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 3dit_1_B DATA FIRST_RESID 259 DATA SEQUENCE AFWASIAYYE LNCRVGEVFH CNNNSVIVDG FTNPXXNSDR CCLGQLSNVN DATA SEQUENCE RNSTIENTRR HIGKGVHLYY VTGEVYAECL SDSAIFVQSR NCNYHHGFHP DATA SEQUENCE STVCKIPPGC SLKIFNNQEF AQLLSQSVNN GFEAVYELTK MCTIRMSFVK DATA SEQUENCE GWGAEYHRQD VTSTPCWIEI HLHGPLQWLD KVLTQMGS 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 259 A HA 0.000 nan 4.320 nan 0.000 0.244 259 A C 0.000 177.794 177.584 0.350 0.000 1.274 259 A CA 0.000 52.186 52.037 0.249 0.000 0.836 259 A CB 0.000 19.178 19.000 0.296 0.000 0.831 260 F N 3.613 123.552 119.950 -0.018 0.000 2.541 260 F HA 0.112 4.638 4.527 -0.002 0.000 0.347 260 F C 1.790 177.466 175.800 -0.207 0.000 1.242 260 F CA -0.382 57.557 58.000 -0.101 0.000 1.123 260 F CB 0.385 39.298 39.000 -0.144 0.000 1.354 260 F HN 0.730 nan 8.300 nan 0.000 0.621 261 W N 2.963 124.140 121.300 -0.205 0.000 2.279 261 W HA -0.163 4.497 4.660 0.000 0.000 0.298 261 W C -0.169 176.070 176.519 -0.465 0.000 1.228 261 W CA 1.301 58.382 57.345 -0.442 0.000 1.230 261 W CB -0.730 28.181 29.460 -0.915 0.000 1.138 261 W HN 0.398 nan 8.180 nan 0.000 0.532 262 A N 0.254 122.332 122.820 -1.236 0.000 2.534 262 A HA 0.647 4.966 4.320 -0.002 0.000 0.300 262 A C -0.815 176.257 177.584 -0.852 0.000 1.223 262 A CA -0.076 51.190 52.037 -1.285 0.000 0.666 262 A CB 0.957 18.910 19.000 -1.744 0.000 1.316 262 A HN 0.583 nan 8.150 nan 0.000 0.468 263 S N -0.583 114.837 115.700 -0.467 0.000 2.605 263 S HA 0.587 5.056 4.470 -0.002 0.000 0.279 263 S C -1.357 173.256 174.600 0.022 0.000 1.166 263 S CA -0.377 57.771 58.200 -0.086 0.000 0.975 263 S CB 0.086 63.430 63.200 0.240 0.000 1.111 263 S HN 0.794 nan 8.310 nan 0.000 0.465 264 I N 2.679 123.289 120.570 0.067 0.000 2.336 264 I HA 0.722 4.890 4.170 -0.002 0.000 0.292 264 I C 0.370 176.543 176.117 0.093 0.000 0.991 264 I CA -0.465 60.909 61.300 0.124 0.000 1.227 264 I CB 1.657 39.737 38.000 0.133 0.000 1.366 264 I HN 0.934 nan 8.210 nan 0.000 0.466 265 A N 5.785 128.667 122.820 0.104 0.000 2.318 265 A HA 0.600 4.919 4.320 -0.002 0.000 0.324 265 A C -1.362 176.157 177.584 -0.109 0.000 1.170 265 A CA -0.452 51.561 52.037 -0.041 0.000 0.810 265 A CB 0.646 19.626 19.000 -0.032 0.000 1.198 265 A HN 0.569 nan 8.150 nan 0.000 0.484 266 Y N 2.559 122.617 120.300 -0.404 0.000 2.330 266 Y HA 0.645 5.194 4.550 -0.002 0.000 0.336 266 Y C -1.575 173.857 175.900 -0.780 0.000 1.036 266 Y CA -1.407 56.435 58.100 -0.430 0.000 1.125 266 Y CB 0.577 38.890 38.460 -0.245 0.000 1.194 266 Y HN 0.588 nan 8.280 nan 0.000 0.469 267 Y N 3.045 122.805 120.300 -0.899 0.000 2.524 267 Y HA 0.494 5.043 4.550 -0.002 0.000 0.344 267 Y C -0.326 174.829 175.900 -1.242 0.000 1.012 267 Y CA -1.068 56.242 58.100 -1.316 0.000 1.068 267 Y CB 1.939 39.081 38.460 -2.198 0.000 1.249 267 Y HN 0.479 nan 8.280 nan 0.000 0.468 268 E N 3.439 123.271 120.200 -0.613 0.000 2.216 268 E HA 0.418 4.767 4.350 -0.002 0.000 0.260 268 E C -0.349 176.230 176.600 -0.035 0.000 0.880 268 E CA -0.257 55.969 56.400 -0.290 0.000 0.765 268 E CB 1.768 31.299 29.700 -0.281 0.000 1.174 268 E HN 0.688 nan 8.360 nan 0.000 0.417 269 L N 1.855 123.176 121.223 0.162 0.000 6.412 269 L HA -0.394 3.945 4.340 -0.002 0.000 0.053 269 L C 0.984 178.041 176.870 0.311 0.000 2.199 269 L CA 1.768 56.727 54.840 0.197 0.000 1.611 269 L CB -0.748 41.353 42.059 0.070 0.000 2.801 269 L HN 0.720 nan 8.230 nan 0.000 1.044 270 N N 0.198 118.991 118.700 0.154 0.000 2.321 270 N HA 0.126 4.865 4.740 -0.002 0.000 0.242 270 N C -0.616 174.956 175.510 0.103 0.000 1.141 270 N CA 0.061 53.202 53.050 0.153 0.000 0.864 270 N CB 0.577 39.104 38.487 0.068 0.000 1.100 270 N HN 0.357 nan 8.380 nan 0.000 0.510 271 C N 1.304 120.638 119.300 0.057 0.000 2.383 271 C HA 0.413 4.872 4.460 -0.002 0.000 0.330 271 C C 0.336 175.293 174.990 -0.055 0.000 1.168 271 C CA -0.992 58.039 59.018 0.022 0.000 1.374 271 C CB -0.024 27.701 27.740 -0.025 0.000 2.014 271 C HN 0.531 nan 8.230 nan 0.000 0.439 272 R N 4.024 124.526 120.500 0.004 0.000 2.486 272 R HA 0.302 4.641 4.340 -0.002 0.000 0.303 272 R C -0.588 175.481 176.300 -0.385 0.000 0.958 272 R CA 0.544 56.419 56.100 -0.375 0.000 1.077 272 R CB 0.287 30.379 30.300 -0.347 0.000 0.921 272 R HN 0.643 nan 8.270 nan 0.000 0.406 273 V N 4.870 124.452 119.914 -0.554 0.000 2.630 273 V HA 0.596 4.715 4.120 -0.002 0.000 0.305 273 V C 0.588 176.525 176.094 -0.263 0.000 1.046 273 V CA 0.095 62.153 62.300 -0.404 0.000 0.934 273 V CB 1.495 32.992 31.823 -0.543 0.000 1.003 273 V HN 1.129 nan 8.190 nan 0.000 0.451 274 G N 3.478 112.197 108.800 -0.135 0.000 3.044 274 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.648 274 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.648 274 G C -0.254 174.588 174.900 -0.096 0.000 1.620 274 G CA -0.197 44.861 45.100 -0.070 0.000 1.109 274 G HN 0.805 nan 8.290 nan 0.000 0.587 275 E N -1.222 118.936 120.200 -0.070 0.000 2.428 275 E HA 0.279 4.628 4.350 -0.002 0.000 0.257 275 E C 0.827 177.364 176.600 -0.105 0.000 1.197 275 E CA -0.177 56.171 56.400 -0.087 0.000 0.974 275 E CB 1.131 30.791 29.700 -0.067 0.000 0.976 275 E HN 0.651 nan 8.360 nan 0.000 0.463 276 V N 2.721 122.539 119.914 -0.159 0.000 2.555 276 V HA 0.088 4.207 4.120 -0.002 0.000 0.286 276 V C -0.793 175.103 176.094 -0.331 0.000 1.044 276 V CA 0.065 62.237 62.300 -0.214 0.000 1.026 276 V CB 0.137 31.823 31.823 -0.230 0.000 0.981 276 V HN 0.474 nan 8.190 nan 0.000 0.480 277 F N 7.125 126.873 119.950 -0.336 0.000 2.410 277 F HA 0.561 5.086 4.527 -0.002 0.000 0.349 277 F C 0.042 175.665 175.800 -0.295 0.000 1.117 277 F CA -0.294 57.529 58.000 -0.295 0.000 1.104 277 F CB 0.614 39.520 39.000 -0.157 0.000 1.122 277 F HN 0.679 nan 8.300 nan 0.000 0.483 278 H N 4.111 122.738 119.070 -0.737 0.000 2.457 278 H HA 0.471 5.026 4.556 -0.002 0.000 0.335 278 H C -0.703 174.058 175.328 -0.945 0.000 1.115 278 H CA -1.065 54.683 56.048 -0.501 0.000 1.219 278 H CB 0.976 30.764 29.762 0.043 0.000 1.471 278 H HN 0.723 nan 8.280 nan 0.000 0.491 279 C N 2.606 121.574 119.300 -0.553 0.000 2.281 279 C HA 0.219 4.678 4.460 -0.002 0.000 0.325 279 C C 1.451 176.172 174.990 -0.449 0.000 1.282 279 C CA -1.022 57.718 59.018 -0.463 0.000 1.640 279 C CB -0.383 27.253 27.740 -0.173 0.000 2.288 279 C HN 1.021 nan 8.230 nan 0.000 0.507 280 N N 1.839 120.248 118.700 -0.485 0.000 2.409 280 N HA -0.079 4.660 4.740 -0.002 0.000 0.174 280 N C 0.272 175.717 175.510 -0.109 0.000 1.037 280 N CA 0.451 53.182 53.050 -0.532 0.000 0.898 280 N CB -0.050 38.050 