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 2w47_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASPVIYQAED AIIYNAILET VNAGYTGSCY VNYHNEVGGY IEWNVNAPSS DATA SEQUENCE GSYALIFRYA NGTTANRPMR ITVNGNIVKP SMDFVSTGAW TTWNEAGIVA DATA SEQUENCE NLNQGNNVIR ATAIASDGGP NVDYLKVFSA NAFQP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.038 19.000 0.063 0.000 0.831 3 S N 2.022 117.726 115.700 0.007 0.000 2.579 3 S HA 0.494 4.944 4.470 -0.034 0.000 0.275 3 S C -2.196 172.410 174.600 0.010 0.000 1.345 3 S CA -0.361 57.828 58.200 -0.018 0.000 1.031 3 S CB -0.082 63.094 63.200 -0.040 0.000 0.892 3 S HN 0.599 nan 8.310 nan 0.000 0.529 4 P HA 0.167 nan 4.420 nan 0.000 0.267 4 P C -1.153 176.146 177.300 -0.002 0.000 1.200 4 P CA -0.260 62.881 63.100 0.070 0.000 0.772 4 P CB 0.310 32.017 31.700 0.012 0.000 0.855 5 V N 4.396 124.319 119.914 0.016 0.000 2.398 5 V HA 0.267 4.367 4.120 -0.034 0.000 0.286 5 V C 0.280 176.226 176.094 -0.246 0.000 1.026 5 V CA -0.589 61.619 62.300 -0.154 0.000 0.868 5 V CB 1.200 32.922 31.823 -0.168 0.000 0.982 5 V HN 0.365 nan 8.190 nan 0.000 0.443 6 I N 4.990 125.330 120.570 -0.384 0.000 2.315 6 I HA 0.324 4.474 4.170 -0.034 0.000 0.291 6 I C -0.627 175.173 176.117 -0.529 0.000 1.006 6 I CA -0.383 60.656 61.300 -0.436 0.000 1.265 6 I CB 0.780 38.471 38.000 -0.515 0.000 1.387 6 I HN 0.550 nan 8.210 nan 0.000 0.475 7 Y N 4.940 125.032 120.300 -0.346 0.000 2.504 7 Y HA 0.241 4.771 4.550 -0.034 0.000 0.339 7 Y C 0.890 176.684 175.900 -0.175 0.000 0.974 7 Y CA -0.435 57.428 58.100 -0.395 0.000 1.232 7 Y CB 0.614 38.506 38.460 -0.948 0.000 1.108 7 Y HN 0.470 nan 8.280 nan 0.000 0.509 8 Q N 1.291 121.208 119.800 0.194 0.000 2.368 8 Q HA 0.242 4.562 4.340 -0.034 0.000 0.237 8 Q C 1.211 177.576 176.000 0.609 0.000 0.987 8 Q CA 0.384 56.391 55.803 0.340 0.000 0.896 8 Q CB 1.472 30.331 28.738 0.201 0.000 1.241 8 Q HN 0.893 nan 8.270 nan 0.000 0.485 9 A N 2.176 125.313 122.820 0.528 0.000 1.917 9 A HA -0.266 4.034 4.320 -0.034 0.000 0.219 9 A C 1.626 179.352 177.584 0.237 0.000 1.182 9 A CA 2.252 54.551 52.037 0.436 0.000 0.633 9 A CB -0.573 18.601 19.000 0.290 0.000 0.819 9 A HN 0.860 nan 8.150 nan 0.000 0.448 10 E N -0.922 119.391 120.200 0.188 0.000 2.338 10 E HA -0.183 4.147 4.350 -0.034 0.000 0.197 10 E C 0.268 176.934 176.600 0.111 0.000 1.007 10 E CA 1.232 57.690 56.400 0.097 0.000 0.849 10 E CB -0.283 29.462 29.700 0.074 0.000 0.774 10 E HN 0.531 nan 8.360 nan 0.000 0.506 11 D N 0.927 121.464 120.400 0.227 0.000 2.349 11 D HA 0.184 4.804 4.640 -0.034 0.000 0.214 11 D C 0.344 176.748 176.300 0.172 0.000 1.063 11 D CA 0.284 54.429 54.000 0.243 0.000 0.847 11 D CB 0.571 41.572 40.800 0.333 0.000 0.933 11 D HN 0.256 nan 8.370 nan 0.000 0.513 12 A N 0.600 123.379 122.820 -0.068 0.000 2.332 12 A HA 0.450 4.750 4.320 -0.034 0.000 0.258 12 A C 0.223 177.637 177.584 -0.283 0.000 1.087 12 A CA -0.283 51.410 52.037 -0.574 0.000 0.802 12 A CB 0.470 18.807 19.000 -1.104 0.000 1.042 12 A HN 0.076 nan 8.150 nan 0.000 0.489 13 I N 1.769 122.184 120.570 -0.258 0.000 2.331 13 I HA 0.341 4.491 4.170 -0.034 0.000 0.292 13 I C 0.046 176.056 176.117 -0.178 0.000 0.998 13 I CA 0.020 61.239 61.300 -0.135 0.000 1.267 13 I CB 0.784 38.768 38.000 -0.027 0.000 1.386 13 I HN 0.589 nan 8.210 nan 0.000 0.476 14 I N 4.116 124.554 120.570 -0.221 0.000 2.646 14 I HA 0.593 4.743 4.170 -0.034 0.000 0.299 14 I C -1.656 174.222 176.117 -0.398 0.000 1.036 14 I CA -0.912 60.181 61.300 -0.345 0.000 1.074 14 I CB 2.249 40.023 38.000 -0.376 0.000 1.258 14 I HN 0.520 nan 8.210 nan 0.000 0.430 15 Y N 5.103 124.913 120.300 -0.817 0.000 2.386 15 Y HA 0.395 4.929 4.550 -0.027 0.000 0.334 15 Y C -0.149 175.336 175.900 -0.692 0.000 1.002 15 Y CA -0.702 56.903 58.100 -0.825 0.000 1.068 15 Y CB 1.199 38.833 38.460 -1.377 0.000 1.203 15 Y HN 0.833 nan 8.280 nan 0.000 0.443 16 N N 2.839 120.805 118.700 -1.223 0.000 2.714 16 N HA -0.179 4.541 4.740 -0.034 0.000 0.252 16 N C -1.237 173.510 175.510 -1.271 0.000 1.014 16 N CA 1.395 53.652 53.050 -1.321 0.000 0.735 16 N CB -1.007 36.860 38.487 -1.033 0.000 0.924 16 N HN 0.925 nan 8.380 nan 0.000 0.540 17 A N -0.563 121.631 122.820 -1.042 0.000 2.612 17 A HA 0.823 5.123 4.320 -0.034 0.000 0.293 17 A C -0.313 177.020 177.584 -0.419 0.000 1.075 17 A CA -0.797 50.852 52.037 -0.646 0.000 0.680 17 A CB 1.457 20.027 19.000 -0.716 0.000 1.279 17 A HN 0.352 nan 8.150 nan 0.000 0.411 18 I N -1.617 118.811 120.570 -0.236 0.000 3.108 18 I HA 0.782 4.932 4.170 -0.034 0.000 0.312 18 I C -1.323 174.677 176.117 -0.194 0.000 1.095 18 I CA -1.291 59.904 61.300 -0.174 0.000 1.000 18 I CB 1.906 39.850 38.000 -0.093 0.000 