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 3i9s_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXSVEIKRVD KHHCLDLVGI FIELERYYFG DKAASEQDLA NYLSHQVFSE DATA SEQUENCE HSGVKVIAAV EHDKVLGFAT YTIXFPAPKL SGQXYXKDLF VSSSARGKGI DATA SEQUENCE GLQLXKHLAT IAITHNCQRL DWTAESTNPT AGKFYKSIGA SLIREKEYYR DATA SEQUENCE FEGNGLNKLA KS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 V N 3.813 123.678 119.914 -0.081 0.000 2.389 3 V HA 0.462 4.582 4.120 0.000 0.000 0.264 3 V C -0.110 175.955 176.094 -0.048 0.000 1.049 3 V CA 0.110 62.366 62.300 -0.073 0.000 0.932 3 V CB 0.898 32.688 31.823 -0.055 0.000 1.011 3 V HN 0.372 nan 8.190 nan 0.000 0.475 4 E N 4.431 124.599 120.200 -0.053 0.000 2.204 4 E HA 0.483 4.833 4.350 0.000 0.000 0.276 4 E C -0.943 175.614 176.600 -0.071 0.000 0.974 4 E CA -0.775 55.598 56.400 -0.046 0.000 0.815 4 E CB 1.861 31.536 29.700 -0.041 0.000 1.119 4 E HN 0.428 nan 8.360 nan 0.000 0.393 5 I N 3.804 124.304 120.570 -0.118 0.000 2.336 5 I HA 0.271 4.441 4.170 0.000 0.000 0.292 5 I C 0.042 176.056 176.117 -0.171 0.000 0.991 5 I CA -0.422 60.739 61.300 -0.232 0.000 1.227 5 I CB 0.709 38.331 38.000 -0.631 0.000 1.366 5 I HN 0.515 nan 8.210 nan 0.000 0.466 6 K N 6.010 126.352 120.400 -0.098 0.000 2.512 6 K HA 0.649 4.969 4.320 0.000 0.000 0.263 6 K C -0.699 175.908 176.600 0.011 0.000 0.966 6 K CA -1.108 55.154 56.287 -0.041 0.000 0.851 6 K CB 2.190 34.671 32.500 -0.032 0.000 1.395 6 K HN 0.535 nan 8.250 nan 0.000 0.440 7 R N 0.512 121.040 120.500 0.046 0.000 2.594 7 R HA 0.312 4.652 4.340 0.000 0.000 0.272 7 R C -0.660 175.696 176.300 0.094 0.000 1.074 7 R CA -0.772 55.391 56.100 0.105 0.000 1.105 7 R CB 0.403 30.775 30.300 0.120 0.000 1.008 7 R HN 0.281 nan 8.270 nan 0.000 0.472 8 V N 2.866 122.873 119.914 0.155 0.000 2.417 8 V HA 0.248 4.368 4.120 0.000 0.000 0.291 8 V C -0.262 175.962 176.094 0.217 0.000 1.024 8 V CA -0.686 61.699 62.300 0.141 0.000 0.861 8 V CB 1.486 33.405 31.823 0.159 0.000 0.985 8 V HN 0.831 nan 8.190 nan 0.000 0.436 9 D N 2.575 123.033 120.400 0.097 0.000 2.449 9 D HA 0.273 4.913 4.640 0.000 0.000 0.250 9 D C 0.829 176.950 176.300 -0.299 0.000 1.050 9 D CA -0.730 53.327 54.000 0.094 0.000 1.024 9 D CB 2.304 43.183 40.800 0.132 0.000 1.218 9 D HN 0.430 nan 8.370 nan 0.000 0.566 10 K N 0.040 120.305 120.400 -0.225 0.000 2.044 10 K HA -0.254 4.066 4.320 0.000 0.000 0.210 10 K C 1.874 178.248 176.600 -0.376 0.000 1.049 10 K CA 1.462 57.490 56.287 -0.431 0.000 0.927 10 K CB -0.154 32.313 32.500 -0.056 0.000 0.713 10 K HN 0.416 nan 8.250 nan 0.000 0.443 11 H N -0.877 118.026 119.070 -0.277 0.000 2.457 11 H HA -0.131 4.425 4.556 0.000 0.000 0.297 11 H C 0.535 175.530 175.328 -0.554 0.000 1.092 11 H CA 1.436 57.267 56.048 -0.361 0.000 1.309 11 H CB 0.263 29.831 29.762 -0.323 0.000 1.382 11 H HN 0.426 nan 8.280 nan 0.000 0.535 12 H N -0.576 118.341 119.070 -0.255 0.000 2.512 12 H HA 0.046 4.602 4.556 0.000 0.000 0.276 12 H C 2.236 177.348 175.328 -0.358 0.000 1.126 12 H CA 0.447 56.340 56.048 -0.260 0.000 1.060 12 H CB -0.151 29.539 29.762 -0.119 0.000 1.646 12 H HN 0.469 nan 8.280 nan 0.000 0.571 13 C N -0.287 118.713 119.300 -0.500 0.000 2.419 13 C HA -0.016 4.444 4.460 0.000 0.000 0.281 13 C C 2.278 177.039 174.990 -0.380 0.000 1.336 13 C CA 0.006 58.629 59.018 -0.659 0.000 1.770 13 C CB -1.534 25.538 27.740 -1.113 0.000 1.929 13 C HN 0.399 nan 8.230 nan 0.000 0.509 14 L N 1.246 122.289 121.223 -0.301 0.000 2.465 14 L HA -0.015 4.325 4.340 0.000 0.000 0.224 14 L C 1.933 178.710 176.870 -0.156 0.000 1.145 14 L CA 0.975 55.683 54.840 -0.220 0.000 0.834 14 L CB -0.707 41.237 42.059 -0.192 0.000 0.944 14 L HN 0.257 nan 8.230 nan 0.000 0.451 15 D N 0.509 120.831 120.400 -0.131 0.000 2.309 15 D HA -0.118 4.522 4.640 0.000 0.000 0.212 15 D C 2.076 178.333 176.300 -0.072 0.000 0.968 15 D CA 1.105 55.063 54.000 -0.068 0.000 0.882 15 D CB 0.017 40.799 40.800 -0.031 0.000 0.918 15 D HN 0.347 nan 8.370 nan 0.000 0.503 16 L N 0.008 121.139 121.223 -0.153 0.000 2.591 16 L HA 0.011 4.351 4.340 0.000 0.000 0.228 16 L C 2.043 178.813 176.870 -0.166 0.000 1.133 16 L CA -0.103 54.619 54.840 -0.197 0.000 0.880 16 L CB 0.242 42.039 42.059 -0.437 0.000 1.033 16 L HN -0.107 nan 8.230 nan 0.000 0.450 17 V N 0.407 120.247 119.914 -0.124 0.000 2.287 17 V HA -0.244 3.876 4.120 0.000 0.000 0.248 17 V C 2.618 178.756 176.094 0.074 0.000 1.053 17 V CA 2.198 64.474 62.300 -0.040 0.000 1.027 17 V CB -1.152 30.646 31.823 -0.042 0.000 0.646 17 V HN 0.588 nan 8.190 nan 0.000 0.447 18 G N -0.139 108.703 108.800 0.069 0.000 2.480 18 G HA2 -0.299 3.661 3.960 0.000 0.000 0.216 18 G HA3 -0.299 3.661 3.960 0.000 0.000 0.216 18 G C 1.577 176.578 174.900 0.167 0.000 1.200 18 G CA 1.235 46.398 45.100 0.105 0.000 0.782 18 G HN 0.442 nan 8.290 nan 0.000 0.554 19 I N -0.422 120.275 120.570 0.212 0.000 2.361 19 I HA 0.000 4.170 4.170 0.000 0.000 0.251 19 I C 2.257 178.556 176.117 0.304 0.000 1.133 19 I CA 0.569 62.057 61.300 0.314 0.000 1.413 19 I CB -0.250 37.996 38.000 0.410 0.000 1.073 19 I HN 0.103 nan 8.210 nan 0.000 0.424 20 F N 0.345 120.300 119.950 0.009 0.000 2.186 20 F HA -0.106 4.421 4.527 0.000 0.000 0.299 20 F C 2.321 178.137 