38.487 -0.646 0.000 1.010 280 N HN 0.694 nan 8.380 nan 0.000 0.445 281 N N 0.374 119.082 118.700 0.014 0.000 2.524 281 N HA 0.094 4.833 4.740 -0.002 0.000 0.283 281 N C -0.329 175.334 175.510 0.255 0.000 1.142 281 N CA -0.182 52.937 53.050 0.116 0.000 0.984 281 N CB 0.855 39.404 38.487 0.103 0.000 1.155 281 N HN 0.158 nan 8.380 nan 0.000 0.467 282 N N -0.218 118.569 118.700 0.147 0.000 2.512 282 N HA -0.064 4.675 4.740 -0.002 0.000 0.183 282 N C -0.353 175.221 175.510 0.106 0.000 1.073 282 N CA 0.449 53.528 53.050 0.049 0.000 0.911 282 N CB 0.206 38.738 38.487 0.075 0.000 0.964 282 N HN 0.324 nan 8.380 nan 0.000 0.447 283 S N 0.647 116.451 115.700 0.175 0.000 2.664 283 S HA 0.466 4.935 4.470 -0.002 0.000 0.262 283 S C -0.754 173.923 174.600 0.128 0.000 1.229 283 S CA -0.822 57.471 58.200 0.155 0.000 1.151 283 S CB -0.161 63.150 63.200 0.185 0.000 1.054 283 S HN 0.045 nan 8.310 nan 0.000 0.483 284 V N 3.120 123.121 119.914 0.145 0.000 2.815 284 V HA 0.753 4.872 4.120 -0.002 0.000 0.314 284 V C -0.522 175.456 176.094 -0.194 0.000 1.064 284 V CA -0.905 61.420 62.300 0.041 0.000 0.952 284 V CB 1.617 33.586 31.823 0.244 0.000 1.020 284 V HN 0.753 nan 8.190 nan 0.000 0.439 285 I N 2.692 123.087 120.570 -0.292 0.000 2.433 285 I HA 0.527 4.695 4.170 -0.002 0.000 0.292 285 I C -0.913 175.049 176.117 -0.258 0.000 1.001 285 I CA -0.923 60.177 61.300 -0.334 0.000 1.119 285 I CB 2.258 40.033 38.000 -0.376 0.000 1.289 285 I HN 0.458 nan 8.210 nan 0.000 0.438 286 V N 5.488 125.296 119.914 -0.177 0.000 2.334 286 V HA 0.296 4.415 4.120 -0.002 0.000 0.281 286 V C -0.673 175.286 176.094 -0.225 0.000 1.016 286 V CA -0.503 61.675 62.300 -0.203 0.000 0.832 286 V CB 1.328 33.119 31.823 -0.053 0.000 0.999 286 V HN 0.814 nan 8.190 nan 0.000 0.439 287 D N 3.289 123.494 120.400 -0.325 0.000 2.497 287 D HA 0.518 5.156 4.640 -0.002 0.000 0.243 287 D C 1.001 176.948 176.300 -0.588 0.000 1.039 287 D CA -0.257 53.472 54.000 -0.453 0.000 1.052 287 D CB 1.776 42.367 40.800 -0.347 0.000 1.344 287 D HN 0.358 nan 8.370 nan 0.000 0.553 288 G N -1.164 107.149 108.800 -0.812 0.000 3.042 288 G HA2 0.117 4.076 3.960 -0.002 0.000 0.212 288 G HA3 0.117 4.076 3.960 -0.002 0.000 0.212 288 G C 0.060 174.665 174.900 -0.492 0.000 1.166 288 G CA -0.104 44.592 45.100 -0.674 0.000 0.767 288 G HN 0.238 nan 8.290 nan 0.000 0.546 289 F N 0.812 120.666 119.950 -0.159 0.000 2.188 289 F HA 0.380 4.906 4.527 -0.002 0.000 0.279 289 F C 1.429 177.164 175.800 -0.109 0.000 1.210 289 F CA -0.235 57.696 58.000 -0.116 0.000 1.200 289 F CB -0.102 38.839 39.000 -0.099 0.000 1.552 289 F HN -0.239 nan 8.300 nan 0.000 0.507 290 T N -0.701 113.946 114.554 0.155 0.000 3.487 290 T HA 0.128 4.477 4.350 -0.002 0.000 0.287 290 T C -0.353 174.358 174.700 0.019 0.000 1.004 290 T CA -0.701 61.426 62.100 0.045 0.000 0.977 290 T CB -1.088 67.798 68.868 0.031 0.000 1.180 290 T HN 0.573 nan 8.240 nan 0.000 0.490 291 N N 3.717 122.429 118.700 0.020 0.000 2.138 291 N HA -0.027 4.712 4.740 -0.002 0.000 0.271 291 N C -1.521 173.984 175.510 -0.008 0.000 1.272 291 N CA -0.408 52.639 53.050 -0.003 0.000 0.819 291 N CB 0.363 38.844 38.487 -0.011 0.000 1.052 291 N HN 0.128 nan 8.380 nan 0.000 0.479 296 S N -0.595 115.165 115.700 0.100 0.000 3.120 296 S HA 0.003 4.472 4.470 -0.002 0.000 0.259 296 S C 0.229 174.942 174.600 0.188 0.000 1.191 296 S CA 0.392 58.682 58.200 0.149 0.000 1.257 296 S CB -0.271 62.938 63.200 0.015 0.000 0.964 296 S HN 0.646 nan 8.310 nan 0.000 0.473 297 D N 0.775 121.294 120.400 0.199 0.000 2.348 297 D HA 0.141 4.780 4.640 -0.002 0.000 0.283 297 D C 0.329 176.682 176.300 0.089 0.000 1.096 297 D CA 0.084 54.179 54.000 0.158 0.000 0.863 297 D CB 0.542 41.382 40.800 0.067 0.000 1.465 297 D HN 0.281 nan 8.370 nan 0.000 0.515 298 R N 0.047 120.549 120.500 0.002 0.000 2.589 298 R HA 0.551 4.889 4.340 -0.002 0.000 0.293 298 R C -1.062 174.990 176.300 -0.414 0.000 0.963 298 R CA -0.611 55.377 56.100 -0.186 0.000 0.905 298 R CB 2.125 32.356 30.300 -0.115 0.000 1.144 298 R HN 0.184 nan 8.270 nan 0.000 0.459 299 C N 4.212 123.113 119.300 -0.665 0.000 2.344 299 C HA 0.612 5.071 4.460 -0.002 0.000 0.326 299 C C -0.227 174.496 174.990 -0.445 0.000 1.201 299 C CA -0.643 57.877 59.018 -0.830 0.000 1.410 299 C CB -0.805 25.967 27.740 -1.613 0.000 2.070 299 C HN 0.870 nan 8.230 nan 0.000 0.445 300 C N 5.430 124.557 119.300 -0.289 0.000 2.366 300 C HA 0.493 4.952 4.460 -0.002 0.000 0.345 300 C C 1.454 176.303 174.990 -0.234 0.000 1.209 300 C CA -0.697 58.182 59.018 -0.231 0.000 2.050 300 C CB 0.817 28.482 27.740 -0.125 0.000 2.359 300 C HN 0.981 nan 8.230 nan 0.000 0.527 301 L N 1.585 122.631 121.223 -0.295 0.000 2.425 301 L HA 0.188 4.527 4.340 -0.002 0.000 0.215 301 L C 2.503 179.288 176.870 -0.142 0.000 1.065 301 L CA 1.103 55.762 54.840 -0.302 0.000 0.842 301 L CB -0.765 40.942 42.059 -0.588 0.000 1.033 301 L HN 1.020 nan 8.230 nan 0.000 0.474 302 G N 0.938 109.653 108.800 -0.141 0.000 2.422 302 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 302 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 302 G C 1.485 176.366 174.900 -0.032 0.000 1.140 302 G CA 0.787 45.846 45.100 -0.070 0.000 0.775 302 G HN 0.561 nan 8.290 nan 0.000 0.545 303 Q N -0.135 119.645 119.800 -0.034 0.000 2.226 303 Q HA 0.088 4.427 4.340 -0.002 0.000 0.204 303 Q C 1.297 177.289 176.000 -0.013 0.000 0.975 303 Q CA 0.432 56.223 55.803 -0.019 0.000 0.866 303 Q CB -0.488 28.236 28.738 -0.023 0.000 0.915 303 Q HN 0.377 nan 8.270 nan 0.000 0.440 304 L N 1.103 122.320 121.223 -0.010 0.000 2.474 304 L HA 0.143 4.481 4.340 -0.002 0.000 0.259 304 L C -0.063 176.807 176.870 -0.000 0.000 1.232 304 L CA -0.260 54.582 54.840 0.004 0.000 0.821 304 L CB 0.736 42.818 42.059 0.039 0.000 1.108 304 L HN 0.133 nan 8.230 nan 0.000 0.495 305 S N 0.397 116.091 115.700 -0.010 0.000 2.536 305 S HA 0.508 4.977 4.470 -0.002 0.000 0.287 305 S C -0.757 173.823 174.600 -0.033 0.000 1.101 305 S CA -0.740 57.450 58.200 -0.018 0.000 0.950 305 S CB 2.139 65.327 63.200 -0.019 0.000 1.056 305 S HN 0.746 nan 8.310 nan 0.000 0.481 306 N N -0.093 118.587 118.700 -0.033 0.000 3.344 306 N HA 0.516 5.255 4.740 -0.002 0.000 0.296 306 N C -0.309 175.180 175.510 -0.034 0.000 1.571 306 N CA -0.505 52.517 53.050 -0.047 0.000 0.844 306 N CB 1.281 39.728 38.487 -0.066 0.000 1.718 306 N HN 0.385 nan 8.380 nan 0.000 0.589 307 V N -2.606 117.287 119.914 -0.036 0.000 3.294 307 V HA 0.332 4.451 4.120 -0.002 0.000 0.255 307 V C 0.928 177.008 176.094 -0.024 0.000 1.528 307 V CA 0.157 62.442 62.300 -0.026 0.000 