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_C DATA FIRST_RESID 259 DATA SEQUENCE AFWASIAYYE LNCRVGEVFH CNNNSVIVDG FTNPSNNSDR 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 0.000 177.650 177.584 0.110 0.000 1.274 259 A CA 0.000 51.968 52.037 -0.115 0.000 0.836 259 A CB 0.000 18.860 19.000 -0.233 0.000 0.831 260 F N 1.835 121.744 119.950 -0.068 0.000 2.430 260 F HA 0.240 4.769 4.527 0.003 0.000 0.362 260 F C 1.481 177.101 175.800 -0.300 0.000 1.103 260 F CA -1.287 56.601 58.000 -0.186 0.000 1.045 260 F CB 0.848 39.714 39.000 -0.224 0.000 1.276 260 F HN 0.617 nan 8.300 nan 0.000 0.444 261 W N 2.273 123.423 121.300 -0.250 0.000 2.350 261 W HA 0.033 4.694 4.660 0.002 0.000 0.289 261 W C 0.090 176.299 176.519 -0.517 0.000 1.215 261 W CA 1.252 58.309 57.345 -0.481 0.000 1.236 261 W CB -0.805 28.092 29.460 -0.938 0.000 1.130 261 W HN 0.378 nan 8.180 nan 0.000 0.541 262 A N 0.754 122.920 122.820 -1.091 0.000 3.423 262 A HA 0.729 5.050 4.320 0.003 0.000 0.226 262 A C -0.381 176.739 177.584 -0.774 0.000 1.055 262 A CA 0.052 51.477 52.037 -1.020 0.000 0.786 262 A CB 0.731 18.946 19.000 -1.309 0.000 1.400 262 A HN 0.526 nan 8.150 nan 0.000 0.673 263 S N -0.357 115.111 115.700 -0.386 0.000 2.514 263 S HA 0.253 4.725 4.470 0.003 0.000 0.183 263 S C -0.975 173.651 174.600 0.043 0.000 0.656 263 S CA -0.451 57.703 58.200 -0.076 0.000 0.872 263 S CB -1.571 61.707 63.200 0.129 0.000 1.436 263 S HN 0.868 nan 8.310 nan 0.000 0.427 264 I N 1.892 122.493 120.570 0.051 0.000 2.441 264 I HA 0.705 4.877 4.170 0.003 0.000 0.287 264 I C 0.651 176.820 176.117 0.086 0.000 1.049 264 I CA -0.617 60.754 61.300 0.119 0.000 1.381 264 I CB 1.087 39.148 38.000 0.101 0.000 1.409 264 I HN 0.743 nan 8.210 nan 0.000 0.523 265 A N 5.996 128.877 122.820 0.101 0.000 2.330 265 A HA 0.561 4.883 4.320 0.003 0.000 0.327 265 A C -0.954 176.568 177.584 -0.104 0.000 1.155 265 A CA -0.436 51.571 52.037 -0.050 0.000 0.803 265 A CB 0.902 19.867 19.000 -0.059 0.000 1.208 265 A HN 0.634 nan 8.150 nan 0.000 0.477 266 Y N 1.615 121.687 120.300 -0.381 0.000 2.334 266 Y HA 0.668 5.219 4.550 0.002 0.000 0.325 266 Y C -1.194 174.212 175.900 -0.824 0.000 1.308 266 Y CA -1.062 56.803 58.100 -0.392 0.000 1.389 266 Y CB 0.742 39.053 38.460 -0.247 0.000 1.328 266 Y HN 0.619 nan 8.280 nan 0.000 0.532 267 Y N 0.550 120.038 120.300 -1.353 0.000 2.624 267 Y HA 0.420 4.972 4.550 0.002 0.000 0.334 267 Y C -1.101 174.036 175.900 -1.271 0.000 1.155 267 Y CA -1.301 55.958 58.100 -1.402 0.000 1.046 267 Y CB 2.096 39.212 38.460 -2.239 0.000 1.316 267 Y HN 0.490 nan 8.280 nan 0.000 0.457 268 E N 2.913 122.828 120.200 -0.474 0.000 2.291 268 E HA 0.525 4.877 4.350 0.003 0.000 0.276 268 E C -0.741 175.866 176.600 0.013 0.000 0.896 268 E CA -0.530 55.750 56.400 -0.199 0.000 0.774 268 E CB 2.628 32.197 29.700 -0.218 0.000 1.227 268 E HN 0.674 nan 8.360 nan 0.000 0.413 269 L N 1.464 122.752 121.223 0.109 0.000 6.963 269 L HA -0.352 3.989 4.340 0.003 0.000 0.053 269 L C 0.927 177.938 176.870 0.235 0.000 1.740 269 L CA 1.538 56.446 54.840 0.113 0.000 1.613 269 L CB -0.628 41.467 42.059 0.060 0.000 2.780 269 L HN 0.806 nan 8.230 nan 0.000 1.092 270 N N 0.218 119.014 118.700 0.159 0.000 2.320 270 N HA 0.109 4.851 4.740 0.003 0.000 0.237 270 N C -0.621 175.007 175.510 0.196 0.000 1.129 270 N CA -0.142 53.031 53.050 0.204 0.000 0.854 270 N CB 0.155 38.695 38.487 0.088 0.000 1.083 270 N HN 0.332 nan 8.380 nan 0.000 0.504 271 C N 1.314 120.698 119.300 0.140 0.000 2.298 271 C HA 0.407 4.869 4.460 0.003 0.000 0.323 271 C C 0.733 175.692 174.990 -0.052 0.000 1.284 271 C CA -0.939 58.122 59.018 0.071 0.000 1.577 271 C CB 0.544 28.283 27.740 -0.001 0.000 2.249 271 C HN 0.459 nan 8.230 nan 0.000 0.497 272 R N 2.363 122.780 120.500 -0.138 0.000 2.640 272 R HA 0.384 4.726 4.340 0.003 0.000 0.270 272 R C -0.968 175.088 176.300 -0.407 0.000 1.024 272 R CA 0.398 56.131 56.100 -0.612 0.000 1.085 272 R CB 0.391 30.396 30.300 -0.492 0.000 0.963 272 R HN 0.614 nan 8.270 nan 0.000 0.426 273 V N 4.569 124.209 119.914 -0.458 0.000 2.531 273 V HA 0.621 4.743 4.120 0.003 0.000 0.301 273 V C 0.465 176.513 176.094 -0.077 0.000 1.034 273 V CA 0.027 62.211 62.300 -0.194 0.000 0.865 273 V CB 1.139 32.884 31.823 -0.131 0.000 0.995 273 V HN 1.161 nan 8.190 nan 0.000 0.424 274 G N 4.541 113.302 108.800 -0.064 0.000 2.796 274 G HA2 -0.156 3.806 3.960 0.003 0.000 0.226 274 G HA3 -0.156 3.806 3.960 0.003 0.000 0.226 274 G C -0.520 174.323 174.900 -0.095 0.000 1.381 274 G CA -0.367 44.698 45.100 -0.059 0.000 0.867 274 G HN 0.769 nan 8.290 nan 0.000 0.552 275 E N -1.162 118.984 120.200 -0.090 0.000 2.277 275 E HA 0.419 4.771 4.350 0.003 0.000 0.274 275 E C 0.682 177.193 176.600 -0.148 0.000 1.022 275 E CA -0.534 55.797 56.400 -0.115 0.000 0.853 275 E CB 2.313 31.948 29.700 -0.108 0.000 1.086 275 E HN 0.801 nan 8.360 nan 0.000 0.397 276 V N 4.130 123.932 119.914 -0.186 0.000 2.644 276 V HA -0.096 4.026 4.120 0.003 0.000 0.305 276 V C -0.606 175.247 176.094 -0.402 0.000 1.053 276 V CA 0.547 62.712 62.300 -0.224 0.000 1.186 276 V CB -0.219 31.502 31.823 -0.170 0.000 0.895 276 V HN 0.517 nan 8.190 nan 0.000 0.490 277 F N 7.430 127.140 119.950 -0.400 0.000 2.394 277 F HA 0.551 5.080 4.527 0.003 0.000 0.340 277 F C 0.156 175.697 175.800 -0.432 0.000 1.105 277 F CA -0.330 57.411 58.000 -0.431 0.000 1.124 277 F CB 0.730 39.566 39.000 -0.274 0.000 1.145 277 F HN 0.690 nan 8.300 nan 0.000 0.505 278 H N 4.235 122.583 119.070 -1.203 0.000 2.505 278 H HA 0.406 4.964 4.556 0.003 0.000 0.338 278 H C -0.888 173.393 175.328 -1.744 0.000 1.057 278 H CA -1.230 54.088 56.048 -1.216 0.000 1.202 278 H CB 0.954 30.088 29.762 -1.046 0.000 1.466 278 H HN 0.643 nan 8.280 nan 0.000 0.499 279 C N 3.313 121.934 119.300 -1.132 0.000 2.225 279 C HA 0.097 4.559 4.460 0.003 0.000 0.328 279 C C 1.314 175.983 174.990 -0.535 0.000 1.187 279 C CA -1.160 57.412 59.018 -0.744 0.000 1.665 279 C CB -1.427 26.061 27.740 -0.420 0.000 2.253 279 C HN 0.903 nan 8.230 nan 0.000 0.497 280 N N 1.185 119.629 118.700 -0.425 0.000 2.398 280 N HA -0.055 4.687 4.740 0.003 0.000 0.188 280 N C 0.207 175.784 175.510 0.113 0.000 1.122 280 N CA 0.201 53.224 53.050 -0.044 0.000 0.866 280 N CB 0.010 38.524 38.487 0.045 0.000 0.970 280 N HN 0.662 nan 8.380 nan 0.000 0.462 281 N N 0.224 119.000 118.700 0.127 0.000 2.472 281 N HA 0.194 4.936 4.740 0.003 0.000 0.289 281 N C -0.227 175.518 175.510 0.391 0.000 1.156 281 N CA -0.337 52.839 53.050 0.209 0.000 0.940 281 N CB 1.242 39.830 38.487 0.169 0.000 1.200 281 N HN -0.087 nan 8.380 nan 0.000 0.511 282 N N -0.442 118.420 118.700 0.270 0.000 2.336 282 N HA -0.024 4.718 4.740 0.003 0.000 0.177 282 N C -0.152 175.506 175.510 0.247 0.000 1.018 282 N CA 0.493 53.658 53.050 0.191 0.000 0.878 282 N CB 0.053 38.606 38.487 0.110 0.000 0.997 282 N HN 0.410 nan 8.380 nan 0.000 0.433 283 S N 0.558 116.405 115.700 0.245 0.000 2.457 283 S HA 0.521 4.993 4.470 0.003 0.000 0.289 283 S C -0.743 173.974 174.600 0.195 0.000 1.163 283 S CA -0.683 57.664 58.200 0.245 0.000 1.078 283 S CB 0.247 63.609 63.200 0.270 0.000 0.987 283 S HN 0.070 nan 8.310 nan 0.000 0.482 284 V N 3.450 123.458 119.914 0.156 0.000 2.567 284 V HA 0.653 4.775 4.120 0.003 0.000 0.298 284 V C -1.146 174.848 176.094 -0.167 0.000 1.047 284 V CA -0.971 61.353 62.300 0.041 0.000 0.880 284 V CB 0.994 32.962 31.823 0.241 0.000 1.009 284 V HN 0.678 nan 8.190 nan 0.000 0.429 285 I N 5.009 125.375 120.570 -0.341 0.000 2.331 285 I HA 0.519 4.691 4.170 0.003 0.000 0.292 285 I C 0.171 176.134 176.117 -0.257 0.000 0.998 285 I CA -0.496 60.597 61.300 -0.345 0.000 1.267 285 I CB 1.709 39.474 38.000 -0.392 0.000 1.386 285 I HN 0.478 nan 8.210 nan 0.000 0.476 286 V N 6.341 126.149 119.914 -0.177 0.000 2.350 286 V HA 0.368 4.489 4.120 0.003 0.000 0.276 286 V C -0.418 175.511 176.094 -0.274 0.000 1.028 286 V CA -0.351 61.825 62.300 -0.207 0.000 0.860 286 V CB 1.120 32.928 31.823 -0.024 0.000 0.990 286 V HN 0.936 nan 8.190 nan 0.000 0.453 287 D N 3.266 123.447 120.400 -0.366 0.000 2.497 287 D HA 0.595 5.237 4.640 0.003 0.000 0.243 287 D C 0.632 176.590 176.300 -0.570 0.000 1.039 287 D CA -0.395 53.316 54.000 -0.482 0.000 1.052 287 D CB 1.978 42.552 40.800 -0.377 0.000 1.344 287 D HN 0.427 nan 8.370 nan 0.000 0.553 288 G N -0.783 107.581 108.800 -0.728 0.000 3.690 288 G HA2 0.275 4.236 3.960 0.003 0.000 0.283 288 G HA3 0.275 4.236 3.960 0.003 0.000 0.283 288 G C -0.584 174.073 174.900 -0.404 0.000 1.057 288 G CA -0.307 44.452 45.100 -0.568 0.000 0.821 288 G HN 0.206 nan 8.290 nan 0.000 0.526 289 F N 0.139 119.984 119.950 -0.175 0.000 2.355 289 F HA 0.577 5.105 4.527 0.002 0.000 0.340 289 F C 0.795 176.518 175.800 -0.129 0.000 1.067 289 F CA -1.188 56.734 58.000 -0.131 0.000 1.116 289 F CB 0.552 39.484 39.000 -0.113 0.000 1.582 289 F HN -0.274 nan 8.300 nan 0.000 0.512 290 T N 0.845 115.479 114.554 0.135 0.000 3.250 290 T HA 0.190 4.541 4.350 0.003 0.000 0.391 290 T C -0.686 174.011 174.700 -0.005 0.000 1.502 290 T CA -0.538 61.575 62.100 0.021 0.000 1.320 290 T CB -0.393 68.476 68.868 0.002 0.000 1.102 290 T HN 0.354 nan 8.240 nan 0.000 0.610 291 N N 3.900 122.590 118.700 -0.017 0.000 2.472 291 N HA 0.282 5.024 4.740 0.003 0.000 0.277 291 N C -0.880 174.607 175.510 -0.038 0.000 1.081 291 N CA -1.975 51.056 53.050 -0.031 0.000 0.973 291 N CB 1.321 39.783 38.487 -0.041 0.000 1.105 291 N HN 0.094 nan 8.380 nan 0.000 0.470 292 P HA -0.121 nan 4.420 nan 0.000 0.213 292 P C -0.538 176.746 177.300 -0.027 0.000 1.170 292 P CA 1.179 64.262 63.100 -0.028 0.000 0.902 292 P CB 0.102 31.788 31.700 -0.024 0.000 0.789 293 S N 0.354 116.040 115.700 -0.023 0.000 2.442 293 S HA 0.260 4.731 4.470 0.003 0.000 0.297 293 S C 0.238 174.831 174.600 -0.012 0.000 1.131 293 S CA -0.552 57.639 58.200 -0.014 0.000 1.092 293 S CB 0.342 63.539 63.200 -0.006 0.000 0.998 293 S HN 0.111 nan 8.310 nan 0.000 0.478 294 N N 2.760 121.459 118.700 -0.001 0.000 2.714 294 N HA 0.090 4.832 4.740 0.003 0.000 0.298 294 N C 0.576 176.172 175.510 0.142 0.000 1.298 294 N CA -0.223 52.844 53.050 0.027 0.000 1.007 294 N CB 0.175 38.660 38.487 -0.004 0.000 1.318 294 N HN 0.622 nan 8.380 nan 0.000 0.516 295 N N -1.040 117.720 118.700 0.099 0.000 2.325 295 N HA -0.062 4.680 4.740 0.003 0.000 0.220 295 N C 1.108 176.658 175.510 0.066 0.000 1.176 295 N CA 0.015 53.106 53.050 0.070 0.000 0.861 295 N CB -0.059 38.434 38.487 0.011 0.000 1.230 295 N HN 0.059 nan 8.380 nan 0.000 0.479 296 S N 1.131 116.870 115.700 0.066 0.000 2.154 296 S HA -0.032 4.440 4.470 0.003 0.000 0.154 296 S C 1.165 175.816 174.600 0.086 0.000 1.392 296 S CA 1.129 59.360 58.200 0.053 0.000 2.418 296 S CB -0.526 62.691 63.200 0.029 0.000 0.325 296 S HN 0.167 nan 8.310 nan 0.000 0.348 297 D N 0.232 120.667 120.400 0.058 0.000 2.323 297 D HA 0.179 4.820 4.640 0.003 0.000 0.218 297 D C 1.146 177.449 176.300 0.004 0.000 0.973 297 D CA 0.101 54.135 54.000 0.058 0.000 0.890 297 D CB 0.201 41.016 40.800 0.024 0.000 1.011 297 D HN 0.279 nan 8.370 nan 0.000 0.499 298 R N -0.645 119.822 120.500 -0.055 0.000 2.783 298 R HA 0.327 4.668 4.340 0.003 0.000 0.276 298 R C -0.345 175.770 176.300 -0.308 0.000 1.223 298 R CA -0.064 55.940 56.100 -0.159 0.000 1.173 298 R CB 0.925 31.153 30.300 -0.120 0.000 1.157 298 R HN 0.095 nan 8.270 nan 0.000 0.600 299 C N 1.626 120.694 119.300 -0.387 0.000 3.149 299 C HA 0.216 4.678 4.460 0.003 0.000 0.383 299 C C -0.019 174.735 174.990 -0.393 0.000 1.018 299 C CA -1.071 57.607 59.018 -0.567 0.000 1.293 299 C CB -1.222 25.881 27.740 -1.062 0.000 1.640 299 C HN 0.934 nan 8.230 nan 0.000 0.546 300 C N 4.385 123.517 119.300 -0.280 0.000 2.422 300 C HA 0.824 5.285 4.460 0.003 0.000 0.364 300 C C 0.789 175.602 174.990 -0.296 0.000 1.251 300 C CA -0.257 58.617 59.018 -0.241 0.000 2.441 300 C CB 0.406 28.067 27.740 -0.131 0.000 2.393 300 C HN 0.802 nan 8.230 nan 0.000 0.606 301 L N 1.987 123.018 121.223 -0.320 0.000 3.086 301 L HA 0.358 4.699 4.340 0.003 0.000 0.274 301 L C 2.166 178.896 176.870 -0.233 0.000 1.184 301 L CA 1.145 55.753 54.840 -0.388 0.000 1.002 301 L CB -0.236 41.450 42.059 -0.621 0.000 1.383 301 L HN 1.078 nan 8.230 nan 0.000 0.582 302 G N -0.443 108.264 108.800 -0.155 0.000 2.880 302 G HA2 -0.096 3.866 3.960 0.003 0.000 0.209 302 G HA3 -0.096 3.866 3.960 0.003 0.000 0.209 302 G C 1.192 176.061 174.900 -0.053 0.000 1.157 302 G CA 0.588 45.641 45.100 -0.080 0.000 0.779 302 G HN 0.537 nan 8.290 nan 0.000 0.539 303 Q N -0.461 119.301 119.800 -0.064 0.000 2.378 303 Q HA 0.305 4.647 4.340 0.003 0.000 0.229 303 Q C 0.666 176.641 176.000 -0.041 0.000 0.882 303 Q CA -0.293 55.483 55.803 -0.046 0.000 0.936 303 Q CB -0.154 28.556 28.738 -0.047 0.000 1.092 303 Q HN 0.256 nan 8.270 nan 0.000 0.535 304 L N 2.979 124.172 121.223 -0.050 0.000 2.462 304 L HA 0.149 4.490 4.340 0.003 0.000 0.272 304 L C -0.123 176.743 176.870 -0.006 0.000 1.166 304 L CA -0.324 54.499 54.840 -0.028 0.000 0.880 304 L CB 0.942 42.990 42.059 -0.018 0.000 1.142 304 L HN 0.137 nan 8.230 nan 0.000 0.473 305 S N 3.299 118.993 115.700 -0.010 0.000 2.632 305 S HA 0.383 4.855 4.470 0.003 0.000 0.267 305 S C -0.209 174.387 174.600 -0.006 0.000 1.276 305 S CA -0.604 57.592 58.200 -0.008 0.000 0.998 305 S CB 1.456 64.648 63.200 -0.013 0.000 0.953 305 S HN 0.769 nan 8.310 nan 0.000 0.547 306 N N -1.289 117.408 118.700 -0.006 0.000 3.277 306 N HA 0.455 5.197 4.740 0.003 0.000 0.278 306 N C -0.367 175.138 175.510 -0.009 0.000 1.544 306 N CA -0.400 52.644 53.050 -0.011 0.000 0.869 306 N CB 1.293 39.775 38.487 -0.008 0.000 1.584 306 N HN 0.370 nan 8.380 nan 0.000 0.564 307 V N -2.707 117.201 119.914 -0.010 0.000 3.221 307 V HA 0.362 4.484 4.120 0.003 0.000 0.254 307 V C 0.379 176.471 176.094 -0.003 0.000 1.586 307 V CA 0.048 62.345 62.300 -0.006 0.000 1.074 307 V CB -0.084 31.735 31.823 -0.007 0.000 0.912 307 V HN 0.564 nan 8.190 nan 0.000 0.426 308 N N 1.520 120.218 118.700 -0.004 0.000 2.416 308 N HA 0.195 4.936 4.740 0.003 0.000 0.215 308 N C 0.754 176.265 175.510 0.003 0.000 1.208 308 N CA -0.220 52.830 53.050 -0.000 0.000 0.834 308 N CB 0.307 38.794 38.487 -0.000 0.000 1.072 308 N HN 0.503 nan 8.380 nan 0.000 0.472 309 R N 1.002 121.504 120.500 0.003 0.000 2.527 309 R HA 0.242 4.584 4.340 0.003 0.000 0.236 309 R C 0.500 176.805 176.300 0.009 0.000 1.257 309 R CA 0.074 56.179 56.100 0.008 0.000 1.088 309 R CB 0.531 30.836 30.300 0.008 0.000 1.396 309 R HN 0.316 nan 8.270 nan 0.000 0.571 310 N N -2.764 115.943 118.700 0.010 0.000 3.555 310 N HA -0.006 4.736 4.740 0.003 0.000 0.304 310 N C -0.117 175.398 175.510 0.008 0.000 1.165 310 N CA -0.572 52.483 53.050 0.009 0.000 0.853 310 N CB 0.223 38.718 38.487 0.012 0.000 3.588 310 N HN 0.303 nan 8.380 nan 0.000 0.711 311 S N -0.412 115.294 115.700 0.011 0.000 2.891 311 S HA 0.078 4.550 4.470 0.003 0.000 0.247 311 S C 1.593 176.201 174.600 0.014 0.000 1.063 311 S CA 0.946 59.151 58.200 0.009 0.000 0.857 311 S CB -0.034 63.172 63.200 0.010 0.000 0.800 311 S HN 0.607 nan 8.310 nan 0.000 0.540 312 T N 2.541 117.108 114.554 0.021 0.000 2.759 312 T HA 0.014 4.365 4.350 0.003 0.000 0.269 312 T C 1.606 176.329 174.700 0.037 0.000 1.042 312 T CA 1.223 63.342 62.100 0.032 0.000 1.140 312 T CB -0.457 68.431 68.868 0.034 0.000 0.864 312 T HN 0.292 nan 8.240 nan 0.000 0.455 313 I N 0.196 120.786 120.570 0.034 0.000 2.500 313 I HA 0.033 4.204 4.170 0.003 0.000 0.252 313 I C 2.428 178.563 176.117 0.029 0.000 1.142 313 I CA 0.964 62.290 61.300 0.043 0.000 1.451 313 I CB -0.256 37.768 38.000 0.040 0.000 1.093 313 I HN 0.205 nan 8.210 nan 0.000 0.430 314 E N 0.935 121.141 120.200 0.011 0.000 2.511 314 E HA -0.095 4.257 4.350 0.003 0.000 0.196 314 E C 1.552 178.126 176.600 -0.042 0.000 1.066 314 E CA 0.632 57.026 56.400 -0.010 0.000 0.871 314 E CB -0.217 29.478 29.700 -0.008 0.000 0.863 314 E HN 0.380 nan 8.360 nan 0.000 0.520 315 N N -1.855 116.824 118.700 -0.035 0.000 2.415 315 N HA -0.017 4.724 4.740 0.003 0.000 0.174 315 N C 0.932 176.349 175.510 -0.156 0.000 1.048 315 N CA 0.833 53.837 53.050 -0.078 0.000 0.895 315 N CB 0.378 38.867 38.487 0.004 0.000 1.036 315 N HN 0.055 nan 8.380 nan 0.000 0.449 316 T N 0.394 114.934 114.554 -0.023 0.000 2.978 316 T HA 0.082 4.434 4.350 0.003 0.000 0.262 316 T C 1.486 176.183 174.700 -0.004 0.000 1.063 316 T CA 0.558 62.694 62.100 0.059 0.000 1.140 316 T CB 0.067 69.021 68.868 0.142 0.000 0.886 316 T HN 0.176 nan 8.240 nan 0.000 0.470 317 R N 0.846 121.325 120.500 -0.036 0.000 2.339 317 R HA 0.154 4.496 4.340 0.003 0.000 0.199 317 R C 1.909 178.131 176.300 -0.131 0.000 1.018 317 R CA 0.531 56.594 56.100 -0.060 0.000 1.036 317 R CB 0.040 30.324 30.300 -0.026 0.000 0.899 317 R HN 0.267 nan 8.270 nan 0.000 0.473 318 R N -1.084 119.291 120.500 -0.208 0.000 2.365 318 R HA 0.107 4.449 4.340 0.003 0.000 0.223 318 R C 0.760 176.958 176.300 -0.169 0.000 0.899 318 R CA 0.160 56.135 56.100 -0.208 0.000 1.059 318 R CB 0.438 30.585 30.300 -0.255 0.000 1.086 318 R HN 0.251 nan 8.270 nan 0.000 0.522 319 H N -0.200 118.862 119.070 -0.013 0.000 2.622 319 H HA 0.197 4.755 4.556 0.004 0.000 0.269 319 H C 1.822 177.124 175.328 -0.043 0.000 0.977 319 H CA 0.127 56.177 56.048 0.003 0.000 1.179 319 H CB 0.504 30.297 29.762 0.053 0.000 1.458 319 H HN 0.096 nan 8.280 nan 0.000 0.531 320 I N 0.287 120.827 120.570 -0.051 0.000 2.179 320 I HA -0.162 4.010 4.170 0.003 0.000 0.242 320 I C 2.031 177.960 176.117 -0.313 0.000 1.088 320 I CA 1.019 62.156 61.300 -0.272 0.000 1.357 320 I CB -0.457 37.219 38.000 -0.539 0.000 1.051 320 I HN 0.331 nan 8.210 nan 0.000 0.409 321 G N 1.500 110.090 108.800 -0.349 0.000 2.661 321 G HA2 -0.396 3.565 3.960 0.003 0.000 0.327 321 G HA3 -0.396 3.565 3.960 0.003 0.000 0.327 321 G C 0.982 175.501 174.900 -0.635 0.000 1.320 321 G CA 0.582 45.424 45.100 -0.430 0.000 0.997 321 G HN 0.204 nan 8.290 nan 0.000 0.543 322 K N 2.818 123.051 120.400 -0.278 0.000 2.520 322 K HA -0.014 4.307 4.320 0.003 0.000 0.197 322 K C 2.066 178.545 176.600 -0.201 0.000 1.044 322 K CA 1.787 57.975 56.287 -0.166 0.000 0.938 322 K CB -1.248 31.263 32.500 0.018 0.000 0.767 322 K HN 1.827 nan 8.250 nan 0.000 0.481 323 G N 0.380 109.014 108.800 -0.276 0.000 2.582 323 G HA2 -0.346 3.615 3.960 0.003 0.000 0.288 323 G HA3 -0.346 3.615 3.960 0.003 0.000 0.288 323 G C -0.284 174.649 174.900 0.055 0.000 1.247 323 G CA 0.138 45.083 45.100 -0.259 0.000 0.972 323 G HN 0.292 nan 8.290 nan 0.000 0.557 324 V N 0.631 120.649 119.914 0.173 0.000 2.735 324 V HA 0.717 4.838 4.120 0.003 0.000 0.310 324 V C -0.152 176.057 176.094 0.193 0.000 1.061 324 V CA -0.104 62.350 62.300 0.257 0.000 0.913 324 V CB 1.761 33.809 31.823 0.375 0.000 1.005 324 V HN 1.098 nan 8.190 nan 0.000 0.428 325 H N 5.723 124.841 119.070 0.080 0.000 2.459 325 H HA 0.667 5.224 4.556 0.002 0.000 0.332 325 H C -1.151 174.169 175.328 -0.012 0.000 1.094 325 H CA -0.886 55.133 56.048 -0.048 0.000 1.224 325 H CB 1.519 31.218 29.762 -0.106 0.000 1.449 325 H HN 0.592 nan 8.280 nan 0.000 0.484 326 L N 5.588 126.974 121.223 0.272 0.000 2.329 326 L HA 0.363 4.705 4.340 0.003 0.000 0.279 326 L C -1.257 175.728 176.870 0.191 0.000 1.014 326 L CA -0.863 54.169 54.840 0.319 0.000 0.814 326 L CB 1.337 43.668 42.059 0.453 0.000 1.257 326 L HN 0.640 nan 8.230 nan 0.000 0.424 327 Y N 1.287 121.730 120.300 0.240 0.000 2.499 327 Y HA 0.438 4.990 4.550 0.002 0.000 0.347 327 Y C -0.866 174.992 175.900 -0.070 0.000 0.987 327 Y CA -0.893 57.266 58.100 0.097 0.000 1.044 327 Y CB 1.787 40.257 38.460 0.017 0.000 1.245 327 Y HN 0.342 nan 8.280 nan 0.000 0.461 328 Y N 3.177 123.295 120.300 -0.303 0.000 2.332 328 Y HA 0.652 5.203 4.550 0.003 0.000 0.326 328 Y C -1.617 174.125 175.900 -0.264 0.000 0.978 328 Y CA -1.185 56.551 58.100 -0.606 0.000 1.205 328 Y CB 1.268 38.747 38.460 -1.635 