175.800 0.027 0.000 1.090 20 F CA 1.259 59.257 58.000 -0.004 0.000 1.307 20 F CB -0.668 38.336 39.000 0.006 0.000 1.019 20 F HN 0.021 nan 8.300 nan 0.000 0.489 21 I N -0.333 120.367 120.570 0.216 0.000 2.163 21 I HA -0.319 3.851 4.170 0.000 0.000 0.243 21 I C 2.484 178.664 176.117 0.105 0.000 1.085 21 I CA 1.685 63.071 61.300 0.144 0.000 1.347 21 I CB -0.557 37.516 38.000 0.121 0.000 1.044 21 I HN 0.152 nan 8.210 nan 0.000 0.408 22 E N 1.170 121.438 120.200 0.113 0.000 2.058 22 E HA -0.274 4.076 4.350 0.000 0.000 0.194 22 E C 2.335 178.926 176.600 -0.015 0.000 0.997 22 E CA 1.341 57.818 56.400 0.128 0.000 0.801 22 E CB -0.073 29.783 29.700 0.261 0.000 0.746 22 E HN 0.440 nan 8.360 nan 0.000 0.450 23 L N 1.050 122.049 121.223 -0.373 0.000 2.012 23 L HA -0.223 4.117 4.340 0.000 0.000 0.210 23 L C 2.360 179.157 176.870 -0.123 0.000 1.073 23 L CA 1.575 55.995 54.840 -0.701 0.000 0.748 23 L CB -0.213 41.330 42.059 -0.860 0.000 0.891 23 L HN 0.129 nan 8.230 nan 0.000 0.431 24 E N 0.064 120.271 120.200 0.012 0.000 2.085 24 E HA -0.268 4.082 4.350 0.000 0.000 0.194 24 E C 2.274 178.979 176.600 0.174 0.000 0.994 24 E CA 1.496 58.032 56.400 0.227 0.000 0.801 24 E CB -0.210 29.638 29.700 0.247 0.000 0.743 24 E HN 0.575 nan 8.360 nan 0.000 0.453 25 R N -0.243 120.325 120.500 0.113 0.000 2.091 25 R HA -0.178 4.162 4.340 0.000 0.000 0.238 25 R C 2.404 178.725 176.300 0.036 0.000 1.136 25 R CA 1.502 57.657 56.100 0.090 0.000 0.959 25 R CB -0.562 29.794 30.300 0.093 0.000 0.856 25 R HN 0.265 nan 8.270 nan 0.000 0.437 26 Y N 0.238 120.478 120.300 -0.100 0.000 2.097 26 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 26 Y C 1.822 177.494 175.900 -0.380 0.000 1.152 26 Y CA 1.729 59.701 58.100 -0.214 0.000 1.136 26 Y CB -0.314 38.023 38.460 -0.205 0.000 0.975 26 Y HN -0.004 nan 8.280 nan 0.000 0.498 27 Y N -1.803 118.216 120.300 -0.470 0.000 2.337 27 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 27 Y C 1.111 176.506 175.900 -0.842 0.000 1.123 27 Y CA 1.363 58.917 58.100 -0.911 0.000 1.201 27 Y CB -0.107 37.498 38.460 -1.424 0.000 1.011 27 Y HN 0.147 nan 8.280 nan 0.000 0.545 28 F N -2.001 117.984 119.950 0.060 0.000 2.798 28 F HA 0.427 4.954 4.527 0.000 0.000 0.328 28 F C 1.729 177.527 175.800 -0.004 0.000 1.098 28 F CA -0.238 57.777 58.000 0.026 0.000 1.172 28 F CB -0.374 38.645 39.000 0.032 0.000 1.072 28 F HN 0.004 nan 8.300 nan 0.000 0.555 29 G N 1.443 110.291 108.800 0.081 0.000 2.698 29 G HA2 -0.476 3.484 3.960 0.000 0.000 0.346 29 G HA3 -0.476 3.484 3.960 0.000 0.000 0.346 29 G C 1.117 176.065 174.900 0.081 0.000 1.287 29 G CA 1.300 46.430 45.100 0.050 0.000 0.990 29 G HN 0.239 nan 8.290 nan 0.000 0.545 30 D N 0.550 120.984 120.400 0.056 0.000 2.248 30 D HA -0.122 4.518 4.640 0.000 0.000 0.191 30 D C 2.241 178.576 176.300 0.058 0.000 1.013 30 D CA 1.861 55.890 54.000 0.049 0.000 0.883 30 D CB -0.141 40.679 40.800 0.034 0.000 0.915 30 D HN 0.623 nan 8.370 nan 0.000 0.448 31 K N 0.007 120.458 120.400 0.084 0.000 2.437 31 K HA 0.343 4.663 4.320 0.000 0.000 0.198 31 K C 0.286 176.925 176.600 0.065 0.000 1.024 31 K CA -0.264 56.056 56.287 0.055 0.000 1.148 31 K CB 0.740 33.259 32.500 0.032 0.000 0.860 31 K HN 0.029 nan 8.250 nan 0.000 0.515 32 A N 1.550 124.450 122.820 0.134 0.000 2.531 32 A HA 0.353 4.673 4.320 0.000 0.000 0.236 32 A C 0.444 178.064 177.584 0.060 0.000 1.062 32 A CA -0.151 51.978 52.037 0.154 0.000 0.760 32 A CB 0.129 19.221 19.000 0.154 0.000 0.995 32 A HN 0.361 nan 8.150 nan 0.000 0.501 33 A N 2.253 125.095 122.820 0.038 0.000 2.366 33 A HA 0.543 4.863 4.320 0.000 0.000 0.249 33 A C 1.024 178.628 177.584 0.035 0.000 1.084 33 A CA 0.245 52.283 52.037 0.002 0.000 0.794 33 A CB -0.212 18.763 19.000 -0.040 0.000 1.034 33 A HN 1.959 nan 8.150 nan 0.000 0.491 34 S N -0.018 115.696 115.700 0.023 0.000 2.624 34 S HA 0.142 4.612 4.470 0.000 0.000 0.263 34 S C 0.927 175.552 174.600 0.041 0.000 1.287 34 S CA 0.464 58.682 58.200 0.031 0.000 0.990 34 S CB 0.801 64.013 63.200 0.020 0.000 0.950 34 S HN 0.830 nan 8.310 nan 0.000 0.561 35 E N 0.023 120.246 120.200 0.038 0.000 2.058 35 E HA -0.221 4.129 4.350 0.000 0.000 0.194 35 E C 1.995 178.610 176.600 0.024 0.000 0.997 35 E CA 1.171 57.592 56.400 0.036 0.000 0.801 35 E CB -0.149 29.567 29.700 0.027 0.000 0.746 35 E HN 0.657 nan 8.360 nan 0.000 0.450 36 Q N 0.419 120.229 119.800 0.017 0.000 2.124 36 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 36 Q C 1.592 177.604 176.000 0.020 0.000 0.977 36 Q CA 1.416 57.226 55.803 0.011 0.000 0.850 36 Q CB -0.088 28.657 28.738 0.011 0.000 0.901 36 Q HN 0.357 nan 8.270 nan 0.000 0.429 37 D N -0.099 120.318 120.400 0.029 0.000 2.149 37 D HA -0.048 4.592 4.640 0.000 0.000 0.201 37 D C 2.020 178.365 176.300 0.075 0.000 0.972 37 D CA 0.467 54.491 54.000 0.040 0.000 0.835 37 D CB -0.076 40.733 40.800 0.015 0.000 0.966 37 D HN 0.197 nan 8.370 nan 0.000 0.476 38 L N 0.523 121.796 121.223 0.083 0.000 2.093 38 L HA -0.090 4.250 4.340 0.000 0.000 0.208 38 L C 2.418 179.339 176.870 0.084 0.000 1.085 38 L CA 0.928 55.859 54.840 0.151 0.000 0.755 38 L CB -0.329 41.826 42.059 0.160 0.000 0.904 38 L HN -0.019 nan 8.230 nan 0.000 0.435 39 A N 0.073 122.897 