1.086 307 V CB -0.275 31.534 31.823 -0.024 0.000 0.906 307 V HN 0.612 nan 8.190 nan 0.000 0.433 308 N N 1.094 119.776 118.700 -0.030 0.000 2.512 308 N HA 0.029 4.768 4.740 -0.002 0.000 0.183 308 N C 0.432 175.930 175.510 -0.020 0.000 1.073 308 N CA -0.066 52.969 53.050 -0.024 0.000 0.911 308 N CB -0.099 38.371 38.487 -0.029 0.000 0.964 308 N HN 0.443 nan 8.380 nan 0.000 0.447 309 R N 2.358 122.845 120.500 -0.022 0.000 2.638 309 R HA -0.056 4.283 4.340 -0.002 0.000 0.351 309 R C 0.252 176.546 176.300 -0.010 0.000 0.871 309 R CA 0.315 56.406 56.100 -0.015 0.000 1.091 309 R CB -0.222 30.070 30.300 -0.015 0.000 0.900 309 R HN 0.526 nan 8.270 nan 0.000 0.405 310 N N 0.056 118.753 118.700 -0.006 0.000 2.718 310 N HA 0.116 4.855 4.740 -0.002 0.000 0.298 310 N C 0.623 176.131 175.510 -0.004 0.000 1.369 310 N CA -0.787 52.261 53.050 -0.004 0.000 0.839 310 N CB 0.034 38.521 38.487 -0.000 0.000 1.108 310 N HN 0.181 nan 8.380 nan 0.000 0.489 311 S N -1.146 114.554 115.700 -0.001 0.000 2.412 311 S HA -0.052 4.417 4.470 -0.002 0.000 0.223 311 S C 1.666 176.264 174.600 -0.003 0.000 1.048 311 S CA 1.162 59.360 58.200 -0.003 0.000 0.954 311 S CB -1.143 62.058 63.200 0.002 0.000 0.840 311 S HN 0.678 nan 8.310 nan 0.000 0.503 312 T N 0.482 115.039 114.554 0.006 0.000 2.977 312 T HA 0.085 4.434 4.350 -0.002 0.000 0.271 312 T C 1.686 176.395 174.700 0.016 0.000 1.105 312 T CA 0.918 63.026 62.100 0.013 0.000 1.116 312 T CB -0.279 68.600 68.868 0.019 0.000 0.878 312 T HN 0.382 nan 8.240 nan 0.000 0.509 313 I N -0.010 120.567 120.570 0.012 0.000 2.512 313 I HA 0.070 4.239 4.170 -0.002 0.000 0.247 313 I C 2.734 178.854 176.117 0.005 0.000 1.094 313 I CA 0.685 61.998 61.300 0.022 0.000 1.427 313 I CB 0.101 38.112 38.000 0.019 0.000 1.149 313 I HN 0.116 nan 8.210 nan 0.000 0.438 314 E N 1.329 121.523 120.200 -0.010 0.000 2.058 314 E HA -0.275 4.073 4.350 -0.002 0.000 0.194 314 E C 1.792 178.356 176.600 -0.059 0.000 0.997 314 E CA 1.811 58.195 56.400 -0.026 0.000 0.801 314 E CB -0.258 29.428 29.700 -0.023 0.000 0.746 314 E HN 0.336 nan 8.360 nan 0.000 0.450 315 N N -1.437 117.225 118.700 -0.063 0.000 2.094 315 N HA -0.173 4.566 4.740 -0.002 0.000 0.191 315 N C 1.471 176.858 175.510 -0.205 0.000 1.023 315 N CA 1.652 54.630 53.050 -0.122 0.000 0.857 315 N CB -0.006 38.440 38.487 -0.069 0.000 1.013 315 N HN 0.154 nan 8.380 nan 0.000 0.426 316 T N 0.276 114.777 114.554 -0.089 0.000 2.812 316 T HA 0.001 4.349 4.350 -0.002 0.000 0.264 316 T C 1.572 176.241 174.700 -0.052 0.000 1.042 316 T CA 0.674 62.751 62.100 -0.038 0.000 1.140 316 T CB -0.083 68.827 68.868 0.071 0.000 0.870 316 T HN 0.219 nan 8.240 nan 0.000 0.445 317 R N 0.820 121.293 120.500 -0.044 0.000 2.371 317 R HA -0.016 4.323 4.340 -0.002 0.000 0.226 317 R C 2.207 178.427 176.300 -0.133 0.000 1.132 317 R CA 0.886 56.941 56.100 -0.075 0.000 1.027 317 R CB -0.094 30.180 30.300 -0.043 0.000 0.848 317 R HN 0.349 nan 8.270 nan 0.000 0.479 318 R N -1.589 118.816 120.500 -0.159 0.000 2.265 318 R HA 0.057 4.396 4.340 -0.002 0.000 0.194 318 R C 0.872 177.139 176.300 -0.055 0.000 0.931 318 R CA 0.525 56.537 56.100 -0.147 0.000 1.032 318 R CB 0.275 30.462 30.300 -0.188 0.000 0.980 318 R HN 0.456 nan 8.270 nan 0.000 0.497 319 H N -0.427 118.622 119.070 -0.035 0.000 2.551 319 H HA 0.197 4.752 4.556 -0.002 0.000 0.271 319 H C 1.600 176.894 175.328 -0.056 0.000 0.984 319 H CA -0.229 55.811 56.048 -0.014 0.000 1.164 319 H CB 0.496 30.282 29.762 0.040 0.000 1.437 319 H HN 0.061 nan 8.280 nan 0.000 0.550 320 I N 0.265 120.793 120.570 -0.070 0.000 2.252 320 I HA -0.140 4.028 4.170 -0.002 0.000 0.245 320 I C 2.098 178.026 176.117 -0.315 0.000 1.102 320 I CA 0.923 62.042 61.300 -0.303 0.000 1.385 320 I CB -0.423 37.191 38.000 -0.643 0.000 1.064 320 I HN 0.462 nan 8.210 nan 0.000 0.414 321 G N 1.585 110.178 108.800 -0.346 0.000 2.651 321 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.315 321 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.315 321 G C 0.999 175.499 174.900 -0.666 0.000 1.258 321 G CA 0.546 45.410 45.100 -0.393 0.000 1.002 321 G HN 0.206 nan 8.290 nan 0.000 0.551 322 K N 2.852 123.122 120.400 -0.217 0.000 2.442 322 K HA 0.062 4.381 4.320 -0.002 0.000 0.199 322 K C 2.033 178.543 176.600 -0.149 0.000 1.044 322 K CA 1.798 58.051 56.287 -0.057 0.000 0.941 322 K CB -1.013 31.544 32.500 0.096 0.000 0.759 322 K HN 1.904 nan 8.250 nan 0.000 0.472 323 G N 0.616 109.280 108.800 -0.226 0.000 2.550 323 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.277 323 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.277 323 G C -0.343 174.627 174.900 0.117 0.000 1.190 323 G CA 0.053 45.043 45.100 -0.184 0.000 0.971 323 G HN 0.256 nan 8.290 nan 0.000 0.559 324 V N 0.741 120.780 119.914 0.207 0.000 2.823 324 V HA 0.723 4.842 4.120 -0.002 0.000 0.312 324 V C -0.334 175.871 176.094 0.185 0.000 1.072 324 V CA -0.105 62.347 62.300 0.254 0.000 0.937 324 V CB 1.889 33.902 31.823 0.316 0.000 1.013 324 V HN 1.100 nan 8.190 nan 0.000 0.430 325 H N 5.526 124.661 119.070 0.107 0.000 2.511 325 H HA 0.630 5.185 4.556 -0.001 0.000 0.328 325 H C -0.929 174.408 175.328 0.014 0.000 1.044 325 H CA -0.783 55.261 56.048 -0.007 0.000 1.212 325 H CB 1.322 31.074 29.762 -0.016 0.000 1.428 325 H HN 0.585 nan 8.280 nan 0.000 0.483 326 L N 5.262 126.655 121.223 0.283 0.000 2.334 326 L HA 0.371 4.710 4.340 -0.002 0.000 0.275 326 L C -1.129 175.849 176.870 0.180 0.000 1.036 326 L CA -0.835 54.205 54.840 0.333 0.000 0.807 326 L CB 1.134 43.453 42.059 0.434 0.000 1.231 326 L HN 0.665 nan 8.230 nan 0.000 0.438 327 Y N 0.756 121.214 120.300 0.265 0.000 2.433 327 Y HA 0.321 4.870 4.550 -0.001 0.000 0.337 327 Y C -0.936 174.944 175.900 -0.033 0.000 1.026 327 Y CA -0.767 57.406 58.100 0.122 0.000 1.037 327 Y CB 1.635 40.130 38.460 0.059 0.000 1.245 327 Y HN 0.323 nan 8.280 nan 0.000 0.443 328 Y N 4.088 124.202 120.300 -0.310 0.000 2.356 328 Y HA 0.677 5.227 4.550 -0.001 0.000 0.334 328 Y C -1.528 174.213 175.900 -0.265 0.000 0.958 328 Y CA -1.180 56.536 58.100 -0.640 0.000 1.196 328 Y CB 1.191 38.586 38.460 -1.776 0.000 1.137 328 Y HN 0.480 nan 8.280 nan 0.000 0.485 329 V N 6.467 126.043 119.914 -0.564 0.000 2.483 329 V HA 0.371 4.490 4.120 -0.002 0.000 0.297 329 V C 0.138 175.971 176.094 -0.435 0.000 1.027 329 V CA 0.256 62.333 62.300 -0.372 0.000 0.855 329 V CB 1.235 33.018 31.823 -0.067 0.000 0.995 329 V HN 0.985 nan 8.190 nan 0.000 0.424 330 T N 3.481 117.823 114.554 -0.354 0.000 6.478 330 T HA -0.209 4.140 4.350 -0.002 0.000 0.314 330 T C 1.373 175.935 