0.000 1.131 328 Y HN 0.504 nan 8.280 nan 0.000 0.462 329 V N 6.051 125.688 119.914 -0.460 0.000 2.577 329 V HA 0.434 4.555 4.120 0.003 0.000 0.303 329 V C 0.325 176.183 176.094 -0.395 0.000 1.042 329 V CA 0.413 62.534 62.300 -0.298 0.000 0.872 329 V CB 1.445 33.217 31.823 -0.086 0.000 0.998 329 V HN 0.939 nan 8.190 nan 0.000 0.423 330 T N 4.453 118.821 114.554 -0.309 0.000 6.478 330 T HA -0.209 4.143 4.350 0.003 0.000 0.314 330 T C 1.423 175.950 174.700 -0.290 0.000 1.477 330 T CA 2.684 64.658 62.100 -0.209 0.000 2.503 330 T CB -1.532 67.276 68.868 -0.100 0.000 2.322 330 T HN 2.947 nan 8.240 nan 0.000 1.095 331 G N -0.428 107.950 108.800 -0.705 0.000 2.138 331 G HA2 -0.113 3.849 3.960 0.003 0.000 0.193 331 G HA3 -0.113 3.849 3.960 0.003 0.000 0.193 331 G C -0.565 174.145 174.900 -0.317 0.000 0.998 331 G CA 0.195 44.984 45.100 -0.520 0.000 0.668 331 G HN 0.725 nan 8.290 nan 0.000 0.516 332 E N -0.401 119.539 120.200 -0.434 0.000 2.288 332 E HA 0.628 4.980 4.350 0.003 0.000 0.268 332 E C -0.080 176.395 176.600 -0.208 0.000 0.885 332 E CA -0.652 55.660 56.400 -0.147 0.000 0.767 332 E CB 2.929 32.556 29.700 -0.121 0.000 1.220 332 E HN 0.813 nan 8.360 nan 0.000 0.427 333 V N -0.411 119.457 119.914 -0.077 0.000 2.667 333 V HA 0.641 4.763 4.120 0.003 0.000 0.308 333 V C -1.271 174.704 176.094 -0.197 0.000 1.048 333 V CA -0.537 61.744 62.300 -0.032 0.000 0.928 333 V CB 0.925 32.856 31.823 0.180 0.000 1.004 333 V HN 0.581 nan 8.190 nan 0.000 0.444 334 Y N 1.981 122.373 120.300 0.152 0.000 2.524 334 Y HA 0.864 5.416 4.550 0.002 0.000 0.344 334 Y C 0.322 176.390 175.900 0.280 0.000 1.012 334 Y CA -0.250 57.948 58.100 0.163 0.000 1.068 334 Y CB 2.529 41.014 38.460 0.041 0.000 1.249 334 Y HN 1.084 nan 8.280 nan 0.000 0.468 335 A N 2.129 125.175 122.820 0.377 0.000 2.359 335 A HA 0.620 4.942 4.320 0.003 0.000 0.303 335 A C -1.267 176.490 177.584 0.288 0.000 1.066 335 A CA -0.653 51.575 52.037 0.320 0.000 0.730 335 A CB 1.244 20.377 19.000 0.221 0.000 1.211 335 A HN 0.725 nan 8.150 nan 0.000 0.439 336 E N 1.660 122.050 120.200 0.318 0.000 2.210 336 E HA 0.362 4.714 4.350 0.003 0.000 0.266 336 E C -1.139 175.588 176.600 0.212 0.000 0.883 336 E CA -0.544 56.007 56.400 0.252 0.000 0.761 336 E CB 1.615 31.506 29.700 0.318 0.000 1.156 336 E HN 0.719 nan 8.360 nan 0.000 0.412 337 C N 7.143 126.531 119.300 0.146 0.000 2.311 337 C HA 0.218 4.680 4.460 0.003 0.000 0.357 337 C C 1.403 176.464 174.990 0.118 0.000 1.086 337 C CA -0.496 58.598 59.018 0.127 0.000 1.486 337 C CB -1.689 26.095 27.740 0.073 0.000 1.974 337 C HN 0.852 nan 8.230 nan 0.000 0.508 338 L N 4.382 125.684 121.223 0.132 0.000 2.072 338 L HA 0.061 4.403 4.340 0.003 0.000 0.205 338 L C 2.023 178.936 176.870 0.072 0.000 1.079 338 L CA 1.444 56.348 54.840 0.106 0.000 0.752 338 L CB -0.766 41.353 42.059 0.100 0.000 0.906 338 L HN 0.742 nan 8.230 nan 0.000 0.436 339 S N -0.015 115.719 115.700 0.055 0.000 2.558 339 S HA -0.104 4.367 4.470 0.003 0.000 0.291 339 S C 0.982 175.616 174.600 0.057 0.000 1.306 339 S CA -0.376 57.845 58.200 0.035 0.000 1.056 339 S CB 0.189 63.411 63.200 0.037 0.000 0.836 339 S HN 0.303 nan 8.310 nan 0.000 0.504 340 D N 2.444 122.878 120.400 0.056 0.000 2.371 340 D HA 0.035 4.676 4.640 0.003 0.000 0.221 340 D C 0.031 176.362 176.300 0.051 0.000 0.986 340 D CA 0.673 54.706 54.000 0.055 0.000 0.899 340 D CB 0.026 40.861 40.800 0.059 0.000 0.902 340 D HN 0.313 nan 8.370 nan 0.000 0.530 341 S N 0.335 116.076 115.700 0.068 0.000 2.449 341 S HA 0.572 5.043 4.470 0.003 0.000 0.310 341 S C 0.269 174.937 174.600 0.113 0.000 1.096 341 S CA -0.882 57.367 58.200 0.082 0.000 1.095 341 S CB 2.219 65.481 63.200 0.103 0.000 1.007 341 S HN 0.267 nan 8.310 nan 0.000 0.474 342 A N 3.473 126.347 122.820 0.091 0.000 2.630 342 A HA 0.238 4.559 4.320 0.003 0.000 0.248 342 A C 0.008 177.578 177.584 -0.024 0.000 1.149 342 A CA 0.482 52.511 52.037 -0.013 0.000 0.859 342 A CB -0.208 18.742 19.000 -0.082 0.000 1.073 342 A HN 0.801 nan 8.150 nan 0.000 0.525 343 I N -1.325 119.047 120.570 -0.329 0.000 2.769 343 I HA 0.469 4.641 4.170 0.003 0.000 0.298 343 I C -1.483 174.182 176.117 -0.753 0.000 1.128 343 I CA -0.254 60.904 61.300 -0.236 0.000 1.031 343 I CB 2.147 40.135 38.000 -0.021 0.000 1.235 343 I HN 0.501 nan 8.210 nan 0.000 0.423 344 F N 4.523 124.525 119.950 0.086 0.000 2.477 344 F HA 0.590 5.118 4.527 0.001 0.000 0.335 344 F C -0.209 175.630 175.800 0.064 0.000 1.130 344 F CA -0.839 57.190 58.000 0.049 0.000 0.948 344 F CB 1.818 40.834 39.000 0.027 0.000 1.154 344 F HN -0.071 nan 8.300 nan 0.000 0.439 345 V N 2.991 122.955 119.914 0.084 0.000 2.680 345 V HA 0.497 4.618 4.120 0.003 0.000 0.309 345 V C -0.801 175.329 176.094 0.060 0.000 1.052 345 V CA -0.759 61.611 62.300 0.116 0.000 0.908 345 V CB 2.055 33.935 31.823 0.096 0.000 1.001 345 V HN 0.761 nan 8.190 nan 0.000 0.431 346 Q N 2.740 122.621 119.800 0.136 0.000 2.394 346 Q HA 0.513 4.855 4.340 0.003 0.000 0.261 346 Q C -1.163 174.939 176.000 0.170 0.000 1.023 346 Q CA -0.126 55.746 55.803 0.114 0.000 0.720 346 Q CB 1.558 30.387 28.738 0.152 0.000 1.241 346 Q HN 0.706 nan 8.270 nan 0.000 0.483 347 S N 3.697 119.491 115.700 0.156 0.000 2.669 347 S HA 0.250 4.721 4.470 0.003 0.000 0.315 347 S C 0.691 175.402 174.600 0.185 0.000 1.106 347 S CA -0.587 57.724 58.200 0.185 0.000 1.107 347 S CB 1.049 64.367 63.200 0.197 0.000 0.990 347 S HN 0.890 nan 8.310 nan 0.000 0.471 348 R N 4.148 124.764 120.500 0.193 0.000 2.154 348 R HA -0.187 4.155 4.340 0.003 0.000 0.248 348 R C 1.848 178.268 176.300 0.200 0.000 1.155 348 R CA 1.993 58.208 56.100 0.191 0.000 0.979 348 R CB -0.279 30.123 30.300 0.169 0.000 0.869 348 R HN 0.759 nan 8.270 nan 0.000 0.452 349 N N 0.084 118.904 118.700 0.200 0.000 2.148 349 N HA -0.162 4.580 4.740 0.003 0.000 0.186 349 N C 1.898 177.484 175.510 0.127 0.000 1.031 349 N CA 1.434 54.568 53.050 0.140 0.000 0.848 349 N CB -0.438 38.070 38.487 0.035 0.000 1.005 349 N HN 0.332 nan 8.380 nan 0.000 0.427 350 C N 1.471 120.836 119.300 0.110 0.000 2.411 350 C HA -0.001 4.460 4.460 0.003 0.000 0.279 350 C C 2.310 177.322 174.990 0.038 0.000 1.288 350 C CA 0.858 59.918 59.018 0.069 0.000 1.764 350 C CB -1.756 26.007 27.740 0.038 0.000 1.974 350 C HN 0.473 nan 8.230 nan 0.000 0.498 351 N N -1.355 117.387 118.700 0.070 0.000 2.109 351 N HA -0.157 4.584 4.740 0.003 0.000 0.188 351 N C 1.748 177.290 175.510 0.054 0.000 1.034 351 N CA 1.566 54.634 53.050 0.030 0.000 0.846 351 N CB -0.506 38.111 38.487 0.217 0.000 1.010 351 N HN 0.696 nan 8.380 nan 0.000 0.425 352 Y N 1.686 122.009 120.300 0.038 