1.229 18 I HN 0.519 nan 8.210 nan 0.000 0.454 19 L N 2.624 123.731 121.223 -0.192 0.000 2.275 19 L HA 0.562 4.882 4.340 -0.034 0.000 0.288 19 L C -0.180 176.506 176.870 -0.308 0.000 1.046 19 L CA -0.204 54.495 54.840 -0.234 0.000 0.805 19 L CB 1.232 43.188 42.059 -0.171 0.000 1.193 19 L HN 0.801 nan 8.230 nan 0.000 0.426 20 E N 0.804 120.684 120.200 -0.534 0.000 2.456 20 E HA 0.518 4.848 4.350 -0.034 0.000 0.276 20 E C -0.559 175.529 176.600 -0.854 0.000 0.981 20 E CA -0.692 55.368 56.400 -0.567 0.000 0.814 20 E CB 2.058 31.490 29.700 -0.446 0.000 1.382 20 E HN 0.442 nan 8.360 nan 0.000 0.459 21 T N -2.240 112.021 114.554 -0.488 0.000 3.209 21 T HA 0.200 4.530 4.350 -0.034 0.000 0.295 21 T C 1.207 175.985 174.700 0.130 0.000 0.977 21 T CA 0.156 62.067 62.100 -0.315 0.000 0.922 21 T CB 0.005 68.812 68.868 -0.101 0.000 1.152 21 T HN 0.204 nan 8.240 nan 0.000 0.527 22 V N 2.107 122.094 119.914 0.122 0.000 2.255 22 V HA -0.066 4.033 4.120 -0.034 0.000 0.247 22 V C 0.861 177.151 176.094 0.327 0.000 1.051 22 V CA 1.525 63.943 62.300 0.196 0.000 1.018 22 V CB -0.716 31.171 31.823 0.107 0.000 0.641 22 V HN 0.601 nan 8.190 nan 0.000 0.445 23 N N 0.065 119.070 118.700 0.509 0.000 2.426 23 N HA 0.559 5.278 4.740 -0.034 0.000 0.275 23 N C -0.230 175.641 175.510 0.601 0.000 1.019 23 N CA 0.091 53.401 53.050 0.434 0.000 0.941 23 N CB 1.337 40.000 38.487 0.294 0.000 1.123 23 N HN 0.433 nan 8.380 nan 0.000 0.486 24 A N 1.481 124.556 122.820 0.425 0.000 2.448 24 A HA 0.492 4.792 4.320 -0.034 0.000 0.239 24 A C 1.453 179.293 177.584 0.427 0.000 1.080 24 A CA 0.642 52.879 52.037 0.333 0.000 0.779 24 A CB -0.332 18.779 19.000 0.185 0.000 1.026 24 A HN 0.958 nan 8.150 nan 0.000 0.499 25 G N -0.891 107.969 108.800 0.100 0.000 2.201 25 G HA2 -0.186 3.754 3.960 -0.034 0.000 0.212 25 G HA3 -0.186 3.754 3.960 -0.034 0.000 0.212 25 G C 0.176 174.676 174.900 -0.667 0.000 0.994 25 G CA 0.417 45.496 45.100 -0.035 0.000 0.644 25 G HN 1.930 nan 8.290 nan 0.000 0.508 26 Y N 1.803 121.743 120.300 -0.599 0.000 2.296 26 Y HA 0.638 5.169 4.550 -0.031 0.000 0.343 26 Y C 0.792 176.499 175.900 -0.322 0.000 1.292 26 Y CA -0.066 57.553 58.100 -0.802 0.000 1.490 26 Y CB 0.223 38.499 38.460 -0.308 0.000 1.359 26 Y HN 0.472 nan 8.280 nan 0.000 0.599 27 T N -1.598 112.938 114.554 -0.031 0.000 2.942 27 T HA 0.701 5.031 4.350 -0.034 0.000 0.289 27 T C 0.469 175.307 174.700 0.229 0.000 1.044 27 T CA -0.295 61.832 62.100 0.045 0.000 1.023 27 T CB 1.055 69.986 68.868 0.105 0.000 1.123 27 T HN 1.865 nan 8.240 nan 0.000 0.512 28 G N 1.514 110.400 108.800 0.142 0.000 2.564 28 G HA2 -0.301 3.639 3.960 -0.034 0.000 0.273 28 G HA3 -0.301 3.639 3.960 -0.034 0.000 0.273 28 G C 1.045 176.100 174.900 0.257 0.000 1.242 28 G CA 1.152 46.349 45.100 0.161 0.000 0.951 28 G HN 1.983 nan 8.290 nan 0.000 0.564 29 S N -1.038 114.786 115.700 0.206 0.000 2.470 29 S HA 0.341 4.790 4.470 -0.034 0.000 0.225 29 S C 1.308 175.983 174.600 0.126 0.000 1.006 29 S CA 1.834 60.141 58.200 0.179 0.000 0.934 29 S CB -0.992 62.260 63.200 0.088 0.000 0.778 29 S HN 2.453 nan 8.310 nan 0.000 0.517 30 C N -1.269 118.045 119.300 0.024 0.000 3.209 30 C HA 0.803 5.243 4.460 -0.034 0.000 0.353 30 C C -1.546 173.356 174.990 -0.146 0.000 1.436 30 C CA -1.501 57.295 59.018 -0.369 0.000 1.186 30 C CB 0.098 27.669 27.740 -0.282 0.000 1.550 30 C HN 0.690 nan 8.230 nan 0.000 0.435 31 Y N -1.239 118.931 120.300 -0.217 0.000 2.644 31 Y HA 0.851 5.381 4.550 -0.033 0.000 0.338 31 Y C -0.929 174.999 175.900 0.047 0.000 1.119 31 Y CA -1.504 56.612 58.100 0.027 0.000 1.060 31 Y CB 0.590 39.147 38.460 0.162 0.000 1.294 31 Y HN 0.673 nan 8.280 nan 0.000 0.472 32 V N 2.649 122.752 119.914 0.315 0.000 2.465 32 V HA 0.287 4.387 4.120 -0.034 0.000 0.279 32 V C -0.603 175.655 176.094 0.274 0.000 1.045 32 V CA -0.495 61.876 62.300 0.120 0.000 0.938 32 V CB 0.977 32.808 31.823 0.014 0.000 0.986 32 V HN 0.743 nan 8.190 nan 0.000 0.467 33 N N 3.763 122.514 118.700 0.086 0.000 2.479 33 N HA 0.297 5.017 4.740 -0.034 0.000 0.261 33 N C -1.015 174.544 175.510 0.082 0.000 0.979 33 N CA -0.500 52.646 53.050 0.160 0.000 0.930 33 N CB 0.661 39.195 38.487 0.080 0.000 1.172 33 N HN 0.462 nan 8.380 nan 0.000 0.499 34 Y N 2.261 122.569 120.300 0.012 0.000 2.480 34 Y HA 0.079 4.607 4.550 -0.036 0.000 0.338 34 Y C 1.056 176.986 175.900 0.049 0.000 1.220 34 Y CA 0.350 58.431 58.100 -0.032 0.000 1.430 34 Y CB 0.334 38.775 38.460 -0.031 0.000 1.311 34 Y HN 0.463 nan 8.280 nan 0.000 0.575 35 H N 1.202 120.282 119.070 0.016 0.000 2.948 35 H HA -0.023 4.522 4.556 -0.019 0.000 0.351 35 H C -0.062 175.281 175.328 0.026 0.000 1.079 35 H CA -0.056 