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 1ux1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNRQELITEA LKARDMAYAP YSKFQVGAAL LTKDGKVYRG CNIENAAYSM DATA SEQUENCE CNHAEQTALF KAVSEGDTEF QMLAVAADTP GPVSPCGACR QVISELCTKD DATA SEQUENCE VIVVLTNLQG QIKEMTVEEL LPGAFSSEDL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 3.785 122.488 118.700 0.005 0.000 2.347 2 N HA 0.334 5.074 4.740 -0.000 0.000 0.253 2 N C 0.720 176.232 175.510 0.005 0.000 1.274 2 N CA -0.176 52.877 53.050 0.006 0.000 0.941 2 N CB 0.365 38.854 38.487 0.003 0.000 1.200 2 N HN 0.766 nan 8.380 nan 0.000 0.514 3 R N -1.512 118.991 120.500 0.005 0.000 2.148 3 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 3 R C 1.552 177.852 176.300 -0.001 0.000 1.103 3 R CA 0.812 56.914 56.100 0.003 0.000 0.983 3 R CB -0.443 29.860 30.300 0.004 0.000 0.874 3 R HN 0.650 nan 8.270 nan 0.000 0.451 4 Q N 1.586 121.386 119.800 -0.001 0.000 2.124 4 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 4 Q C 1.397 177.394 176.000 -0.006 0.000 0.977 4 Q CA 1.991 57.791 55.803 -0.004 0.000 0.850 4 Q CB 0.055 28.791 28.738 -0.003 0.000 0.901 4 Q HN 0.643 nan 8.270 nan 0.000 0.429 5 E N -0.080 120.117 120.200 -0.005 0.000 2.158 5 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 5 E C 1.956 178.550 176.600 -0.009 0.000 0.982 5 E CA 0.531 56.926 56.400 -0.007 0.000 0.823 5 E CB 0.011 29.707 29.700 -0.006 0.000 0.766 5 E HN 0.141 nan 8.360 nan 0.000 0.468 6 L N 1.003 122.223 121.223 -0.006 0.000 2.109 6 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 6 L C 1.940 178.803 176.870 -0.012 0.000 1.086 6 L CA 1.327 56.163 54.840 -0.007 0.000 0.760 6 L CB -0.121 41.938 42.059 -0.001 0.000 0.910 6 L HN 0.116 nan 8.230 nan 0.000 0.437 7 I N -1.075 119.488 120.570 -0.011 0.000 2.226 7 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 7 I C 2.163 178.269 176.117 -0.018 0.000 1.100 7 I CA 1.650 62.941 61.300 -0.015 0.000 1.374 7 I CB -0.531 37.462 38.000 -0.012 0.000 1.057 7 I HN 0.253 nan 8.210 nan 0.000 0.413 8 T N 0.254 114.798 114.554 -0.016 0.000 2.759 8 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 8 T C 1.772 176.460 174.700 -0.020 0.000 1.042 8 T CA 1.249 63.338 62.100 -0.018 0.000 1.140 8 T CB -0.163 68.696 68.868 -0.015 0.000 0.864 8 T HN 0.334 nan 8.240 nan 0.000 0.455 9 E N 1.010 121.198 120.200 -0.020 0.000 2.107 9 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 9 E C 2.577 179.163 176.600 -0.023 0.000 0.982 9 E CA 0.975 57.362 56.400 -0.022 0.000 0.809 9 E CB -0.412 29.275 29.700 -0.022 0.000 0.756 9 E HN 0.516 nan 8.360 nan 0.000 0.459 10 A N 1.322 124.128 122.820 -0.024 0.000 1.930 10 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 10 A C 2.355 179.917 177.584 -0.036 0.000 1.175 10 A CA 0.906 52.926 52.037 -0.029 0.000 0.627 10 A CB -0.640 18.342 19.000 -0.030 0.000 0.815 10 A HN 0.152 nan 8.150 nan 0.000 0.443 11 L N -0.980 120.222 121.223 -0.035 0.000 2.093 11 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 11 L C 2.567 179.414 176.870 -0.038 0.000 1.085 11 L CA 1.578 56.394 54.840 -0.041 0.000 0.755 11 L CB -0.358 41.680 42.059 -0.035 0.000 0.904 11 L HN 0.346 nan 8.230 nan 0.000 0.435 12 K N -0.051 120.332 120.400 -0.030 0.000 2.062 12 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 12 K C 2.258 178.843 176.600 -0.024 0.000 1.051 12 K CA 1.159 57.431 56.287 -0.025 0.000 0.941 12 K CB -0.216 32.272 32.500 -0.021 0.000 0.719 12 K HN 0.239 nan 8.250 nan 0.000 0.440 13 A N 1.613 124.419 122.820 -0.023 0.000 1.940 13 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 13 A C 2.059 179.628 177.584 -0.026 0.000 1.176 13 A CA 1.545 53.572 52.037 -0.018 0.000 0.631 13 A CB -0.506 18.485 19.000 -0.016 0.000 0.814 13 A HN 0.247 nan 8.150 nan 0.000 0.446 14 R N -0.215 120.259 120.500 -0.043 0.000 2.127 14 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 14 R C 0.895 177.161 176.300 -0.056 0.000 1.134 14 R CA 1.749 57.810 56.100 -0.065 0.000 0.975 14 R CB -0.319 29.927 30.300 -0.090 0.000 0.865 14 R HN 0.432 nan 8.270 nan 0.000 0.447 15 D N -0.041 120.334 120.400 -0.041 0.000 2.310 15 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 15 D C 1.347 177.639 176.300 -0.014 0.000 0.965 15 D CA 0.772 54.752 54.000 -0.032 0.000 0.879 15 D CB 0.128 40.912 40.800 -0.026 0.000 0.921 15 D HN 0.288 nan 8.370 nan 0.000 0.510 16 M N 0.338 119.935 119.600 -0.005 0.000 2.556 16 M HA 0.169 4.649 4.480 -0.000 0.000 0.245 16 M C 0.774 177.097 176.300 0.038 0.000 1.128 16 M CA -0.189 55.120 55.300 0.016 0.000 1.069 