0.000 2.181 352 Y HA -0.346 4.206 4.550 0.003 0.000 0.284 352 Y C 2.478 178.391 175.900 0.022 0.000 1.179 352 Y CA 2.064 60.181 58.100 0.028 0.000 1.179 352 Y CB -0.519 37.951 38.460 0.017 0.000 0.973 352 Y HN 0.234 nan 8.280 nan 0.000 0.519 353 H N -1.510 117.546 119.070 -0.024 0.000 2.253 353 H HA -0.202 4.356 4.556 0.003 0.000 0.299 353 H C 1.745 176.888 175.328 -0.309 0.000 1.064 353 H CA 2.078 58.024 56.048 -0.170 0.000 1.264 353 H CB -0.488 29.166 29.762 -0.180 0.000 1.371 353 H HN 0.420 nan 8.280 nan 0.000 0.493 354 H N -0.380 118.596 119.070 -0.156 0.000 2.566 354 H HA 0.057 4.615 4.556 0.003 0.000 0.285 354 H C 1.231 176.398 175.328 -0.268 0.000 1.041 354 H CA 0.817 56.619 56.048 -0.410 0.000 1.207 354 H CB -0.302 28.735 29.762 -1.208 0.000 1.353 354 H HN 0.727 nan 8.280 nan 0.000 0.604 355 G N -0.351 108.389 108.800 -0.100 0.000 2.273 355 G HA2 -0.299 3.662 3.960 0.003 0.000 0.280 355 G HA3 -0.299 3.662 3.960 0.003 0.000 0.280 355 G C 0.144 175.196 174.900 0.254 0.000 1.047 355 G CA 0.162 45.253 45.100 -0.015 0.000 0.869 355 G HN 0.441 nan 8.290 nan 0.000 0.502 356 F N -1.099 118.883 119.950 0.053 0.000 2.266 356 F HA 0.470 4.998 4.527 0.003 0.000 0.306 356 F C 1.394 177.251 175.800 0.095 0.000 1.016 356 F CA -1.142 56.898 58.000 0.067 0.000 1.127 356 F CB 0.554 39.592 39.000 0.063 0.000 1.735 356 F HN 0.152 nan 8.300 nan 0.000 0.540 357 H N 1.737 120.950 119.070 0.238 0.000 2.511 357 H HA 0.168 4.725 4.556 0.003 0.000 0.346 357 H C -2.122 173.297 175.328 0.152 0.000 1.128 357 H CA -2.097 54.029 56.048 0.130 0.000 1.342 357 H CB 1.732 31.528 29.762 0.057 0.000 1.470 357 H HN 0.049 nan 8.280 nan 0.000 0.546 358 P HA -0.044 nan 4.420 nan 0.000 0.226 358 P C 0.554 178.066 177.300 0.354 0.000 1.146 358 P CA 1.127 64.364 63.100 0.228 0.000 0.773 358 P CB 0.481 32.221 31.700 0.067 0.000 0.772 359 S N -3.029 113.042 115.700 0.619 0.000 2.603 359 S HA 0.096 4.567 4.470 0.003 0.000 0.232 359 S C 0.542 175.158 174.600 0.027 0.000 1.016 359 S CA -0.043 58.293 58.200 0.227 0.000 0.976 359 S CB -0.291 62.981 63.200 0.120 0.000 0.921 359 S HN 0.111 nan 8.310 nan 0.000 0.516 360 T N 2.567 117.158 114.554 0.062 0.000 2.923 360 T HA 0.100 4.451 4.350 0.003 0.000 0.309 360 T C -0.041 174.616 174.700 -0.072 0.000 1.059 360 T CA 0.572 62.645 62.100 -0.046 0.000 1.133 360 T CB 0.456 69.355 68.868 0.051 0.000 1.053 360 T HN -0.041 nan 8.240 nan 0.000 0.530 361 V N 2.883 122.681 119.914 -0.194 0.000 2.513 361 V HA 0.361 4.482 4.120 0.003 0.000 0.299 361 V C 0.232 176.264 176.094 -0.103 0.000 1.035 361 V CA -0.816 61.315 62.300 -0.281 0.000 0.889 361 V CB 1.625 33.028 31.823 -0.701 0.000 0.988 361 V HN 1.074 nan 8.190 nan 0.000 0.440 362 C N 4.098 123.379 119.300 -0.033 0.000 2.391 362 C HA 0.546 5.008 4.460 0.003 0.000 0.339 362 C C 0.180 175.176 174.990 0.010 0.000 1.205 362 C CA -1.060 57.970 59.018 0.020 0.000 1.937 362 C CB 1.199 28.960 27.740 0.035 0.000 2.341 362 C HN 0.897 nan 8.230 nan 0.000 0.516 363 K N 2.713 123.098 120.400 -0.025 0.000 2.316 363 K HA 0.552 4.874 4.320 0.003 0.000 0.267 363 K C -1.146 175.322 176.600 -0.219 0.000 1.025 363 K CA -0.211 55.925 56.287 -0.250 0.000 0.896 363 K CB 0.371 32.840 32.500 -0.053 0.000 1.124 363 K HN 0.722 nan 8.250 nan 0.000 0.451 364 I N 7.284 127.686 120.570 -0.280 0.000 2.282 364 I HA 0.213 4.384 4.170 0.003 0.000 0.290 364 I C -2.106 173.928 176.117 -0.138 0.000 1.090 364 I CA -2.554 58.664 61.300 -0.137 0.000 1.231 364 I CB 0.974 38.933 38.000 -0.068 0.000 1.434 364 I HN 0.419 nan 8.210 nan 0.000 0.487 365 P HA -0.068 nan 4.420 nan 0.000 0.266 365 P C -2.297 174.992 177.300 -0.017 0.000 1.180 365 P CA -0.501 62.570 63.100 -0.048 0.000 0.765 365 P CB -0.282 31.407 31.700 -0.018 0.000 0.806 366 P HA -0.006 nan 4.420 nan 0.000 0.268 366 P C 0.804 178.123 177.300 0.032 0.000 1.204 366 P CA 0.930 64.046 63.100 0.028 0.000 0.768 366 P CB 0.342 32.064 31.700 0.037 0.000 0.842 367 G N 1.355 110.183 108.800 0.046 0.000 2.195 367 G HA2 -0.216 3.746 3.960 0.003 0.000 0.246 367 G HA3 -0.216 3.746 3.960 0.003 0.000 0.246 367 G C 0.190 175.114 174.900 0.040 0.000 0.984 367 G CA -0.003 45.124 45.100 0.045 0.000 0.633 367 G HN 0.661 nan 8.290 nan 0.000 0.525 368 C N 0.534 119.856 119.300 0.036 0.000 2.354 368 C HA 0.976 5.438 4.460 0.003 0.000 0.381 368 C C 0.925 175.945 174.990 0.050 0.000 1.240 368 C CA 0.329 59.366 59.018 0.031 0.000 2.089 368 C CB 1.483 29.231 27.740 0.015 0.000 2.234 368 C HN 1.234 nan 8.230 nan 0.000 0.544 369 S N 0.206 115.934 115.700 0.047 0.000 2.627 369 S HA 0.898 5.369 4.470 0.003 0.000 0.283 369 S C -1.396 173.262 174.600 0.096 0.000 1.127 369 S CA -0.568 57.681 58.200 0.081 0.000 0.863 369 S CB 1.721 64.947 63.200 0.043 0.000 1.121 369 S HN 1.058 nan 8.310 nan 0.000 0.479 370 L N 0.420 121.738 121.223 0.158 0.000 2.592 370 L HA 0.588 4.930 4.340 0.003 0.000 0.258 370 L C -1.253 175.701 176.870 0.141 0.000 0.926 370 L CA -0.414 54.506 54.840 0.134 0.000 0.885 370 L CB 1.940 44.031 42.059 0.054 0.000 1.380 370 L HN 0.949 nan 8.230 nan 0.000 0.415 371 K N 4.787 125.210 120.400 0.038 0.000 2.220 371 K HA 0.352 4.674 4.320 0.003 0.000 0.283 371 K C 1.113 177.634 176.600 -0.132 0.000 1.098 371 K CA -0.090 56.007 56.287 -0.318 0.000 0.928 371 K CB 0.144 32.388 32.500 -0.427 0.000 1.214 371 K HN 0.736 nan 8.250 nan 0.000 0.442 372 I N 1.156 121.698 120.570 -0.047 0.000 3.111 372 I HA 0.143 4.315 4.170 0.003 0.000 0.272 372 I C -0.105 176.115 176.117 0.172 0.000 1.268 372 I CA 0.209 61.556 61.300 0.078 0.000 1.467 372 I CB -0.097 37.988 38.000 0.142 0.000 1.087 372 I HN 0.303 nan 8.210 nan 0.000 0.467 373 F N 2.149 122.048 119.950 -0.086 0.000 2.630 373 F HA 0.456 4.984 4.527 0.002 0.000 0.325 373 F C -1.048 174.702 175.800 -0.083 0.000 1.184 373 F CA -1.015 56.962 58.000 -0.038 0.000 1.011 373 F CB 1.305 40.304 39.000 -0.002 0.000 1.268 373 F HN -0.136 nan 8.300 nan 0.000 0.480 374 N N 4.299 122.681 118.700 -0.530 0.000 2.444 374 N HA 0.252 4.994 4.740 0.003 0.000 0.262 374 N C 0.181 175.457 175.510 -0.390 0.000 0.974 374 N CA -0.212 52.657 53.050 -0.302 0.000 0.933 374 N CB 1.192 39.601 38.487 -0.130 0.000 1.137 374 N HN 0.676 nan 8.380 nan 0.000 0.498 375 N N 2.048 120.714 118.700 -0.056 0.000 2.216 375 N HA -0.158 4.584 4.740 0.003 0.000 0.183 375 N C 1.398 177.045 175.510 0.228 0.000 1.017 375 N CA 1.096 54.250 53.050 0.172 0.000 0.861 375 N CB 0.104 38.735 38.487 0.239 0.000 0.986 375 N HN 0.756 nan 8.380 nan 0.000 0.428 376 Q N 0.855 120.725 119.800 0.116 0.000 1.993 376 Q HA -0.193 4.149 4.340 0.003 0.000 0.202 376 Q C 1.625 177.664 