55.978 56.048 -0.023 0.000 1.407 35 H CB 0.166 29.873 29.762 -0.091 0.000 1.373 35 H HN 0.459 nan 8.280 nan 0.000 0.605 36 N N 3.163 121.927 118.700 0.107 0.000 2.895 36 N HA 0.084 4.804 4.740 -0.034 0.000 0.277 36 N C -0.234 175.307 175.510 0.052 0.000 1.185 36 N CA -0.179 52.910 53.050 0.066 0.000 1.106 36 N CB 0.029 38.534 38.487 0.031 0.000 1.422 36 N HN 0.647 nan 8.380 nan 0.000 0.521 37 E N -2.054 118.190 120.200 0.073 0.000 2.416 37 E HA 0.307 4.637 4.350 -0.034 0.000 0.280 37 E C -1.329 175.309 176.600 0.063 0.000 1.055 37 E CA -0.994 55.441 56.400 0.058 0.000 0.825 37 E CB 0.743 30.479 29.700 0.059 0.000 1.312 37 E HN -0.186 nan 8.360 nan 0.000 0.452 38 V N 1.186 121.133 119.914 0.055 0.000 2.655 38 V HA 0.367 4.466 4.120 -0.034 0.000 0.300 38 V C 1.412 177.567 176.094 0.103 0.000 1.044 38 V CA 1.755 64.093 62.300 0.063 0.000 1.095 38 V CB 0.395 32.250 31.823 0.054 0.000 0.952 38 V HN 1.086 nan 8.190 nan 0.000 0.485 39 G N 3.390 112.269 108.800 0.132 0.000 2.176 39 G HA2 -0.140 3.800 3.960 -0.034 0.000 0.232 39 G HA3 -0.140 3.800 3.960 -0.034 0.000 0.232 39 G C 0.586 175.676 174.900 0.317 0.000 0.986 39 G CA -0.107 45.122 45.100 0.214 0.000 0.643 39 G HN 1.383 nan 8.290 nan 0.000 0.522 40 G N -0.010 108.925 108.800 0.224 0.000 2.614 40 G HA2 0.623 4.562 3.960 -0.034 0.000 0.239 40 G HA3 0.623 4.562 3.960 -0.034 0.000 0.239 40 G C -0.209 174.909 174.900 0.364 0.000 1.240 40 G CA 0.640 45.831 45.100 0.151 0.000 0.842 40 G HN 1.702 nan 8.290 nan 0.000 0.584 41 Y N -1.406 118.958 120.300 0.106 0.000 2.609 41 Y HA 0.736 5.268 4.550 -0.030 0.000 0.336 41 Y C -0.922 174.862 175.900 -0.193 0.000 1.129 41 Y CA -1.959 56.184 58.100 0.071 0.000 1.040 41 Y CB 1.120 39.636 38.460 0.093 0.000 1.310 41 Y HN 0.471 nan 8.280 nan 0.000 0.460 42 I N 1.907 122.543 120.570 0.109 0.000 2.530 42 I HA 0.519 4.669 4.170 -0.034 0.000 0.297 42 I C -0.915 175.197 176.117 -0.009 0.000 1.011 42 I CA -0.795 60.422 61.300 -0.139 0.000 1.107 42 I CB 2.232 40.057 38.000 -0.292 0.000 1.285 42 I HN 0.790 nan 8.210 nan 0.000 0.436 43 E N 5.589 125.680 120.200 -0.181 0.000 2.275 43 E HA 0.372 4.702 4.350 -0.034 0.000 0.270 43 E C -2.072 174.410 176.600 -0.197 0.000 0.882 43 E CA -0.654 55.705 56.400 -0.067 0.000 0.758 43 E CB 1.933 31.649 29.700 0.027 0.000 1.195 43 E HN 0.440 nan 8.360 nan 0.000 0.419 44 W N 2.506 123.828 121.300 0.036 0.000 2.761 44 W HA 0.392 5.033 4.660 -0.031 0.000 0.340 44 W C -0.370 176.091 176.519 -0.096 0.000 1.072 44 W CA -0.883 56.446 57.345 -0.026 0.000 1.215 44 W CB 1.845 31.239 29.460 -0.111 0.000 1.420 44 W HN 0.452 nan 8.180 nan 0.000 0.519 45 N N 2.172 120.977 118.700 0.175 0.000 2.437 45 N HA 0.215 4.935 4.740 -0.034 0.000 0.243 45 N C -0.701 174.788 175.510 -0.034 0.000 1.041 45 N CA -0.011 53.076 53.050 0.061 0.000 0.940 45 N CB 1.499 40.038 38.487 0.086 0.000 1.133 45 N HN -0.032 nan 8.380 nan 0.000 0.506 46 V N 2.878 122.680 119.914 -0.187 0.000 2.398 46 V HA 0.213 4.313 4.120 -0.034 0.000 0.286 46 V C 0.636 176.639 176.094 -0.152 0.000 1.026 46 V CA -1.050 61.013 62.300 -0.395 0.000 0.868 46 V CB 1.580 33.059 31.823 -0.573 0.000 0.982 46 V HN 0.576 nan 8.190 nan 0.000 0.443 47 N N 3.449 122.151 118.700 0.003 0.000 2.514 47 N HA 0.464 5.184 4.740 -0.034 0.000 0.277 47 N C -0.497 174.941 175.510 -0.119 0.000 1.126 47 N CA -0.227 52.818 53.050 -0.008 0.000 0.978 47 N CB 1.567 40.097 38.487 0.073 0.000 1.106 47 N HN 0.789 nan 8.380 nan 0.000 0.461 48 A N 4.786 127.508 122.820 -0.163 0.000 2.291 48 A HA 0.455 4.754 4.320 -0.034 0.000 0.311 48 A C -1.872 175.706 177.584 -0.010 0.000 1.224 48 A CA -1.518 50.371 52.037 -0.247 0.000 0.821 48 A CB 1.434 20.197 19.000 -0.395 0.000 1.172 48 A HN 0.571 nan 8.150 nan 0.000 0.494 49 P HA -0.078 nan 4.420 nan 0.000 0.218 49 P C 0.403 177.769 177.300 0.109 0.000 1.148 49 P CA 1.708 64.868 63.100 0.100 0.000 0.822 49 P CB 0.201 31.975 31.700 0.124 0.000 0.784 50 S N -3.527 112.278 115.700 0.176 0.000 2.564 50 S HA 0.505 4.955 4.470 -0.034 0.000 0.274 50 S C -0.424 174.299 174.600 0.206 0.000 1.124 50 S CA -0.823 57.466 58.200 0.148 0.000 0.869 50 S CB 1.312 64.581 63.200 0.116 0.000 1.105 50 S HN -0.220 nan 8.310 nan 0.000 0.472 51 S N 0.801 116.582 115.700 0.136 0.000 2.562 51 S HA 0.719 5.169 4.470 -0.034 0.000 0.281 51 S C 0.704 175.401 174.600 0.163 0.000 1.333 51 S CA 0.495 58.781 58.200 0.143 0.000 1.052 51 S CB 0.346 63.594 63.200 0.080 0.000 0.884 51 S HN 1.521 nan 8.310 nan 0.000 0.506 52 G N 1.097 110.022 108.800 0.207 0.000 2.350 52 G HA2 0.269 4.208 3.960 -0.034 0.000 0.276 52 G HA3 0.269 4.208 3.960 -0.034 0.000 0.276 52 G C -1.040 173.942 174.900 0.138 0.000 