16 M CB -0.705 31.904 32.600 0.016 0.000 1.469 16 M HN -0.203 nan 8.290 nan 0.000 0.494 17 A N 0.719 123.550 122.820 0.018 0.000 2.565 17 A HA 0.018 4.338 4.320 -0.000 0.000 0.237 17 A C -0.559 177.078 177.584 0.088 0.000 1.053 17 A CA 0.272 52.328 52.037 0.032 0.000 0.755 17 A CB -0.387 18.593 19.000 -0.034 0.000 0.980 17 A HN 0.457 nan 8.150 nan 0.000 0.506 18 Y N 2.405 122.696 120.300 -0.016 0.000 2.944 18 Y HA 0.496 5.046 4.550 -0.000 0.000 0.335 18 Y C 0.377 176.274 175.900 -0.005 0.000 1.075 18 Y CA -0.539 57.555 58.100 -0.010 0.000 1.240 18 Y CB 0.377 38.845 38.460 0.014 0.000 1.167 18 Y HN 0.707 nan 8.280 nan 0.000 0.555 19 A N 7.410 130.057 122.820 -0.288 0.000 3.214 19 A HA 0.388 4.708 4.320 -0.000 0.000 0.304 19 A C -2.049 175.326 177.584 -0.349 0.000 0.969 19 A CA -1.053 50.825 52.037 -0.265 0.000 0.986 19 A CB -0.037 18.896 19.000 -0.112 0.000 1.073 19 A HN 0.540 nan 8.150 nan 0.000 0.487 20 P HA -0.157 nan 4.420 nan 0.000 0.226 20 P C 0.600 177.536 177.300 -0.607 0.000 1.153 20 P CA 1.297 64.017 63.100 -0.633 0.000 0.777 20 P CB 0.001 31.199 31.700 -0.836 0.000 0.794 21 Y N 0.940 121.128 120.300 -0.186 0.000 2.262 21 Y HA -0.032 4.518 4.550 -0.000 0.000 0.295 21 Y C 2.950 178.807 175.900 -0.071 0.000 1.121 21 Y CA 1.475 59.519 58.100 -0.094 0.000 1.144 21 Y CB -0.933 37.448 38.460 -0.132 0.000 1.043 21 Y HN 0.044 nan 8.280 nan 0.000 0.528 22 S N -0.846 114.863 115.700 0.016 0.000 2.486 22 S HA 0.072 4.542 4.470 -0.000 0.000 0.220 22 S C 0.884 175.509 174.600 0.043 0.000 1.011 22 S CA 0.362 58.576 58.200 0.023 0.000 0.921 22 S CB -0.060 63.140 63.200 -0.000 0.000 0.785 22 S HN 0.238 nan 8.310 nan 0.000 0.517 23 K N -0.441 119.956 120.400 -0.004 0.000 3.274 23 K HA -0.149 4.171 4.320 -0.000 0.000 0.300 23 K C -0.671 175.972 176.600 0.072 0.000 1.230 23 K CA 0.978 57.263 56.287 -0.003 0.000 0.884 23 K CB -2.495 30.006 32.500 0.002 0.000 1.242 23 K HN 0.603 nan 8.250 nan 0.000 0.467 24 F N 2.093 121.993 119.950 -0.084 0.000 2.325 24 F HA 0.297 4.824 4.527 -0.000 0.000 0.369 24 F C 0.035 175.785 175.800 -0.084 0.000 1.095 24 F CA -0.547 57.408 58.000 -0.075 0.000 1.082 24 F CB 0.681 39.636 39.000 -0.076 0.000 1.289 24 F HN -0.037 nan 8.300 nan 0.000 0.462 25 Q N 4.588 124.145 119.800 -0.407 0.000 2.261 25 Q HA 0.632 4.972 4.340 -0.000 0.000 0.252 25 Q C -1.105 174.616 176.000 -0.466 0.000 0.915 25 Q CA -0.829 54.776 55.803 -0.330 0.000 0.915 25 Q CB 2.467 31.078 28.738 -0.211 0.000 1.204 25 Q HN 0.440 nan 8.270 nan 0.000 0.421 26 V N 1.000 120.749 119.914 -0.275 0.000 2.709 26 V HA 0.787 4.906 4.120 -0.000 0.000 0.308 26 V C 0.062 176.086 176.094 -0.116 0.000 1.062 26 V CA -0.831 61.339 62.300 -0.217 0.000 0.901 26 V CB 2.031 33.776 31.823 -0.131 0.000 1.003 26 V HN 0.887 nan 8.190 nan 0.000 0.425 27 G N 1.752 110.493 108.800 -0.097 0.000 2.533 27 G HA2 0.896 4.856 3.960 -0.000 0.000 0.304 27 G HA3 0.896 4.856 3.960 -0.000 0.000 0.304 27 G C -1.073 173.798 174.900 -0.047 0.000 1.263 27 G CA -0.325 44.739 45.100 -0.061 0.000 0.964 27 G HN 1.244 nan 8.290 nan 0.000 0.479 28 A N -0.581 122.217 122.820 -0.036 0.000 2.549 28 A HA 0.943 5.262 4.320 -0.000 0.000 0.297 28 A C -0.670 176.896 177.584 -0.030 0.000 1.061 28 A CA -0.119 51.896 52.037 -0.037 0.000 0.690 28 A CB 1.738 20.709 19.000 -0.048 0.000 1.287 28 A HN 2.218 nan 8.150 nan 0.000 0.402 29 A N 1.034 123.836 122.820 -0.030 0.000 2.375 29 A HA 0.669 4.989 4.320 -0.000 0.000 0.295 29 A C -1.392 176.178 177.584 -0.023 0.000 1.066 29 A CA -0.362 51.664 52.037 -0.017 0.000 0.722 29 A CB 0.985 19.975 19.000 -0.015 0.000 1.206 29 A HN 1.721 nan 8.150 nan 0.000 0.435 30 L N 2.912 124.128 121.223 -0.012 0.000 2.307 30 L HA 0.755 5.095 4.340 -0.000 0.000 0.284 30 L C -1.104 175.801 176.870 0.059 0.000 1.023 30 L CA -0.693 54.123 54.840 -0.039 0.000 0.810 30 L CB 1.481 43.433 42.059 -0.179 0.000 1.231 30 L HN 0.651 nan 8.230 nan 0.000 0.423 31 L N 5.209 126.476 121.223 0.073 0.000 2.287 31 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 31 L C 0.339 177.346 176.870 0.228 0.000 1.022 31 L CA 0.097 55.009 54.840 0.119 0.000 0.814 31 L CB 1.341 43.444 42.059 0.073 0.000 1.217 31 L HN 0.870 nan 8.230 nan 0.000 0.420 32 T N 1.017 115.739 114.554 0.280 0.000 2.788 32 T HA 0.259 4.609 4.350 -0.000 0.000 0.287 32 T C 1.124 175.924 174.700 0.167 0.000 1.007 32 T CA -0.532 61.766 62.100 0.328 0.000 1.005 32 T CB 0.706 69.765 68.868 0.318 0.000 1.012 32 T HN 0.548 nan 8.240 nan 0.000 0.530 33 K N 0.472 120.935 120.400 0.105 0.000 2.147 33 