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 2hf9_1_A DATA FIRST_RESID 11 DATA SEQUENCE KDILKANKRL ADKNRKLLNK HGVVAFDFMG AIGSGKTLLI EKLIDNLKDK DATA SEQUENCE YKIACIAGDV IAKFDAERME KHGAKVVPLN TGKEcHLDAH LVGHALEDLN DATA SEQUENCE LDEIDLLFIE NVGNLIcPAD FDLGTHKRIV VISTTEGDDT IEKHPGIMKT DATA SEQUENCE ADLIVINKID LADAVGADIK KMENDAKRIN PDAEVVLLSL KTMEGFDKVL DATA SEQUENCE EFIEKSVKEV K 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.603 176.600 0.005 0.000 0.988 11 K CA 0.000 56.296 56.287 0.015 0.000 0.838 11 K CB 0.000 32.518 32.500 0.029 0.000 1.064 12 D N 2.571 122.977 120.400 0.009 0.000 2.342 12 D HA 0.163 4.790 4.640 -0.020 0.000 0.221 12 D C 1.398 177.702 176.300 0.008 0.000 1.101 12 D CA -0.235 53.766 54.000 0.001 0.000 0.837 12 D CB 0.237 41.038 40.800 0.002 0.000 0.938 12 D HN 0.449 nan 8.370 nan 0.000 0.508 13 I N 0.354 120.941 120.570 0.028 0.000 2.151 13 I HA -0.249 3.909 4.170 -0.020 0.000 0.243 13 I C 2.120 178.253 176.117 0.027 0.000 1.080 13 I CA 1.201 62.547 61.300 0.076 0.000 1.339 13 I CB -0.701 37.397 38.000 0.163 0.000 1.039 13 I HN 0.185 nan 8.210 nan 0.000 0.409 14 L N -0.025 121.145 121.223 -0.088 0.000 2.217 14 L HA -0.152 4.176 4.340 -0.020 0.000 0.211 14 L C 2.426 179.233 176.870 -0.105 0.000 1.107 14 L CA 0.934 55.655 54.840 -0.198 0.000 0.783 14 L CB -0.475 41.419 42.059 -0.277 0.000 0.919 14 L HN 0.155 nan 8.230 nan 0.000 0.442 15 K N 0.539 120.903 120.400 -0.059 0.000 2.062 15 K HA -0.016 4.292 4.320 -0.020 0.000 0.205 15 K C 2.238 178.827 176.600 -0.018 0.000 1.051 15 K CA 1.257 57.521 56.287 -0.039 0.000 0.941 15 K CB -0.357 32.126 32.500 -0.029 0.000 0.719 15 K HN 0.199 nan 8.250 nan 0.000 0.440 16 A N 1.107 123.926 122.820 -0.002 0.000 1.930 16 A HA -0.199 4.109 4.320 -0.020 0.000 0.217 16 A C 2.042 179.646 177.584 0.033 0.000 1.175 16 A CA 1.908 53.952 52.037 0.012 0.000 0.627 16 A CB -0.738 18.272 19.000 0.015 0.000 0.815 16 A HN 0.379 nan 8.150 nan 0.000 0.443 17 N N -0.224 118.510 118.700 0.056 0.000 2.120 17 N HA -0.219 4.509 4.740 -0.020 0.000 0.188 17 N C 1.730 177.269 175.510 0.048 0.000 1.024 17 N CA 1.930 55.039 53.050 0.099 0.000 0.852 17 N CB -0.181 38.402 38.487 0.160 0.000 1.003 17 N HN 0.308 nan 8.380 nan 0.000 0.424 18 K N 1.119 121.518 120.400 -0.002 0.000 2.057 18 K HA -0.016 4.292 4.320 -0.020 0.000 0.207 18 K C 1.883 178.478 176.600 -0.008 0.000 1.049 18 K CA 1.332 57.609 56.287 -0.017 0.000 0.931 18 K CB -0.197 32.279 32.500 -0.041 0.000 0.714 18 K HN 0.194 nan 8.250 nan 0.000 0.440 19 R N 0.014 120.512 120.500 -0.003 0.000 2.083 19 R HA -0.093 4.234 4.340 -0.020 0.000 0.237 19 R C 2.374 178.677 176.300 0.005 0.000 1.137 19 R CA 1.809 57.908 56.100 -0.002 0.000 0.951 19 R CB -0.545 29.755 30.300 0.000 0.000 0.851 19 R HN 0.232 nan 8.270 nan 0.000 0.434 20 L N -0.061 121.175 121.223 0.022 0.000 2.109 20 L HA -0.071 4.257 4.340 -0.020 0.000 0.207 20 L C 2.693 179.576 176.870 0.020 0.000 1.086 20 L CA 0.886 55.745 54.840 0.032 0.000 0.760 20 L CB -0.587 41.515 42.059 0.071 0.000 0.910 20 L HN 0.235 nan 8.230 nan 0.000 0.437 21 A N 0.097 122.929 122.820 0.021 0.000 1.902 21 A HA -0.229 4.079 4.320 -0.020 0.000 0.217 21 A C 1.915 179.481 177.584 -0.031 0.000 1.181 21 A CA 1.963 54.000 52.037 0.001 0.000 0.623 21 A CB -0.465 18.537 19.000 0.003 0.000 0.818 21 A HN 0.327 nan 8.150 nan 0.000 0.443 22 D N -0.283 120.100 120.400 -0.028 0.000 2.144 22 D HA -0.097 4.531 4.640 -0.020 0.000 0.200 22 D C 1.935 178.215 176.300 -0.034 0.000 0.978 22 D CA 1.268 55.245 54.000 -0.039 0.000 0.833 22 D CB -0.227 40.556 40.800 -0.029 0.000 0.961 22 D HN 0.510 nan 8.370 nan 0.000 0.470 23 K N 0.408 120.796 120.400 -0.020 0.000 2.057 23 K HA -0.073 4.235 4.320 -0.020 0.000 0.206 23 K C 1.797 178.388 176.600 -0.016 0.000 1.050 23 K CA 0.726 57.004 56.287 -0.014 0.000 0.935 23 K CB 0.026 32.522 32.500 -0.008 0.000 0.715 23 K HN 0.020 nan 8.250 nan 0.000 0.439 24 N N 1.032 119.719 118.700 -0.022 0.000 2.069 24 N HA -0.148 4.580 4.740 -0.020 0.000 0.191 24 N C 1.705 177.191 175.510 -0.041 0.000 1.031 24 N CA 1.210 54.246 53.050 -0.024 0.000 0.852 24 N CB -0.213 38.260 38.487 -0.023 0.000 1.018 24 N HN 0.149 nan 8.380 nan 0.000 0.423 25 R N 0.596 121.044 120.500 -0.087 0.000 2.081 25 R HA -0.103 4.225 4.340 -0.020 0.000 0.235 25 R C 1.993 178.258 176.300 -0.059 0.000 1.131 25 R CA 1.253 57.259 56.100 -0.156 0.000 0.960 25 R CB -0.091 30.078 30.300 -0.220 0.000 0.856 25 R HN 0.055 nan 8.270 nan 0.000 0.436 26 K N 1.212 121.593 120.400 -0.032 0.000 2.057 26 K HA -0.157 4.150 4.320 -0.020 0.000 0.207 26 K C 1.830 178.439 176.600 0.014 0.000 1.049 26 K CA 1.338 57.621 56.287 -0.008 0.000 0.931 26 K CB -0.652 31.840 32.500 -0.013 0.000 0.714 26 K HN 0.105 nan 8.250 nan 0.000 0.440 27 L N 0.554 121.796 121.223 0.031 0.000 2.046 27 L HA -0.048 4.280 4.340 -0.020 0.000 0.208 27 L C 2.080 179.043 176.870 0.155 0.000 1.077 27 L CA 1.597 56.490 54.840 0.090 0.000 0.747 27 L CB -0.450 41.660 42.059 0.085 0.000 0.896 27 L HN 0.266 nan 8.230 nan 0.000 0.432 28 L N -0.420 120.870 121.223 0.112 0.000 2.017 28 L HA -0.209 4.119 4.340 -0.020 0.000 0.208 28 L C 2.358 179.319 176.870 0.151 0.000 1.073 28 L CA 1.272 56.201 54.840 0.148 0.000 0.745 28 L CB -0.881 41.269 42.059 0.151 0.000 0.894 28 L HN 0.350 nan 8.230 nan 0.000 0.432 29 N N 0.245 119.021 118.700 0.126 0.000 2.166 29 N HA -0.200 4.528 4.740 -0.020 0.000 0.186 29 N C 1.798 177.315 175.510 0.013 0.000 1.019 29 N CA 1.188 54.290 53.050 0.087 0.000 0.856 29 N CB -0.164 38.373 38.487 0.084 0.000 0.993 29 N HN 0.270 nan 8.380 nan 0.000 0.426 30 K N -0.039 120.340 120.400 -0.034 0.000 2.097 30 K HA -0.070 4.238 4.320 -0.020 0.000 0.206 30 K C 1.001 177.430 176.600 -0.285 0.000 1.049 30 K CA 1.075 57.255 56.287 -0.178 0.000 0.933 30 K CB 0.064 32.412 32.500 -0.254 0.000 0.717 30 K HN 0.378 nan 8.250 nan 0.000 0.442 31 H N -1.556 117.525 119.070 0.017 0.000 2.549 31 H HA 0.174 4.717 4.556 -0.022 0.000 0.279 31 H C 0.555 175.892 175.328 0.014 0.000 1.018 31 H CA 0.645 56.702 56.048 0.015 0.000 1.175 31 H CB 0.892 30.663 29.762 0.015 0.000 1.485 31 H HN 0.388 nan 8.280 nan 0.000 0.543 32 G N 1.649 110.497 108.800 0.081 0.000 2.272 32 G HA2 -0.259 3.689 3.960 -0.020 0.000 0.280 32 G HA3 -0.259 3.689 3.960 -0.020 0.000 0.280 32 G C -0.053 174.871 174.900 0.039 0.000 1.067 32 G CA 0.399 45.524 45.100 0.043 0.000 0.902 32 G HN 0.212 nan 8.290 nan 0.000 0.500 33 V N -0.055 119.891 119.914 0.054 0.000 2.435 33 V HA 0.596 4.704 4.120 -0.020 0.000 0.290 33 V C 0.572 176.649 176.094 -0.029 0.000 1.030 33 V CA -0.893 61.426 62.300 0.032 0.000 0.881 33 V CB 2.008 33.873 31.823 0.070 0.000 0.983 33 V HN 0.286 nan 8.190 nan 0.000 0.445 34 V N 4.127 123.971 119.914 -0.117 0.000 2.370 34 V HA 0.764 4.872 4.120 -0.020 0.000 0.283 34 V C 0.425 176.480 176.094 -0.066 0.000 1.023 34 V CA -0.404 61.719 62.300 -0.294 0.000 0.857 34 V CB 1.345 32.962 31.823 -0.344 0.000 0.985 34 V HN 0.993 nan 8.190 nan 0.000 0.443 35 A N 5.154 128.012 122.820 0.063 0.000 2.337 35 A HA 0.932 5.240 4.320 -0.020 0.000 0.329 35 A C -1.139 176.345 177.584 -0.167 0.000 1.146 35 A CA -0.364 51.720 52.037 0.078 0.000 0.800 35 A CB 0.779 19.850 19.000 0.118 0.000 1.220 35 A HN 0.634 nan 8.150 nan 0.000 0.472 36 F N 0.951 121.060 119.950 0.264 0.000 2.518 36 F HA 0.353 4.871 4.527 -0.016 0.000 0.323 36 F C -0.140 175.747 175.800 0.145 0.000 1.129 36 F CA -0.580 57.521 58.000 0.168 0.000 0.920 36 F CB 2.213 41.316 39.000 0.172 0.000 1.160 36 F HN 0.559 nan 8.300 nan 