122.820 0.008 0.000 1.930 39 A HA -0.186 4.134 4.320 0.000 0.000 0.217 39 A C 2.069 179.583 177.584 -0.116 0.000 1.175 39 A CA 1.636 53.631 52.037 -0.071 0.000 0.627 39 A CB -0.449 18.507 19.000 -0.074 0.000 0.815 39 A HN 0.410 nan 8.150 nan 0.000 0.443 40 N N -1.437 117.224 118.700 -0.064 0.000 2.171 40 N HA -0.140 4.600 4.740 0.000 0.000 0.184 40 N C 1.617 177.121 175.510 -0.010 0.000 1.021 40 N CA 1.470 54.447 53.050 -0.121 0.000 0.854 40 N CB -0.550 37.967 38.487 0.050 0.000 0.994 40 N HN 0.581 nan 8.380 nan 0.000 0.426 41 Y N 2.190 122.474 120.300 -0.027 0.000 2.081 41 Y HA -0.160 4.390 4.550 0.000 0.000 0.280 41 Y C 2.295 178.196 175.900 0.002 0.000 1.163 41 Y CA 1.412 59.530 58.100 0.030 0.000 1.135 41 Y CB -0.731 37.773 38.460 0.073 0.000 0.970 41 Y HN -0.035 nan 8.280 nan 0.000 0.498 42 L N -0.973 120.194 121.223 -0.092 0.000 2.012 42 L HA -0.292 4.048 4.340 0.000 0.000 0.210 42 L C 2.470 179.289 176.870 -0.086 0.000 1.073 42 L CA 1.930 56.658 54.840 -0.188 0.000 0.748 42 L CB -0.731 41.168 42.059 -0.267 0.000 0.891 42 L HN 0.137 nan 8.230 nan 0.000 0.431 43 S N -1.901 113.678 115.700 -0.202 0.000 2.414 43 S HA -0.095 4.375 4.470 0.000 0.000 0.227 43 S C 1.655 176.197 174.600 -0.095 0.000 1.022 43 S CA 0.746 58.798 58.200 -0.246 0.000 0.958 43 S CB -0.176 62.747 63.200 -0.462 0.000 0.797 43 S HN 0.450 nan 8.310 nan 0.000 0.493 44 H N 0.200 119.273 119.070 0.006 0.000 2.729 44 H HA 0.351 4.907 4.556 0.000 0.000 0.263 44 H C 1.700 177.034 175.328 0.009 0.000 0.961 44 H CA 0.304 56.367 56.048 0.025 0.000 1.217 44 H CB 0.229 30.024 29.762 0.055 0.000 1.447 44 H HN 0.412 nan 8.280 nan 0.000 0.496 45 Q N -0.384 119.443 119.800 0.046 0.000 2.652 45 Q HA 0.096 4.436 4.340 0.000 0.000 0.211 45 Q C 2.187 178.024 176.000 -0.272 0.000 0.858 45 Q CA 0.491 56.254 55.803 -0.067 0.000 0.895 45 Q CB 0.634 29.388 28.738 0.027 0.000 1.194 45 Q HN 0.017 nan 8.270 nan 0.000 0.645 46 V N 0.857 120.533 119.914 -0.397 0.000 2.332 46 V HA -0.185 3.935 4.120 0.000 0.000 0.248 46 V C 0.594 176.363 176.094 -0.541 0.000 1.055 46 V CA 1.599 63.618 62.300 -0.469 0.000 1.038 46 V CB -0.282 31.254 31.823 -0.478 0.000 0.651 46 V HN 0.166 nan 8.190 nan 0.000 0.450 47 F N 0.912 120.724 119.950 -0.231 0.000 2.310 47 F HA 0.540 5.067 4.527 0.000 0.000 0.365 47 F C 0.379 176.088 175.800 -0.152 0.000 1.080 47 F CA -0.170 57.728 58.000 -0.170 0.000 1.187 47 F CB 0.888 39.802 39.000 -0.143 0.000 1.465 47 F HN 0.085 nan 8.300 nan 0.000 0.496 48 S N -0.231 115.401 115.700 -0.114 0.000 2.671 48 S HA 0.425 4.895 4.470 0.000 0.000 0.277 48 S C 0.558 175.067 174.600 -0.151 0.000 1.165 48 S CA -0.944 57.169 58.200 -0.144 0.000 0.822 48 S CB 1.706 64.694 63.200 -0.352 0.000 1.150 48 S HN 0.428 nan 8.310 nan 0.000 0.479 49 E N 0.593 120.758 120.200 -0.059 0.000 2.150 49 E HA -0.163 4.187 4.350 0.000 0.000 0.193 49 E C 1.550 178.154 176.600 0.006 0.000 0.985 49 E CA 1.536 57.937 56.400 0.002 0.000 0.814 49 E CB -0.331 29.406 29.700 0.062 0.000 0.752 49 E HN 0.785 nan 8.360 nan 0.000 0.466 50 H N -0.565 118.505 119.070 0.000 0.000 2.548 50 H HA 0.158 4.714 4.556 0.000 0.000 0.265 50 H C 0.751 176.068 175.328 -0.018 0.000 0.969 50 H CA 0.239 56.284 56.048 -0.005 0.000 1.155 50 H CB 0.072 29.835 29.762 0.001 0.000 1.394 50 H HN -0.124 nan 8.280 nan 0.000 0.570 51 S N 0.530 116.033 115.700 -0.329 0.000 2.549 51 S HA 0.286 4.757 4.470 0.000 0.000 0.279 51 S C 1.354 175.873 174.600 -0.135 0.000 1.321 51 S CA -0.055 57.997 58.200 -0.246 0.000 1.054 51 S CB 0.812 63.809 63.200 -0.338 0.000 0.899 51 S HN 0.577 nan 8.310 nan 0.000 0.497 52 G N 3.047 111.792 108.800 -0.092 0.000 3.126 52 G HA2 0.302 4.262 3.960 0.000 0.000 0.224 52 G HA3 0.302 4.262 3.960 0.000 0.000 0.224 52 G C 0.298 175.128 174.900 -0.117 0.000 1.142 52 G CA 0.375 45.434 45.100 -0.068 0.000 0.759 52 G HN 0.921 nan 8.290 nan 0.000 0.550 53 V N -2.740 117.065 119.914 -0.182 0.000 2.834 53 V HA 0.739 4.859 4.120 0.000 0.000 0.313 53 V C -0.489 175.376 176.094 -0.383 0.000 1.060 53 V CA -1.396 60.749 62.300 -0.257 0.000 0.989 53 V CB 1.925 33.638 31.823 -0.183 0.000 1.041 53 V HN -0.001 nan 8.190 nan 0.000 0.459 54 K N 1.421 121.471 120.400 -0.584 0.000 2.313 54 K HA 0.866 5.186 4.320 0.000 0.000 0.235 54 K C -1.612 174.767 176.600 -0.368 0.000 1.035 54 K CA -0.898 55.074 56.287 -0.526 0.000 0.868 54 K CB 2.364 34.498 32.500 -0.611 0.000 1.232 54 K HN 0.598 nan 8.250 nan 0.000 0.459 55 V N 2.363 122.277 119.914 0.000 0.000 2.638 55 V HA 0.456 4.576 4.120 0.000 0.000 0.306 55 V C -0.437 175.867 176.094 0.350 0.000 1.052 55 V CA -0.917 61.530 62.300 0.246 0.000 0.885 55 V CB 1.511 33.469 31.823 0.225 0.000 0.999 55 V HN 0.665 nan 8.190 nan 0.000 0.424 56 I N 1.498 122.294 120.570 0.376 0.000 2.693 56 I HA 1.063 5.233 4.170 0.000 0.000 0.303 56 I C -0.158 176.082 176.117 0.205 0.000 1.025 56 I CA -0.844 60.584 61.300 0.214 0.000 1.086 56 I CB 2.209 40.258 38.000 0.082 0.000 1.268 56 I HN 0.667 nan 8.210 nan 0.000 0.440 57 A N 3.075 125.968 122.820 0.121 0.000 2.515 57 A HA 0.878 5.198 4.320 0.000 0.000 0.298 57 A C -0.745 176.863 177.584 0.041 0.000 1.059 57 A CA -0.677 51.445 52.037 0.141 0.000 0.698 57 A CB 1.587 