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 33 K C 1.252 177.880 176.600 0.047 0.000 1.049 33 K CA 1.104 57.423 56.287 0.054 0.000 0.936 33 K CB -0.420 32.087 32.500 0.011 0.000 0.722 33 K HN 0.630 nan 8.250 nan 0.000 0.446 34 D N -0.185 120.247 120.400 0.054 0.000 2.336 34 D HA 0.045 4.685 4.640 -0.000 0.000 0.229 34 D C 0.961 177.285 176.300 0.039 0.000 1.061 34 D CA 0.640 54.664 54.000 0.041 0.000 0.875 34 D CB 0.285 41.110 40.800 0.042 0.000 0.904 34 D HN 0.375 nan 8.370 nan 0.000 0.525 35 G N 1.436 110.265 108.800 0.049 0.000 2.159 35 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.256 35 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.256 35 G C 0.444 175.354 174.900 0.016 0.000 0.977 35 G CA 0.171 45.290 45.100 0.032 0.000 0.652 35 G HN 0.393 nan 8.290 nan 0.000 0.531 36 K N 0.331 120.746 120.400 0.026 0.000 2.144 36 K HA 0.606 4.926 4.320 -0.000 0.000 0.270 36 K C -0.015 176.537 176.600 -0.080 0.000 1.005 36 K CA -0.555 55.700 56.287 -0.052 0.000 0.932 36 K CB 1.121 33.585 32.500 -0.060 0.000 1.021 36 K HN 0.022 nan 8.250 nan 0.000 0.462 37 V N 4.603 124.397 119.914 -0.200 0.000 2.513 37 V HA 0.318 4.438 4.120 -0.000 0.000 0.299 37 V C -1.230 174.654 176.094 -0.351 0.000 1.035 37 V CA -0.713 61.490 62.300 -0.161 0.000 0.889 37 V CB 1.089 32.858 31.823 -0.089 0.000 0.988 37 V HN 0.657 nan 8.190 nan 0.000 0.440 38 Y N 3.622 123.916 120.300 -0.009 0.000 2.328 38 Y HA 0.589 5.139 4.550 -0.000 0.000 0.336 38 Y C 0.595 176.472 175.900 -0.039 0.000 0.960 38 Y CA -0.656 57.433 58.100 -0.018 0.000 1.134 38 Y CB 1.595 40.039 38.460 -0.026 0.000 1.166 38 Y HN 0.484 nan 8.280 nan 0.000 0.464 39 R N 1.570 122.125 120.500 0.091 0.000 2.500 39 R HA 0.762 5.102 4.340 -0.000 0.000 0.277 39 R C -0.055 176.272 176.300 0.046 0.000 1.026 39 R CA -0.745 55.379 56.100 0.041 0.000 1.058 39 R CB 1.280 31.589 30.300 0.015 0.000 1.078 39 R HN 0.871 nan 8.270 nan 0.000 0.509 40 G N 0.120 108.928 108.800 0.012 0.000 2.660 40 G HA2 0.589 4.549 3.960 -0.000 0.000 0.294 40 G HA3 0.589 4.549 3.960 -0.000 0.000 0.294 40 G C -1.147 173.752 174.900 -0.001 0.000 1.369 40 G CA -0.550 44.553 45.100 0.006 0.000 0.912 40 G HN 0.848 nan 8.290 nan 0.000 0.479 41 C N 0.213 119.521 119.300 0.012 0.000 3.288 41 C HA 0.801 5.261 4.460 -0.000 0.000 0.318 41 C C -0.537 174.472 174.990 0.031 0.000 1.356 41 C CA -1.452 57.571 59.018 0.008 0.000 1.359 41 C CB 1.372 29.119 27.740 0.012 0.000 1.688 41 C HN 0.948 nan 8.230 nan 0.000 0.467 42 N N 0.795 119.505 118.700 0.016 0.000 2.530 42 N HA 0.541 5.281 4.740 -0.000 0.000 0.273 42 N C -1.044 174.519 175.510 0.089 0.000 1.173 42 N CA -0.299 52.773 53.050 0.037 0.000 0.967 42 N CB 0.743 39.207 38.487 -0.038 0.000 1.109 42 N HN 0.869 nan 8.380 nan 0.000 0.453 43 I N 0.631 121.285 120.570 0.140 0.000 2.476 43 I HA 0.185 4.355 4.170 -0.000 0.000 0.281 43 I C 0.141 176.410 176.117 0.253 0.000 1.040 43 I CA -0.559 60.888 61.300 0.244 0.000 1.094 43 I CB 1.360 39.480 38.000 0.201 0.000 1.219 43 I HN 0.418 nan 8.210 nan 0.000 0.450 44 E N 4.821 125.184 120.200 0.271 0.000 2.322 44 E HA 0.371 4.721 4.350 -0.000 0.000 0.257 44 E C -0.504 176.292 176.600 0.328 0.000 1.155 44 E CA -0.704 55.811 56.400 0.192 0.000 0.936 44 E CB 1.316 31.085 29.700 0.116 0.000 1.130 44 E HN 0.447 nan 8.360 nan 0.000 0.465 45 N N -0.840 117.927 118.700 0.113 0.000 2.331 45 N HA 0.174 4.914 4.740 -0.000 0.000 0.280 45 N C -0.261 175.039 175.510 -0.350 0.000 1.155 45 N CA -0.061 53.033 53.050 0.074 0.000 0.822 45 N CB 1.846 40.379 38.487 0.077 0.000 1.619 45 N HN 0.445 nan 8.380 nan 0.000 0.476 46 A N 2.077 124.716 122.820 -0.302 0.000 1.978 46 A HA 0.049 4.369 4.320 -0.000 0.000 0.220 46 A C 0.994 178.496 177.584 -0.137 0.000 1.170 46 A CA 1.760 53.545 52.037 -0.419 0.000 0.636 46 A CB -0.459 18.527 19.000 -0.023 0.000 0.810 46 A HN 0.672 nan 8.150 nan 0.000 0.448 47 A N -0.932 121.868 122.820 -0.033 0.000 2.621 47 A HA 0.546 4.865 4.320 -0.000 0.000 0.329 47 A C 0.541 178.196 177.584 0.117 0.000 1.458 47 A CA -0.642 51.411 52.037 0.027 0.000 1.052 47 A CB -0.667 18.343 19.000 0.016 0.000 1.142 47 A HN 0.504 nan 8.150 nan 0.000 0.523 48 Y N 1.728 121.943 120.300 -0.141 0.000 2.181 48 Y HA -0.400 4.150 4.550 -0.000 0.000 0.279 48 Y C 2.812 178.697 175.900 -0.024 0.000 1.228 48 Y CA 1.595 59.639 58.100 -0.093 0.000 1.164 48 Y CB -0.123 38.293 38.460 -0.073 0.000 0.959 48 Y HN 0.796 nan 8.280 nan 0.000 0.521 49 S N -0.826 114.958 115.700 0.140 0.000 2.507 49 S HA -0.168 4.302 4.470 -0.000 0.000 0.235 49 S C 1.411 