174.700 -0.230 0.000 1.477 330 T CA 1.607 63.589 62.100 -0.197 0.000 2.503 330 T CB -1.833 66.983 68.868 -0.087 0.000 2.322 330 T HN 2.678 nan 8.240 nan 0.000 1.095 331 G N -0.232 108.198 108.800 -0.618 0.000 2.141 331 G HA2 -0.041 3.917 3.960 -0.002 0.000 0.164 331 G HA3 -0.041 3.917 3.960 -0.002 0.000 0.164 331 G C -0.561 174.275 174.900 -0.107 0.000 1.009 331 G CA -0.017 44.920 45.100 -0.272 0.000 0.677 331 G HN 0.694 nan 8.290 nan 0.000 0.508 332 E N -0.618 119.390 120.200 -0.319 0.000 2.343 332 E HA 0.658 5.007 4.350 -0.002 0.000 0.270 332 E C -0.311 176.194 176.600 -0.159 0.000 0.895 332 E CA -0.686 55.661 56.400 -0.088 0.000 0.767 332 E CB 2.951 32.557 29.700 -0.156 0.000 1.248 332 E HN 0.876 nan 8.360 nan 0.000 0.440 333 V N -0.499 119.395 119.914 -0.033 0.000 2.680 333 V HA 0.654 4.773 4.120 -0.002 0.000 0.309 333 V C -1.501 174.472 176.094 -0.201 0.000 1.052 333 V CA -0.539 61.751 62.300 -0.016 0.000 0.908 333 V CB 1.053 33.020 31.823 0.240 0.000 1.001 333 V HN 0.576 nan 8.190 nan 0.000 0.431 334 Y N 2.559 122.955 120.300 0.160 0.000 2.485 334 Y HA 0.881 5.430 4.550 -0.002 0.000 0.345 334 Y C 0.368 176.425 175.900 0.262 0.000 0.998 334 Y CA -0.225 57.965 58.100 0.151 0.000 1.059 334 Y CB 2.531 41.014 38.460 0.038 0.000 1.234 334 Y HN 1.096 nan 8.280 nan 0.000 0.461 335 A N 2.202 125.243 122.820 0.367 0.000 2.359 335 A HA 0.583 4.901 4.320 -0.002 0.000 0.303 335 A C -1.208 176.542 177.584 0.277 0.000 1.066 335 A CA -0.704 51.529 52.037 0.327 0.000 0.730 335 A CB 1.151 20.289 19.000 0.231 0.000 1.211 335 A HN 0.731 nan 8.150 nan 0.000 0.439 336 E N 1.953 122.347 120.200 0.325 0.000 2.165 336 E HA 0.298 4.647 4.350 -0.002 0.000 0.266 336 E C -0.922 175.809 176.600 0.218 0.000 0.889 336 E CA -0.497 56.049 56.400 0.243 0.000 0.756 336 E CB 1.293 31.162 29.700 0.282 0.000 1.131 336 E HN 0.717 nan 8.360 nan 0.000 0.411 337 C N 7.237 126.624 119.300 0.145 0.000 2.551 337 C HA 0.125 4.584 4.460 -0.002 0.000 0.369 337 C C 1.508 176.574 174.990 0.127 0.000 1.154 337 C CA -0.457 58.639 59.018 0.130 0.000 1.456 337 C CB -1.751 26.032 27.740 0.073 0.000 2.037 337 C HN 0.834 nan 8.230 nan 0.000 0.547 338 L N 4.328 125.642 121.223 0.152 0.000 2.156 338 L HA 0.057 4.396 4.340 -0.002 0.000 0.208 338 L C 2.007 178.933 176.870 0.093 0.000 1.095 338 L CA 1.366 56.284 54.840 0.130 0.000 0.770 338 L CB -0.771 41.373 42.059 0.143 0.000 0.914 338 L HN 0.729 nan 8.230 nan 0.000 0.439 339 S N -0.416 115.334 115.700 0.082 0.000 2.566 339 S HA -0.087 4.382 4.470 -0.002 0.000 0.280 339 S C 1.069 175.705 174.600 0.060 0.000 1.343 339 S CA -0.387 57.845 58.200 0.054 0.000 1.036 339 S CB 0.330 63.565 63.200 0.059 0.000 0.866 339 S HN 0.294 nan 8.310 nan 0.000 0.526 340 D N 1.770 122.199 120.400 0.048 0.000 2.269 340 D HA 0.044 4.683 4.640 -0.002 0.000 0.208 340 D C 0.177 176.492 176.300 0.025 0.000 0.963 340 D CA 0.761 54.781 54.000 0.034 0.000 0.864 340 D CB -0.025 40.790 40.800 0.025 0.000 0.936 340 D HN 0.338 nan 8.370 nan 0.000 0.505 341 S N 0.511 116.237 115.700 0.042 0.000 2.462 341 S HA 0.561 5.029 4.470 -0.002 0.000 0.294 341 S C 0.307 174.971 174.600 0.107 0.000 1.144 341 S CA -0.854 57.384 58.200 0.064 0.000 1.088 341 S CB 2.020 65.273 63.200 0.089 0.000 1.009 341 S HN 0.270 nan 8.310 nan 0.000 0.484 342 A N 3.454 126.324 122.820 0.084 0.000 2.582 342 A HA 0.275 4.594 4.320 -0.002 0.000 0.248 342 A C 0.012 177.610 177.584 0.022 0.000 1.127 342 A CA 0.417 52.450 52.037 -0.005 0.000 0.822 342 A CB -0.184 18.746 19.000 -0.116 0.000 1.069 342 A HN 0.801 nan 8.150 nan 0.000 0.522 343 I N -1.230 119.216 120.570 -0.207 0.000 2.686 343 I HA 0.428 4.597 4.170 -0.002 0.000 0.295 343 I C -1.483 174.374 176.117 -0.432 0.000 1.114 343 I CA -0.192 61.045 61.300 -0.105 0.000 1.038 343 I CB 2.124 40.126 38.000 0.003 0.000 1.238 343 I HN 0.501 nan 8.210 nan 0.000 0.420 344 F N 5.075 125.074 119.950 0.081 0.000 2.460 344 F HA 0.537 5.063 4.527 -0.001 0.000 0.341 344 F C -0.152 175.715 175.800 0.112 0.000 1.130 344 F CA -0.806 57.236 58.000 0.069 0.000 0.962 344 F CB 1.747 40.791 39.000 0.072 0.000 1.171 344 F HN -0.050 nan 8.300 nan 0.000 0.436 345 V N 3.433 123.426 119.914 0.133 0.000 2.513 345 V HA 0.428 4.547 4.120 -0.002 0.000 0.299 345 V C -0.640 175.502 176.094 0.080 0.000 1.035 345 V CA -0.689 61.699 62.300 0.146 0.000 0.889 345 V CB 1.897 33.779 31.823 0.098 0.000 0.988 345 V HN 0.744 nan 8.190 nan 0.000 0.440 346 Q N 3.106 123.013 119.800 0.180 0.000 2.381 346 Q HA 0.540 4.879 4.340 -0.002 0.000 0.263 346 Q C -0.965 175.133 176.000 0.164 0.000 1.030 346 Q CA -0.145 55.739 55.803 0.136 0.000 0.772 346 Q CB 1.539 30.425 28.738 0.247 0.000 1.232 346 Q HN 0.720 nan 8.270 nan 0.000 0.476 347 S N 3.640 119.419 115.700 0.133 0.000 2.707 347 S HA 0.315 4.784 4.470 -0.002 0.000 0.312 347 S C 0.448 175.138 174.600 0.149 0.000 1.116 347 S CA -0.580 57.709 58.200 0.148 0.000 1.078 347 S CB 1.138 64.427 63.200 0.148 0.000 0.997 347 S HN 0.896 nan 8.310 nan 0.000 0.477 348 R N 3.470 124.067 120.500 0.161 0.000 2.200 348 R HA -0.048 4.291 4.340 -0.002 0.000 0.234 348 R C 1.943 178.349 176.300 0.177 0.000 1.127 348 R CA 1.507 57.706 56.100 0.165 0.000 0.989 348 R CB -0.042 30.345 30.300 0.145 0.000 0.869 348 R HN 0.736 nan 8.270 nan 0.000 0.459 349 N N -0.601 118.207 118.700 0.180 0.000 2.409 349 N HA -0.109 4.630 4.740 -0.002 0.000 0.174 349 N C 1.563 177.146 175.510 0.120 0.000 1.037 349 N CA 0.795 53.929 53.050 0.140 0.000 0.898 349 N CB -0.001 38.542 38.487 0.094 0.000 1.010 349 N HN 0.271 nan 8.380 nan 0.000 0.445 350 C N 0.672 120.030 119.300 0.097 0.000 2.481 350 C HA 0.246 4.704 4.460 -0.002 0.000 0.275 350 C C 1.957 176.920 174.990 -0.045 0.000 1.419 350 C CA 0.297 59.332 59.018 0.028 0.000 1.773 350 C CB -1.570 26.153 27.740 -0.027 0.000 1.862 350 C HN 0.417 nan 8.230 nan 0.000 0.530 351 N N -1.255 117.453 118.700 0.013 0.000 2.305 351 N HA -0.046 4.693 4.740 -0.002 0.000 0.179 351 N C 1.604 177.132 175.510 0.031 0.000 1.019 351 N CA 1.074 54.096 53.050 -0.046 0.000 0.869 351 N CB -0.369 38.211 38.487 0.156 0.000 1.000 351 N HN 0.639 nan 8.380 nan 0.000 0.431 352 Y N 1.924 122.234 120.300 0.016 0.000 2.165 352 Y HA -0.299 4.250 4.550 -0.003 0.000 0.286 352 Y C 2.481 178.392 175.900 0.018 0.000 1.155 352 Y CA 1.948 60.059 58.100 0.018 0.000 1.164 352 Y CB -0.541 37.928 38.460 0.015 0.000 0.978 352 Y HN 0.183 nan 8.280 nan 0.000 0.513 353 H N -1.252 117.857 119.070 0.064 0.000 2.253 353 H HA -0.218 4.337 4.556 -0.002 0.000 0.296 353 H C 1.455 176.626 175.328 -0.262 0.000 1.067 