20.689 19.000 0.169 0.000 1.289 57 A HN 1.130 nan 8.150 nan 0.000 0.404 58 A N 1.084 123.931 122.820 0.044 0.000 2.289 58 A HA 0.650 4.970 4.320 0.000 0.000 0.298 58 A C -0.517 177.074 177.584 0.011 0.000 1.208 58 A CA -0.303 51.731 52.037 -0.004 0.000 0.845 58 A CB 0.289 19.279 19.000 -0.016 0.000 1.125 58 A HN 1.311 nan 8.150 nan 0.000 0.517 59 V N 2.382 122.286 119.914 -0.017 0.000 2.709 59 V HA 0.621 4.741 4.120 0.000 0.000 0.308 59 V C -0.298 175.762 176.094 -0.056 0.000 1.062 59 V CA -0.491 61.799 62.300 -0.016 0.000 0.901 59 V CB 1.821 33.635 31.823 -0.014 0.000 1.003 59 V HN 1.022 nan 8.190 nan 0.000 0.425 60 E N 2.172 122.331 120.200 -0.069 0.000 2.304 60 E HA 0.480 4.830 4.350 0.000 0.000 0.277 60 E C -0.572 175.949 176.600 -0.133 0.000 0.898 60 E CA -0.658 55.626 56.400 -0.192 0.000 0.764 60 E CB 1.067 30.618 29.700 -0.249 0.000 1.216 60 E HN 0.887 nan 8.360 nan 0.000 0.419 61 H N 2.741 121.815 119.070 0.006 0.000 2.791 61 H HA -0.199 4.357 4.556 0.000 0.000 0.302 61 H C -0.225 175.108 175.328 0.008 0.000 1.198 61 H CA 0.774 56.826 56.048 0.006 0.000 1.145 61 H CB -0.797 28.969 29.762 0.007 0.000 1.385 61 H HN 0.761 nan 8.280 nan 0.000 0.409 62 D N -0.945 119.501 120.400 0.077 0.000 3.012 62 D HA -0.169 4.471 4.640 0.000 0.000 0.222 62 D C -0.550 175.783 176.300 0.055 0.000 1.167 62 D CA 1.346 55.377 54.000 0.052 0.000 0.854 62 D CB -0.200 40.631 40.800 0.051 0.000 1.107 62 D HN 0.490 nan 8.370 nan 0.000 0.421 63 K N -0.310 120.129 120.400 0.065 0.000 2.259 63 K HA 0.551 4.871 4.320 0.000 0.000 0.252 63 K C -0.217 176.419 176.600 0.060 0.000 0.936 63 K CA -0.904 55.423 56.287 0.066 0.000 0.810 63 K CB 2.252 34.801 32.500 0.081 0.000 1.143 63 K HN -0.100 nan 8.250 nan 0.000 0.427 64 V N 4.666 124.626 119.914 0.077 0.000 2.455 64 V HA 0.113 4.233 4.120 0.000 0.000 0.273 64 V C 1.538 177.704 176.094 0.120 0.000 1.045 64 V CA -0.088 62.272 62.300 0.101 0.000 0.976 64 V CB 0.469 32.370 31.823 0.131 0.000 0.993 64 V HN 0.628 nan 8.190 nan 0.000 0.475 65 L N 3.981 125.259 121.223 0.092 0.000 2.463 65 L HA 0.472 4.812 4.340 0.000 0.000 0.219 65 L C 1.018 177.930 176.870 0.070 0.000 1.088 65 L CA 0.704 55.581 54.840 0.062 0.000 0.849 65 L CB 0.148 42.214 42.059 0.011 0.000 1.012 65 L HN 0.813 nan 8.230 nan 0.000 0.468 66 G N 0.018 108.899 108.800 0.135 0.000 2.547 66 G HA2 0.455 4.415 3.960 0.000 0.000 0.291 66 G HA3 0.455 4.415 3.960 0.000 0.000 0.291 66 G C -1.866 173.208 174.900 0.291 0.000 1.471 66 G CA -0.451 44.737 45.100 0.147 0.000 0.798 66 G HN -0.040 nan 8.290 nan 0.000 0.504 67 F N -1.182 118.851 119.950 0.138 0.000 2.662 67 F HA 0.936 5.463 4.527 0.000 0.000 0.312 67 F C -0.486 175.392 175.800 0.130 0.000 1.113 67 F CA -1.214 56.873 58.000 0.146 0.000 0.951 67 F CB 1.613 40.751 39.000 0.229 0.000 1.344 67 F HN 1.154 nan 8.300 nan 0.000 0.462 68 A N 1.153 124.101 122.820 0.213 0.000 2.422 68 A HA 0.767 5.087 4.320 0.000 0.000 0.302 68 A C -0.801 177.028 177.584 0.408 0.000 1.041 68 A CA -0.346 51.758 52.037 0.113 0.000 0.708 68 A CB 1.267 20.279 19.000 0.020 0.000 1.257 68 A HN 1.213 nan 8.150 nan 0.000 0.414 69 T N -0.267 114.504 114.554 0.362 0.000 2.855 69 T HA 0.791 5.142 4.350 0.000 0.000 0.281 69 T C -0.593 174.295 174.700 0.312 0.000 1.007 69 T CA -0.430 61.868 62.100 0.331 0.000 1.009 69 T CB 0.949 69.976 68.868 0.264 0.000 0.983 69 T HN 1.437 nan 8.240 nan 0.000 0.455 70 Y N -1.382 118.969 120.300 0.084 0.000 2.638 70 Y HA 0.859 5.409 4.550 0.000 0.000 0.335 70 Y C -0.605 175.340 175.900 0.074 0.000 1.155 70 Y CA -1.202 56.947 58.100 0.081 0.000 1.046 70 Y CB 1.442 39.925 38.460 0.038 0.000 1.303 70 Y HN 0.888 nan 8.280 nan 0.000 0.460 71 T N 1.440 116.081 114.554 0.146 0.000 2.821 71 T HA 0.727 5.077 4.350 0.000 0.000 0.306 71 T C -1.402 173.375 174.700 0.127 0.000 1.313 71 T CA -0.577 61.549 62.100 0.043 0.000 1.012 71 T CB 1.190 70.072 68.868 0.024 0.000 1.298 71 T HN 0.746 nan 8.240 nan 0.000 0.502 75 P HA 0.902 nan 4.420 nan 0.000 0.279 75 P C -1.549 175.817 177.300 0.109 0.000 1.276 75 P CA -0.540 62.692 63.100 0.221 0.000 0.801 75 P CB 1.457 33.242 31.700 0.141 0.000 1.127 76 A N -0.111 122.770 122.820 0.101 0.000 2.602 76 A HA 0.672 4.992 4.320 0.000 0.000 0.290 76 A C -2.979 174.640 177.584 0.057 0.000 1.114 76 A CA -1.215 50.848 52.037 0.043 0.000 0.683 76 A CB 0.565 19.557 19.000 -0.013 0.000 1.281 76 A HN 0.416 nan 8.150 nan 0.000 0.416 77 P HA 0.362 nan 4.420 nan 0.000 0.272 77 P C -0.714 176.613 177.300 0.045 0.000 1.223 77 P CA 0.169 63.293 63.100 0.039 0.000 0.784 77 P CB 0.232 31.948 31.700 0.027 0.000 0.923 78 K N 1.033 121.460 120.400 0.044 0.000 3.117 78 K HA -0.179 4.141 4.320 0.000 0.000 0.269 78 K C -0.252 176.385 176.600 0.061 0.000 1.098 78 K CA 0.145 56.459 56.287 0.045 0.000 0.785 78 K CB -2.131 30.392 32.500 0.038 0.000 1.242 78 K HN 0.430 nan 8.250 nan 0.000 0.491 79 L N -0.861 120.407 121.223 0.074 0.000 3.739 79 L HA -0.312 4.028 4.340 0.000 0.000 0.442 79 L C 0.540 177.493 176.870 0.138 0.000 1.241 79 L CA 1.142 56.041 54.840 0.099 0.000 0.819 79 L CB -1.970 40.132 42.059 0.072 0.000 1.679 79 L HN 0.618 nan 8.230 nan 0.000 0.889 80 S N -1.911 113.876 115.700 0.144 0.000 2.745 