0.000 0.440 37 D N 3.404 123.895 120.400 0.151 0.000 2.359 37 D HA 0.239 4.867 4.640 -0.020 0.000 0.230 37 D C -1.117 175.195 176.300 0.020 0.000 1.118 37 D CA -0.210 53.875 54.000 0.143 0.000 0.844 37 D CB 0.288 41.145 40.800 0.096 0.000 1.059 37 D HN 0.163 nan 8.370 nan 0.000 0.493 38 F N 4.058 124.087 119.950 0.131 0.000 2.350 38 F HA 0.353 4.869 4.527 -0.019 0.000 0.365 38 F C 0.710 176.539 175.800 0.049 0.000 1.122 38 F CA -0.473 57.567 58.000 0.067 0.000 1.139 38 F CB 0.606 39.624 39.000 0.031 0.000 1.220 38 F HN 0.102 nan 8.300 nan 0.000 0.499 39 M N 1.926 121.611 119.600 0.142 0.000 2.654 39 M HA 0.845 5.312 4.480 -0.020 0.000 0.310 39 M C 0.379 176.719 176.300 0.068 0.000 1.211 39 M CA -0.514 54.844 55.300 0.096 0.000 0.947 39 M CB 2.273 34.908 32.600 0.059 0.000 1.647 39 M HN 0.695 nan 8.290 nan 0.000 0.481 40 G N -0.148 108.674 108.800 0.037 0.000 2.315 40 G HA2 0.550 4.498 3.960 -0.020 0.000 0.294 40 G HA3 0.550 4.498 3.960 -0.020 0.000 0.294 40 G C -1.937 172.951 174.900 -0.020 0.000 1.300 40 G CA -0.388 44.715 45.100 0.005 0.000 0.843 40 G HN 0.906 nan 8.290 nan 0.000 0.527 41 A N -0.588 122.206 122.820 -0.043 0.000 2.267 41 A HA 0.672 4.980 4.320 -0.020 0.000 0.271 41 A C 0.681 178.246 177.584 -0.031 0.000 1.131 41 A CA -0.442 51.561 52.037 -0.057 0.000 0.818 41 A CB 0.053 19.009 19.000 -0.073 0.000 1.118 41 A HN 0.791 nan 8.150 nan 0.000 0.501 42 I N 0.772 121.323 120.570 -0.031 0.000 2.587 42 I HA 0.227 4.385 4.170 -0.020 0.000 0.284 42 I C 1.522 177.623 176.117 -0.027 0.000 1.134 42 I CA 1.906 63.191 61.300 -0.026 0.000 1.410 42 I CB -0.649 37.335 38.000 -0.026 0.000 1.392 42 I HN 1.094 nan 8.210 nan 0.000 0.545 43 G N 4.626 113.410 108.800 -0.027 0.000 2.160 43 G HA2 -0.300 3.647 3.960 -0.020 0.000 0.251 43 G HA3 -0.300 3.647 3.960 -0.020 0.000 0.251 43 G C 1.031 175.916 174.900 -0.024 0.000 1.008 43 G CA 0.604 45.686 45.100 -0.030 0.000 0.724 43 G HN 0.592 nan 8.290 nan 0.000 0.514 44 S N -0.770 114.919 115.700 -0.018 0.000 2.419 44 S HA 0.284 4.742 4.470 -0.020 0.000 0.233 44 S C 2.119 176.711 174.600 -0.012 0.000 1.016 44 S CA 1.844 60.036 58.200 -0.014 0.000 0.974 44 S CB -0.100 63.094 63.200 -0.009 0.000 0.786 44 S HN 2.229 nan 8.310 nan 0.000 0.492 45 G N 0.541 109.332 108.800 -0.016 0.000 2.174 45 G HA2 -0.131 3.817 3.960 -0.020 0.000 0.140 45 G HA3 -0.131 3.817 3.960 -0.020 0.000 0.140 45 G C 0.583 175.463 174.900 -0.034 0.000 1.031 45 G CA 0.089 45.173 45.100 -0.026 0.000 0.728 45 G HN 0.370 nan 8.290 nan 0.000 0.496 46 K N -0.058 120.328 120.400 -0.025 0.000 2.032 46 K HA -0.085 4.223 4.320 -0.020 0.000 0.209 46 K C 2.515 179.018 176.600 -0.161 0.000 1.048 46 K CA 1.977 58.237 56.287 -0.046 0.000 0.927 46 K CB -0.287 32.218 32.500 0.008 0.000 0.712 46 K HN 0.302 nan 8.250 nan 0.000 0.441 47 T N 1.951 116.435 114.554 -0.116 0.000 2.737 47 T HA -0.112 4.226 4.350 -0.020 0.000 0.265 47 T C 1.763 176.366 174.700 -0.161 0.000 1.038 47 T CA 0.888 62.908 62.100 -0.134 0.000 1.144 47 T CB -0.234 68.596 68.868 -0.063 0.000 0.866 47 T HN 0.044 nan 8.240 nan 0.000 0.434 48 L N 1.159 122.309 121.223 -0.123 0.000 2.079 48 L HA 0.015 4.343 4.340 -0.020 0.000 0.210 48 L C 2.150 178.919 176.870 -0.167 0.000 1.081 48 L CA 1.399 56.159 54.840 -0.133 0.000 0.752 48 L CB -0.920 41.084 42.059 -0.092 0.000 0.896 48 L HN 0.181 nan 8.230 nan 0.000 0.433 49 L N -0.674 120.462 121.223 -0.146 0.000 2.017 49 L HA -0.186 4.142 4.340 -0.020 0.000 0.208 49 L C 2.361 179.092 176.870 -0.232 0.000 1.073 49 L CA 1.840 56.611 54.840 -0.115 0.000 0.745 49 L CB -0.546 41.486 42.059 -0.045 0.000 0.894 49 L HN 0.274 nan 8.230 nan 0.000 0.432 50 I N -0.534 119.781 120.570 -0.425 0.000 2.226 50 I HA -0.300 3.858 4.170 -0.020 0.000 0.245 50 I C 2.427 178.371 