176.000 0.065 0.000 0.984 376 Q CA 1.693 57.559 55.803 0.105 0.000 0.837 376 Q CB -0.211 28.551 28.738 0.039 0.000 0.902 376 Q HN 0.361 nan 8.270 nan 0.000 0.423 377 E N -0.323 119.878 120.200 0.001 0.000 2.136 377 E HA -0.249 4.103 4.350 0.003 0.000 0.202 377 E C 1.665 178.243 176.600 -0.036 0.000 1.019 377 E CA 1.574 57.956 56.400 -0.030 0.000 0.819 377 E CB -0.316 29.357 29.700 -0.046 0.000 0.739 377 E HN 0.452 nan 8.360 nan 0.000 0.458 378 F N 0.894 120.759 119.950 -0.141 0.000 2.051 378 F HA -0.194 4.334 4.527 0.003 0.000 0.296 378 F C 2.307 178.067 175.800 -0.066 0.000 1.122 378 F CA 1.546 59.489 58.000 -0.094 0.000 1.201 378 F CB -0.446 38.579 39.000 0.041 0.000 0.978 378 F HN -0.022 nan 8.300 nan 0.000 0.472 379 A N 0.102 123.014 122.820 0.154 0.000 1.958 379 A HA -0.284 4.037 4.320 0.003 0.000 0.221 379 A C 2.164 179.584 177.584 -0.273 0.000 1.178 379 A CA 2.109 54.068 52.037 -0.131 0.000 0.642 379 A CB -0.888 18.160 19.000 0.080 0.000 0.816 379 A HN 0.645 nan 8.150 nan 0.000 0.453 380 Q N -0.994 118.700 119.800 -0.176 0.000 1.969 380 Q HA -0.073 4.269 4.340 0.003 0.000 0.198 380 Q C 2.182 178.031 176.000 -0.253 0.000 0.978 380 Q CA 0.993 56.691 55.803 -0.176 0.000 0.830 380 Q CB -0.406 28.270 28.738 -0.103 0.000 0.896 380 Q HN 0.567 nan 8.270 nan 0.000 0.431 381 L N 0.917 121.953 121.223 -0.311 0.000 2.034 381 L HA -0.264 4.078 4.340 0.003 0.000 0.217 381 L C 2.549 179.173 176.870 -0.410 0.000 1.077 381 L CA 1.508 56.115 54.840 -0.388 0.000 0.769 381 L CB -1.138 40.596 42.059 -0.542 0.000 0.890 381 L HN 0.296 nan 8.230 nan 0.000 0.435 382 L N -0.304 120.586 121.223 -0.556 0.000 1.970 382 L HA -0.221 4.121 4.340 0.003 0.000 0.212 382 L C 2.652 179.301 176.870 -0.369 0.000 1.071 382 L CA 2.149 56.669 54.840 -0.533 0.000 0.751 382 L CB -0.708 40.935 42.059 -0.693 0.000 0.889 382 L HN 0.137 nan 8.230 nan 0.000 0.432 383 S N -0.913 114.580 115.700 -0.343 0.000 2.382 383 S HA -0.212 4.259 4.470 0.003 0.000 0.228 383 S C 1.770 176.261 174.600 -0.183 0.000 1.027 383 S CA 1.284 59.336 58.200 -0.247 0.000 0.991 383 S CB -0.352 62.716 63.200 -0.219 0.000 0.823 383 S HN 0.568 nan 8.310 nan 0.000 0.469 384 Q N 0.681 120.373 119.800 -0.181 0.000 2.488 384 Q HA 0.006 4.348 4.340 0.003 0.000 0.211 384 Q C 1.808 177.734 176.000 -0.123 0.000 0.967 384 Q CA 1.120 56.845 55.803 -0.131 0.000 0.926 384 Q CB -0.002 28.666 28.738 -0.117 0.000 0.992 384 Q HN 0.689 nan 8.270 nan 0.000 0.506 385 S N -2.105 113.502 115.700 -0.156 0.000 2.593 385 S HA 0.030 4.502 4.470 0.003 0.000 0.235 385 S C 1.609 176.136 174.600 -0.121 0.000 1.059 385 S CA 0.025 58.145 58.200 -0.132 0.000 0.953 385 S CB -0.118 62.987 63.200 -0.158 0.000 0.897 385 S HN 0.152 nan 8.310 nan 0.000 0.507 386 V N 4.091 123.917 119.914 -0.146 0.000 2.439 386 V HA -0.215 3.907 4.120 0.003 0.000 0.253 386 V C 0.478 176.525 176.094 -0.078 0.000 1.074 386 V CA 2.362 64.585 62.300 -0.128 0.000 1.076 386 V CB -1.138 30.605 31.823 -0.134 0.000 0.664 386 V HN 0.852 nan 8.190 nan 0.000 0.461 387 N N 0.415 119.074 118.700 -0.069 0.000 3.322 387 N HA 0.244 4.986 4.740 0.003 0.000 0.290 387 N C -0.118 175.372 175.510 -0.034 0.000 1.297 387 N CA 0.084 53.109 53.050 -0.042 0.000 1.167 387 N CB 0.354 38.816 38.487 -0.041 0.000 1.434 387 N HN 0.393 nan 8.380 nan 0.000 0.526 388 N N 0.111 118.796 118.700 -0.025 0.000 1.903 388 N HA 0.179 4.921 4.740 0.003 0.000 0.220 388 N C -0.584 174.931 175.510 0.008 0.000 1.427 388 N CA 0.600 53.642 53.050 -0.014 0.000 0.697 388 N CB 0.637 39.106 38.487 -0.029 0.000 1.097 388 N HN 0.589 nan 8.380 nan 0.000 0.564 389 G N 0.026 108.839 108.800 0.022 0.000 2.459 389 G HA2 -0.128 3.833 3.960 0.003 0.000 0.685 389 G HA3 -0.128 3.833 3.960 0.003 0.000 0.685 389 G C -0.005 174.954 174.900 0.099 0.000 1.303 389 G CA -0.316 44.827 45.100 0.071 0.000 0.907 389 G HN 0.045 nan 8.290 nan 0.000 0.632 390 F N 0.383 120.344 119.950 0.019 0.000 2.098 390 F HA 0.082 4.610 4.527 0.003 0.000 0.294 390 F C 2.561 178.406 175.800 0.075 0.000 1.107 390 F CA 2.403 60.426 58.000 0.037 0.000 1.234 390 F CB -0.033 38.981 39.000 0.024 0.000 1.002 390 F HN 0.805 nan 8.300 nan 0.000 0.472 391 E N 0.350 120.758 120.200 0.347 0.000 2.114 391 E HA -0.308 4.043 4.350 0.003 0.000 0.199 391 E C 2.207 178.925 176.600 0.197 0.000 1.008 391 E CA 1.403 57.971 56.400 0.280 0.000 0.810 391 E CB -0.383 29.424 29.700 0.178 0.000 0.739 391 E HN 0.467 nan 8.360 nan 0.000 0.456 392 A N 0.795 123.672 122.820 0.096 0.000 1.849 392 A HA -0.211 4.111 4.320 0.003 0.000 0.217 392 A C 2.505 180.068 177.584 -0.034 0.000 1.202 392 A CA 1.905 53.955 52.037 0.022 0.000 0.629 392 A CB -1.267 17.726 19.000 -0.012 0.000 0.834 392 A HN 0.335 nan 8.150 nan 0.000 0.447 393 V N -1.060 118.797 119.914 -0.095 0.000 2.490 393 V HA -0.244 3.878 4.120 0.003 0.000 0.250 393 V C 2.197 178.205 176.094 -0.145 0.000 1.061 393 V CA 2.552 64.746 62.300 -0.176 0.000 1.064 393 V CB -0.763 30.902 31.823 -0.264 0.000 0.670 393 V HN 0.695 nan 8.190 nan 0.000 0.461 394 Y N 1.455 121.655 120.300 -0.168 0.000 2.163 394 Y HA -0.185 4.367 4.550 0.003 0.000 0.288 394 Y C 2.364 178.271 175.900 0.012 0.000 1.136 394 Y CA 2.332 60.394 58.100 -0.062 0.000 1.147 394 Y CB -0.366 38.136 38.460 0.070 0.000 0.987 394 Y HN 0.372 nan 8.280 nan 0.000 0.509 395 E N 0.381 120.447 120.200 -0.223 0.000 2.463 395 E HA -0.129 4.222 4.350 0.003 0.000 0.201 395 E C 1.849 178.320 176.600 -0.214 0.000 1.045 395 E CA 0.474 56.696 56.400 -0.297 0.000 0.872 395 E CB -0.245 29.459 29.700 0.007 0.000 0.797 395 E HN 0.571 nan 8.360 nan 0.000 0.538 396 L N -0.045 121.069 121.223 -0.182 0.000 2.465 396 L HA -0.116 4.226 4.340 0.003 0.000 0.224 396 L C 2.332 179.204 176.870 0.002 0.000 1.145 396 L CA 0.589 55.375 54.840 -0.089 0.000 0.834 396 L CB -0.267 41.693 42.059 -0.165 0.000 0.944 396 L HN 0.157 nan 8.230 nan 0.000 0.451 397 T N -0.001 114.453 114.554 -0.167 0.000 2.788 397 T HA -0.182 4.169 4.350 0.003 0.000 0.268 397 T C 1.842 176.520 174.700 -0.036 0.000 1.044 397 T CA 1.341 63.365 62.100 -0.127 0.000 1.139 397 T CB 0.026 68.659 68.868 -0.391 0.000 0.867 397 T HN 0.328 nan 8.240 nan 0.000 0.454 398 K N 0.578 120.937 120.400 -0.067 0.000 2.280 398 K HA 0.077 4.398 4.320 0.003 0.000 0.202 398 K C 2.029 178.681 176.600 0.086 0.000 1.047 398 K CA 0.836 57.131 56.287 0.013 0.000 0.942 398 K CB -0.093 32.417 32.500 0.016 0.000 0.739 398 K HN 0.404 nan 8.250 nan 0.000 0.457 399 M N -0.163 119.525 119.600 0.147 0.000 2.562 399 M HA -0.069 4.413 4.480 0.003 0.000 0.257 399 M C 1.470 177.923 176.300 0.253 0.000 1.099 399 M CA 0.709 