1.313 52 G CA -0.599 44.566 45.100 0.109 0.000 0.903 52 G HN 0.707 nan 8.290 nan 0.000 0.490 53 S N -0.631 115.050 115.700 -0.033 0.000 2.499 53 S HA 0.764 5.213 4.470 -0.034 0.000 0.279 53 S C -1.121 173.350 174.600 -0.214 0.000 1.219 53 S CA -0.388 57.804 58.200 -0.014 0.000 1.062 53 S CB 0.171 63.371 63.200 -0.001 0.000 0.978 53 S HN 0.490 nan 8.310 nan 0.000 0.489 54 Y N 1.642 121.906 120.300 -0.061 0.000 2.477 54 Y HA 0.593 5.123 4.550 -0.033 0.000 0.347 54 Y C 0.346 176.093 175.900 -0.255 0.000 0.981 54 Y CA -1.015 56.998 58.100 -0.144 0.000 1.033 54 Y CB 1.867 40.254 38.460 -0.121 0.000 1.245 54 Y HN 0.790 nan 8.280 nan 0.000 0.455 55 A N 4.067 126.658 122.820 -0.382 0.000 2.409 55 A HA 0.633 4.933 4.320 -0.034 0.000 0.262 55 A C -0.955 176.369 177.584 -0.434 0.000 1.113 55 A CA -0.346 51.352 52.037 -0.564 0.000 0.790 55 A CB -0.096 18.201 19.000 -1.172 0.000 1.046 55 A HN 0.750 nan 8.150 nan 0.000 0.496 56 L N 4.120 125.182 121.223 -0.268 0.000 2.318 56 L HA 0.466 4.786 4.340 -0.034 0.000 0.277 56 L C -0.805 175.920 176.870 -0.242 0.000 1.008 56 L CA 0.004 54.686 54.840 -0.263 0.000 0.846 56 L CB 0.888 42.825 42.059 -0.203 0.000 1.220 56 L HN 0.566 nan 8.230 nan 0.000 0.423 57 I N 3.006 123.448 120.570 -0.212 0.000 2.389 57 I HA 0.360 4.510 4.170 -0.034 0.000 0.288 57 I C -0.686 175.404 176.117 -0.045 0.000 0.999 57 I CA -0.382 60.907 61.300 -0.018 0.000 1.129 57 I CB 1.555 39.647 38.000 0.153 0.000 1.288 57 I HN 0.338 nan 8.210 nan 0.000 0.444 58 F N 5.170 125.274 119.950 0.256 0.000 2.411 58 F HA 0.432 4.939 4.527 -0.033 0.000 0.350 58 F C 0.762 176.752 175.800 0.316 0.000 1.114 58 F CA -0.537 57.656 58.000 0.321 0.000 1.135 58 F CB 0.848 40.142 39.000 0.488 0.000 1.120 58 F HN 0.384 nan 8.300 nan 0.000 0.495 59 R N 4.594 125.225 120.500 0.219 0.000 2.221 59 R HA 0.401 4.721 4.340 -0.034 0.000 0.327 59 R C -1.466 175.084 176.300 0.418 0.000 1.033 59 R CA -0.378 55.779 56.100 0.095 0.000 0.887 59 R CB 0.510 30.439 30.300 -0.619 0.000 1.057 59 R HN 0.767 nan 8.270 nan 0.000 0.455 60 Y N 1.029 121.567 120.300 0.396 0.000 2.625 60 Y HA 0.778 5.307 4.550 -0.035 0.000 0.338 60 Y C -1.859 174.144 175.900 0.172 0.000 1.123 60 Y CA -1.198 57.142 58.100 0.401 0.000 1.046 60 Y CB 1.352 40.023 38.460 0.352 0.000 1.299 60 Y HN 0.591 nan 8.280 nan 0.000 0.464 61 A N 2.508 125.203 122.820 -0.208 0.000 2.401 61 A HA 0.683 4.983 4.320 -0.034 0.000 0.310 61 A C -1.691 175.791 177.584 -0.171 0.000 1.075 61 A CA -0.789 50.882 52.037 -0.610 0.000 0.746 61 A CB 1.457 19.675 19.000 -1.303 0.000 1.277 61 A HN 0.782 nan 8.150 nan 0.000 0.425 62 N N 1.219 119.682 118.700 -0.396 0.000 2.607 62 N HA 0.319 5.039 4.740 -0.034 0.000 0.271 62 N C 0.299 175.208 175.510 -1.001 0.000 1.142 62 N CA 0.264 53.010 53.050 -0.506 0.000 0.810 62 N CB 1.398 39.868 38.487 -0.027 0.000 1.306 62 N HN 0.710 nan 8.380 nan 0.000 0.536 63 G N 1.152 108.582 108.800 -2.282 0.000 3.181 63 G HA2 0.042 3.981 3.960 -0.034 0.000 0.219 63 G HA3 0.042 3.981 3.960 -0.034 0.000 0.219 63 G C 0.550 174.850 174.900 -1.000 0.000 1.182 63 G CA 0.458 44.389 45.100 -1.948 0.000 0.791 63 G HN 0.585 nan 8.290 nan 0.000 0.537 64 T N -4.539 109.635 114.554 -0.634 0.000 2.936 64 T HA 0.413 4.743 4.350 -0.034 0.000 0.282 64 T C 1.302 175.893 174.700 -0.182 0.000 1.003 64 T CA 0.321 62.289 62.100 -0.220 0.000 1.005 64 T CB 1.778 70.624 68.868 -0.037 0.000 1.097 64 T HN -0.120 nan 8.240 nan 0.000 0.532 65 T N -0.313 114.182 114.554 -0.099 0.000 3.055 65 T HA 0.313 4.643 4.350 -0.034 0.000 0.265 65 T C 0.763 175.431 174.700 -0.053 0.000 1.111 65 T CA 0.444 62.498 62.100 -0.077 0.000 1.118 65 T CB -0.926 67.911 68.868 -0.052 0.000 0.909 65 T HN 0.948 nan 8.240 nan 0.000 0.501 66 A N 1.823 124.619 122.820 -0.039 0.000 2.309 66 A HA 0.603 4.903 4.320 -0.034 0.000 0.298 66 A C 0.091 177.666 177.584 -0.014 0.000 1.165 66 A CA -0.678 51.347 52.037 -0.020 0.000 0.821 66 A CB 0.255 19.251 19.000 -0.007 0.000 1.102 66 A HN 0.447 nan 8.150 nan 0.000 0.500 67 N N 1.056 119.752 118.700 -0.008 0.000 2.412 67 N HA -0.008 4.712 4.740 -0.034 0.000 0.254 67 N C -0.264 175.249 175.510 0.005 0.000 1.232 67 N CA 0.733 53.784 53.050 0.003 0.000 0.880 67 N CB 0.179 38.662 38.487 -0.006 0.000 1.076 67 N HN 0.534 nan 8.380 nan 0.000 0.458 68 R N 3.935 124.446 120.500 0.019 0.000 2.505 68 R HA 0.299 4.618 4.340 -0.034 0.000 0.284 68 R C -2.175 174.124 176.300 -0.002 0.000 1.324 68 R CA -1.480 54.607 56.100 -0.023 0.000 1.432 68 R CB 1.155 31.415 30.300 -0.067 0.000 1.107 68 R HN 0.555 nan 8.270 nan 0.000 0.587 69 P HA 0.117 nan 4.420 nan 0.000 0.274 69 P C -0.466 176.841 177.300 0.012 0.000 1.231 69 