176.117 -0.288 0.000 1.100 50 I CA 1.438 62.416 61.300 -0.538 0.000 1.374 50 I CB -0.329 37.321 38.000 -0.583 0.000 1.057 50 I HN 0.375 nan 8.210 nan 0.000 0.413 51 E N 0.665 120.672 120.200 -0.320 0.000 2.058 51 E HA -0.243 4.095 4.350 -0.020 0.000 0.194 51 E C 2.183 178.553 176.600 -0.382 0.000 0.997 51 E CA 1.115 57.196 56.400 -0.532 0.000 0.801 51 E CB -0.019 29.278 29.700 -0.672 0.000 0.746 51 E HN 0.313 nan 8.360 nan 0.000 0.450 52 K N 0.646 120.893 120.400 -0.255 0.000 2.057 52 K HA -0.111 4.197 4.320 -0.020 0.000 0.207 52 K C 2.274 178.933 176.600 0.098 0.000 1.049 52 K CA 0.812 56.979 56.287 -0.201 0.000 0.931 52 K CB -0.435 31.766 32.500 -0.499 0.000 0.714 52 K HN 0.202 nan 8.250 nan 0.000 0.440 53 L N 0.530 121.854 121.223 0.168 0.000 2.046 53 L HA -0.166 4.162 4.340 -0.020 0.000 0.208 53 L C 2.457 179.487 176.870 0.267 0.000 1.077 53 L CA 0.991 55.969 54.840 0.230 0.000 0.747 53 L CB -0.479 41.519 42.059 -0.102 0.000 0.896 53 L HN 0.073 nan 8.230 nan 0.000 0.432 54 I N -0.030 120.676 120.570 0.226 0.000 2.091 54 I HA -0.352 3.806 4.170 -0.020 0.000 0.239 54 I C 2.179 178.410 176.117 0.189 0.000 1.061 54 I CA 1.502 62.943 61.300 0.235 0.000 1.317 54 I CB -0.497 37.600 38.000 0.163 0.000 1.031 54 I HN 0.268 nan 8.210 nan 0.000 0.401 55 D N 0.754 121.245 120.400 0.151 0.000 2.133 55 D HA -0.181 4.447 4.640 -0.020 0.000 0.195 55 D C 1.738 178.130 176.300 0.154 0.000 0.997 55 D CA 1.296 55.390 54.000 0.157 0.000 0.840 55 D CB -0.418 40.461 40.800 0.132 0.000 0.947 55 D HN 0.387 nan 8.370 nan 0.000 0.452 56 N N -0.489 118.329 118.700 0.197 0.000 2.299 56 N HA 0.098 4.826 4.740 -0.020 0.000 0.187 56 N C 1.296 176.927 175.510 0.201 0.000 1.099 56 N CA 0.099 53.278 53.050 0.215 0.000 0.867 56 N CB 1.011 39.701 38.487 0.339 0.000 0.974 56 N HN 0.239 nan 8.380 nan 0.000 0.477 57 L N 0.555 121.913 121.223 0.225 0.000 2.781 57 L HA 0.144 4.472 4.340 -0.020 0.000 0.245 57 L C 1.985 178.999 176.870 0.240 0.000 1.118 57 L CA 0.066 55.069 54.840 0.271 0.000 0.918 57 L CB 0.246 42.517 42.059 0.354 0.000 1.246 57 L HN 0.009 nan 8.230 nan 0.000 0.526 58 K N 0.436 120.942 120.400 0.177 0.000 2.362 58 K HA -0.172 4.136 4.320 -0.020 0.000 0.200 58 K C 1.132 177.779 176.600 0.080 0.000 1.046 58 K CA 1.760 58.126 56.287 0.132 0.000 0.952 58 K CB -0.353 32.216 32.500 0.115 0.000 0.753 58 K HN 0.406 nan 8.250 nan 0.000 0.466 59 D N 0.906 121.343 120.400 0.062 0.000 2.269 59 D HA -0.154 4.474 4.640 -0.020 0.000 0.208 59 D C 1.941 178.216 176.300 -0.042 0.000 0.963 59 D CA 0.712 54.722 54.000 0.016 0.000 0.864 59 D CB 0.218 41.030 40.800 0.019 0.000 0.936 59 D HN 0.318 nan 8.370 nan 0.000 0.505 60 K N -1.577 118.772 120.400 -0.085 0.000 2.350 60 K HA 0.133 4.441 4.320 -0.020 0.000 0.196 60 K C -0.590 175.715 176.600 -0.492 0.000 1.084 60 K CA 0.040 56.132 56.287 -0.324 0.000 0.967 60 K CB 0.457 32.694 32.500 -0.440 0.000 0.950 60 K HN 0.118 nan 8.250 nan 0.000 0.512 61 Y N 0.860 121.173 120.300 0.023 0.000 2.512 61 Y HA 0.351 4.889 4.550 -0.019 0.000 0.348 61 Y C -0.849 175.049 175.900 -0.003 0.000 0.990 61 Y CA -1.215 56.890 58.100 0.008 0.000 1.033 61 Y CB 1.775 40.238 38.460 0.006 0.000 1.259 61 Y HN -0.325 nan 8.280 nan 0.000 0.461 62 K N 3.438 123.930 120.400 0.154 0.000 2.276 62 K HA 0.522 4.829 4.320 -0.020 0.000 0.285 62 K C -1.135 175.482 176.600 0.028 0.000 1.062 62 K CA -0.033 56.297 56.287 0.072 0.000 0.918 62 K CB 0.700 33.228 32.500 0.047 0.000 1.055 62 K HN 0.476 nan 8.250 nan 0.000 0.477 63 I N 2.355 122.918 120.570 -0.010 0.000 2.433 63 I HA 0.418 4.576 4.170 -0.020 0.000 0.292 63 I C -0.344 175.719 176.117 -0.090 0.000 1.001 63 I CA -0.705 60.523 61.300 -0.120 0.000 1.119 63 I CB 2.003 39.913 38.000 -0.150 0.000 1.289 63 I HN 0.609 nan 8.210 