56.162 55.300 0.255 0.000 1.099 399 M CB -0.134 32.692 32.600 0.376 0.000 1.427 399 M HN 0.187 nan 8.290 nan 0.000 0.489 400 C N 0.498 119.885 119.300 0.145 0.000 2.576 400 C HA 0.083 4.545 4.460 0.003 0.000 0.267 400 C C 1.140 176.113 174.990 -0.027 0.000 1.364 400 C CA 0.211 59.239 59.018 0.017 0.000 1.723 400 C CB -1.012 26.757 27.740 0.049 0.000 1.778 400 C HN 0.316 nan 8.230 nan 0.000 0.572 401 T N 1.326 115.876 114.554 -0.007 0.000 2.812 401 T HA 0.605 4.957 4.350 0.003 0.000 0.282 401 T C -0.531 174.176 174.700 0.012 0.000 0.990 401 T CA 0.063 62.108 62.100 -0.092 0.000 0.960 401 T CB 1.352 70.130 68.868 -0.149 0.000 0.948 401 T HN 0.081 nan 8.240 nan 0.000 0.438 402 I N 3.908 124.494 120.570 0.026 0.000 2.509 402 I HA 0.519 4.691 4.170 0.003 0.000 0.293 402 I C -0.014 176.199 176.117 0.159 0.000 1.020 402 I CA -1.069 60.303 61.300 0.121 0.000 1.088 402 I CB 1.792 39.881 38.000 0.148 0.000 1.267 402 I HN 0.490 nan 8.210 nan 0.000 0.430 403 R N 6.744 127.377 120.500 0.222 0.000 2.480 403 R HA 0.793 5.134 4.340 0.003 0.000 0.306 403 R C -1.125 175.411 176.300 0.392 0.000 0.958 403 R CA -0.856 55.416 56.100 0.287 0.000 0.861 403 R CB 1.878 32.303 30.300 0.209 0.000 1.171 403 R HN 0.694 nan 8.270 nan 0.000 0.445 404 M N 0.255 120.058 119.600 0.339 0.000 2.326 404 M HA 0.442 4.924 4.480 0.003 0.000 0.292 404 M C -1.077 175.339 176.300 0.193 0.000 1.081 404 M CA -0.580 54.926 55.300 0.343 0.000 0.919 404 M CB 2.671 35.367 32.600 0.161 0.000 1.634 404 M HN 0.683 nan 8.290 nan 0.000 0.451 405 S N 2.006 117.919 115.700 0.356 0.000 2.651 405 S HA 0.801 5.272 4.470 0.003 0.000 0.291 405 S C -0.906 173.778 174.600 0.140 0.000 1.141 405 S CA -0.616 57.716 58.200 0.220 0.000 1.027 405 S CB 0.902 64.256 63.200 0.257 0.000 1.043 405 S HN 0.566 nan 8.310 nan 0.000 0.530 406 F N 1.294 121.475 119.950 0.385 0.000 2.420 406 F HA 0.507 5.035 4.527 0.002 0.000 0.342 406 F C 1.277 177.273 175.800 0.326 0.000 1.113 406 F CA -0.680 57.512 58.000 0.319 0.000 1.059 406 F CB 0.960 40.094 39.000 0.223 0.000 1.128 406 F HN 0.528 nan 8.300 nan 0.000 0.475 407 V N -0.493 119.766 119.914 0.575 0.000 0.465 407 V HA -0.404 3.718 4.120 0.003 0.000 0.092 407 V C 0.705 177.034 176.094 0.393 0.000 2.474 407 V CA 1.715 64.293 62.300 0.462 0.000 3.680 407 V CB -1.382 30.642 31.823 0.335 0.000 0.959 407 V HN 0.697 nan 8.190 nan 0.000 1.006 408 K N 0.991 121.502 120.400 0.186 0.000 2.095 408 K HA 0.673 4.995 4.320 0.003 0.000 0.252 408 K C 0.290 176.505 176.600 -0.642 0.000 0.977 408 K CA 0.557 56.745 56.287 -0.165 0.000 0.900 408 K CB 1.597 34.059 32.500 -0.064 0.000 1.060 408 K HN 0.535 nan 8.250 nan 0.000 0.449 409 G N -0.118 108.008 108.800 -1.124 0.000 3.016 409 G HA2 0.702 4.664 3.960 0.003 0.000 0.270 409 G HA3 0.702 4.664 3.960 0.003 0.000 0.270 409 G C -1.337 173.180 174.900 -0.637 0.000 1.352 409 G CA -0.687 43.553 45.100 -1.434 0.000 1.060 409 G HN 0.737 nan 8.290 nan 0.000 0.538 410 W N -2.396 118.501 121.300 -0.672 0.000 2.894 410 W HA 0.673 5.335 4.660 0.003 0.000 0.424 410 W C 0.462 177.000 176.519 0.032 0.000 1.072 410 W CA -0.260 56.921 57.345 -0.273 0.000 1.194 410 W CB 0.216 29.517 29.460 -0.266 0.000 1.471 410 W HN 1.950 nan 8.180 nan 0.000 0.608 411 G N 0.829 109.728 108.800 0.164 0.000 2.698 411 G HA2 0.294 4.255 3.960 0.003 0.000 0.233 411 G HA3 0.294 4.255 3.960 0.003 0.000 0.233 411 G C 0.252 175.162 174.900 0.017 0.000 1.352 411 G CA 0.534 45.635 45.100 0.001 0.000 0.879 411 G HN 1.955 nan 8.290 nan 0.000 0.567 412 A N -1.580 121.196 122.820 -0.072 0.000 2.275 412 A HA 0.534 4.856 4.320 0.003 0.000 0.276 412 A C 1.545 179.056 177.584 -0.123 0.000 1.232 412 A CA 1.686 53.671 52.037 -0.087 0.000 0.814 412 A CB -0.263 18.656 19.000 -0.135 0.000 1.145 412 A HN 1.970 nan 8.150 nan 0.000 0.508 413 E N -2.965 117.132 120.200 -0.172 0.000 2.885 413 E HA -0.248 4.103 4.350 0.003 0.000 0.267 413 E C -1.196 175.152 176.600 -0.420 0.000 1.100 413 E CA 1.765 57.982 56.400 -0.305 0.000 0.779 413 E CB -0.985 28.462 29.700 -0.423 0.000 1.383 413 E HN 0.506 nan 8.360 nan 0.000 0.443 414 Y N -2.038 118.230 120.300 -0.055 0.000 2.744 414 Y HA 0.249 4.800 4.550 0.002 0.000 0.330 414 Y C 1.089 177.005 175.900 0.027 0.000 1.263 414 Y CA -0.410 57.675 58.100 -0.024 0.000 1.065 414 Y CB 0.524 38.947 38.460 -0.062 0.000 1.306 414 Y HN -0.075 nan 8.280 nan 0.000 0.459 415 H N 1.121 120.289 119.070 0.164 0.000 2.273 415 H HA 0.181 4.739 4.556 0.003 0.000 0.311 415 H C -0.193 175.168 175.328 0.055 0.000 1.057 415 H CA 0.711 56.802 56.048 0.071 0.000 1.360 415 H CB 0.316 30.103 29.762 0.042 0.000 1.414 415 H HN 0.508 nan 8.280 nan 0.000 0.516 416 R N 2.029 122.532 120.500 0.005 0.000 2.480 416 R HA -0.046 4.295 4.340 0.003 0.000 0.303 416 R C 0.506 176.806 176.300 0.001 0.000 0.985 416 R CA 0.100 56.161 56.100 -0.066 0.000 1.051 416 R CB 0.514 30.802 30.300 -0.020 0.000 0.935 416 R HN 0.536 nan 8.270 nan 0.000 0.410 417 Q N 1.011 120.785 119.800 -0.043 0.000 2.319 417 Q HA 0.076 4.418 4.340 0.003 0.000 0.209 417 Q C -0.327 175.734 176.000 0.101 0.000 0.884 417 Q CA 0.573 56.395 55.803 0.032 0.000 0.938 417 Q CB 0.479 29.200 28.738 -0.029 0.000 1.098 417 Q HN 0.545 nan 8.270 nan 0.000 0.517 418 D N -0.713 119.678 120.400 -0.015 0.000 2.819 418 D HA 0.050 4.691 4.640 0.003 0.000 0.232 418 D C 0.634 176.523 176.300 -0.685 0.000 1.160 418 D CA -0.533 53.357 54.000 -0.183 0.000 0.858 418 D CB 2.330 43.008 40.800 -0.202 0.000 1.610 418 D HN -0.206 nan 8.370 nan 0.000 0.481 419 V N 3.447 122.482 119.914 -1.464 0.000 2.527 419 V HA -0.267 3.855 4.120 0.003 0.000 0.255 419 V C 2.081 177.260 176.094 -1.525 0.000 1.081 419 V CA 3.602 64.597 62.300 -2.175 0.000 1.092 419 V CB -0.737 29.611 31.823 -2.460 0.000 0.673 419 V HN 0.850 nan 8.190 nan 0.000 0.470 420 T N -2.933 111.024 114.554 -0.996 0.000 2.929 420 T HA -0.152 4.199 4.350 0.003 0.000 0.271 420 T C 1.784 176.301 174.700 -0.305 0.000 1.085 420 T CA 1.668 63.464 62.100 -0.506 0.000 1.125 420 T CB -0.597 68.105 68.868 -0.276 0.000 0.874 420 T HN 0.541 nan 8.240 nan 0.000 0.494 421 S N 1.685 117.171 115.700 -0.358 0.000 2.474 421 S HA 0.032 4.503 4.470 0.003 0.000 0.235 421 S C 1.236 175.744 174.600 -0.153 0.000 0.997 421 S CA 0.809 58.889 58.200 -0.199 0.000 0.949 421 S CB -0.527 62.572 63.200 -0.169 0.000 0.766 421 S HN 0.928 nan 8.310 nan 0.000 0.517 422 T N 0.467 114.875 114.554 -0.243 0.000 2.909 422 T HA 0.294 4.645 4.350 0.003 0.000 0.286 422 T C -1.736 173.011 174.700 0.077 0.000 1.002 422 T CA -1.919 60.126 62.100 -0.093 0.000 1.074 422 T CB 1.413 70.194 68.868 -0.145 0.000 