80 S HA 0.898 5.368 4.470 0.000 0.000 0.306 80 S C 0.184 174.858 174.600 0.124 0.000 1.137 80 S CA -0.199 58.090 58.200 0.148 0.000 0.900 80 S CB 2.153 65.400 63.200 0.078 0.000 1.176 80 S HN 0.265 nan 8.310 nan 0.000 0.520 81 G N -0.752 108.038 108.800 -0.017 0.000 2.462 81 G HA2 0.561 4.521 3.960 0.000 0.000 0.319 81 G HA3 0.561 4.521 3.960 0.000 0.000 0.319 81 G C -0.948 173.778 174.900 -0.289 0.000 1.171 81 G CA -0.649 44.134 45.100 -0.529 0.000 0.920 81 G HN 0.827 nan 8.290 nan 0.000 0.499 87 D N 0.635 121.096 120.400 0.102 0.000 2.934 87 D HA 0.305 4.945 4.640 0.000 0.000 0.230 87 D C -1.555 174.671 176.300 -0.122 0.000 1.204 87 D CA -0.518 53.491 54.000 0.015 0.000 0.873 87 D CB 2.311 43.126 40.800 0.025 0.000 1.645 87 D HN 0.098 nan 8.370 nan 0.000 0.502 88 L N 3.101 124.237 121.223 -0.145 0.000 2.325 88 L HA 0.614 4.954 4.340 0.000 0.000 0.281 88 L C -1.813 174.907 176.870 -0.250 0.000 1.004 88 L CA -0.576 54.117 54.840 -0.245 0.000 0.823 88 L CB 1.070 43.022 42.059 -0.180 0.000 1.236 88 L HN 0.283 nan 8.230 nan 0.000 0.415 89 F N 5.439 125.012 119.950 -0.627 0.000 2.557 89 F HA 0.728 5.255 4.527 0.000 0.000 0.316 89 F C -1.347 174.246 175.800 -0.346 0.000 1.141 89 F CA -0.598 57.107 58.000 -0.491 0.000 0.922 89 F CB 1.808 40.528 39.000 -0.466 0.000 1.194 89 F HN 0.203 nan 8.300 nan 0.000 0.443 90 V N 4.748 124.075 119.914 -0.979 0.000 2.495 90 V HA 0.377 4.497 4.120 0.000 0.000 0.298 90 V C 0.007 175.571 176.094 -0.884 0.000 1.031 90 V CA -0.936 60.952 62.300 -0.687 0.000 0.871 90 V CB 1.633 33.166 31.823 -0.483 0.000 0.988 90 V HN 0.827 nan 8.190 nan 0.000 0.432 91 S N 2.875 118.330 115.700 -0.408 0.000 2.560 91 S HA 0.022 4.492 4.470 0.000 0.000 0.284 91 S C 1.663 176.121 174.600 -0.238 0.000 1.327 91 S CA 0.232 58.303 58.200 -0.215 0.000 1.055 91 S CB 0.869 64.075 63.200 0.010 0.000 0.868 91 S HN 1.176 nan 8.310 nan 0.000 0.506 92 S N 3.294 118.888 115.700 -0.178 0.000 2.419 92 S HA -0.134 4.336 4.470 0.000 0.000 0.233 92 S C 1.891 176.436 174.600 -0.090 0.000 1.016 92 S CA 1.304 59.417 58.200 -0.145 0.000 0.974 92 S CB -0.872 62.276 63.200 -0.087 0.000 0.786 92 S HN 0.974 nan 8.310 nan 0.000 0.492 93 S N 1.400 117.069 115.700 -0.052 0.000 2.481 93 S HA 0.359 4.830 4.470 0.000 0.000 0.231 93 S C 1.485 176.063 174.600 -0.036 0.000 0.996 93 S CA 0.294 58.478 58.200 -0.028 0.000 0.942 93 S CB -0.397 62.805 63.200 0.003 0.000 0.768 93 S HN 0.784 nan 8.310 nan 0.000 0.520 94 A N 1.972 124.754 122.820 -0.064 0.000 2.460 94 A HA 0.329 4.649 4.320 0.000 0.000 0.258 94 A C 0.833 178.361 177.584 -0.095 0.000 1.300 94 A CA -0.795 51.202 52.037 -0.066 0.000 0.913 94 A CB -0.341 18.619 19.000 -0.066 0.000 1.031 94 A HN 0.680 nan 8.150 nan 0.000 0.512 95 R N -0.842 119.595 120.500 -0.104 0.000 2.643 95 R HA 0.410 4.750 4.340 0.000 0.000 0.270 95 R C 0.814 177.064 176.300 -0.083 0.000 1.061 95 R CA 0.427 56.455 56.100 -0.120 0.000 1.107 95 R CB 0.040 30.266 30.300 -0.123 0.000 0.999 95 R HN 0.821 nan 8.270 nan 0.000 0.460 96 G N 1.780 110.531 108.800 -0.083 0.000 2.168 96 G HA2 -0.330 3.631 3.960 0.000 0.000 0.257 96 G HA3 -0.330 3.631 3.960 0.000 0.000 0.257 96 G C 0.385 175.262 174.900 -0.039 0.000 0.997 96 G CA 0.730 45.799 45.100 -0.051 0.000 0.708 96 G HN 0.722 nan 8.290 nan 0.000 0.520 97 K N -0.208 120.163 120.400 -0.048 0.000 2.358 97 K HA 0.407 4.727 4.320 0.000 0.000 0.197 97 K C 1.737 178.320 176.600 -0.028 0.000 1.025 97 K CA 0.300 56.565 56.287 -0.035 0.000 1.104 97 K CB 0.377 32.853 32.500 -0.039 0.000 0.855 97 K HN 1.214 nan 8.250 nan 0.000 0.531 98 G N 2.168 110.952 108.800 -0.027 0.000 2.221 98 G HA2 -0.228 3.732 3.960 0.000 0.000 0.265 98 G HA3 -0.228 3.732 3.960 0.000 0.000 0.265 98 G C 0.675 175.571 174.900 -0.006 0.000 1.041 98 G CA 0.018 45.118 45.100 0.001 0.000 0.807 98 G HN 0.190 nan 8.290 nan 0.000 0.502 99 I N 0.600 121.142 120.570 -0.046 0.000 2.286 99 I HA -0.038 4.133 4.170 0.000 0.000 0.245 99 I C 2.919 179.002 176.117 -0.056 0.000 1.104 99 I CA 1.889 63.156 61.300 -0.055 0.000 1.397 99 I CB -1.623 36.325 38.000 -0.087 0.000 1.072 99 I HN 0.281 nan 8.210 nan 0.000 0.417 100 G N 1.402 110.144 108.800 -0.096 0.000 2.459 100 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 100 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 100 G C 1.737 176.686 174.900 0.082 0.000 1.183 100 G CA 0.803 45.843 45.100 -0.100 0.000 0.776 100 G HN 0.319 nan 8.290 nan 0.000 0.552 101 L N 0.432 121.770 121.223 0.191 0.000 2.046 101 L HA -0.028 4.312 4.340 0.000 0.000 0.208 101 L C 2.777 179.682 176.870 0.059 0.000 1.077 101 L CA 2.477 57.402 54.840 0.142 0.000 0.747 101 L CB -0.821 41.301 42.059 0.104 0.000 0.896 101 L HN 0.419 nan 8.230 nan 0.000 0.432 102 Q N -0.513 119.319 119.800 0.052 0.000 2.061 102 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 102 Q C 1.108 177.173 176.000 0.108 0.000 0.984 102 Q CA 1.109 56.957 55.803 0.075 0.000 0.846 102 Q CB -0.128 28.644 28.738 0.056 0.000 0.902 102 Q HN 0.512 nan 8.270 nan 0.000 0.421 106 H N 1.756 120.777 119.070 -0.081 0.000 2.353 106 H HA 0.040 4.596 4.556 0.000 0.000 0.300 106 H C 2.113 177.351 175.328 -0.150 0.000 1.090 106 H CA 1.495 57.487 56.048 -0.093 