176.051 174.600 0.068 0.000 0.988 49 S CA 1.036 59.288 58.200 0.087 0.000 0.944 49 S CB -0.260 62.974 63.200 0.056 0.000 0.762 49 S HN 0.314 nan 8.310 nan 0.000 0.526 50 M N 1.304 120.944 119.600 0.066 0.000 2.561 50 M HA 0.327 4.807 4.480 -0.000 0.000 0.238 50 M C 0.245 176.595 176.300 0.085 0.000 1.131 50 M CA -1.213 54.125 55.300 0.064 0.000 1.046 50 M CB -0.802 31.832 32.600 0.057 0.000 1.532 50 M HN 0.282 nan 8.290 nan 0.000 0.497 51 C N 1.963 121.316 119.300 0.089 0.000 2.590 51 C HA 0.081 4.541 4.460 -0.000 0.000 0.411 51 C C 0.923 176.040 174.990 0.211 0.000 1.420 51 C CA -0.715 58.378 59.018 0.125 0.000 1.643 51 C CB -1.650 26.137 27.740 0.079 0.000 2.528 51 C HN 0.395 nan 8.230 nan 0.000 0.606 52 N N 1.336 120.170 118.700 0.224 0.000 2.399 52 N HA 0.332 5.072 4.740 -0.000 0.000 0.295 52 N C -0.422 175.284 175.510 0.326 0.000 1.048 52 N CA -0.323 52.879 53.050 0.253 0.000 0.886 52 N CB 0.675 39.282 38.487 0.201 0.000 1.185 52 N HN 0.727 nan 8.380 nan 0.000 0.487 53 H N 0.951 120.041 119.070 0.033 0.000 2.488 53 H HA 0.318 4.874 4.556 -0.000 0.000 0.347 53 H C 0.781 176.091 175.328 -0.030 0.000 1.174 53 H CA -0.611 55.441 56.048 0.006 0.000 1.307 53 H CB 1.558 31.318 29.762 -0.003 0.000 1.517 53 H HN 0.714 nan 8.280 nan 0.000 0.554 54 A N 2.553 125.421 122.820 0.081 0.000 1.873 54 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 54 A C 2.030 179.592 177.584 -0.038 0.000 1.193 54 A CA 2.061 54.104 52.037 0.010 0.000 0.629 54 A CB -0.539 18.453 19.000 -0.013 0.000 0.826 54 A HN 0.822 nan 8.150 nan 0.000 0.447 55 E N -0.082 120.096 120.200 -0.037 0.000 2.085 55 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 55 E C 2.228 178.688 176.600 -0.235 0.000 0.994 55 E CA 1.764 58.100 56.400 -0.107 0.000 0.801 55 E CB -0.276 29.379 29.700 -0.075 0.000 0.743 55 E HN 0.780 nan 8.360 nan 0.000 0.453 56 Q N -0.239 119.393 119.800 -0.281 0.000 2.123 56 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 56 Q C 2.169 177.751 176.000 -0.696 0.000 0.966 56 Q CA 1.572 56.969 55.803 -0.675 0.000 0.845 56 Q CB -0.040 28.353 28.738 -0.576 0.000 0.907 56 Q HN 0.274 nan 8.270 nan 0.000 0.439 57 T N 1.135 115.549 114.554 -0.234 0.000 2.684 57 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 57 T C 1.949 176.602 174.700 -0.077 0.000 1.036 57 T CA 1.378 63.448 62.100 -0.050 0.000 1.148 57 T CB -0.364 68.520 68.868 0.027 0.000 0.863 57 T HN 0.402 nan 8.240 nan 0.000 0.436 58 A N 1.090 123.840 122.820 -0.116 0.000 1.883 58 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 58 A C 2.346 179.807 177.584 -0.205 0.000 1.186 58 A CA 1.340 53.319 52.037 -0.097 0.000 0.624 58 A CB -0.929 18.014 19.000 -0.096 0.000 0.822 58 A HN 0.467 nan 8.150 nan 0.000 0.444 59 L N -1.781 119.244 121.223 -0.331 0.000 2.046 59 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 59 L C 2.541 179.321 176.870 -0.149 0.000 1.077 59 L CA 1.379 55.989 54.840 -0.383 0.000 0.747 59 L CB -0.490 41.309 42.059 -0.432 0.000 0.896 59 L HN 0.489 nan 8.230 nan 0.000 0.432 60 F N -0.092 119.798 119.950 -0.100 0.000 2.186 60 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 60 F C 2.519 178.262 175.800 -0.095 0.000 1.090 60 F CA 0.561 58.520 58.000 -0.067 0.000 1.307 60 F CB -0.132 38.848 39.000 -0.034 0.000 1.019 60 F HN -0.021 nan 8.300 nan 0.000 0.489 61 K N 0.628 121.066 120.400 0.063 0.000 2.026 61 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 61 K C 2.331 178.759 176.600 -0.288 0.000 1.048 61 K CA 1.154 57.428 56.287 -0.021 0.000 0.929 61 K CB -0.413 32.122 32.500 0.058 0.000 0.713 61 K HN 0.177 nan 8.250 nan 0.000 0.439 62 A N 1.110 123.573 122.820 -0.595 0.000 1.845 62 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 62 A C 2.405 179.808 177.584 -0.301 0.000 1.195 62 A CA 1.672 53.103 52.037 -1.010 0.000 0.616 62 A CB -0.883 17.706 19.000 -0.685 0.000 0.832 62 A HN 0.074 nan 8.150 nan 0.000 0.443 63 V N 1.180 121.075 119.914 -0.032 0.000 2.332 63 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 63 V C 2.858 178.964 176.094 0.019 0.000 1.055 63 V CA 2.384 64.727 62.300 0.071 0.000 1.038 63 V CB -0.992 30.924 31.823 0.154 0.000 0.651 63 V HN 0.820 nan 8.190 nan 0.000 0.450 64 S N -0.733 114.970 115.700 0.005 0.000 2.547 64 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 64 S C 1.465 176.071 174.600 0.009 0.000 0.980 64 S CA 0.873 59.076 58.200 0.005 0.000 0.941 64 S CB -0.200 63.006 63.200 0.011 0.000 0.763 64 S HN 0.632 nan 8.310 nan 0.000 0.532 65 E N 0.398 120.594 120.200 -0.007 0.000 2.498 65 E HA 0.262 