.340 0.000 0.000 0.212 381 L C 0.326 177.178 176.870 -0.029 0.000 1.105 381 L CA 0.108 54.947 54.840 -0.002 0.000 0.775 381 L CB -0.541 41.465 42.059 -0.088 0.000 0.913 381 L HN 0.387 nan 8.230 nan 0.000 0.440 382 Y N 0.413 120.714 120.300 0.002 0.000 2.721 382 Y HA 0.163 4.714 4.550 0.000 0.000 0.329 382 Y C 1.425 177.327 175.900 0.002 0.000 1.211 382 Y CA 0.997 59.098 58.100 0.002 0.000 1.512 382 Y CB 0.318 38.779 38.460 0.002 0.000 1.249 382 Y HN 0.214 nan 8.280 nan 0.000 0.549 383 G N 2.329 111.190 108.800 0.101 0.000 2.157 383 G HA2 -0.205 3.756 3.960 0.000 0.000 0.239 383 G HA3 -0.205 3.756 3.960 0.000 0.000 0.239 383 G C -0.205 174.712 174.900 0.027 0.000 0.982 383 G CA -0.209 44.930 45.100 0.066 0.000 0.650 383 G HN 0.366 nan 8.290 nan 0.000 0.527 392 I N 2.357 122.929 120.570 0.003 0.000 6.532 392 I HA -0.269 3.901 4.170 0.000 0.000 0.126 392 I C -1.262 174.857 176.117 0.004 0.000 1.811 392 I CA 0.817 62.120 61.300 0.004 0.000 2.115 392 I CB -0.141 37.861 38.000 0.003 0.000 3.474 392 I HN 0.258 nan 8.210 nan 0.000 0.192 393 L N 2.291 123.516 121.223 0.005 0.000 2.534 393 L HA 0.410 4.751 4.340 0.000 0.000 0.259 393 L C -0.071 176.803 176.870 0.007 0.000 1.108 393 L CA -0.270 54.573 54.840 0.005 0.000 0.905 393 L CB 0.909 42.971 42.059 0.004 0.000 1.138 393 L HN 0.042 nan 8.230 nan 0.000 0.475 394 K N 1.692 122.097 120.400 0.009 0.000 2.350 394 K HA 0.312 4.632 4.320 0.000 0.000 0.279 394 K C 0.568 177.175 176.600 0.013 0.000 1.027 394 K CA 0.186 56.480 56.287 0.013 0.000 0.969 394 K CB 1.328 33.838 32.500 0.017 0.000 0.954 394 K HN 0.491 nan 8.250 nan 0.000 0.474 395 R N 2.098 122.606 120.500 0.014 0.000 2.580 395 R HA 0.250 4.591 4.340 0.000 0.000 0.161 395 R C 1.191 177.502 176.300 0.019 0.000 1.659 395 R CA 0.780 56.888 56.100 0.013 0.000 1.325 395 R CB -0.079 30.226 30.300 0.009 0.000 1.254 395 R HN 0.616 nan 8.270 nan 0.000 0.474 396 A N -0.152 122.682 122.820 0.022 0.000 2.085 396 A HA 0.531 4.851 4.320 0.000 0.000 0.208 396 A C 0.910 178.524 177.584 0.050 0.000 1.191 396 A CA 0.669 52.724 52.037 0.029 0.000 0.799 396 A CB 0.349 19.363 19.000 0.024 0.000 0.877 396 A HN 0.780 nan 8.150 nan 0.000 0.473 397 A N -0.115 122.743 122.820 0.063 0.000 3.095 397 A HA -0.111 4.210 4.320 0.000 0.000 0.248 397 A C -0.167 177.537 177.584 0.199 0.000 1.369 397 A CA 0.976 53.081 52.037 0.115 0.000 0.843 397 A CB -2.364 16.692 19.000 0.092 0.000 1.064 397 A HN 0.462 nan 8.150 nan 0.000 0.636 398 D N -1.094 119.369 120.400 0.105 0.000 2.627 398 D HA 0.765 5.405 4.640 0.000 0.000 0.259 398 D C 0.375 176.577 176.300 -0.164 0.000 1.164 398 D CA -0.275 53.754 54.000 0.048 0.000 1.087 398 D CB 0.661 41.473 40.800 0.019 0.000 1.217 398 D HN 0.372 nan 8.370 nan 0.000 0.630 399 I N 0.782 121.192 120.570 -0.266 0.000 2.436 399 I HA 0.319 4.489 4.170 0.000 0.000 0.289 399 I C 0.018 176.045 176.117 -0.151 0.000 1.010 399 I CA -1.048 60.077 61.300 -0.292 0.000 1.098 399 I CB 1.746 39.473 38.000 -0.455 0.000 1.266 399 I HN 0.336 nan 8.210 nan 0.000 0.434 400 A N 4.611 127.366 122.820 -0.108 0.000 2.589 400 A HA -0.143 4.177 4.320 0.000 0.000 0.259 400 A C 1.446 178.993 177.584 -0.062 0.000 1.000 400 A CA 0.360 52.356 52.037 -0.068 0.000 0.847 400 A CB -0.116 18.851 19.000 -0.055 0.000 0.885 400 A HN 0.892 nan 8.150 nan 0.000 0.508 401 E N 2.789 122.962 120.200 -0.045 0.000 2.187 401 E HA -0.183 4.167 4.350 0.000 0.000 0.199 401 E C 1.352 177.932 176.600 -0.033 0.000 1.004 401 E CA 1.975 58.354 56.400 -0.036 0.000 0.813 401 E CB -0.118 29.568 29.700 -0.023 0.000 0.736 401 E HN 0.817 nan 8.360 nan 0.000 0.468 402 A N 0.501 123.302 122.820 -0.032 0.000 2.929 402 A HA 0.357 4.677 4.320 0.000 0.000 0.279 402 A C 0.020 177.586 177.584 -0.031 0.000 1.418 402 A CA -0.194 51.828 52.037 -0.026 0.000 1.035 402 A CB -0.997 17.991 19.000 -0.020 0.000 1.047 402 A HN 0.308 nan 8.150 nan 0.000 0.609 403 L N 0.000 121.199 121.223 -0.040 0.000 2.949 403 L HA 0.000 4.340 4.340 0.000 0.000 0.249 403 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 403 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502