0.000 1.327 106 H CB 0.228 29.937 29.762 -0.087 0.000 1.383 106 H HN 0.070 nan 8.280 nan 0.000 0.508 107 L N 0.143 121.318 121.223 -0.080 0.000 2.017 107 L HA -0.163 4.178 4.340 0.000 0.000 0.208 107 L C 2.979 179.769 176.870 -0.134 0.000 1.073 107 L CA 0.975 55.685 54.840 -0.216 0.000 0.745 107 L CB -0.565 41.348 42.059 -0.244 0.000 0.894 107 L HN 0.215 nan 8.230 nan 0.000 0.432 108 A N -0.384 122.383 122.820 -0.087 0.000 1.940 108 A HA -0.211 4.109 4.320 0.000 0.000 0.219 108 A C 2.345 179.911 177.584 -0.031 0.000 1.176 108 A CA 2.427 54.435 52.037 -0.048 0.000 0.631 108 A CB -0.882 18.093 19.000 -0.041 0.000 0.814 108 A HN 0.418 nan 8.150 nan 0.000 0.446 109 T N 0.291 114.817 114.554 -0.047 0.000 2.777 109 T HA -0.045 4.305 4.350 0.000 0.000 0.266 109 T C 1.796 176.514 174.700 0.031 0.000 1.040 109 T CA 1.374 63.459 62.100 -0.026 0.000 1.141 109 T CB -0.406 68.418 68.868 -0.073 0.000 0.868 109 T HN 0.446 nan 8.240 nan 0.000 0.444 110 I N 1.606 122.183 120.570 0.012 0.000 2.208 110 I HA -0.228 3.942 4.170 0.000 0.000 0.245 110 I C 2.963 179.149 176.117 0.115 0.000 1.097 110 I CA 1.217 62.548 61.300 0.052 0.000 1.363 110 I CB -0.596 37.324 38.000 -0.134 0.000 1.051 110 I HN 0.199 nan 8.210 nan 0.000 0.413 111 A N 1.793 124.634 122.820 0.036 0.000 1.865 111 A HA -0.208 4.112 4.320 0.000 0.000 0.217 111 A C 2.291 179.938 177.584 0.105 0.000 1.191 111 A CA 2.106 54.181 52.037 0.063 0.000 0.623 111 A CB -0.988 18.029 19.000 0.028 0.000 0.826 111 A HN 0.623 nan 8.150 nan 0.000 0.444 112 I N -2.095 118.521 120.570 0.077 0.000 3.111 112 I HA -0.040 4.130 4.170 0.000 0.000 0.272 112 I C 1.735 177.896 176.117 0.074 0.000 1.268 112 I CA 1.709 63.048 61.300 0.065 0.000 1.467 112 I CB -0.545 37.476 38.000 0.035 0.000 1.087 112 I HN 0.308 nan 8.210 nan 0.000 0.467 113 T N -3.410 111.214 114.554 0.116 0.000 3.086 113 T HA 0.135 4.485 4.350 0.000 0.000 0.250 113 T C 0.561 175.239 174.700 -0.036 0.000 1.074 113 T CA 0.200 62.333 62.100 0.054 0.000 0.988 113 T CB -0.481 68.421 68.868 0.057 0.000 0.988 113 T HN 0.491 nan 8.240 nan 0.000 0.530 114 H N 1.091 120.198 119.070 0.062 0.000 2.492 114 H HA 0.431 4.987 4.556 0.000 0.000 0.264 114 H C 0.475 175.865 175.328 0.103 0.000 1.150 114 H CA -0.764 55.339 56.048 0.091 0.000 0.962 114 H CB -0.078 29.751 29.762 0.111 0.000 1.766 114 H HN 0.197 nan 8.280 nan 0.000 0.589 115 N N -0.017 118.770 118.700 0.145 0.000 2.725 115 N HA -0.198 4.542 4.740 0.000 0.000 0.249 115 N C -1.269 174.310 175.510 0.115 0.000 1.103 115 N CA 0.600 53.725 53.050 0.126 0.000 0.707 115 N CB -1.628 36.946 38.487 0.146 0.000 1.043 115 N HN 0.365 nan 8.380 nan 0.000 0.553 116 C N -0.094 119.263 119.300 0.095 0.000 2.358 116 C HA 0.415 4.875 4.460 0.000 0.000 0.342 116 C C 1.531 176.547 174.990 0.043 0.000 1.234 116 C CA -0.585 58.461 59.018 0.047 0.000 1.969 116 C CB 1.771 29.532 27.740 0.034 0.000 2.346 116 C HN 0.460 nan 8.230 nan 0.000 0.525 117 Q N 0.199 120.017 119.800 0.029 0.000 2.217 117 Q HA 0.202 4.542 4.340 0.000 0.000 0.217 117 Q C 0.008 176.024 176.000 0.027 0.000 0.844 117 Q CA 0.318 56.138 55.803 0.029 0.000 0.957 117 Q CB 0.633 29.387 28.738 0.027 0.000 1.127 117 Q HN 0.646 nan 8.270 nan 0.000 0.503 118 R N 0.691 121.207 120.500 0.027 0.000 2.744 118 R HA 0.564 4.904 4.340 0.000 0.000 0.279 118 R C -1.631 174.705 176.300 0.059 0.000 0.977 118 R CA -0.911 55.212 56.100 0.037 0.000 0.906 118 R CB 1.978 32.295 30.300 0.028 0.000 1.197 118 R HN -0.087 nan 8.270 nan 0.000 0.463 119 L N 1.765 123.044 121.223 0.094 0.000 2.343 119 L HA 0.537 4.877 4.340 0.000 0.000 0.278 119 L C -1.527 175.485 176.870 0.238 0.000 0.996 119 L CA -0.260 54.669 54.840 0.148 0.000 0.831 119 L CB 1.500 43.640 42.059 0.135 0.000 1.232 119 L HN 0.515 nan 8.230 nan 0.000 0.413 120 D N 3.973 124.485 120.400 0.187 0.000 2.419 120 D HA 0.777 5.417 4.640 0.000 0.000 0.234 120 D C -1.227 175.061 176.300 -0.019 0.000 1.014 120 D CA 0.420 54.447 54.000 0.044 0.000 0.919 120 D CB 1.652 42.482 40.800 0.051 0.000 1.366 120 D HN 0.621 nan 8.370 nan 0.000 0.490 121 W N -1.030 119.975 121.300 -0.491 0.000 2.926 121 W HA 0.521 5.181 4.660 0.000 0.000 0.361 121 W C -1.449 174.868 176.519 -0.337 0.000 1.195 121 W CA -0.995 55.953 57.345 -0.662 0.000 1.177 121 W CB 0.247 29.392 29.460 -0.524 0.000 1.453 121 W HN 0.389 nan 8.180 nan 0.000 0.571 122 T N -0.284 114.212 114.554 -0.097 0.000 2.932 122 T HA 0.891 5.241 4.350 0.000 0.000 0.289 122 T C -0.579 174.170 174.700 0.081 0.000 1.039 122 T CA -0.195 61.847 62.100 -0.096 0.000 1.024 122 T CB 1.686 70.527 68.868 -0.046 0.000 1.090 122 T HN 1.474 nan 8.240 nan 0.000 0.496 123 A N 1.095 123.949 122.820 0.057 0.000 2.486 123 A HA 0.807 5.127 4.320 0.000 0.000 0.289 123 A C -0.867 176.771 177.584 0.090 0.000 1.176 123 A CA -0.929 51.226 52.037 0.198 0.000 0.757 123 A CB 1.261 20.489 19.000 0.379 0.000 1.337 123 A HN 0.767 nan 8.150 nan 0.000 0.423 124 E N 0.743 121.013 120.200 0.116 0.000 2.197 124 E HA 0.291 4.641 4.350 0.000 0.000 0.281 124 E C 1.003 177.635 176.600 0.054 0.000 0.995 124 E CA 0.288 56.726 56.400 0.063 0.000 0.808 124 E CB 1.581 31.332 29.700 0.085 0.000 1.093 124 E HN 0.679 nan 8.360 nan 0.000 0.394 