4.612 4.350 -0.000 0.000 0.203 65 E C 1.331 177.961 176.600 0.050 0.000 1.013 65 E CA 0.534 56.959 56.400 0.043 0.000 0.927 65 E CB 0.497 30.259 29.700 0.104 0.000 1.012 65 E HN 0.659 nan 8.360 nan 0.000 0.482 66 G N 1.667 110.483 108.800 0.025 0.000 2.176 66 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.232 66 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.232 66 G C -0.188 174.726 174.900 0.024 0.000 0.986 66 G CA -0.084 45.032 45.100 0.026 0.000 0.643 66 G HN 0.143 nan 8.290 nan 0.000 0.522 67 D N 0.847 121.271 120.400 0.040 0.000 2.280 67 D HA 0.556 5.196 4.640 -0.000 0.000 0.243 67 D C 1.378 177.660 176.300 -0.029 0.000 1.129 67 D CA 0.784 54.814 54.000 0.051 0.000 0.848 67 D CB 1.405 42.332 40.800 0.213 0.000 1.107 67 D HN 0.364 nan 8.370 nan 0.000 0.471 68 T N -1.466 112.912 114.554 -0.292 0.000 3.087 68 T HA 0.106 4.456 4.350 -0.000 0.000 0.283 68 T C 0.162 174.228 174.700 -1.055 0.000 0.956 68 T CA -0.442 61.328 62.100 -0.550 0.000 0.894 68 T CB 0.538 69.280 68.868 -0.210 0.000 1.160 68 T HN 0.071 nan 8.240 nan 0.000 0.532 69 E N 1.554 121.186 120.200 -0.947 0.000 2.129 69 E HA 0.584 4.934 4.350 -0.000 0.000 0.268 69 E C -1.217 174.988 176.600 -0.659 0.000 0.900 69 E CA -0.558 55.438 56.400 -0.673 0.000 0.755 69 E CB 1.307 30.841 29.700 -0.277 0.000 1.117 69 E HN 0.484 nan 8.360 nan 0.000 0.410 70 F N 0.522 120.488 119.950 0.026 0.000 2.598 70 F HA 0.293 4.820 4.527 -0.000 0.000 0.327 70 F C 1.628 177.443 175.800 0.026 0.000 1.057 70 F CA -0.737 57.283 58.000 0.033 0.000 0.957 70 F CB 1.486 40.503 39.000 0.029 0.000 1.278 70 F HN 0.247 nan 8.300 nan 0.000 0.484 71 Q N 0.540 120.480 119.800 0.235 0.000 2.342 71 Q HA 0.386 4.726 4.340 -0.000 0.000 0.261 71 Q C -0.188 175.874 176.000 0.103 0.000 0.841 71 Q CA 0.002 55.882 55.803 0.129 0.000 0.969 71 Q CB 2.088 30.879 28.738 0.088 0.000 1.136 71 Q HN 0.720 nan 8.270 nan 0.000 0.528 72 M N 1.232 120.893 119.600 0.103 0.000 2.465 72 M HA 0.504 4.984 4.480 -0.000 0.000 0.284 72 M C -2.454 173.861 176.300 0.025 0.000 1.212 72 M CA -1.128 54.205 55.300 0.055 0.000 0.910 72 M CB 2.963 35.588 32.600 0.041 0.000 1.725 72 M HN 0.195 nan 8.290 nan 0.000 0.477 73 L N 3.600 124.823 121.223 -0.000 0.000 2.409 73 L HA 0.956 5.296 4.340 -0.000 0.000 0.272 73 L C -1.601 175.256 176.870 -0.022 0.000 0.980 73 L CA -0.014 54.806 54.840 -0.034 0.000 0.826 73 L CB 1.926 43.946 42.059 -0.065 0.000 1.268 73 L HN 0.764 nan 8.230 nan 0.000 0.407 74 A N 4.652 127.457 122.820 -0.025 0.000 2.330 74 A HA 0.884 5.204 4.320 -0.000 0.000 0.327 74 A C -1.366 176.203 177.584 -0.025 0.000 1.155 74 A CA -0.533 51.493 52.037 -0.019 0.000 0.803 74 A CB 1.574 20.566 19.000 -0.015 0.000 1.208 74 A HN 0.604 nan 8.150 nan 0.000 0.477 75 V N 0.637 120.539 119.914 -0.020 0.000 2.638 75 V HA 0.828 4.948 4.120 -0.000 0.000 0.306 75 V C 0.080 176.160 176.094 -0.023 0.000 1.052 75 V CA -0.250 62.037 62.300 -0.022 0.000 0.885 75 V CB 1.433 33.249 31.823 -0.011 0.000 0.999 75 V HN 1.457 nan 8.190 nan 0.000 0.424 76 A N 3.044 125.840 122.820 -0.040 0.000 2.449 76 A HA 1.064 5.384 4.320 -0.000 0.000 0.302 76 A C -0.513 177.011 177.584 -0.100 0.000 1.048 76 A CA -0.046 51.959 52.037 -0.053 0.000 0.708 76 A CB 2.042 21.011 19.000 -0.052 0.000 1.274 76 A HN 1.881 nan 8.150 nan 0.000 0.410 77 A N 0.622 123.375 122.820 -0.112 0.000 2.602 77 A HA 0.684 5.004 4.320 -0.000 0.000 0.290 77 A C -1.279 176.206 177.584 -0.165 0.000 1.114 77 A CA -0.393 51.498 52.037 -0.243 0.000 0.683 77 A CB 1.214 20.048 19.000 -0.277 0.000 1.281 77 A HN 0.736 nan 8.150 nan 0.000 0.416 78 D N 1.675 121.934 120.400 -0.234 0.000 2.713 78 D HA 0.373 5.012 4.640 -0.000 0.000 0.229 78 D C 0.358 176.690 176.300 0.053 0.000 1.136 78 D CA 0.609 54.561 54.000 -0.081 0.000 1.010 78 D CB -0.323 40.420 40.800 -0.094 0.000 1.084 78 D HN 0.619 nan 8.370 nan 0.000 0.495 79 T N -1.329 113.272 114.554 0.077 0.000 2.940 79 T HA 0.449 4.799 4.350 -0.000 0.000 0.288 79 T C -1.692 173.043 174.700 0.057 0.000 1.033 79 T CA -1.817 60.351 62.100 0.115 0.000 1.033 79 T CB 1.718 70.673 68.868 0.145 0.000 1.079 79 T HN -0.203 nan 8.240 nan 0.000 0.496 80 P HA 0.101 nan 4.420 nan 0.000 0.216 80 P C 0.809 178.123 177.300 0.023 0.000 1.150 80 P CA 1.019 64.136 63.100 0.029 0.000 0.837 80 P CB -0.164 31.550 31.700 0.025 0.000 0.786 81 G N -1.665 107.151 108.800 0.028 0.000 2.932 81 G HA2 0.511 4.471 3.960 -0.000 0.000 0.283 81 G HA3 0.511 4.471 3.960 -0.000 0.000 0.283 81 G C -2.969 171.947 174.900 0.026 0.000 1.336 81 G CA -1.844 43.269 