P CA 0.061 63.198 63.100 0.062 0.000 0.790 69 P CB 1.152 32.862 31.700 0.017 0.000 0.951 70 M N 1.313 120.962 119.600 0.081 0.000 2.518 70 M HA 0.405 4.865 4.480 -0.034 0.000 0.300 70 M C 0.187 176.514 176.300 0.045 0.000 1.175 70 M CA -0.843 54.453 55.300 -0.006 0.000 0.890 70 M CB 3.358 35.861 32.600 -0.161 0.000 1.710 70 M HN 0.263 nan 8.290 nan 0.000 0.453 71 R N 2.674 123.190 120.500 0.027 0.000 2.234 71 R HA 0.511 4.830 4.340 -0.034 0.000 0.324 71 R C -1.251 175.080 176.300 0.053 0.000 1.054 71 R CA -0.395 55.727 56.100 0.037 0.000 0.912 71 R CB 0.632 30.947 30.300 0.024 0.000 1.030 71 R HN 0.566 nan 8.270 nan 0.000 0.455 72 I N 4.810 125.424 120.570 0.073 0.000 2.336 72 I HA 0.230 4.379 4.170 -0.034 0.000 0.292 72 I C 0.286 176.449 176.117 0.076 0.000 0.991 72 I CA -0.441 60.925 61.300 0.111 0.000 1.227 72 I CB 1.167 39.270 38.000 0.172 0.000 1.366 72 I HN 0.707 nan 8.210 nan 0.000 0.466 73 T N 3.036 117.629 114.554 0.065 0.000 2.863 73 T HA 0.761 5.091 4.350 -0.034 0.000 0.285 73 T C -0.487 174.234 174.700 0.035 0.000 1.009 73 T CA -0.759 61.359 62.100 0.029 0.000 0.989 73 T CB 2.259 71.118 68.868 -0.015 0.000 1.004 73 T HN 0.188 nan 8.240 nan 0.000 0.455 74 V N 3.158 123.084 119.914 0.019 0.000 2.407 74 V HA 0.395 4.495 4.120 -0.034 0.000 0.291 74 V C 0.180 176.269 176.094 -0.008 0.000 1.018 74 V CA -0.932 61.372 62.300 0.008 0.000 0.842 74 V CB 0.424 32.252 31.823 0.009 0.000 0.996 74 V HN 1.135 nan 8.190 nan 0.000 0.426 75 N N 3.893 122.582 118.700 -0.018 0.000 2.725 75 N HA -0.233 4.487 4.740 -0.034 0.000 0.249 75 N C 1.126 176.618 175.510 -0.030 0.000 1.103 75 N CA 0.788 53.823 53.050 -0.025 0.000 0.707 75 N CB -0.917 37.559 38.487 -0.019 0.000 1.043 75 N HN 1.381 nan 8.380 nan 0.000 0.553 76 G N -1.474 107.303 108.800 -0.038 0.000 2.205 76 G HA2 -0.361 3.579 3.960 -0.034 0.000 0.261 76 G HA3 -0.361 3.579 3.960 -0.034 0.000 0.261 76 G C -0.123 174.760 174.900 -0.028 0.000 0.980 76 G CA 0.389 45.462 45.100 -0.045 0.000 0.632 76 G HN 0.564 nan 8.290 nan 0.000 0.533 77 N N 0.390 119.080 118.700 -0.015 0.000 2.458 77 N HA 0.537 5.256 4.740 -0.034 0.000 0.270 77 N C 0.351 175.862 175.510 0.002 0.000 1.102 77 N CA -0.371 52.676 53.050 -0.006 0.000 0.967 77 N CB 1.062 39.548 38.487 -0.000 0.000 1.078 77 N HN 0.302 nan 8.380 nan 0.000 0.471 78 I N 2.668 123.240 120.570 0.003 0.000 2.494 78 I HA -0.043 4.106 4.170 -0.034 0.000 0.289 78 I C 1.380 177.508 176.117 0.019 0.000 1.106 78 I CA -0.227 61.079 61.300 0.011 0.000 1.369 78 I CB 0.369 38.374 38.000 0.008 0.000 1.410 78 I HN 0.523 nan 8.210 nan 0.000 0.523 79 V N 2.545 122.477 119.914 0.030 0.000 3.431 79 V HA 0.256 4.356 4.120 -0.034 0.000 0.253 79 V C 0.572 176.688 176.094 0.036 0.000 1.184 79 V CA 0.571 62.891 62.300 0.034 0.000 1.104 79 V CB -0.141 31.707 31.823 0.042 0.000 0.799 79 V HN 0.676 nan 8.190 nan 0.000 0.462 80 K N 1.033 121.457 120.400 0.041 0.000 2.690 80 K HA 0.554 4.854 4.320 -0.034 0.000 0.243 80 K C -2.495 174.123 176.600 0.030 0.000 0.982 80 K CA -2.024 54.283 56.287 0.034 0.000 0.955 80 K CB 2.016 34.541 32.500 0.043 0.000 1.185 80 K HN -0.023 nan 8.250 nan 0.000 0.467 81 P HA -0.100 nan 4.420 nan 0.000 0.216 81 P C -0.479 176.830 177.300 0.015 0.000 1.150 81 P CA 0.750 63.859 63.100 0.015 0.000 0.837 81 P CB 0.372 32.078 31.700 0.009 0.000 0.786 82 S N -1.188 114.518 115.700 0.010 0.000 2.461 82 S HA 0.422 4.872 4.470 -0.034 0.000 0.216 82 S C -0.682 173.912 174.600 -0.009 0.000 1.201 82 S CA -0.671 57.534 58.200 0.007 0.000 1.171 82 S CB -0.670 62.530 63.200 -0.000 0.000 1.169 82 S HN -0.129 nan 8.310 nan 0.000 0.456 83 M N 3.853 123.456 119.600 0.004 0.000 2.146 83 M HA 0.354 4.814 4.480 -0.034 0.000 0.357 83 M C -0.829 175.379 176.300 -0.153 0.000 1.261 83 M CA -0.131 55.122 55.300 -0.078 0.000 1.106 83 M CB 0.331 32.910 32.600 -0.036 0.000 1.612 83 M HN 0.401 nan 8.290 nan 0.000 0.470 84 D N 5.098 125.330 120.400 -0.281 0.000 2.350 84 D HA 0.199 4.819 4.640 -0.034 0.000 0.249 84 D C -1.255 174.645 176.300 -0.668 0.000 1.119 84 D CA 0.618 54.451 54.000 -0.278 0.000 0.886 84 D CB 0.515 41.205 40.800 -0.184 0.000 1.195 84 D HN 0.452 nan 8.370 nan 0.000 0.437 85 F N 1.412 121.200 119.950 -0.269 0.000 2.686 85 F HA 0.132 4.640 4.527 -0.031 0.000 0.365 85 F C 0.443 176.143 175.800 -0.166 0.000 1.196 85 F CA -1.008 56.706 58.000 -0.478 0.000 1.198 85 F CB 0.826 39.430 39.000 -0.661 0.000 1.454 85 F HN 0.052 nan 8.300 nan 0.000 0.539 86 V N -0.710 119.239 119.914 0.059 0.000 3.185 86 V HA 0.400 4.500 4.120 -0.034 0.000 0.305 86 V C 0.838 177.019 176.094 0.145 0.000 1.090 86 V CA -0.710 61.639 62.300 0.082 0.000 1.107 86 V CB 1.301 33.144 