125 S N 1.289 117.003 115.700 0.022 0.000 2.399 125 S HA -0.176 4.294 4.470 0.000 0.000 0.231 125 S C 1.608 176.220 174.600 0.020 0.000 1.022 125 S CA 1.665 59.876 58.200 0.019 0.000 0.983 125 S CB -0.580 62.620 63.200 0.001 0.000 0.803 125 S HN 0.569 nan 8.310 nan 0.000 0.480 126 T N -0.512 114.052 114.554 0.018 0.000 3.098 126 T HA 0.031 4.381 4.350 0.000 0.000 0.266 126 T C 0.715 175.426 174.700 0.019 0.000 1.145 126 T CA 0.753 62.861 62.100 0.012 0.000 1.092 126 T CB -0.764 68.107 68.868 0.005 0.000 0.908 126 T HN 0.619 nan 8.240 nan 0.000 0.526 127 N N 1.289 120.012 118.700 0.039 0.000 2.818 127 N HA 0.220 4.960 4.740 0.000 0.000 0.301 127 N C -2.279 173.256 175.510 0.041 0.000 1.821 127 N CA -1.848 51.229 53.050 0.046 0.000 0.930 127 N CB 1.125 39.662 38.487 0.084 0.000 1.263 127 N HN 0.044 nan 8.380 nan 0.000 0.487 128 P HA -0.175 nan 4.420 nan 0.000 0.217 128 P C 1.422 178.736 177.300 0.023 0.000 1.148 128 P CA 1.255 64.371 63.100 0.027 0.000 0.834 128 P CB 0.185 31.894 31.700 0.014 0.000 0.783 129 T N -1.550 113.005 114.554 0.003 0.000 2.788 129 T HA -0.118 4.232 4.350 0.000 0.000 0.268 129 T C 1.734 176.411 174.700 -0.039 0.000 1.044 129 T CA 1.481 63.569 62.100 -0.020 0.000 1.139 129 T CB -0.712 68.127 68.868 -0.049 0.000 0.867 129 T HN 0.022 nan 8.240 nan 0.000 0.454 130 A N 0.705 123.495 122.820 -0.052 0.000 1.898 130 A HA 0.205 4.525 4.320 0.000 0.000 0.216 130 A C 2.659 180.219 177.584 -0.039 0.000 1.181 130 A CA 1.870 53.822 52.037 -0.143 0.000 0.620 130 A CB -1.505 17.496 19.000 0.001 0.000 0.819 130 A HN 0.588 nan 8.150 nan 0.000 0.442 131 G N -0.162 108.714 108.800 0.127 0.000 2.446 131 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 131 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 131 G C 1.689 176.675 174.900 0.143 0.000 1.168 131 G CA 1.187 46.406 45.100 0.198 0.000 0.771 131 G HN 0.581 nan 8.290 nan 0.000 0.551 132 K N -0.545 119.901 120.400 0.076 0.000 2.057 132 K HA -0.028 4.292 4.320 0.000 0.000 0.207 132 K C 2.183 178.812 176.600 0.048 0.000 1.049 132 K CA 1.134 57.452 56.287 0.053 0.000 0.931 132 K CB -0.357 32.163 32.500 0.033 0.000 0.714 132 K HN 0.340 nan 8.250 nan 0.000 0.440 133 F N 1.240 121.115 119.950 -0.126 0.000 2.065 133 F HA -0.312 4.215 4.527 0.000 0.000 0.298 133 F C 1.947 177.700 175.800 -0.080 0.000 1.112 133 F CA 1.573 59.466 58.000 -0.179 0.000 1.212 133 F CB -0.445 38.342 39.000 -0.356 0.000 0.975 133 F HN -0.032 nan 8.300 nan 0.000 0.476 134 Y N 0.954 121.326 120.300 0.121 0.000 2.128 134 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 134 Y C 2.452 178.343 175.900 -0.015 0.000 1.154 134 Y CA 1.515 59.667 58.100 0.088 0.000 1.149 134 Y CB -1.091 37.610 38.460 0.401 0.000 0.976 134 Y HN 0.011 nan 8.280 nan 0.000 0.505 135 K N 0.110 120.600 120.400 0.149 0.000 2.148 135 K HA -0.115 4.205 4.320 0.000 0.000 0.204 135 K C 2.284 178.875 176.600 -0.014 0.000 1.050 135 K CA 1.368 57.691 56.287 0.061 0.000 0.942 135 K CB -0.717 31.811 32.500 0.047 0.000 0.724 135 K HN 0.452 nan 8.250 nan 0.000 0.446 136 S N 1.509 117.164 115.700 -0.075 0.000 2.423 136 S HA -0.090 4.380 4.470 0.000 0.000 0.231 136 S C 1.931 176.439 174.600 -0.154 0.000 1.014 136 S CA 0.869 59.000 58.200 -0.114 0.000 0.965 136 S CB -0.561 62.558 63.200 -0.134 0.000 0.785 136 S HN 0.450 nan 8.310 nan 0.000 0.495 137 I N -2.580 117.854 120.570 -0.226 0.000 3.684 137 I HA 0.506 4.676 4.170 0.000 0.000 0.304 137 I C 1.367 177.439 176.117 -0.075 0.000 1.278 137 I CA 0.332 61.515 61.300 -0.194 0.000 1.272 137 I CB -0.536 37.280 38.000 -0.307 0.000 1.029 137 I HN 0.431 nan 8.210 nan 0.000 0.458 138 G N 1.508 110.286 108.800 -0.036 0.000 2.138 138 G HA2 -0.126 3.834 3.960 0.000 0.000 0.193 138 G HA3 -0.126 3.834 3.960 0.000 0.000 0.193 138 G C 0.329 175.250 174.900 0.034 0.000 0.998 138 G CA -0.136 44.962 45.100 -0.003 0.000 0.668 138 G HN 0.858 nan 8.290 nan 0.000 0.516 139 A N 0.067 122.936 122.820 0.082 0.000 2.407 139 A HA 0.742 5.062 4.320 0.000 0.000 0.248 139 A C 0.782 178.372 177.584 0.009 0.000 1.082 139 A CA 0.858 52.958 52.037 0.106 0.000 0.785 139 A CB 0.560 19.720 19.000 0.267 0.000 1.020 139 A HN 1.051 nan 8.150 nan 0.000 0.489 140 S N 0.307 115.973 115.700 -0.058 0.000 2.541 140 S HA 0.461 4.931 4.470 0.000 0.000 0.283 140 S C -0.393 174.120 174.600 -0.145 0.000 1.196 140 S CA -0.450 57.702 58.200 -0.080 0.000 1.062 140 S CB 1.122 64.281 63.200 -0.069 0.000 1.009 140 S HN 0.687 nan 8.310 nan 0.000 0.502 141 L N 4.451 125.612 121.223 -0.103 0.000 2.281 141 L HA 0.438 4.778 4.340 0.000 0.000 0.285 141 L C -0.872 175.937 176.870 -0.101 0.000 1.074 141 L CA -0.108 54.661 54.840 -0.118 0.000 0.817 141 L CB 0.221 42.239 42.059 -0.069 0.000 1.168 141 L HN 0.476 nan 8.230 nan 0.000 0.434 142 I N 6.279 126.777 120.570 -0.121 0.000 2.276 142 I HA 0.247 4.417 4.170 0.000 0.000 0.290 142 I C 1.201 177.285 176.117 -0.056 0.000 1.109 142 I CA 0.091 61.342 61.300 -0.081 0.000 1.229 142 I CB 0.183 38.132 38.000 -0.085 0.000 1.452 142 I HN 0.740 nan 8.210 nan 0.000 0.497 143 R N 2.579 123.055 120.500 -0.041 0.000 2.235 143 R HA -0.100 4.240 4.340 0.000 0.000 0.213 143 R C 0.974 177.264 176.300 -0.017 0.000 1.059 143 