353 H CA 2.110 58.101 56.048 -0.095 0.000 1.245 353 H CB -0.451 29.252 29.762 -0.098 0.000 1.364 353 H HN 0.413 nan 8.280 nan 0.000 0.494 354 H N -0.169 118.814 119.070 -0.146 0.000 2.566 354 H HA 0.118 4.673 4.556 -0.002 0.000 0.277 354 H C 1.111 176.299 175.328 -0.233 0.000 1.046 354 H CA 0.670 56.500 56.048 -0.363 0.000 1.172 354 H CB -0.515 28.601 29.762 -1.077 0.000 1.319 354 H HN 0.693 nan 8.280 nan 0.000 0.621 355 G N 0.293 109.055 108.800 -0.064 0.000 2.366 355 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.299 355 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.299 355 G C 0.014 175.098 174.900 0.307 0.000 1.020 355 G CA 0.165 45.278 45.100 0.022 0.000 1.026 355 G HN 0.467 nan 8.290 nan 0.000 0.512 356 F N -1.245 118.732 119.950 0.045 0.000 2.450 356 F HA 0.464 4.990 4.527 -0.001 0.000 0.361 356 F C 1.327 177.163 175.800 0.060 0.000 1.092 356 F CA -1.430 56.603 58.000 0.056 0.000 1.105 356 F CB 0.792 39.829 39.000 0.061 0.000 1.458 356 F HN 0.118 nan 8.300 nan 0.000 0.496 357 H N 1.821 121.032 119.070 0.235 0.000 2.707 357 H HA 0.091 4.646 4.556 -0.002 0.000 0.359 357 H C -2.023 173.396 175.328 0.151 0.000 1.113 357 H CA -1.489 54.636 56.048 0.130 0.000 1.422 357 H CB 1.641 31.441 29.762 0.063 0.000 1.443 357 H HN 0.074 nan 8.280 nan 0.000 0.591 358 P HA -0.063 nan 4.420 nan 0.000 0.236 358 P C 0.409 177.890 177.300 0.301 0.000 1.172 358 P CA 1.221 64.459 63.100 0.231 0.000 0.759 358 P CB 0.311 32.089 31.700 0.130 0.000 0.843 359 S N -5.130 110.823 115.700 0.421 0.000 2.733 359 S HA 0.131 4.600 4.470 -0.002 0.000 0.247 359 S C 0.688 175.323 174.600 0.059 0.000 1.043 359 S CA -0.320 57.993 58.200 0.188 0.000 1.066 359 S CB -0.952 62.313 63.200 0.109 0.000 1.045 359 S HN -0.090 nan 8.310 nan 0.000 0.586 360 T N 2.967 117.590 114.554 0.115 0.000 2.934 360 T HA 0.266 4.614 4.350 -0.002 0.000 0.321 360 T C -0.120 174.558 174.700 -0.037 0.000 1.080 360 T CA 0.309 62.426 62.100 0.028 0.000 1.132 360 T CB 0.612 69.566 68.868 0.143 0.000 1.039 360 T HN 0.185 nan 8.240 nan 0.000 0.543 361 V N 2.887 122.705 119.914 -0.159 0.000 2.409 361 V HA 0.281 4.400 4.120 -0.002 0.000 0.291 361 V C 0.184 176.226 176.094 -0.086 0.000 1.020 361 V CA -0.916 61.220 62.300 -0.274 0.000 0.848 361 V CB 1.155 32.575 31.823 -0.671 0.000 0.990 361 V HN 1.078 nan 8.190 nan 0.000 0.430 362 C N 4.816 124.102 119.300 -0.024 0.000 2.350 362 C HA 0.502 4.961 4.460 -0.002 0.000 0.348 362 C C 0.373 175.348 174.990 -0.026 0.000 1.260 362 C CA -1.027 58.000 59.018 0.015 0.000 1.966 362 C CB 0.609 28.367 27.740 0.031 0.000 2.380 362 C HN 0.885 nan 8.230 nan 0.000 0.535 363 K N 3.054 123.402 120.400 -0.087 0.000 2.240 363 K HA 0.553 4.872 4.320 -0.002 0.000 0.271 363 K C -1.090 175.337 176.600 -0.289 0.000 1.018 363 K CA -0.256 55.778 56.287 -0.421 0.000 0.874 363 K CB 0.453 32.738 32.500 -0.358 0.000 1.098 363 K HN 0.730 nan 8.250 nan 0.000 0.458 364 I N 7.592 127.976 120.570 -0.310 0.000 2.307 364 I HA 0.221 4.390 4.170 -0.002 0.000 0.287 364 I C -2.142 173.891 176.117 -0.140 0.000 1.054 364 I CA -2.573 58.639 61.300 -0.147 0.000 1.218 364 I CB 1.260 39.221 38.000 -0.065 0.000 1.398 364 I HN 0.424 nan 8.210 nan 0.000 0.475 365 P HA 0.026 nan 4.420 nan 0.000 0.267 365 P C -2.319 174.969 177.300 -0.020 0.000 1.201 365 P CA -0.688 62.376 63.100 -0.059 0.000 0.775 365 P CB -0.196 31.484 31.700 -0.033 0.000 0.854 366 P HA -0.029 nan 4.420 nan 0.000 0.269 366 P C 0.813 178.129 177.300 0.027 0.000 1.215 366 P CA 0.791 63.907 63.100 0.026 0.000 0.780 366 P CB 0.249 31.968 31.700 0.032 0.000 0.898 367 G N 0.287 109.112 108.800 0.042 0.000 2.212 367 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.266 367 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.266 367 G C 0.268 175.184 174.900 0.027 0.000 0.978 367 G CA 0.264 45.386 45.100 0.036 0.000 0.632 367 G HN 0.703 nan 8.290 nan 0.000 0.537 368 C N 0.838 120.153 119.300 0.026 0.000 2.325 368 C HA 0.927 5.386 4.460 -0.002 0.000 0.370 368 C C 0.971 175.982 174.990 0.034 0.000 1.217 368 C CA 0.380 59.408 59.018 0.018 0.000 2.254 368 C CB 1.463 29.206 27.740 0.004 0.000 2.282 368 C HN 1.081 nan 8.230 nan 0.000 0.564 369 S N 0.369 116.087 115.700 0.029 0.000 2.732 369 S HA 0.912 5.381 4.470 -0.002 0.000 0.293 369 S C -1.358 173.285 174.600 0.072 0.000 1.159 369 S CA -0.670 57.565 58.200 0.059 0.000 0.847 369 S CB 1.684 64.894 63.200 0.016 0.000 1.169 369 S HN 0.879 nan 8.310 nan 0.000 0.501 370 L N 0.704 122.007 121.223 0.133 0.000 2.703 370 L HA 0.571 4.909 4.340 -0.002 0.000 0.257 370 L C -1.387 175.580 176.870 0.160 0.000 0.923 370 L CA -0.509 54.399 54.840 0.113 0.000 0.936 370 L CB 1.859 43.940 42.059 0.037 0.000 1.482 370 L HN 1.017 nan 8.230 nan 0.000 0.432 371 K N 4.909 125.365 120.400 0.092 0.000 2.310 371 K HA 0.449 4.768 4.320 -0.002 0.000 0.290 371 K C 0.762 177.307 176.600 -0.090 0.000 1.077 371 K CA 0.063 56.237 56.287 -0.187 0.000 0.922 371 K CB 0.300 32.630 32.500 -0.283 0.000 1.057 371 K HN 0.700 nan 8.250 nan 0.000 0.479 372 I N 0.892 121.447 120.570 -0.026 0.000 3.728 372 I HA 0.333 4.502 4.170 -0.002 0.000 0.307 372 I C -0.445 175.768 176.117 0.161 0.000 1.276 372 I CA -0.363 60.978 61.300 0.069 0.000 1.285 372 I CB 0.047 38.124 38.000 0.129 0.000 1.038 372 I HN 0.389 nan 8.210 nan 0.000 0.445 373 F N 2.639 122.540 119.950 -0.083 0.000 2.653 373 F HA 0.422 4.947 4.527 -0.002 0.000 0.327 373 F C -1.107 174.650 175.800 -0.072 0.000 1.195 373 F CA -0.923 57.051 58.000 -0.042 0.000 0.993 373 F CB 1.203 40.203 39.000 0.001 0.000 1.259 373 F HN -0.057 nan 8.300 nan 0.000 0.478 374 N N 5.193 123.468 118.700 -0.709 0.000 2.546 374 N HA 0.096 4.834 4.740 -0.002 0.000 0.238 374 N C 0.183 175.341 175.510 -0.585 0.000 0.984 374 N CA 0.012 52.788 53.050 -0.456 0.000 0.935 374 N CB 0.906 39.296 38.487 -0.162 0.000 1.122 374 N HN 0.889 nan 8.380 nan 0.000 0.510 375 N N 2.066 120.591 118.700 -0.291 0.000 2.149 375 N HA -0.168 4.571 4.740 -0.002 0.000 0.188 375 N C 1.565 177.115 175.510 0.067 0.000 1.019 375 N CA 1.312 54.357 53.050 -0.008 0.000 0.857 375 N CB 0.225 38.870 38.487 0.262 0.000 0.997 375 N HN 0.568 nan 8.380 nan 0.000 0.426 376 Q N 0.373 120.187 119.800 0.023 0.000 2.079 376 Q HA -0.158 4.181 4.340 -0.002 0.000 0.200 376 Q C 1.676 177.658 176.000 -0.030 0.000 0.974 376 Q CA 1.263 57.086 55.803 0.033 0.000 0.840 376 Q CB -0.139 28.607 28.738 0.013 0.000 0.898 376 Q HN 0.440 nan 8.270 nan 0.000 0.430 377 E N -0.373 119.781 120.200 -0.077 0.000 2.130 377 E HA -0.193 4.155 4.350 -0.002 0.000 0.196 377 E C 