nan 0.000 0.438 64 A N 5.054 127.797 122.820 -0.128 0.000 2.356 64 A HA 0.866 5.174 4.320 -0.020 0.000 0.323 64 A C -1.087 176.473 177.584 -0.040 0.000 1.119 64 A CA -0.426 51.578 52.037 -0.055 0.000 0.790 64 A CB 1.406 20.386 19.000 -0.032 0.000 1.273 64 A HN 0.780 nan 8.150 nan 0.000 0.452 65 C N 0.503 119.820 119.300 0.028 0.000 2.707 65 C HA 0.706 5.154 4.460 -0.020 0.000 0.313 65 C C -0.370 174.666 174.990 0.077 0.000 1.209 65 C CA -0.428 58.642 59.018 0.086 0.000 1.635 65 C CB 0.845 28.647 27.740 0.103 0.000 2.206 65 C HN 0.706 nan 8.230 nan 0.000 0.485 66 I N 2.333 122.966 120.570 0.105 0.000 2.389 66 I HA 0.543 4.701 4.170 -0.020 0.000 0.288 66 I C 0.149 176.319 176.117 0.088 0.000 0.999 66 I CA -0.040 61.310 61.300 0.084 0.000 1.129 66 I CB 1.300 39.352 38.000 0.087 0.000 1.288 66 I HN 0.783 nan 8.210 nan 0.000 0.444 67 A N 5.190 128.048 122.820 0.063 0.000 2.277 67 A HA 0.760 5.068 4.320 -0.020 0.000 0.318 67 A C 0.072 177.685 177.584 0.049 0.000 1.339 67 A CA -0.481 51.591 52.037 0.057 0.000 0.875 67 A CB 0.628 19.657 19.000 0.048 0.000 1.158 67 A HN 0.794 nan 8.150 nan 0.000 0.514 68 G N 1.341 110.173 108.800 0.053 0.000 2.368 68 G HA2 0.570 4.517 3.960 -0.020 0.000 0.320 68 G HA3 0.570 4.517 3.960 -0.020 0.000 0.320 68 G C -1.123 173.801 174.900 0.038 0.000 1.158 68 G CA -0.167 44.956 45.100 0.038 0.000 0.912 68 G HN 0.648 nan 8.290 nan 0.000 0.456 69 D N 0.670 121.091 120.400 0.034 0.000 2.725 69 D HA 0.155 4.783 4.640 -0.020 0.000 0.292 69 D C 1.385 177.707 176.300 0.036 0.000 1.288 69 D CA -0.551 53.472 54.000 0.039 0.000 0.784 69 D CB 1.353 42.191 40.800 0.064 0.000 1.308 69 D HN 0.133 nan 8.370 nan 0.000 0.429 70 V N 0.345 120.281 119.914 0.036 0.000 2.252 70 V HA -0.086 4.021 4.120 -0.020 0.000 0.249 70 V C 1.151 177.281 176.094 0.059 0.000 1.056 70 V CA 1.484 63.805 62.300 0.035 0.000 1.022 70 V CB -0.520 31.323 31.823 0.034 0.000 0.641 70 V HN 0.454 nan 8.190 nan 0.000 0.445 71 I N 0.174 120.814 120.570 0.117 0.000 2.428 71 I HA 0.425 4.583 4.170 -0.020 0.000 0.279 71 I C 1.067 177.275 176.117 0.153 0.000 1.040 71 I CA -0.163 61.222 61.300 0.141 0.000 1.171 71 I CB 1.259 39.419 38.000 0.266 0.000 1.312 71 I HN 0.073 nan 8.210 nan 0.000 0.470 72 A N 6.054 128.909 122.820 0.058 0.000 2.119 72 A HA -0.142 4.166 4.320 -0.020 0.000 0.217 72 A C 2.286 179.883 177.584 0.022 0.000 1.153 72 A CA 1.135 53.203 52.037 0.051 0.000 0.692 72 A CB -0.283 18.730 19.000 0.022 0.000 0.799 72 A HN 0.822 nan 8.150 nan 0.000 0.458 73 K N -1.012 119.342 120.400 -0.076 0.000 2.097 73 K HA -0.144 4.164 4.320 -0.020 0.000 0.206 73 K C 1.522 178.034 176.600 -0.146 0.000 1.049 73 K CA 1.683 57.871 56.287 -0.164 0.000 0.933 73 K CB -0.694 31.633 32.500 -0.288 0.000 0.717 73 K HN 0.332 nan 8.250 nan 0.000 0.442 74 F N 2.584 122.535 119.950 0.001 0.000 2.065 74 F HA -0.212 4.302 4.527 -0.021 0.000 0.298 74 F C 2.007 177.810 175.800 0.004 0.000 1.112 74 F CA 1.651 59.652 58.000 0.002 0.000 1.212 74 F CB -0.327 38.672 39.000 -0.001 0.000 0.975 74 F HN 0.093 nan 8.300 nan 0.000 0.476 75 D N -0.270 120.245 120.400 0.192 0.000 2.213 75 D HA 0.007 4.635 4.640 -0.020 0.000 0.205 75 D C 2.258 178.598 176.300 0.067 0.000 0.961 75 D CA 1.074 55.137 54.000 0.104 0.000 0.853 75 D CB -0.623 40.223 40.800 0.076 0.000 0.967 75 D HN 0.191 nan 8.370 nan 0.000 0.496 76 A N 1.268 124.119 122.820 0.051 0.000 1.883 76 A HA -0.240 4.068 4.320 -0.020 0.000 0.217 76 A C 2.052 179.655 177.584 0.033 0.000 1.186 76 A CA 1.610 53.667 52.037 0.032 0.000 0.624 76 A CB -0.625 18.381 19.000 0.010 0.000 0.822 76 A HN 0.187 nan 8.150 nan 0.000 0.444 77 E N -0.739 119.473 120.200 0.021 0.000 2.110 77 E HA -0.198 4.140 4.350 -0.020 0.000 0.193 77 E C 2.350 178.983 176.600 0.055 0.000 0.988 