45.100 0.022 0.000 1.056 81 G HN -0.195 nan 8.290 nan 0.000 0.522 82 P HA 0.105 nan 4.420 nan 0.000 0.265 82 P C 0.265 177.585 177.300 0.034 0.000 1.187 82 P CA -0.215 62.898 63.100 0.021 0.000 0.766 82 P CB 0.897 32.606 31.700 0.015 0.000 0.820 83 V N 3.424 123.362 119.914 0.040 0.000 2.740 83 V HA 0.111 4.231 4.120 -0.000 0.000 0.303 83 V C 0.294 176.422 176.094 0.055 0.000 1.054 83 V CA 0.474 62.815 62.300 0.068 0.000 1.106 83 V CB 0.886 32.755 31.823 0.076 0.000 0.957 83 V HN 0.560 nan 8.190 nan 0.000 0.486 84 S N 7.341 123.079 115.700 0.063 0.000 2.429 84 S HA 0.604 5.074 4.470 -0.000 0.000 0.302 84 S C -2.379 172.254 174.600 0.055 0.000 1.115 84 S CA -1.306 56.922 58.200 0.046 0.000 1.095 84 S CB 1.116 64.336 63.200 0.034 0.000 0.987 84 S HN 0.794 nan 8.310 nan 0.000 0.474 85 P HA 0.162 nan 4.420 nan 0.000 0.268 85 P C -0.025 177.311 177.300 0.059 0.000 1.205 85 P CA -0.518 62.616 63.100 0.056 0.000 0.771 85 P CB 0.074 31.794 31.700 0.033 0.000 0.858 86 C N 0.886 120.240 119.300 0.091 0.000 2.563 86 C HA 0.499 4.959 4.460 -0.000 0.000 0.358 86 C C 2.226 177.241 174.990 0.041 0.000 1.336 86 C CA 0.357 59.422 59.018 0.078 0.000 2.454 86 C CB -0.201 27.624 27.740 0.142 0.000 2.448 86 C HN 0.762 nan 8.230 nan 0.000 0.670 87 G N 0.619 109.434 108.800 0.026 0.000 2.442 87 G HA2 0.002 3.962 3.960 -0.000 0.000 0.219 87 G HA3 0.002 3.962 3.960 -0.000 0.000 0.219 87 G C 1.674 176.571 174.900 -0.005 0.000 1.141 87 G CA 1.226 46.332 45.100 0.010 0.000 0.763 87 G HN 1.380 nan 8.290 nan 0.000 0.554 88 A N -0.183 122.621 122.820 -0.027 0.000 1.902 88 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 88 A C 2.570 180.116 177.584 -0.064 0.000 1.181 88 A CA 1.742 53.743 52.037 -0.060 0.000 0.623 88 A CB -0.953 17.971 19.000 -0.125 0.000 0.818 88 A HN 0.415 nan 8.150 nan 0.000 0.443 89 C N -0.951 118.310 119.300 -0.064 0.000 2.440 89 C HA -0.035 4.425 4.460 -0.000 0.000 0.278 89 C C 2.867 177.839 174.990 -0.031 0.000 1.295 89 C CA 0.936 59.920 59.018 -0.057 0.000 1.738 89 C CB -1.266 26.469 27.740 -0.009 0.000 1.987 89 C HN 0.600 nan 8.230 nan 0.000 0.492 90 R N 0.324 120.820 120.500 -0.006 0.000 2.096 90 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 90 R C 2.197 178.505 176.300 0.014 0.000 1.127 90 R CA 1.457 57.561 56.100 0.006 0.000 0.968 90 R CB -0.388 29.921 30.300 0.016 0.000 0.861 90 R HN 0.477 nan 8.270 nan 0.000 0.440 91 Q N 0.831 120.641 119.800 0.017 0.000 2.079 91 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 91 Q C 1.954 177.981 176.000 0.045 0.000 0.974 91 Q CA 1.495 57.322 55.803 0.041 0.000 0.840 91 Q CB -0.047 28.713 28.738 0.038 0.000 0.898 91 Q HN 0.124 nan 8.270 nan 0.000 0.430 92 V N 0.304 120.229 119.914 0.019 0.000 2.427 92 V HA -0.203 3.916 4.120 -0.000 0.000 0.248 92 V C 2.171 178.272 176.094 0.012 0.000 1.051 92 V CA 1.532 63.847 62.300 0.025 0.000 1.048 92 V CB -0.470 31.333 31.823 -0.033 0.000 0.666 92 V HN 0.374 nan 8.190 nan 0.000 0.456 93 I N 1.013 121.576 120.570 -0.012 0.000 2.226 93 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 93 I C 2.675 178.815 176.117 0.038 0.000 1.100 93 I CA 1.812 63.109 61.300 -0.004 0.000 1.374 93 I CB -0.451 37.540 38.000 -0.015 0.000 1.057 93 I HN 0.481 nan 8.210 nan 0.000 0.413 94 S N 0.200 115.925 115.700 0.042 0.000 2.423 94 S HA -0.234 4.236 4.470 -0.000 0.000 0.231 94 S C 1.842 176.478 174.600 0.060 0.000 1.014 94 S CA 1.467 59.697 58.200 0.051 0.000 0.965 94 S CB -0.277 62.955 63.200 0.052 0.000 0.785 94 S HN 0.562 nan 8.310 nan 0.000 0.495 95 E N 1.147 121.390 120.200 0.071 0.000 2.086 95 E HA 0.135 4.485 4.350 -0.000 0.000 0.190 95 E C 1.815 178.470 176.600 0.093 0.000 0.975 95 E CA 0.743 57.190 56.400 0.079 0.000 0.813 95 E CB -0.253 29.504 29.700 0.094 0.000 0.768 95 E HN 0.597 nan 8.360 nan 0.000 0.457 96 L N 0.088 121.382 121.223 0.118 0.000 2.529 96 L HA 0.254 4.594 4.340 -0.000 0.000 0.223 96 L C 0.140 177.161 176.870 0.251 0.000 1.113 96 L CA -0.386 54.565 54.840 0.184 0.000 0.861 96 L CB 0.538 42.726 42.059 0.214 0.000 1.012 96 L HN 0.178 nan 8.230 nan 0.000 0.461 97 C N 0.046 119.457 119.300 0.186 0.000 2.435 97 C HA 0.472 4.932 4.460 -0.000 0.000 0.333 97 C C 1.012 176.068 174.990 0.110 0.000 1.202 97 C CA -1.010 58.132 59.018 0.208 0.000 1.830 97 C CB 1.464 29.306 27.740 0.170 0.000 2.326 97 C HN 0.362 nan 8.230 nan 0.000 0.507 98 T N 0.854 115.461 114.554 0.088 0.000 2.860 98 T HA 0.145 4.495 4.350 -0.000 0.000 0.299 98 T C 0.946 175.674 174.700 0.047 0.000 1.045 98 T CA -0.406 61.721 62.100 0.046 0.000 