1.602 178.126 176.600 -0.127 0.000 0.998 377 E CA 1.315 57.658 56.400 -0.096 0.000 0.806 377 E CB -0.218 29.426 29.700 -0.093 0.000 0.738 377 E HN 0.306 nan 8.360 nan 0.000 0.459 378 F N 0.313 120.087 119.950 -0.294 0.000 2.053 378 F HA -0.106 4.419 4.527 -0.003 0.000 0.292 378 F C 2.163 177.752 175.800 -0.352 0.000 1.125 378 F CA 1.373 59.190 58.000 -0.305 0.000 1.193 378 F CB -0.555 38.323 39.000 -0.204 0.000 0.996 378 F HN 0.041 nan 8.300 nan 0.000 0.470 379 A N 0.203 122.905 122.820 -0.197 0.000 2.009 379 A HA -0.297 4.022 4.320 -0.002 0.000 0.222 379 A C 2.077 179.435 177.584 -0.376 0.000 1.175 379 A CA 2.035 53.782 52.037 -0.482 0.000 0.651 379 A CB -0.809 18.122 19.000 -0.114 0.000 0.815 379 A HN 0.575 nan 8.150 nan 0.000 0.459 380 Q N -0.577 119.071 119.800 -0.253 0.000 1.916 380 Q HA -0.060 4.278 4.340 -0.002 0.000 0.203 380 Q C 2.228 178.052 176.000 -0.294 0.000 0.983 380 Q CA 0.882 56.563 55.803 -0.203 0.000 0.846 380 Q CB -0.905 27.758 28.738 -0.124 0.000 0.909 380 Q HN 0.531 nan 8.270 nan 0.000 0.427 381 L N 0.651 121.655 121.223 -0.366 0.000 2.058 381 L HA -0.281 4.058 4.340 -0.002 0.000 0.226 381 L C 2.458 179.058 176.870 -0.450 0.000 1.089 381 L CA 1.727 56.309 54.840 -0.430 0.000 0.799 381 L CB -1.339 40.358 42.059 -0.602 0.000 0.900 381 L HN 0.301 nan 8.230 nan 0.000 0.442 382 L N -0.191 120.637 121.223 -0.658 0.000 1.944 382 L HA -0.250 4.089 4.340 -0.002 0.000 0.218 382 L C 2.687 179.343 176.870 -0.357 0.000 1.075 382 L CA 2.385 56.853 54.840 -0.619 0.000 0.767 382 L CB -0.859 40.658 42.059 -0.902 0.000 0.890 382 L HN 0.181 nan 8.230 nan 0.000 0.434 383 S N -1.130 114.394 115.700 -0.292 0.000 2.383 383 S HA -0.271 4.198 4.470 -0.002 0.000 0.229 383 S C 1.868 176.396 174.600 -0.120 0.000 1.030 383 S CA 1.438 59.547 58.200 -0.151 0.000 1.002 383 S CB -0.408 62.736 63.200 -0.094 0.000 0.829 383 S HN 0.585 nan 8.310 nan 0.000 0.467 384 Q N 0.132 119.847 119.800 -0.140 0.000 2.437 384 Q HA 0.035 4.374 4.340 -0.002 0.000 0.210 384 Q C 1.600 177.544 176.000 -0.094 0.000 0.972 384 Q CA 0.765 56.509 55.803 -0.099 0.000 0.903 384 Q CB 0.050 28.730 28.738 -0.096 0.000 0.967 384 Q HN 0.388 nan 8.270 nan 0.000 0.486 385 S N -1.412 114.209 115.700 -0.131 0.000 2.545 385 S HA 0.002 4.471 4.470 -0.002 0.000 0.232 385 S C 1.474 176.025 174.600 -0.082 0.000 1.070 385 S CA 0.285 58.420 58.200 -0.108 0.000 0.923 385 S CB 0.300 63.409 63.200 -0.151 0.000 0.806 385 S HN 0.323 nan 8.310 nan 0.000 0.506 386 V N 2.689 122.544 119.914 -0.098 0.000 2.428 386 V HA -0.181 3.938 4.120 -0.002 0.000 0.255 386 V C 0.351 176.431 176.094 -0.022 0.000 1.080 386 V CA 1.817 64.079 62.300 -0.063 0.000 1.083 386 V CB -0.527 31.264 31.823 -0.053 0.000 0.665 386 V HN 0.385 nan 8.190 nan 0.000 0.461 387 N N 1.118 119.805 118.700 -0.021 0.000 3.131 387 N HA 0.244 4.983 4.740 -0.002 0.000 0.312 387 N C 0.029 175.538 175.510 -0.001 0.000 1.433 387 N CA 0.107 53.155 53.050 -0.002 0.000 1.141 387 N CB -0.036 38.448 38.487 -0.004 0.000 1.431 387 N HN 0.450 nan 8.380 nan 0.000 0.523 388 N N -0.119 118.585 118.700 0.007 0.000 2.002 388 N HA 0.200 4.938 4.740 -0.002 0.000 0.222 388 N C -0.705 174.825 175.510 0.033 0.000 1.396 388 N CA 0.534 53.591 53.050 0.011 0.000 0.725 388 N CB 0.645 39.129 38.487 -0.005 0.000 1.183 388 N HN 0.304 nan 8.380 nan 0.000 0.540 389 G N 0.091 108.922 108.800 0.052 0.000 2.539 389 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.686 389 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.686 389 G C -0.072 174.919 174.900 0.151 0.000 1.258 389 G CA -0.346 44.812 45.100 0.097 0.000 0.846 389 G HN 0.040 nan 8.290 nan 0.000 0.647 390 F N 0.349 120.313 119.950 0.022 0.000 2.219 390 F HA 0.183 4.709 4.527 -0.001 0.000 0.294 390 F C 2.340 178.180 175.800 0.066 0.000 1.086 390 F CA 2.061 60.084 58.000 0.039 0.000 1.330 390 F CB 0.089 39.105 39.000 0.026 0.000 1.047 390 F HN 0.712 nan 8.300 nan 0.000 0.495 391 E N 0.068 120.508 120.200 0.399 0.000 2.333 391 E HA -0.161 4.188 4.350 -0.002 0.000 0.198 391 E C 2.039 178.785 176.600 0.244 0.000 1.007 391 E CA 0.857 57.435 56.400 0.296 0.000 0.845 391 E CB -0.129 29.663 29.700 0.152 0.000 0.766 391 E HN 0.487 nan 8.360 nan 0.000 0.507 392 A N 0.388 123.299 122.820 0.152 0.000 1.861 392 A HA -0.059 4.260 4.320 -0.002 0.000 0.212 392 A C 2.295 179.889 177.584 0.017 0.000 1.199 392 A CA 0.948 53.032 52.037 0.078 0.000 0.613 392 A CB -0.705 18.316 19.000 0.036 0.000 0.846 392 A HN 0.267 nan 8.150 nan 0.000 0.446 393 V N -0.735 119.157 119.914 -0.036 0.000 2.720 393 V HA -0.222 3.896 4.120 -0.002 0.000 0.256 393 V C 2.108 178.131 176.094 -0.117 0.000 1.082 393 V CA 2.399 64.618 62.300 -0.134 0.000 1.101 393 V CB -0.783 30.923 31.823 -0.194 0.000 0.693 393 V HN 0.685 nan 8.190 nan 0.000 0.479 394 Y N 1.260 121.468 120.300 -0.153 0.000 2.263 394 Y HA -0.043 4.506 4.550 -0.002 0.000 0.292 394 Y C 2.274 178.168 175.900 -0.009 0.000 1.130 394 Y CA 2.105 60.152 58.100 -0.088 0.000 1.179 394 Y CB -0.165 38.304 38.460 0.014 0.000 0.998 394 Y HN 0.384 nan 8.280 nan 0.000 0.532 395 E N 0.253 120.448 120.200 -0.008 0.000 2.516 395 E HA -0.038 4.310 4.350 -0.002 0.000 0.199 395 E C 1.700 178.214 176.600 -0.144 0.000 1.069 395 E CA 0.138 56.464 56.400 -0.123 0.000 0.876 395 E CB -0.146 29.621 29.700 0.112 0.000 0.843 395 E HN 0.549 nan 8.360 nan 0.000 0.530 396 L N -0.126 121.009 121.223 -0.145 0.000 2.552 396 L HA -0.081 4.258 4.340 -0.002 0.000 0.227 396 L C 2.307 179.181 176.870 0.007 0.000 1.146 396 L CA 0.588 55.380 54.840 -0.080 0.000 0.858 396 L CB -0.166 41.773 42.059 -0.199 0.000 0.969 396 L HN 0.153 nan 8.230 nan 0.000 0.451 397 T N -0.159 114.297 114.554 -0.163 0.000 2.867 397 T HA -0.140 4.209 4.350 -0.002 0.000 0.268 397 T C 1.866 176.516 174.700 -0.083 0.000 1.057 397 T CA 1.194 63.201 62.100 -0.155 0.000 1.136 397 T CB 0.078 68.694 68.868 -0.420 0.000 0.874 397 T HN 0.293 nan 8.240 nan 0.000 0.466 398 K N 0.569 120.909 120.400 -0.100 0.000 2.209 398 K HA 0.027 4.346 4.320 -0.002 0.000 0.204 398 K C 2.122 178.748 176.600 0.043 0.000 1.048 398 K CA 0.999 57.275 56.287 -0.018 0.000 0.940 398 K CB -0.114 32.389 32.500 0.005 0.000 0.729 398 K HN 0.406 nan 8.250 nan 0.000 0.451 399 M N -0.158 119.498 119.600 0.093 0.000 2.419 399 M HA -0.086 4.393 4.480 -0.002 0.000 0.264 399 M C 1.840 178.220 176.300 0.135 0.000 1.082 399 M CA 0.789 56.194 55.300 0.176 0.000 1.119 399 M CB -0.215 32.570 32.600 0.307 0.000 1.398 399 M HN 0.200 nan 8.290 nan 0.000 0.453 400 C N 0.561 119.889 119.300 0.047 0.000 2.491 400 C HA 0.029 