77 E CA 1.150 57.561 56.400 0.019 0.000 0.804 77 E CB -0.155 29.540 29.700 -0.008 0.000 0.745 77 E HN 0.536 nan 8.360 nan 0.000 0.458 78 R N 0.104 120.653 120.500 0.081 0.000 2.073 78 R HA -0.091 4.237 4.340 -0.020 0.000 0.234 78 R C 2.356 178.772 176.300 0.193 0.000 1.134 78 R CA 1.587 57.763 56.100 0.126 0.000 0.952 78 R CB -0.162 30.201 30.300 0.103 0.000 0.850 78 R HN 0.194 nan 8.270 nan 0.000 0.433 79 M N -0.077 119.594 119.600 0.119 0.000 2.229 79 M HA -0.130 4.338 4.480 -0.020 0.000 0.264 79 M C 1.851 178.235 176.300 0.140 0.000 1.063 79 M CA 1.513 56.885 55.300 0.119 0.000 1.114 79 M CB -0.095 32.544 32.600 0.065 0.000 1.387 79 M HN 0.140 nan 8.290 nan 0.000 0.420 80 E N 1.069 121.325 120.200 0.093 0.000 2.077 80 E HA -0.226 4.111 4.350 -0.020 0.000 0.193 80 E C 1.852 178.483 176.600 0.052 0.000 0.989 80 E CA 1.440 57.877 56.400 0.061 0.000 0.800 80 E CB -0.129 29.589 29.700 0.031 0.000 0.746 80 E HN 0.567 nan 8.360 nan 0.000 0.452 81 K N 0.074 120.497 120.400 0.039 0.000 2.442 81 K HA -0.090 4.217 4.320 -0.020 0.000 0.198 81 K C 1.335 177.854 176.600 -0.135 0.000 1.042 81 K CA 1.199 57.454 56.287 -0.054 0.000 0.958 81 K CB -0.008 32.433 32.500 -0.098 0.000 0.766 81 K HN 0.217 nan 8.250 nan 0.000 0.474 82 H N 0.181 119.261 119.070 0.017 0.000 2.539 82 H HA 0.126 4.670 4.556 -0.020 0.000 0.269 82 H C 0.689 176.037 175.328 0.032 0.000 0.980 82 H CA 0.703 56.765 56.048 0.025 0.000 1.152 82 H CB 0.876 30.656 29.762 0.030 0.000 1.407 82 H HN 0.600 nan 8.280 nan 0.000 0.564 83 G N 0.844 109.706 108.800 0.102 0.000 2.130 83 G HA2 -0.181 3.767 3.960 -0.020 0.000 0.216 83 G HA3 -0.181 3.767 3.960 -0.020 0.000 0.216 83 G C 0.168 175.111 174.900 0.071 0.000 0.999 83 G CA 0.148 45.289 45.100 0.069 0.000 0.686 83 G HN 0.632 nan 8.290 nan 0.000 0.515 84 A N -0.443 122.426 122.820 0.080 0.000 2.312 84 A HA 0.835 5.143 4.320 -0.020 0.000 0.328 84 A C 0.291 177.898 177.584 0.040 0.000 1.158 84 A CA -0.109 51.962 52.037 0.058 0.000 0.821 84 A CB 0.967 20.010 19.000 0.072 0.000 1.170 84 A HN 0.647 nan 8.150 nan 0.000 0.490 85 K N 1.149 121.562 120.400 0.022 0.000 2.339 85 K HA 0.477 4.785 4.320 -0.020 0.000 0.286 85 K C -1.138 175.474 176.600 0.020 0.000 1.050 85 K CA 0.031 56.328 56.287 0.016 0.000 0.956 85 K CB 0.531 33.034 32.500 0.005 0.000 0.990 85 K HN 0.398 nan 8.250 nan 0.000 0.475 86 V N 4.858 124.784 119.914 0.021 0.000 2.540 86 V HA 0.324 4.432 4.120 -0.020 0.000 0.302 86 V C -0.780 175.325 176.094 0.018 0.000 1.035 86 V CA -1.072 61.244 62.300 0.027 0.000 0.873 86 V CB 1.819 33.662 31.823 0.032 0.000 0.992 86 V HN 0.500 nan 8.190 nan 0.000 0.428 87 V N 7.154 127.081 119.914 0.023 0.000 2.328 87 V HA 0.400 4.508 4.120 -0.020 0.000 0.278 87 V C -2.137 173.969 176.094 0.020 0.000 1.021 87 V CA -1.618 60.692 62.300 0.017 0.000 0.838 87 V CB 1.693 33.527 31.823 0.017 0.000 0.999 87 V HN 0.746 nan 8.190 nan 0.000 0.447 88 P HA 0.441 nan 4.420 nan 0.000 0.282 88 P C -1.081 176.223 177.300 0.005 0.000 1.249 88 P CA -0.412 62.693 63.100 0.009 0.000 0.806 88 P CB 1.473 33.171 31.700 -0.004 0.000 0.984 89 L N 3.090 124.319 121.223 0.009 0.000 2.377 89 L HA 0.344 4.672 4.340 -0.020 0.000 0.270 89 L C 0.103 176.972 176.870 -0.002 0.000 0.991 89 L CA -0.636 54.204 54.840 0.000 0.000 0.851 89 L CB 1.276 43.337 42.059 0.003 0.000 1.218 89 L HN 0.224 nan 8.230 nan 0.000 0.420 90 N N 1.733 120.427 118.700 -0.009 0.000 2.405 90 N HA 0.071 4.799 4.740 -0.020 0.000 0.260 90 N C 1.018 176.516 175.510 -0.019 0.000 1.152 90 N CA 0.021 53.067 53.050 -0.008 0.000 0.948 90 N CB 1.547 40.028 38.487 -0.011 0.000 1.111 90 N HN 0.595 nan 8.380 nan 0.000 0.485 91 T N -1.086 113.456 114.554 -0.021 0.000 3.107 91 T HA 0.223 4.561 4.350 -0.020 0.000 0.249 91 T C 1.230 175.896 