0.984 422 T HN -0.087 nan 8.240 nan 0.000 0.495 423 P HA 0.044 nan 4.420 nan 0.000 0.216 423 P C -0.004 177.417 177.300 0.202 0.000 1.153 423 P CA 0.434 63.620 63.100 0.142 0.000 0.848 423 P CB -0.057 31.717 31.700 0.123 0.000 0.787 424 C N 0.105 119.595 119.300 0.315 0.000 2.686 424 C HA 0.740 5.201 4.460 0.003 0.000 0.318 424 C C -0.451 174.882 174.990 0.573 0.000 1.160 424 C CA -0.829 58.417 59.018 0.380 0.000 1.396 424 C CB 1.262 29.320 27.740 0.529 0.000 1.924 424 C HN 0.468 nan 8.230 nan 0.000 0.471 425 W N 1.135 122.565 121.300 0.215 0.000 2.923 425 W HA 0.822 5.483 4.660 0.002 0.000 0.373 425 W C -1.778 174.887 176.519 0.242 0.000 1.205 425 W CA -1.361 56.042 57.345 0.097 0.000 1.180 425 W CB 0.171 29.554 29.460 -0.128 0.000 1.477 425 W HN 0.765 nan 8.180 nan 0.000 0.581 426 I N -0.620 120.178 120.570 0.380 0.000 3.145 426 I HA 0.723 4.895 4.170 0.003 0.000 0.313 426 I C -1.110 175.248 176.117 0.402 0.000 1.122 426 I CA -1.117 60.361 61.300 0.297 0.000 0.987 426 I CB 2.578 40.713 38.000 0.226 0.000 1.236 426 I HN 0.479 nan 8.210 nan 0.000 0.453 427 E N 2.882 123.286 120.200 0.340 0.000 2.244 427 E HA 0.560 4.912 4.350 0.003 0.000 0.260 427 E C -1.645 175.125 176.600 0.283 0.000 0.884 427 E CA -0.580 56.025 56.400 0.341 0.000 0.777 427 E CB 1.958 31.936 29.700 0.462 0.000 1.197 427 E HN 0.564 nan 8.360 nan 0.000 0.416 428 I N 3.818 124.490 120.570 0.170 0.000 2.359 428 I HA 0.310 4.482 4.170 0.003 0.000 0.294 428 I C -0.712 175.434 176.117 0.048 0.000 0.987 428 I CA -0.921 60.468 61.300 0.149 0.000 1.225 428 I CB 1.110 39.176 38.000 0.110 0.000 1.366 428 I HN 0.527 nan 8.210 nan 0.000 0.466 429 H N 5.932 125.008 119.070 0.011 0.000 2.551 429 H HA 0.386 4.944 4.556 0.003 0.000 0.321 429 H C -0.863 174.431 175.328 -0.057 0.000 1.028 429 H CA -0.715 55.363 56.048 0.049 0.000 1.215 429 H CB 1.296 31.161 29.762 0.171 0.000 1.414 429 H HN 0.251 nan 8.280 nan 0.000 0.480 430 L N 4.343 125.574 121.223 0.013 0.000 2.302 430 L HA 0.153 4.494 4.340 0.003 0.000 0.285 430 L C 1.130 178.022 176.870 0.037 0.000 1.090 430 L CA 0.321 55.102 54.840 -0.097 0.000 0.866 430 L CB -0.635 41.200 42.059 -0.372 0.000 1.244 430 L HN 0.852 nan 8.230 nan 0.000 0.435 431 H N 2.064 121.121 119.070 -0.022 0.000 2.353 431 H HA -0.123 4.435 4.556 0.003 0.000 0.300 431 H C 1.845 177.153 175.328 -0.033 0.000 1.090 431 H CA 0.664 56.703 56.048 -0.015 0.000 1.327 431 H CB 0.365 30.111 29.762 -0.025 0.000 1.383 431 H HN 0.787 nan 8.280 nan 0.000 0.508 432 G N 2.154 110.993 108.800 0.065 0.000 2.764 432 G HA2 -0.282 3.680 3.960 0.003 0.000 0.219 432 G HA3 -0.282 3.680 3.960 0.003 0.000 0.219 432 G C -0.748 174.132 174.900 -0.032 0.000 1.259 432 G CA 1.254 46.343 45.100 -0.019 0.000 0.793 432 G HN 0.323 nan 8.290 nan 0.000 0.633 433 P HA -0.112 nan 4.420 nan 0.000 0.216 433 P C 2.174 179.601 177.300 0.212 0.000 1.157 433 P CA 0.982 64.006 63.100 -0.126 0.000 0.880 433 P CB -0.167 31.166 31.700 -0.612 0.000 0.791 434 L N -1.469 119.838 121.223 0.140 0.000 1.976 434 L HA -0.265 4.076 4.340 0.003 0.000 0.209 434 L C 2.713 179.701 176.870 0.196 0.000 1.071 434 L CA 1.594 56.541 54.840 0.178 0.000 0.746 434 L CB -1.029 41.106 42.059 0.127 0.000 0.890 434 L HN -0.073 nan 8.230 nan 0.000 0.432 435 Q N -0.483 119.404 119.800 0.145 0.000 2.028 435 Q HA -0.298 4.044 4.340 0.003 0.000 0.213 435 Q C 1.925 178.069 176.000 0.241 0.000 1.017 435 Q CA 2.548 58.426 55.803 0.126 0.000 0.875 435 Q CB -0.484 28.282 28.738 0.047 0.000 0.962 435 Q HN 0.388 nan 8.270 nan 0.000 0.413 436 W N -0.140 121.234 121.300 0.123 0.000 2.298 436 W HA -0.247 4.415 4.660 0.002 0.000 0.328 436 W C 2.084 178.669 176.519 0.110 0.000 1.259 436 W CA 1.322 58.748 57.345 0.135 0.000 1.251 436 W CB -1.318 28.276 29.460 0.224 0.000 1.161 436 W HN 0.344 nan 8.180 nan 0.000 0.466 437 L N 0.773 122.244 121.223 0.413 0.000 2.054 437 L HA -0.308 4.034 4.340 0.003 0.000 0.220 437 L C 2.081 179.024 176.870 0.122 0.000 1.081 437 L CA 2.724 57.689 54.840 0.208 0.000 0.780 437 L CB -1.586 40.611 42.059 0.230 0.000 0.893 437 L HN -0.016 nan 8.230 nan 0.000 0.438 438 D N -1.060 119.430 120.400 0.151 0.000 2.084 438 D HA -0.187 4.455 4.640 0.003 0.000 0.194 438 D C 2.074 178.437 176.300 0.105 0.000 0.990 438 D CA 1.375 55.446 54.000 0.118 0.000 0.826 438 D CB 0.012 40.880 40.800 0.113 0.000 0.971 438 D HN 0.290 nan 8.370 nan 0.000 0.453 439 K N -0.188 120.292 120.400 0.133 0.000 2.281 439 K HA -0.095 4.227 4.320 0.003 0.000 0.203 439 K C 2.015 178.661 176.600 0.077 0.000 1.046 439 K CA 0.743 57.102 56.287 0.120 0.000 0.938 439 K CB 0.078 32.681 32.500 0.173 0.000 0.737 439 K HN 0.174 nan 8.250 nan 0.000 0.458 440 V N 1.403 121.343 119.914 0.042 0.000 2.407 440 V HA -0.157 3.964 4.120 0.003 0.000 0.245 440 V C 2.170 178.227 176.094 -0.062 0.000 1.041 440 V CA 1.227 63.503 62.300 -0.041 0.000 1.040 440 V CB -0.386 31.369 31.823 -0.114 0.000 0.671 440 V HN 0.208 nan 8.190 nan 0.000 0.455 441 L N -0.113 121.064 121.223 -0.076 0.000 2.044 441 L HA -0.120 4.222 4.340 0.003 0.000 0.205 441 L C 2.708 179.645 176.870 0.112 0.000 1.075 441 L CA 1.862 56.633 54.840 -0.115 0.000 0.747 441 L CB -1.057 40.909 42.059 -0.155 0.000 0.903 441 L HN 0.336 nan 8.230 nan 0.000 0.435 442 T N -0.579 114.042 114.554 0.112 0.000 2.622 442 T HA -0.333 4.018 4.350 0.003 0.000 0.266 442 T C 1.744 176.504 174.700 0.099 0.000 1.047 442 T CA 1.868 64.040 62.100 0.121 0.000 1.159 442 T CB -0.417 68.506 68.868 0.093 0.000 0.863 442 T HN 0.438 nan 8.240 nan 0.000 0.422 443 Q N 0.556 120.398 119.800 0.070 0.000 2.443 443 Q HA -0.023 4.319 4.340 0.003 0.000 0.213 443 Q C 1.704 177.739 176.000 0.058 0.000 0.982 443 Q CA 1.053 56.889 55.803 0.054 0.000 0.894 443 Q CB -0.435 28.325 28.738 0.037 0.000 0.947 443 Q HN 0.511 nan 8.270 nan 0.000 0.480 444 M N 0.600 120.252 119.600 0.086 0.000 2.505 444 M HA 0.179 4.661 4.480 0.003 0.000 0.230 444 M C 0.447 176.835 176.300 0.147 0.000 1.153 444 M CA 0.095 55.462 55.300 0.112 0.000 0.997 444 M CB 0.777 33.461 32.600 0.141 0.000 1.606 444 M HN 0.204 nan 8.290 nan 0.000 0.481 445 G N 1.198 110.070 108.800 0.121 0.000 2.448 445 G HA2 0.297 4.259 3.960 0.003 0.000 0.309 445 G HA3 0.297 4.259 3.960 0.003 0.000 0.309 445 G C 0.446 175.377 174.900 0.051 0.000 1.027 445 G CA -0.272 44.882 45.100 0.090 0.000 1.104 445 G HN 0.428 nan 8.290 nan 0.000 0.428 446 S N 0.000 115.724 115.700 0.040 0.000 2.498 446 S HA 0.000 4.472 4.470 0.003 0.000 0.327 446 S CA 0.000 58.213 58.200 0.022 0.000 1.107 446 S CB 0.000 63.203 63.200 0.005 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517