4.488 4.460 -0.002 0.000 0.277 400 C C 1.212 176.141 174.990 -0.101 0.000 1.455 400 C CA 0.431 59.396 59.018 -0.089 0.000 1.758 400 C CB -1.044 26.677 27.740 -0.033 0.000 1.745 400 C HN 0.343 nan 8.230 nan 0.000 0.558 401 T N 1.231 115.747 114.554 -0.064 0.000 2.841 401 T HA 0.620 4.969 4.350 -0.002 0.000 0.285 401 T C -0.529 174.145 174.700 -0.044 0.000 0.991 401 T CA 0.004 62.025 62.100 -0.133 0.000 0.966 401 T CB 1.289 70.009 68.868 -0.247 0.000 0.962 401 T HN 0.077 nan 8.240 nan 0.000 0.438 402 I N 3.745 124.300 120.570 -0.026 0.000 2.530 402 I HA 0.636 4.805 4.170 -0.002 0.000 0.297 402 I C 0.023 176.196 176.117 0.094 0.000 1.011 402 I CA -1.186 60.156 61.300 0.071 0.000 1.107 402 I CB 1.958 40.024 38.000 0.111 0.000 1.285 402 I HN 0.505 nan 8.210 nan 0.000 0.436 403 R N 5.607 126.203 120.500 0.159 0.000 2.744 403 R HA 0.912 5.250 4.340 -0.002 0.000 0.279 403 R C -1.340 175.127 176.300 0.277 0.000 0.977 403 R CA -0.978 55.248 56.100 0.210 0.000 0.906 403 R CB 2.256 32.654 30.300 0.165 0.000 1.197 403 R HN 0.716 nan 8.270 nan 0.000 0.463 404 M N -0.387 119.365 119.600 0.254 0.000 2.470 404 M HA 0.493 4.972 4.480 -0.002 0.000 0.285 404 M C -1.086 175.297 176.300 0.139 0.000 1.213 404 M CA -0.742 54.723 55.300 0.275 0.000 0.901 404 M CB 2.624 35.308 32.600 0.141 0.000 1.718 404 M HN 0.705 nan 8.290 nan 0.000 0.469 405 S N 1.003 116.857 115.700 0.257 0.000 2.532 405 S HA 0.853 5.322 4.470 -0.002 0.000 0.301 405 S C -0.977 173.684 174.600 0.102 0.000 1.083 405 S CA -0.689 57.601 58.200 0.149 0.000 1.025 405 S CB 0.950 64.253 63.200 0.171 0.000 1.056 405 S HN 0.531 nan 8.310 nan 0.000 0.494 406 F N 1.685 121.829 119.950 0.324 0.000 2.371 406 F HA 0.484 5.010 4.527 -0.002 0.000 0.329 406 F C 1.596 177.567 175.800 0.286 0.000 1.107 406 F CA -0.287 57.872 58.000 0.265 0.000 1.137 406 F CB 0.682 39.773 39.000 0.151 0.000 1.214 406 F HN 0.583 nan 8.300 nan 0.000 0.536 407 V N -1.624 118.593 119.914 0.506 0.000 0.625 407 V HA -0.426 3.693 4.120 -0.002 0.000 0.092 407 V C 0.445 176.783 176.094 0.408 0.000 1.557 407 V CA 1.707 64.251 62.300 0.408 0.000 3.302 407 V CB -1.592 30.425 31.823 0.322 0.000 0.571 407 V HN 0.747 nan 8.190 nan 0.000 0.581 408 K N 2.654 123.173 120.400 0.198 0.000 2.205 408 K HA 0.622 4.941 4.320 -0.002 0.000 0.279 408 K C 0.213 176.530 176.600 -0.473 0.000 1.027 408 K CA 0.669 56.892 56.287 -0.106 0.000 0.932 408 K CB 1.337 33.798 32.500 -0.065 0.000 1.032 408 K HN 0.725 nan 8.250 nan 0.000 0.466 409 G N 1.309 109.299 108.800 -1.350 0.000 2.601 409 G HA2 0.627 4.586 3.960 -0.002 0.000 0.317 409 G HA3 0.627 4.586 3.960 -0.002 0.000 0.317 409 G C -1.085 173.306 174.900 -0.849 0.000 1.246 409 G CA -0.809 43.267 45.100 -1.706 0.000 1.012 409 G HN 0.784 nan 8.290 nan 0.000 0.494 410 W N -1.637 119.254 121.300 -0.682 0.000 3.429 410 W HA 0.754 5.412 4.660 -0.002 0.000 0.355 410 W C 0.495 176.981 176.519 -0.055 0.000 1.131 410 W CA -0.429 56.701 57.345 -0.357 0.000 1.031 410 W CB 0.360 29.642 29.460 -0.297 0.000 1.534 410 W HN 1.772 nan 8.180 nan 0.000 0.605 411 G N 0.622 109.365 108.800 -0.095 0.000 2.615 411 G HA2 0.313 4.271 3.960 -0.002 0.000 0.218 411 G HA3 0.313 4.271 3.960 -0.002 0.000 0.218 411 G C 0.105 174.998 174.900 -0.011 0.000 1.339 411 G CA 0.311 45.310 45.100 -0.167 0.000 0.884 411 G HN 1.800 nan 8.290 nan 0.000 0.559 412 A N -0.782 121.991 122.820 -0.078 0.000 2.339 412 A HA 0.558 4.877 4.320 -0.002 0.000 0.272 412 A C 1.388 178.919 177.584 -0.088 0.000 1.182 412 A CA 1.736 53.730 52.037 -0.072 0.000 0.819 412 A CB -0.426 18.500 19.000 -0.123 0.000 1.115 412 A HN 2.219 nan 8.150 nan 0.000 0.512 413 E N -2.487 117.626 120.200 -0.146 0.000 2.365 413 E HA -0.250 4.098 4.350 -0.002 0.000 0.237 413 E C -1.273 175.060 176.600 -0.445 0.000 1.238 413 E CA 1.065 57.297 56.400 -0.280 0.000 0.718 413 E CB -0.962 28.516 29.700 -0.370 0.000 1.218 413 E HN 0.498 nan 8.360 nan 0.000 0.387 414 Y N -2.257 118.024 120.300 -0.032 0.000 2.764 414 Y HA 0.208 4.757 4.550 -0.002 0.000 0.331 414 Y C 0.807 176.748 175.900 0.069 0.000 1.280 414 Y CA -0.296 57.802 58.100 -0.003 0.000 1.065 414 Y CB 0.414 38.846 38.460 -0.046 0.000 1.319 414 Y HN 0.061 nan 8.280 nan 0.000 0.453 415 H N 0.520 119.704 119.070 0.189 0.000 2.329 415 H HA 0.229 4.783 4.556 -0.002 0.000 0.306 415 H C -0.139 175.225 175.328 0.060 0.000 1.062 415 H CA 0.450 56.549 56.048 0.084 0.000 1.364 415 H CB 0.351 30.148 29.762 0.058 0.000 1.409 415 H HN 0.430 nan 8.280 nan 0.000 0.519 416 R N 1.538 122.054 120.500 0.027 0.000 2.442 416 R HA 0.013 4.352 4.340 -0.002 0.000 0.291 416 R C 0.235 176.567 176.300 0.053 0.000 1.069 416 R CA -0.085 55.974 56.100 -0.068 0.000 1.022 416 R CB 0.742 30.983 30.300 -0.097 0.000 0.976 416 R HN 0.469 nan 8.270 nan 0.000 0.443 417 Q N 0.968 120.789 119.800 0.036 0.000 2.247 417 Q HA 0.154 4.492 4.340 -0.002 0.000 0.211 417 Q C -0.629 175.456 176.000 0.141 0.000 0.861 417 Q CA 0.391 56.246 55.803 0.087 0.000 0.949 417 Q CB 0.673 29.437 28.738 0.045 0.000 1.115 417 Q HN 0.532 nan 8.270 nan 0.000 0.507 418 D N -1.019 119.419 120.400 0.064 0.000 2.859 418 D HA 0.079 4.718 4.640 -0.002 0.000 0.223 418 D C 0.514 176.489 176.300 -0.541 0.000 1.218 418 D CA -0.419 53.535 54.000 -0.077 0.000 0.850 418 D CB 2.298 43.016 40.800 -0.137 0.000 1.656 418 D HN -0.225 nan 8.370 nan 0.000 0.484 419 V N 2.989 122.134 119.914 -1.282 0.000 2.439 419 V HA -0.269 3.850 4.120 -0.002 0.000 0.253 419 V C 2.028 177.296 176.094 -1.378 0.000 1.074 419 V CA 3.499 64.600 62.300 -1.999 0.000 1.076 419 V CB -0.692 29.691 31.823 -2.400 0.000 0.664 419 V HN 0.869 nan 8.190 nan 0.000 0.461 420 T N -2.920 111.136 114.554 -0.828 0.000 2.929 420 T HA -0.155 4.194 4.350 -0.002 0.000 0.271 420 T C 1.752 176.337 174.700 -0.191 0.000 1.085 420 T CA 1.638 63.546 62.100 -0.321 0.000 1.125 420 T CB -0.629 68.138 68.868 -0.168 0.000 0.874 420 T HN 0.538 nan 8.240 nan 0.000 0.494 421 S N 1.769 117.299 115.700 -0.283 0.000 2.507 421 S HA 0.029 4.498 4.470 -0.002 0.000 0.235 421 S C 1.154 175.671 174.600 -0.138 0.000 0.988 421 S CA 0.806 58.898 58.200 -0.180 0.000 0.944 421 S CB -0.582 62.514 63.200 -0.172 0.000 0.762 421 S HN 0.929 nan 8.310 nan 0.000 0.526 422 T N 0.225 114.676 114.554 -0.172 0.000 2.875 422 T HA 0.322 4.670 4.350 -0.002 0.000 0.284 422 T C -1.798 173.000 174.700 0.165 0.000 0.995 422 T CA -2.067 60.017 62.100 -0.028 0.000 1.060 422 T CB 1.733 70.553 68.868 -0.079 0.000 0.967 422 T HN -0.111 nan 8.240 nan 0.000 0.476 423 P HA 0.011 nan 4.420 nan 0.000 0.215 423 P C 0.057 177.494 