R CA 0.811 56.894 56.100 -0.029 0.000 0.997 143 R CB 0.195 30.482 30.300 -0.023 0.000 0.884 143 R HN 0.454 nan 8.270 nan 0.000 0.462 144 E N 0.853 121.046 120.200 -0.013 0.000 2.216 144 E HA -0.003 4.347 4.350 0.000 0.000 0.192 144 E C 0.095 176.701 176.600 0.010 0.000 0.988 144 E CA 0.737 57.137 56.400 0.000 0.000 0.834 144 E CB 0.132 29.833 29.700 0.002 0.000 0.772 144 E HN -0.002 nan 8.360 nan 0.000 0.479 145 K N 1.850 122.254 120.400 0.007 0.000 2.412 145 K HA 0.100 4.420 4.320 0.000 0.000 0.281 145 K C -0.246 176.369 176.600 0.026 0.000 1.027 145 K CA 0.326 56.629 56.287 0.026 0.000 0.989 145 K CB 0.468 32.986 32.500 0.029 0.000 0.935 145 K HN 0.167 nan 8.250 nan 0.000 0.475 146 E N 2.272 122.494 120.200 0.036 0.000 2.176 146 E HA 0.146 4.496 4.350 0.000 0.000 0.267 146 E C -1.213 175.336 176.600 -0.084 0.000 0.893 146 E CA -0.727 55.644 56.400 -0.049 0.000 0.761 146 E CB 1.367 31.050 29.700 -0.029 0.000 1.133 146 E HN 0.340 nan 8.360 nan 0.000 0.409 147 Y N 2.896 123.022 120.300 -0.290 0.000 2.335 147 Y HA 0.285 4.835 4.550 0.000 0.000 0.339 147 Y C -1.269 174.412 175.900 -0.364 0.000 0.987 147 Y CA -0.370 57.613 58.100 -0.195 0.000 1.140 147 Y CB 0.490 38.887 38.460 -0.104 0.000 1.173 147 Y HN 0.483 nan 8.280 nan 0.000 0.486 148 Y N 4.611 124.784 120.300 -0.213 0.000 2.549 148 Y HA 0.692 5.242 4.550 0.000 0.000 0.339 148 Y C -0.234 175.557 175.900 -0.183 0.000 1.053 148 Y CA -1.028 56.980 58.100 -0.153 0.000 1.105 148 Y CB 1.952 40.305 38.460 -0.179 0.000 1.258 148 Y HN 0.496 nan 8.280 nan 0.000 0.478 149 R N 1.402 121.902 120.500 0.000 0.000 2.594 149 R HA 0.502 4.842 4.340 0.000 0.000 0.265 149 R C -2.420 173.766 176.300 -0.189 0.000 1.070 149 R CA -0.538 55.551 56.100 -0.019 0.000 0.909 149 R CB 1.087 31.448 30.300 0.102 0.000 1.243 149 R HN 0.569 nan 8.270 nan 0.000 0.455 150 F N 2.358 122.347 119.950 0.065 0.000 2.480 150 F HA 0.458 4.985 4.527 0.000 0.000 0.329 150 F C 0.157 175.987 175.800 0.050 0.000 1.091 150 F CA -0.200 57.830 58.000 0.050 0.000 0.972 150 F CB 1.921 40.938 39.000 0.028 0.000 1.150 150 F HN 0.573 nan 8.300 nan 0.000 0.467 151 E N 0.354 120.699 120.200 0.243 0.000 2.449 151 E HA 0.646 4.996 4.350 0.000 0.000 0.278 151 E C 0.344 177.014 176.600 0.117 0.000 0.992 151 E CA -0.902 55.588 56.400 0.151 0.000 0.807 151 E CB 1.352 31.119 29.700 0.112 0.000 1.350 151 E HN 0.749 nan 8.360 nan 0.000 0.462 152 G N 2.016 110.862 108.800 0.076 0.000 2.698 152 G HA2 -0.500 3.460 3.960 0.000 0.000 0.346 152 G HA3 -0.500 3.460 3.960 0.000 0.000 0.346 152 G C 0.641 175.572 174.900 0.051 0.000 1.287 152 G CA 1.272 46.403 45.100 0.052 0.000 0.990 152 G HN 0.786 nan 8.290 nan 0.000 0.545 153 N N 1.024 119.753 118.700 0.048 0.000 2.120 153 N HA 0.013 4.753 4.740 0.000 0.000 0.188 153 N C 2.434 177.976 175.510 0.053 0.000 1.024 153 N CA 1.347 54.421 53.050 0.040 0.000 0.852 153 N CB -0.424 38.085 38.487 0.036 0.000 1.003 153 N HN 0.664 nan 8.380 nan 0.000 0.424 154 G N 1.242 110.102 108.800 0.100 0.000 2.442 154 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 154 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 154 G C 1.436 176.391 174.900 0.091 0.000 1.141 154 G CA 0.418 45.614 45.100 0.160 0.000 0.763 154 G HN 0.142 nan 8.290 nan 0.000 0.554 155 L N 1.185 122.461 121.223 0.087 0.000 2.056 155 L HA 0.036 4.376 4.340 0.000 0.000 0.207 155 L C 2.277 179.101 176.870 -0.076 0.000 1.078 155 L CA 1.639 56.468 54.840 -0.019 0.000 0.749 155 L CB -0.675 41.415 42.059 0.052 0.000 0.901 155 L HN 0.132 nan 8.230 nan 0.000 0.433 156 N N -0.369 118.313 118.700 -0.030 0.000 2.142 156 N HA -0.162 4.578 4.740 0.000 0.000 0.186 156 N C 1.735 177.213 175.510 -0.053 0.000 1.023 156 N CA 1.103 54.131 53.050 -0.037 0.000 0.852 156 N CB -0.082 38.396 38.487 -0.015 0.000 0.998 156 N HN 0.427 nan 8.380 nan 0.000 0.424 157 K N 1.000 121.373 120.400 -0.045 0.000 2.026 157 K HA -0.119 4.201 4.320 0.000 0.000 0.208 157 K C 2.060 178.601 176.600 -0.098 0.000 1.048 157 K CA 0.614 56.872 56.287 -0.049 0.000 0.929 157 K CB -0.482 32.009 32.500 -0.016 0.000 0.713 157 K HN 0.062 nan 8.250 nan 0.000 0.439 158 L N 1.243 122.356 121.223 -0.183 0.000 2.042 158 L HA -0.174 4.166 4.340 0.000 0.000 0.210 158 L C 2.207 178.960 176.870 -0.196 0.000 1.076 158 L CA 1.966 56.635 54.840 -0.285 0.000 0.749 158 L CB -0.624 41.060 42.059 -0.625 0.000 0.893 158 L HN 0.135 nan 8.230 nan 0.000 0.432 159 A N -1.070 121.657 122.820 -0.156 0.000 1.968 159 A HA -0.169 4.151 4.320 0.000 0.000 0.217 159 A C 2.393 179.930 177.584 -0.077 0.000 1.169 159 A CA 1.703 53.675 52.037 -0.108 0.000 0.638 159 A CB -0.428 18.520 19.000 -0.086 0.000 0.812 159 A HN 0.519 nan 8.150 nan 0.000 0.446 160 K N 0.444 120.804 120.400 -0.067 0.000 2.025 160 K HA 0.006 4.326 4.320 0.000 0.000 0.211 160 K C 1.146 177.719 176.600 -0.046 0.000 1.029 160 K CA 1.026 57.285 56.287 -0.048 0.000 0.948 160 K CB -0.315 32.162 32.500 -0.037 0.000 0.768 160 K HN 0.547 nan 8.250 nan 0.000 0.446 161 S N 0.000 115.673 115.700 -0.045 0.000 2.498 161 S HA 0.000 4.470 4.470 0.000 0.000 0.327 161 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 161 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517