1.071 98 T CB 0.561 69.443 68.868 0.024 0.000 0.985 98 T HN 0.580 nan 8.240 nan 0.000 0.537 99 K N 1.200 121.619 120.400 0.032 0.000 2.519 99 K HA -0.094 4.226 4.320 -0.000 0.000 0.196 99 K C 1.559 178.176 176.600 0.029 0.000 1.041 99 K CA 0.965 57.269 56.287 0.028 0.000 0.954 99 K CB -0.317 32.194 32.500 0.019 0.000 0.774 99 K HN 0.845 nan 8.250 nan 0.000 0.480 100 D N -0.330 120.089 120.400 0.031 0.000 2.366 100 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 100 D C 0.558 176.882 176.300 0.039 0.000 1.022 100 D CA -0.153 53.865 54.000 0.029 0.000 0.868 100 D CB -0.169 40.645 40.800 0.024 0.000 0.953 100 D HN -0.242 nan 8.370 nan 0.000 0.514 101 V N 1.950 121.896 119.914 0.054 0.000 2.720 101 V HA -0.086 4.034 4.120 -0.000 0.000 0.307 101 V C 0.967 177.089 176.094 0.047 0.000 1.071 101 V CA 0.206 62.546 62.300 0.067 0.000 1.199 101 V CB 0.458 32.341 31.823 0.099 0.000 0.900 101 V HN 0.109 nan 8.190 nan 0.000 0.494 102 I N 5.117 125.713 120.570 0.042 0.000 2.342 102 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 102 I C -0.154 175.976 176.117 0.022 0.000 1.010 102 I CA -0.231 61.087 61.300 0.029 0.000 1.308 102 I CB 1.409 39.424 38.000 0.026 0.000 1.400 102 I HN 0.286 nan 8.210 nan 0.000 0.488 103 V N 7.792 127.716 119.914 0.016 0.000 2.333 103 V HA 0.229 4.349 4.120 -0.000 0.000 0.274 103 V C 0.075 176.173 176.094 0.007 0.000 1.028 103 V CA -0.616 61.688 62.300 0.008 0.000 0.851 103 V CB 1.485 33.313 31.823 0.007 0.000 1.000 103 V HN 0.379 nan 8.190 nan 0.000 0.456 104 V N 7.234 127.150 119.914 0.003 0.000 2.333 104 V HA 0.420 4.540 4.120 -0.000 0.000 0.274 104 V C -0.011 176.083 176.094 -0.000 0.000 1.028 104 V CA -0.342 61.959 62.300 0.002 0.000 0.851 104 V CB 1.193 33.017 31.823 0.001 0.000 1.000 104 V HN 0.617 nan 8.190 nan 0.000 0.456 105 L N 4.749 125.974 121.223 0.003 0.000 2.309 105 L HA 0.795 5.135 4.340 -0.000 0.000 0.282 105 L C 0.188 177.060 176.870 0.003 0.000 1.036 105 L CA 0.084 54.926 54.840 0.005 0.000 0.806 105 L CB 1.856 43.922 42.059 0.011 0.000 1.220 105 L HN 0.695 nan 8.230 nan 0.000 0.429 106 T N 0.830 115.384 114.554 0.000 0.000 2.671 106 T HA 0.507 4.857 4.350 -0.000 0.000 0.300 106 T C -1.267 173.430 174.700 -0.006 0.000 1.238 106 T CA -0.538 61.560 62.100 -0.003 0.000 1.020 106 T CB 1.825 70.688 68.868 -0.008 0.000 1.503 106 T HN 0.847 nan 8.240 nan 0.000 0.497 107 N N -0.058 118.637 118.700 -0.009 0.000 3.512 107 N HA 0.418 5.158 4.740 -0.000 0.000 0.360 107 N C -0.043 175.452 175.510 -0.026 0.000 1.593 107 N CA -0.775 52.265 53.050 -0.016 0.000 0.672 107 N CB -0.123 38.364 38.487 -0.001 0.000 2.105 107 N HN 0.484 nan 8.380 nan 0.000 0.645 108 L N -0.633 120.574 121.223 -0.028 0.000 2.685 108 L HA 0.342 4.682 4.340 -0.000 0.000 0.233 108 L C 0.320 177.179 176.870 -0.019 0.000 1.173 108 L CA 0.330 55.152 54.840 -0.030 0.000 0.961 108 L CB -0.337 41.699 42.059 -0.039 0.000 1.217 108 L HN 0.465 nan 8.230 nan 0.000 0.478 109 Q N -0.370 119.423 119.800 -0.013 0.000 2.063 109 Q HA 0.235 4.575 4.340 -0.000 0.000 0.245 109 Q C 1.056 177.052 176.000 -0.006 0.000 0.828 109 Q CA 0.321 56.119 55.803 -0.008 0.000 1.089 109 Q CB 1.551 30.286 28.738 -0.005 0.000 1.232 109 Q HN 0.448 nan 8.270 nan 0.000 0.445 110 G N 0.971 109.767 108.800 -0.007 0.000 2.179 110 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 110 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 110 G C 0.127 175.025 174.900 -0.003 0.000 0.977 110 G CA -0.030 45.066 45.100 -0.005 0.000 0.641 110 G HN 0.286 nan 8.290 nan 0.000 0.533 111 Q N 0.020 119.819 119.800 -0.001 0.000 2.296 111 Q HA 0.697 5.037 4.340 -0.000 0.000 0.262 111 Q C 0.448 176.449 176.000 0.002 0.000 0.981 111 Q CA 0.532 56.336 55.803 0.002 0.000 0.905 111 Q CB 0.886 29.627 28.738 0.005 0.000 1.186 111 Q HN 0.538 nan 8.270 nan 0.000 0.399 112 I N 2.104 122.676 120.570 0.003 0.000 2.498 112 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 112 I C -0.498 175.622 176.117 0.005 0.000 1.032 112 I CA -0.843 60.458 61.300 0.003 0.000 1.073 112 I CB 2.029 40.030 38.000 0.002 0.000 1.251 112 I HN 0.352 nan 8.210 nan 0.000 0.426 113 K N 5.587 125.991 120.400 0.006 0.000 2.443 113 K HA 0.491 4.811 4.320 -0.000 0.000 0.252 113 K C -1.358 175.247 176.600 0.008 0.000 0.933 113 K CA -0.522 55.769 56.287 0.008 0.000 0.792 113 K CB 2.376 34.882 32.500 0.010 0.000 1.185 113 K HN 0.662 nan 8.250 nan 0.000 0.425 114 E N 5.017 125.222 120.200 0.008 0.000 2.227 114 E HA 0.526 4.876 4.350 -0.000 0.000 0.268 114 E C -1.023 175.584 176.600 0.011 0.000 