31.823 0.034 0.000 1.061 86 V HN 0.559 nan 8.190 nan 0.000 0.480 87 S N 1.185 116.898 115.700 0.022 0.000 2.573 87 S HA 0.060 4.510 4.470 -0.034 0.000 0.297 87 S C 1.233 175.783 174.600 -0.085 0.000 1.280 87 S CA 0.347 58.506 58.200 -0.068 0.000 1.061 87 S CB 0.192 63.327 63.200 -0.109 0.000 0.812 87 S HN 1.481 nan 8.310 nan 0.000 0.500 88 T N 1.727 116.157 114.554 -0.205 0.000 3.069 88 T HA 0.465 4.794 4.350 -0.034 0.000 0.252 88 T C 1.470 176.017 174.700 -0.255 0.000 1.053 88 T CA 0.591 62.536 62.100 -0.258 0.000 0.964 88 T CB -0.056 68.561 68.868 -0.419 0.000 1.005 88 T HN 1.414 nan 8.240 nan 0.000 0.532 89 G N 1.578 110.217 108.800 -0.269 0.000 2.812 89 G HA2 0.009 3.948 3.960 -0.034 0.000 0.219 89 G HA3 0.009 3.948 3.960 -0.034 0.000 0.219 89 G C 0.263 174.992 174.900 -0.287 0.000 1.275 89 G CA -0.264 44.698 45.100 -0.230 0.000 0.769 89 G HN 1.416 nan 8.290 nan 0.000 0.527 90 A N -1.296 121.332 122.820 -0.320 0.000 2.454 90 A HA 0.649 4.949 4.320 -0.034 0.000 0.302 90 A C 0.106 177.447 177.584 -0.405 0.000 1.079 90 A CA 0.212 52.070 52.037 -0.299 0.000 0.731 90 A CB 0.496 19.412 19.000 -0.140 0.000 1.299 90 A HN 0.666 nan 8.150 nan 0.000 0.413 91 W N 0.455 121.636 121.300 -0.198 0.000 2.611 91 W HA -0.052 4.591 4.660 -0.028 0.000 0.251 91 W C 1.885 178.148 176.519 -0.427 0.000 1.265 91 W CA 1.530 58.694 57.345 -0.301 0.000 1.295 91 W CB 0.340 29.702 29.460 -0.163 0.000 1.129 91 W HN 0.801 nan 8.180 nan 0.000 0.630 92 T N -4.520 109.990 114.554 -0.073 0.000 3.105 92 T HA 0.156 4.486 4.350 -0.034 0.000 0.253 92 T C 0.427 175.090 174.700 -0.062 0.000 1.047 92 T CA -0.072 62.033 62.100 0.008 0.000 0.944 92 T CB -0.034 68.915 68.868 0.135 0.000 1.016 92 T HN -0.304 nan 8.240 nan 0.000 0.544 93 T N 2.737 117.120 114.554 -0.285 0.000 2.756 93 T HA 0.459 4.789 4.350 -0.034 0.000 0.290 93 T C -1.316 173.149 174.700 -0.393 0.000 0.985 93 T CA -0.581 61.398 62.100 -0.201 0.000 0.955 93 T CB 0.365 69.129 68.868 -0.173 0.000 0.930 93 T HN 0.403 nan 8.240 nan 0.000 0.451 94 W N 3.463 124.677 121.300 -0.143 0.000 2.417 94 W HA 0.553 5.193 4.660 -0.035 0.000 0.315 94 W C 0.254 176.641 176.519 -0.221 0.000 1.045 94 W CA -0.703 56.523 57.345 -0.200 0.000 1.221 94 W CB 0.817 30.205 29.460 -0.120 0.000 1.309 94 W HN 0.444 nan 8.180 nan 0.000 0.453 95 N N 1.357 119.931 118.700 -0.210 0.000 2.815 95 N HA 0.448 5.168 4.740 -0.034 0.000 0.315 95 N C -0.959 174.553 175.510 0.003 0.000 1.320 95 N CA -0.987 51.973 53.050 -0.150 0.000 0.846 95 N CB 1.040 39.387 38.487 -0.234 0.000 1.344 95 N HN 0.400 nan 8.380 nan 0.000 0.593 96 E N -0.131 120.170 120.200 0.168 0.000 2.195 96 E HA 0.754 5.084 4.350 -0.034 0.000 0.271 96 E C -1.125 175.708 176.600 0.388 0.000 0.923 96 E CA -1.017 55.570 56.400 0.312 0.000 0.790 96 E CB 2.029 31.855 29.700 0.209 0.000 1.155 96 E HN 0.564 nan 8.360 nan 0.000 0.402 97 A N 1.663 124.719 122.820 0.394 0.000 2.381 97 A HA 0.776 5.076 4.320 -0.034 0.000 0.299 97 A C -0.514 177.174 177.584 0.174 0.000 1.049 97 A CA -0.413 51.688 52.037 0.107 0.000 0.715 97 A CB 1.734 20.495 19.000 -0.397 0.000 1.222 97 A HN 0.600 nan 8.150 nan 0.000 0.428 98 G N 0.664 109.506 108.800 0.069 0.000 2.619 98 G HA2 0.762 4.702 3.960 -0.034 0.000 0.296 98 G HA3 0.762 4.702 3.960 -0.034 0.000 0.296 98 G C -0.730 174.179 174.900 0.014 0.000 1.334 98 G CA -0.420 44.724 45.100 0.073 0.000 0.934 98 G HN 1.474 nan 8.290 nan 0.000 0.476 99 I N -2.103 118.474 120.570 0.013 0.000 3.074 99 I HA 0.826 4.976 4.170 -0.034 0.000 0.310 99 I C -1.072 175.007 176.117 -0.063 0.000 1.153 99 I CA -1.405 59.887 61.300 -0.013 0.000 0.993 99 I CB 2.278 40.304 38.000 0.043 0.000 1.237 99 I HN 0.272 nan 8.210 nan 0.000 0.443 100 V N 2.635 122.515 119.914 -0.056 0.000 2.435 100 V HA 0.872 4.972 4.120 -0.034 0.000 0.290 100 V C 0.253 176.351 176.094 0.006 0.000 1.030 100 V CA -0.175 62.094 62.300 -0.051 0.000 0.881 100 V CB 1.120 32.920 31.823 -0.038 0.000 0.983 100 V HN 0.987 nan 8.190 nan 0.000 0.445 101 A N 3.740 126.576 122.820 0.026 0.000 2.515 101 A HA 0.706 5.006 4.320 -0.034 0.000 0.298 101 A C -0.691 176.945 177.584 0.086 0.000 1.059 101 A CA -0.809 51.257 52.037 0.048 0.000 0.698 101 A CB 1.385 20.408 19.000 0.039 0.000 1.289 101 A HN 0.759 nan 8.150 nan 0.000 0.404 102 N N 0.777 119.523 118.700 0.076 0.000 2.470 102 N HA 0.515 5.234 4.740 -0.034 0.000 0.268 102 N C -0.816 174.745 175.510 0.086 0.000 1.136 102 N CA 0.203 53.310 53.050 0.096 0.000 0.961 102 N CB 0.112 38.638 38.487 0.064 0.000 1.067 102 N HN 0.539 nan 8.380 nan 0.000 0.468 103 L N 2.304 123.604 121.223 0.128 0.000 2.333 103 L HA 0.518 4.838 4.340 -0.034 0.000 0.269 103 L C -0.027 