177.300 0.228 0.000 1.157 423 P CA 0.489 63.680 63.100 0.152 0.000 0.863 423 P CB -0.045 31.722 31.700 0.111 0.000 0.787 424 C N 0.254 119.760 119.300 0.344 0.000 2.626 424 C HA 0.779 5.238 4.460 -0.002 0.000 0.310 424 C C -0.399 174.960 174.990 0.614 0.000 1.191 424 C CA -0.754 58.550 59.018 0.477 0.000 1.517 424 C CB 1.271 29.319 27.740 0.513 0.000 2.102 424 C HN 0.501 nan 8.230 nan 0.000 0.479 425 W N 1.121 122.666 121.300 0.408 0.000 2.982 425 W HA 0.726 5.385 4.660 -0.002 0.000 0.344 425 W C -2.024 174.680 176.519 0.309 0.000 1.215 425 W CA -1.329 56.122 57.345 0.176 0.000 1.182 425 W CB 0.182 29.602 29.460 -0.065 0.000 1.437 425 W HN 0.801 nan 8.180 nan 0.000 0.570 426 I N -0.588 120.223 120.570 0.401 0.000 2.892 426 I HA 0.717 4.886 4.170 -0.002 0.000 0.306 426 I C -0.942 175.421 176.117 0.410 0.000 1.078 426 I CA -1.036 60.452 61.300 0.314 0.000 1.032 426 I CB 2.653 40.760 38.000 0.177 0.000 1.229 426 I HN 0.476 nan 8.210 nan 0.000 0.435 427 E N 4.100 124.514 120.200 0.357 0.000 2.199 427 E HA 0.594 4.943 4.350 -0.002 0.000 0.265 427 E C -1.614 175.106 176.600 0.201 0.000 0.882 427 E CA -0.717 55.873 56.400 0.316 0.000 0.759 427 E CB 2.146 32.122 29.700 0.460 0.000 1.148 427 E HN 0.614 nan 8.360 nan 0.000 0.412 428 I N 3.982 124.598 120.570 0.076 0.000 2.378 428 I HA 0.267 4.436 4.170 -0.002 0.000 0.291 428 I C -0.857 175.210 176.117 -0.083 0.000 0.992 428 I CA -0.893 60.436 61.300 0.048 0.000 1.154 428 I CB 1.182 39.206 38.000 0.040 0.000 1.315 428 I HN 0.517 nan 8.210 nan 0.000 0.448 429 H N 6.196 125.242 119.070 -0.040 0.000 2.623 429 H HA 0.334 4.889 4.556 -0.002 0.000 0.299 429 H C -0.766 174.473 175.328 -0.149 0.000 1.052 429 H CA -0.721 55.321 56.048 -0.010 0.000 1.231 429 H CB 0.953 30.790 29.762 0.126 0.000 1.389 429 H HN 0.265 nan 8.280 nan 0.000 0.469 430 L N 4.340 125.515 121.223 -0.079 0.000 2.356 430 L HA 0.094 4.433 4.340 -0.002 0.000 0.282 430 L C 1.102 177.959 176.870 -0.021 0.000 1.132 430 L CA 0.405 55.141 54.840 -0.174 0.000 0.923 430 L CB -0.915 40.909 42.059 -0.392 0.000 1.278 430 L HN 0.836 nan 8.230 nan 0.000 0.436 431 H N 1.682 120.728 119.070 -0.039 0.000 2.422 431 H HA -0.134 4.421 4.556 -0.002 0.000 0.298 431 H C 1.865 177.213 175.328 0.034 0.000 1.098 431 H CA 0.610 56.655 56.048 -0.005 0.000 1.315 431 H CB 0.381 30.132 29.762 -0.018 0.000 1.382 431 H HN 0.784 nan 8.280 nan 0.000 0.523 432 G N 2.102 110.996 108.800 0.157 0.000 2.587 432 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 432 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 432 G C -0.705 174.325 174.900 0.217 0.000 1.240 432 G CA 0.892 46.105 45.100 0.189 0.000 0.794 432 G HN 0.316 nan 8.290 nan 0.000 0.580 433 P HA -0.064 nan 4.420 nan 0.000 0.216 433 P C 2.065 179.472 177.300 0.178 0.000 1.150 433 P CA 0.765 63.846 63.100 -0.032 0.000 0.843 433 P CB -0.097 31.196 31.700 -0.678 0.000 0.787 434 L N -1.365 119.933 121.223 0.125 0.000 2.027 434 L HA -0.207 4.131 4.340 -0.002 0.000 0.206 434 L C 2.688 179.664 176.870 0.177 0.000 1.074 434 L CA 1.635 56.562 54.840 0.147 0.000 0.745 434 L CB -0.784 41.340 42.059 0.108 0.000 0.898 434 L HN -0.077 nan 8.230 nan 0.000 0.433 435 Q N -1.103 118.802 119.800 0.176 0.000 2.030 435 Q HA -0.285 4.054 4.340 -0.002 0.000 0.204 435 Q C 1.995 178.147 176.000 0.254 0.000 0.986 435 Q CA 2.186 58.085 55.803 0.159 0.000 0.843 435 Q CB -0.359 28.452 28.738 0.122 0.000 0.904 435 Q HN 0.506 nan 8.270 nan 0.000 0.420 436 W N 0.596 121.966 121.300 0.117 0.000 2.325 436 W HA -0.225 4.434 4.660 -0.003 0.000 0.299 436 W C 1.728 178.320 176.519 0.123 0.000 1.215 436 W CA 1.173 58.602 57.345 0.140 0.000 1.244 436 W CB -0.636 28.962 29.460 0.229 0.000 1.140 436 W HN 0.235 nan 8.180 nan 0.000 0.523 437 L N 0.833 122.275 121.223 0.365 0.000 2.027 437 L HA -0.184 4.155 4.340 -0.002 0.000 0.206 437 L C 2.312 179.246 176.870 0.107 0.000 1.074 437 L CA 2.534 57.475 54.840 0.168 0.000 0.745 437 L CB -1.409 40.746 42.059 0.159 0.000 0.898 437 L HN -0.176 nan 8.230 nan 0.000 0.433 438 D N -0.232 120.241 120.400 0.122 0.000 2.106 438 D HA -0.242 4.397 4.640 -0.002 0.000 0.194 438 D C 2.176 178.528 176.300 0.087 0.000 0.988 438 D CA 1.513 55.563 54.000 0.084 0.000 0.845 438 D CB -0.015 40.833 40.800 0.080 0.000 0.990 438 D HN 0.133 nan 8.370 nan 0.000 0.448 439 K N -0.333 120.137 120.400 0.117 0.000 2.148 439 K HA -0.211 4.108 4.320 -0.002 0.000 0.213 439 K C 2.126 178.789 176.600 0.106 0.000 1.050 439 K CA 1.475 57.828 56.287 0.110 0.000 0.932 439 K CB -0.268 32.306 32.500 0.124 0.000 0.717 439 K HN 0.078 nan 8.250 nan 0.000 0.462 440 V N 1.091 121.079 119.914 0.123 0.000 2.237 440 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 440 V C 2.181 178.276 176.094 0.001 0.000 1.046 440 V CA 1.790 64.132 62.300 0.069 0.000 1.007 440 V CB -0.455 31.384 31.823 0.028 0.000 0.638 440 V HN 0.221 nan 8.190 nan 0.000 0.445 441 L N 0.019 121.200 121.223 -0.069 0.000 2.013 441 L HA -0.230 4.108 4.340 -0.002 0.000 0.212 441 L C 2.624 179.520 176.870 0.044 0.000 1.073 441 L CA 2.439 57.183 54.840 -0.160 0.000 0.753 441 L CB -1.304 40.591 42.059 -0.273 0.000 0.890 441 L HN 0.369 nan 8.230 nan 0.000 0.432 442 T N -1.350 113.247 114.554 0.070 0.000 2.674 442 T HA -0.269 4.080 4.350 -0.002 0.000 0.265 442 T C 1.869 176.623 174.700 0.091 0.000 1.039 442 T CA 1.420 63.578 62.100 0.098 0.000 1.150 442 T CB -0.328 68.586 68.868 0.077 0.000 0.864 442 T HN 0.361 nan 8.240 nan 0.000 0.427 443 Q N 0.069 119.913 119.800 0.073 0.000 2.308 443 Q HA 0.021 4.360 4.340 -0.002 0.000 0.209 443 Q C 1.712 177.758 176.000 0.078 0.000 0.985 443 Q CA 0.853 56.696 55.803 0.067 0.000 0.881 443 Q CB -0.334 28.441 28.738 0.062 0.000 0.917 443 Q HN 0.461 nan 8.270 nan 0.000 0.443 444 M N 0.062 119.719 119.600 0.097 0.000 2.686 444 M HA 0.117 4.596 4.480 -0.002 0.000 0.216 444 M C -0.218 176.193 176.300 0.184 0.000 1.221 444 M CA -0.045 55.336 55.300 0.135 0.000 0.992 444 M CB 0.195 32.876 32.600 0.135 0.000 1.739 444 M HN 0.134 nan 8.290 nan 0.000 0.461 445 G N -1.351 107.528 108.800 0.131 0.000 2.356 445 G HA2 0.498 4.457 3.960 -0.002 0.000 0.294 445 G HA3 0.498 4.457 3.960 -0.002 0.000 0.294 445 G C -1.583 173.359 174.900 0.070 0.000 1.423 445 G CA -0.120 45.044 45.100 0.105 0.000 0.806 445 G HN 0.346 nan 8.290 nan 0.000 0.527 446 S N 0.000 115.727 115.700 0.046 0.000 2.498 446 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 446 S CA 0.000 58.220 58.200 0.033 0.000 1.107 446 S CB 0.000 63.219 63.200 0.031 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517