0.907 114 E CA -0.755 55.651 56.400 0.009 0.000 0.786 114 E CB 1.300 31.005 29.700 0.009 0.000 1.191 114 E HN 0.641 nan 8.360 nan 0.000 0.411 115 M N 0.087 119.694 119.600 0.012 0.000 2.833 115 M HA 0.385 4.865 4.480 -0.000 0.000 0.270 115 M C -0.947 175.362 176.300 0.015 0.000 1.209 115 M CA -0.977 54.331 55.300 0.013 0.000 0.826 115 M CB 1.560 34.168 32.600 0.013 0.000 1.657 115 M HN 0.436 nan 8.290 nan 0.000 0.492 116 T N -1.076 113.488 114.554 0.016 0.000 2.902 116 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 116 T C 1.000 175.712 174.700 0.020 0.000 0.992 116 T CA -0.716 61.395 62.100 0.019 0.000 1.015 116 T CB 1.601 70.480 68.868 0.018 0.000 1.044 116 T HN 0.501 nan 8.240 nan 0.000 0.520 117 V N 0.938 120.867 119.914 0.024 0.000 2.332 117 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 117 V C 2.857 178.965 176.094 0.024 0.000 1.055 117 V CA 2.353 64.668 62.300 0.026 0.000 1.038 117 V CB -1.116 30.726 31.823 0.032 0.000 0.651 117 V HN 1.028 nan 8.190 nan 0.000 0.450 118 E N 1.388 121.601 120.200 0.023 0.000 2.058 118 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 118 E C 2.184 178.796 176.600 0.020 0.000 0.997 118 E CA 2.062 58.474 56.400 0.021 0.000 0.801 118 E CB -0.338 29.373 29.700 0.018 0.000 0.746 118 E HN 0.833 nan 8.360 nan 0.000 0.450 119 E N -0.265 119.945 120.200 0.018 0.000 2.358 119 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 119 E C 2.062 178.672 176.600 0.018 0.000 1.010 119 E CA 0.540 56.950 56.400 0.017 0.000 0.856 119 E CB -0.250 29.459 29.700 0.015 0.000 0.795 119 E HN 0.257 nan 8.360 nan 0.000 0.504 120 L N 0.581 121.816 121.223 0.019 0.000 2.072 120 L HA 0.107 4.447 4.340 -0.000 0.000 0.205 120 L C 0.568 177.451 176.870 0.021 0.000 1.079 120 L CA 1.265 56.116 54.840 0.019 0.000 0.752 120 L CB 0.179 42.249 42.059 0.018 0.000 0.906 120 L HN 0.264 nan 8.230 nan 0.000 0.436 121 L N 0.666 121.904 121.223 0.025 0.000 2.529 121 L HA 0.502 4.842 4.340 -0.000 0.000 0.258 121 L C -2.525 174.364 176.870 0.032 0.000 1.032 121 L CA -1.901 52.957 54.840 0.030 0.000 0.899 121 L CB 0.834 42.914 42.059 0.035 0.000 1.174 121 L HN -0.128 nan 8.230 nan 0.000 0.458 122 P HA 0.173 nan 4.420 nan 0.000 0.258 122 P C 0.695 178.015 177.300 0.034 0.000 1.172 122 P CA 0.795 63.911 63.100 0.027 0.000 0.762 122 P CB 0.450 32.164 31.700 0.024 0.000 0.764 123 G N 3.282 112.099 108.800 0.029 0.000 2.421 123 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.300 123 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.300 123 G C 0.548 175.477 174.900 0.049 0.000 0.974 123 G CA -0.022 45.097 45.100 0.031 0.000 1.062 123 G HN 0.820 nan 8.290 nan 0.000 0.514 124 A N -0.123 122.729 122.820 0.054 0.000 2.555 124 A HA 0.453 4.773 4.320 -0.000 0.000 0.233 124 A C 0.503 178.155 177.584 0.113 0.000 1.060 124 A CA 0.116 52.206 52.037 0.088 0.000 0.759 124 A CB 0.249 19.294 19.000 0.075 0.000 0.995 124 A HN 1.462 nan 8.150 nan 0.000 0.506 125 F N 2.714 122.669 119.950 0.010 0.000 2.518 125 F HA 0.410 4.937 4.527 -0.000 0.000 0.359 125 F C 0.864 176.671 175.800 0.012 0.000 1.118 125 F CA 1.217 59.222 58.000 0.009 0.000 1.287 125 F CB 0.591 39.596 39.000 0.009 0.000 1.132 125 F HN 0.761 nan 8.300 nan 0.000 0.587 126 S N 1.752 117.127 115.700 -0.541 0.000 2.705 126 S HA 0.319 4.789 4.470 -0.000 0.000 0.280 126 S C 0.427 174.775 174.600 -0.419 0.000 1.174 126 S CA -0.208 57.809 58.200 -0.306 0.000 0.823 126 S CB 0.985 64.094 63.200 -0.152 0.000 1.162 126 S HN 0.741 nan 8.310 nan 0.000 0.487 127 S N 0.008 115.599 115.700 -0.182 0.000 2.442 127 S HA -0.107 4.363 4.470 -0.000 0.000 0.236 127 S C 1.217 175.726 174.600 -0.151 0.000 1.007 127 S CA 1.352 59.473 58.200 -0.131 0.000 0.965 127 S CB -0.745 62.425 63.200 -0.050 0.000 0.773 127 S HN 0.694 nan 8.310 nan 0.000 0.504 128 E N 1.990 122.092 120.200 -0.164 0.000 2.110 128 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 128 E C 1.340 177.844 176.600 -0.159 0.000 0.988 128 E CA 1.307 57.628 56.400 -0.131 0.000 0.804 128 E CB -0.341 29.292 29.700 -0.112 0.000 0.745 128 E HN 0.591 nan 8.360 nan 0.000 0.458 129 D N -0.179 120.055 120.400 -0.277 0.000 2.371 129 D HA -0.043 4.597 4.640 -0.000 0.000 0.221 129 D C 0.609 176.812 176.300 -0.161 0.000 0.986 129 D CA 0.429 54.267 54.000 -0.270 0.000 0.899 129 D CB 0.079 40.571 40.800 -0.514 0.000 0.902 129 D HN 0.205 nan 8.370 nan 0.000 0.530 130 L N 0.000 121.144 121.223 -0.132 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 130 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502