176.867 176.870 0.041 0.000 1.010 103 L CA -1.218 53.634 54.840 0.020 0.000 0.818 103 L CB 1.620 43.575 42.059 -0.173 0.000 1.306 103 L HN 0.526 nan 8.230 nan 0.000 0.430 104 N N 1.216 119.914 118.700 -0.004 0.000 2.509 104 N HA 0.134 4.853 4.740 -0.034 0.000 0.287 104 N C -0.544 174.965 175.510 -0.001 0.000 1.121 104 N CA -0.517 52.539 53.050 0.011 0.000 0.977 104 N CB 1.479 39.967 38.487 0.002 0.000 1.167 104 N HN 0.568 nan 8.380 nan 0.000 0.476 105 Q N 0.568 120.383 119.800 0.025 0.000 2.283 105 Q HA 0.235 4.555 4.340 -0.034 0.000 0.301 105 Q C 0.660 176.661 176.000 0.002 0.000 1.063 105 Q CA 0.877 56.693 55.803 0.022 0.000 0.952 105 Q CB 0.097 28.856 28.738 0.036 0.000 1.166 105 Q HN 0.818 nan 8.270 nan 0.000 0.381 106 G N 3.352 112.148 108.800 -0.006 0.000 2.466 106 G HA2 -0.288 3.652 3.960 -0.034 0.000 0.218 106 G HA3 -0.288 3.652 3.960 -0.034 0.000 0.218 106 G C -0.767 174.117 174.900 -0.027 0.000 1.237 106 G CA -0.234 44.861 45.100 -0.008 0.000 0.954 106 G HN 0.815 nan 8.290 nan 0.000 0.580 107 N N 1.427 120.116 118.700 -0.018 0.000 2.529 107 N HA 0.492 5.211 4.740 -0.034 0.000 0.278 107 N C -0.488 174.995 175.510 -0.044 0.000 1.146 107 N CA -0.153 52.882 53.050 -0.026 0.000 0.980 107 N CB 0.354 38.838 38.487 -0.005 0.000 1.124 107 N HN 0.595 nan 8.380 nan 0.000 0.458 108 N N 1.665 120.325 118.700 -0.066 0.000 2.352 108 N HA 0.240 4.960 4.740 -0.034 0.000 0.291 108 N C -1.476 174.001 175.510 -0.055 0.000 1.040 108 N CA -0.513 52.496 53.050 -0.068 0.000 0.864 108 N CB 2.038 40.461 38.487 -0.107 0.000 1.440 108 N HN 0.164 nan 8.380 nan 0.000 0.483 109 V N 3.747 123.642 119.914 -0.031 0.000 2.353 109 V HA 0.355 4.455 4.120 -0.034 0.000 0.264 109 V C 0.410 176.505 176.094 0.001 0.000 1.049 109 V CA -0.250 62.042 62.300 -0.013 0.000 0.896 109 V CB 0.080 31.889 31.823 -0.022 0.000 1.025 109 V HN 0.510 nan 8.190 nan 0.000 0.475 110 I N 5.995 126.590 120.570 0.042 0.000 2.355 110 I HA 0.551 4.701 4.170 -0.034 0.000 0.288 110 I C 0.145 176.365 176.117 0.172 0.000 0.999 110 I CA -0.414 60.945 61.300 0.099 0.000 1.163 110 I CB 1.377 39.431 38.000 0.090 0.000 1.316 110 I HN 0.543 nan 8.210 nan 0.000 0.454 111 R N 5.123 125.699 120.500 0.128 0.000 2.599 111 R HA 0.805 5.125 4.340 -0.034 0.000 0.295 111 R C -1.319 175.080 176.300 0.165 0.000 0.963 111 R CA -0.563 55.597 56.100 0.100 0.000 0.883 111 R CB 2.095 32.331 30.300 -0.107 0.000 1.171 111 R HN 0.726 nan 8.270 nan 0.000 0.450 112 A N 2.999 125.945 122.820 0.209 0.000 2.285 112 A HA 0.451 4.750 4.320 -0.034 0.000 0.310 112 A C -0.943 176.751 177.584 0.183 0.000 1.266 112 A CA -0.516 51.607 52.037 0.143 0.000 0.832 112 A CB 1.490 20.507 19.000 0.029 0.000 1.163 112 A HN 0.659 nan 8.150 nan 0.000 0.499 113 T N 2.284 116.911 114.554 0.121 0.000 2.797 113 T HA 0.579 4.909 4.350 -0.034 0.000 0.279 113 T C 0.426 175.168 174.700 0.070 0.000 0.991 113 T CA 0.030 62.238 62.100 0.181 0.000 0.979 113 T CB 1.448 70.390 68.868 0.124 0.000 0.943 113 T HN 1.036 nan 8.240 nan 0.000 0.444 114 A N 3.306 126.171 122.820 0.075 0.000 2.488 114 A HA 0.411 4.711 4.320 -0.034 0.000 0.249 114 A C 1.103 178.682 177.584 -0.008 0.000 1.083 114 A CA -0.233 51.750 52.037 -0.090 0.000 0.768 114 A CB -0.298 18.622 19.000 -0.134 0.000 1.017 114 A HN 0.967 nan 8.150 nan 0.000 0.496 115 I N 1.579 122.129 120.570 -0.034 0.000 2.494 115 I HA 0.062 4.211 4.170 -0.034 0.000 0.250 115 I C 1.584 177.701 176.117 0.000 0.000 1.112 115 I CA 1.059 62.357 61.300 -0.003 0.000 1.438 115 I CB -0.126 37.871 38.000 -0.004 0.000 1.111 115 I HN 0.669 nan 8.210 nan 0.000 0.431 116 A N -0.261 122.549 122.820 -0.016 0.000 2.261 116 A HA 0.416 4.715 4.320 -0.034 0.000 0.323 116 A C 1.092 178.677 177.584 0.001 0.000 1.107 116 A CA -0.297 51.737 52.037 -0.005 0.000 0.883 116 A CB 0.748 19.743 19.000 -0.009 0.000 1.251 116 A HN 0.093 nan 8.150 nan 0.000 0.502 117 S N -0.490 115.216 115.700 0.009 0.000 2.522 117 S HA -0.063 4.387 4.470 -0.034 0.000 0.227 117 S C 0.790 175.402 174.600 0.021 0.000 0.986 117 S CA 1.198 59.408 58.200 0.017 0.000 0.929 117 S CB -0.137 63.073 63.200 0.016 0.000 0.769 117 S HN 0.741 nan 8.310 nan 0.000 0.529 118 D N 0.806 121.216 120.400 0.017 0.000 2.339 118 D HA 0.309 4.929 4.640 -0.034 0.000 0.217 118 D C 1.093 177.409 176.300 0.027 0.000 1.050 118 D CA 0.607 54.626 54.000 0.031 0.000 0.856 118 D CB -0.021 40.805 40.800 0.043 0.000 0.922 118 D HN 0.370 nan 8.370 nan 0.000 0.518 119 G N -0.998 107.801 108.800 -0.003 0.000 2.693 119 G HA2 -0.017 3.923 3.960 -0.034 0.000 0.226 119 G HA3 -0.017 3.923 3.960 -0.034 0.000 0.226 119 G C 0.474 175.235 174.900 -0.232 0.000 1.354 119 G CA -0.547 44.526 45.100 -0.045 0.000 0.873 119 G HN 0.495 nan 8.290 nan 0.000 0.562 120 G N 0.352 108.785 108.800 -0.611 0.000 2.522 120 G HA2 0.787 4.727 3.960 -0.034 0.000 0.304 120 G HA3 0.787 4.727 3.960 -0.034 0.000 0.304 120 G C -1.849 172.748 174.900 -0.506 0.000 1.210 120 G CA -0.246 44.218 45.100 -1.060 0.000 0.960 120 G HN 0.736 nan 8.290 nan 0.000 0.497 121 P HA 0.075 nan 4.420 nan 0.000 0.273 121 P C -0.592 176.832 177.300 0.207 0.000 1.250 121 P CA -0.626 62.475 63.100 0.002 0.000 0.793 121 P CB 0.776 32.463 31.700 -0.021 0.000 1.011 122 N N -0.200 118.718 118.700 0.363 0.000 2.513 122 N HA 0.191 4.911 4.740 -0.034 0.000 0.268 122 N C -0.595 175.213 175.510 0.497 0.000 1.180 122 N CA 0.029 53.328 53.050 0.414 0.000 0.948 122 N CB 0.087 38.719 38.487 0.242 0.000 1.083 122 N HN 0.117 nan 8.380 nan 0.000 0.455 123 V N 1.985 122.257 119.914 0.597 0.000 2.444 123 V HA 0.096 4.196 4.120 -0.034 0.000 0.294 123 V C 0.915 177.375 176.094 0.610 0.000 1.022 123 V CA -0.666 61.999 62.300 0.608 0.000 0.850 123 V CB 1.742 33.907 31.823 0.570 0.000 0.992 123 V HN 0.585 nan 8.190 nan 0.000 0.426 124 D N 3.312 123.999 120.400 0.478 0.000 2.120 124 D HA 0.031 4.651 4.640 -0.034 0.000 0.202 124 D C 0.065 176.577 176.300 0.353 0.000 0.972 124 D CA 1.659 55.792 54.000 0.222 0.000 0.837 124 D CB 0.365 41.002 40.800 -0.271 0.000 0.989 124 D HN 0.635 nan 8.370 nan 0.000 0.469 125 Y N -2.291 118.226 120.300 0.362 0.000 2.741 125 Y HA 0.483 5.013 4.550 -0.033 0.000 0.339 125 Y C -1.996 173.929 175.900 0.041 0.000 1.226 125 Y CA -1.786 56.447 58.100 0.221 0.000 1.072 125 Y CB 0.375 38.887 38.460 0.087 0.000 1.331 125 Y HN -0.160 nan 8.280 nan 0.000 0.453 126 L N 2.627 123.773 121.223 -0.128 0.000 2.333 126 L HA 0.643 4.963 4.340 -0.034 0.000 0.280 126 L C -0.771 176.040 176.870 -0.099 0.000 1.004 126 L CA -0.765 53.841 54.840 -0.391 0.000 0.820 126 L CB 1.529 42.898 42.059 -1.150 0.000 1.247 126 L HN 0.778 nan 8.230 nan 0.000 0.416 127 K N 4.541 124.970 120.400 0.049 0.000 2.206 127 K HA 0.721 5.021 4.320 -0.034 0.000 0.264 127 K C -1.801 174.838 176.600 0.064 0.000 0.967 127 K CA -0.649 55.689 56.287 0.085 0.000 0.844 127 K CB 1.499 34.138 32.500 0.231 0.000 1.099 127 K HN 0.549 nan 8.250 nan 0.000 0.441 128 V N 5.916 125.910 119.914 0.134 0.000 2.531 128 V HA 0.592 4.692 4.120 -0.034 0.000 0.301 128 V C -0.944 175.310 176.094 0.267 0.000 1.034 128 V CA -0.760 61.592 62.300 0.087 0.000 0.865 128 V CB 0.890 32.757 31.823 0.073 0.000 0.995 128 V HN 0.774 nan 8.190 nan 0.000 0.424 129 F N 1.284 121.333 119.950 0.164 0.000 2.645 129 F HA 0.749 5.256 4.527 -0.034 0.000 0.310 129 F C -0.135 175.755 175.800 0.149 0.000 1.102 129 F CA -1.132 56.965 58.000 0.162 0.000 0.952 129 F CB 1.624 40.659 39.000 0.059 0.000 1.326 129 F HN 0.338 nan 8.300 nan 0.000 0.456 130 S N 0.867 116.678 115.700 0.184 0.000 2.549 130 S HA 0.579 5.028 4.470 -0.034 0.000 0.283 130 S C 0.095 174.657 174.600 -0.063 0.000 1.320 130 S CA 0.315 58.348 58.200 -0.279 0.000 1.058 130 S CB 0.254 63.330 63.200 -0.207 0.000 0.882 130 S HN 1.416 nan 8.310 nan 0.000 0.498 131 A N 4.669 127.375 122.820 -0.190 0.000 3.365 131 A HA 0.379 4.679 4.320 -0.034 0.000 0.258 131 A C 0.561 178.178 177.584 0.055 0.000 0.964 131 A CA -0.632 51.426 52.037 0.036 0.000 0.988 131 A CB -0.416 18.571 19.000 -0.021 0.000 1.193 131 A HN 0.922 nan 8.150 nan 0.000 0.508 132 N N 0.662 119.348 118.700 -0.023 0.000 2.364 132 N HA -0.099 4.621 4.740 -0.034 0.000 0.183 132 N C 1.888 177.395 175.510 -0.005 0.000 1.022 132 N CA 1.164 54.194 53.050 -0.034 0.000 0.883 132 N CB 0.076 38.526 38.487 -0.062 0.000 0.965 132 N HN 0.650 nan 8.380 nan 0.000 0.438 133 A N 0.179 123.008 122.820 0.014 0.000 2.019 133 A HA -0.023 4.277 4.320 -0.034 0.000 0.219 133 A C 0.353 177.753 177.584 -0.307 0.000 1.164 133 A CA 0.934 52.883 52.037 -0.148 0.000 0.644 133 A CB -0.266 18.611 19.000 -0.204 0.000 0.805 133 A HN 0.149 nan 8.150 nan 0.000 0.449 134 F N -1.648 118.290 119.950 -0.020 0.000 2.432 134 F HA 0.594 5.102 4.527 -0.033 0.000 0.329 134 F C 0.618 176.405 175.800 -0.022 0.000 1.076 134 F CA 0.222 58.212 58.000 -0.016 0.000 1.018 134 F CB 1.404 40.396 39.000 -0.013 0.000 1.201 134 F HN 0.179 nan 8.300 nan 0.000 0.489 135 Q N 2.270 122.158 119.800 0.147 0.000 2.275 135 Q HA 0.623 4.942 4.340 -0.034 0.000 0.266 135 Q C -2.822 173.224 176.000 0.078 0.000 1.002 135 Q CA -1.936 53.914 55.803 0.078 0.000 0.761 135 Q CB 0.524 29.280 28.738 0.030 0.000 1.255 135 Q HN 0.478 nan 8.270 nan 0.000 0.446 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P CA 0.000 63.131 63.100 0.052 0.000 0.800 136 P CB 0.000 31.728 31.700 0.046 0.000 0.726