174.700 -0.056 0.000 1.096 91 T CA 0.079 62.150 62.100 -0.048 0.000 1.012 91 T CB 0.052 68.886 68.868 -0.056 0.000 0.977 91 T HN 0.576 nan 8.240 nan 0.000 0.527 92 G N 2.836 111.616 108.800 -0.033 0.000 2.611 92 G HA2 -0.375 3.573 3.960 -0.020 0.000 0.301 92 G HA3 -0.375 3.573 3.960 -0.020 0.000 0.301 92 G C 0.586 175.466 174.900 -0.034 0.000 1.233 92 G CA 0.517 45.599 45.100 -0.030 0.000 0.993 92 G HN 0.508 nan 8.290 nan 0.000 0.553 93 K N 1.007 121.383 120.400 -0.040 0.000 2.404 93 K HA 0.219 4.527 4.320 -0.020 0.000 0.194 93 K C 0.578 177.141 176.600 -0.061 0.000 1.023 93 K CA 0.093 56.358 56.287 -0.036 0.000 1.094 93 K CB 0.422 32.910 32.500 -0.022 0.000 0.841 93 K HN 0.382 nan 8.250 nan 0.000 0.523 94 E N 0.847 120.981 120.200 -0.110 0.000 2.376 94 E HA -0.064 4.274 4.350 -0.020 0.000 0.266 94 E C 0.363 176.855 176.600 -0.181 0.000 1.009 94 E CA -0.269 56.004 56.400 -0.212 0.000 0.902 94 E CB 0.454 29.950 29.700 -0.339 0.000 0.972 94 E HN 0.323 nan 8.360 nan 0.000 0.439 95 c N 5.391 123.910 118.600 -0.134 0.000 2.559 95 c HA 0.399 4.957 4.570 -0.020 0.000 0.300 95 c C 0.100 174.230 174.090 0.067 0.000 1.288 95 c CA -0.548 55.780 56.329 -0.000 0.000 1.699 95 c CB -1.691 40.865 42.510 0.077 0.000 1.819 95 c HN 0.670 nan 8.230 nan 0.000 0.600 96 H N -2.235 116.783 119.070 -0.086 0.000 3.060 96 H HA 0.472 5.016 4.556 -0.019 0.000 0.330 96 H C -1.717 173.538 175.328 -0.122 0.000 1.305 96 H CA -1.061 54.930 56.048 -0.094 0.000 1.209 96 H CB 0.155 29.830 29.762 -0.145 0.000 1.913 96 H HN 0.161 nan 8.280 nan 0.000 0.534 97 L N 1.589 122.827 121.223 0.025 0.000 2.456 97 L HA 0.250 4.578 4.340 -0.020 0.000 0.257 97 L C 0.217 177.157 176.870 0.118 0.000 1.162 97 L CA -0.103 54.743 54.840 0.010 0.000 0.808 97 L CB 0.708 42.804 42.059 0.062 0.000 1.136 97 L HN 0.738 nan 8.230 nan 0.000 0.466 98 D N 0.034 120.487 120.400 0.089 0.000 2.531 98 D HA 0.403 5.031 4.640 -0.020 0.000 0.244 98 D C 0.288 176.691 176.300 0.172 0.000 1.090 98 D CA -0.410 53.701 54.000 0.186 0.000 0.989 98 D CB 1.468 42.368 40.800 0.167 0.000 1.433 98 D HN 0.423 nan 8.370 nan 0.000 0.492 99 A N -0.409 122.534 122.820 0.204 0.000 1.972 99 A HA -0.242 4.066 4.320 -0.020 0.000 0.219 99 A C 1.972 179.637 177.584 0.135 0.000 1.169 99 A CA 1.804 53.925 52.037 0.140 0.000 0.635 99 A CB -1.306 17.767 19.000 0.121 0.000 0.810 99 A HN 0.794 nan 8.150 nan 0.000 0.446 100 H N -0.764 118.353 119.070 0.078 0.000 2.293 100 H HA -0.126 4.419 4.556 -0.019 0.000 0.300 100 H C 1.883 177.278 175.328 0.110 0.000 1.082 100 H CA 1.835 57.928 56.048 0.074 0.000 1.308 100 H CB -0.061 29.765 29.762 0.106 0.000 1.375 100 H HN 0.337 nan 8.280 nan 0.000 0.495 101 L N 0.517 121.721 121.223 -0.032 0.000 2.046 101 L HA -0.151 4.177 4.340 -0.020 0.000 0.208 101 L C 2.880 179.740 176.870 -0.017 0.000 1.077 101 L CA 0.816 55.613 54.840 -0.071 0.000 0.747 101 L CB -0.691 41.352 42.059 -0.026 0.000 0.896 101 L HN 0.149 nan 8.230 nan 0.000 0.432 102 V N -0.391 119.532 119.914 0.014 0.000 2.343 102 V HA -0.228 3.880 4.120 -0.020 0.000 0.247 102 V C 2.572 178.660 176.094 -0.009 0.000 1.051 102 V CA 1.813 64.126 62.300 0.022 0.000 1.036 102 V CB -1.432 30.420 31.823 0.048 0.000 0.654 102 V HN 0.579 nan 8.190 nan 0.000 0.451 103 G N -0.890 107.880 108.800 -0.050 0.000 2.476 103 G HA2 -0.297 3.651 3.960 -0.020 0.000 0.218 103 G HA3 -0.297 3.651 3.960 -0.020 0.000 0.218 103 G C 1.429 176.225 174.900 -0.174 0.000 1.164 103 G CA 1.087 46.113 45.100 -0.124 0.000 0.768 103 G HN 0.575 nan 8.290 nan 0.000 0.560 104 H N 0.593 119.613 119.070 -0.083 0.000 2.428 104 H HA 0.100 4.645 4.556 -0.018 0.000 0.296 104 H C 2.933 178.227 175.328 -0.056 0.000 1.062 104 H CA 1.015 57.012 56.048 -0.085 0.000 1.350 104 H CB -0.354 29.317 29.762 -0.152 0.000 1.403 104 H HN 0.395 nan 8.280 nan 0.000 0.533 105 A N 1.320 124.175 122.820 0.058 0.000 1.940 105 A HA -0.121 4.187 4.320 -0.020 0.000 0.219 105 A C 2.623 180.217 177.584 0.017 0.000 1.176 105 A CA 0.965 53.021 52.037 0.031 0.000 0.631 105 A CB -0.891 18.125 19.000 0.027 0.000 0.814 105 A HN 0.297 nan 8.150 nan 0.000 0.446 106 L N -0.675 120.551 121.223 0.004 0.000 2.187 106 L HA -0.216 4.112 4.340 -0.020 0.000 0.213 106 L C 2.362 179.221 176.870 -0.018 0.000 1.100 106 L CA 1.500 56.334 54.840 -0.010 0.000 0.765 106 L CB -0.642 41.407 42.059 -0.016 0.000 0.904 106 L HN 0.492 nan 8.230 nan 0.000 0.437 107 E N -0.183 120.016 120.200 -0.002 0.000 2.268 107 E HA -0.178 4.159 4.350 -0.020 0.000 0.195 107 E C 1.030 177.631 176.600 0.000 0.000 0.995 107 E CA 0.764 57.167 56.400 0.005 0.000 0.836 107 E CB 0.029 29.757 29.700 0.046 0.000 0.763 107 E HN 0.428 nan 8.360 nan 0.000 0.491 108 D N 0.029 120.431 120.400 0.003 0.000 2.340 108 D HA 0.086 4.714 4.640 -0.020 0.000 0.220 108 D C -0.039 176.253 176.300 -0.013 0.000 1.039 108 D CA 0.397 54.396 54.000 -0.002 0.000 0.866 108 D CB 0.351 41.152 40.800 0.003 0.000 0.913 108 D HN 0.105 nan 8.370 nan 0.000 0.523 109 L N 0.657 121.866 121.223 -0.024 0.000 2.334 109 L HA 0.309 4.637 4.340 -0.020 0.000 0.276 109 L C 0.361 177.194 176.870 -0.063 0.000 1.014 109 L CA -0.958 53.861 54.840 -0.035 0.000 0.815 109 L CB 1.611 43.651 42.059 -0.032 0.000 1.268 109 L HN -0.308 nan 8.230 nan 0.000 0.428 110 N N 2.610 121.276 118.700 -0.058 0.000 2.482 110 N HA 0.196 4.924 4.740 -0.020 0.000 0.242 110 N C 0.578 176.028 175.510 -0.101 0.000 1.100 110 N CA -0.026 52.977 53.050 -0.079 0.000 0.946 110 N CB 0.609 39.069 38.487 -0.045 0.000 1.227 110 N HN 0.585 nan 8.380 nan 0.000 0.508 111 L N 1.094 122.198 121.223 -0.198 0.000 2.456 111 L HA -0.004 4.324 4.340 -0.020 0.000 0.224 111 L C 0.817 177.631 176.870 -0.094 0.000 1.148 111 L CA 0.619 55.340 54.840 -0.199 0.000 0.825 111 L CB -0.003 41.827 42.059 -0.381 0.000 0.937 111 L HN 0.360 nan 8.230 nan 0.000 0.450 112 D N -0.127 120.228 120.400 -0.074 0.000 2.349 112 D HA -0.046 4.582 4.640 -0.020 0.000 0.224 112 D C 1.206 177.522 176.300 0.027 0.000 1.029 112 D CA 0.644 54.672 54.000 0.046 0.000 0.879 112 D CB 0.374 41.219 40.800 0.076 0.000 0.906 112 D HN 0.254 nan 8.370 nan 0.000 0.528 113 E N 0.246 120.447 120.200 0.002 0.000 2.734 113 E HA 0.163 4.501 4.350 -0.020 0.000 0.211 113 E C -0.027 176.578 176.600 0.009 0.000 0.991 113 E CA -0.224 56.181 56.400 0.008 0.000 1.065 113 E CB 1.367 31.067 29.700 0.001 0.000 1.047 113 E HN 0.127 nan 8.360 nan 0.000 0.470 114 I N 0.723 121.299 120.570 0.011 0.000 2.582 114 I HA 0.233 4.391 4.170 -0.020 0.000 0.292 114 I C 0.613 176.747 176.117 0.029 0.000 1.066 114 I CA -0.412 60.893 61.300 0.007 0.000 1.053 114 I CB 2.092 40.083 38.000 -0.016 0.000 1.241 114 I HN -0.185 nan 8.210 nan 0.000 0.421 115 D N 4.282 124.706 120.400 0.039 0.000 2.463 115 D HA 0.261 4.889 4.640 -0.020 0.000 0.237 115 D C 0.331 176.613 176.300 -0.030 0.000 1.013 115 D CA 0.818 54.857 54.000 0.066 0.000 0.910 115 D CB 1.379 42.317 40.800 0.231 0.000 1.080 115 D HN 0.256 nan 8.370 nan 0.000 0.498 116 L N 1.348 122.504 121.223 -0.111 0.000 2.365 116 L HA 0.451 4.779 4.340 -0.020 0.000 0.273 116 L C -1.154 175.550 176.870 -0.276 0.000 1.000 116 L CA -0.981 53.724 54.840 -0.226 0.000 0.819 116 L CB 2.783 44.574 42.059 -0.447 0.000 1.284 116 L HN -0.134 nan 8.230 nan 0.000 0.418 117 L N 3.260 124.408 121.223 -0.125 0.000 2.349 117 L HA 0.548 4.876 4.340 -0.020 0.000 0.278 117 L C -1.342 175.649 176.870 0.203 0.000 0.996 117 L CA 0.170 54.987 54.840 -0.039 0.000 0.825 117 L CB 1.069 43.166 42.059 0.064 0.000 1.243 117 L HN 0.269 nan 8.230 nan 0.000 0.412 118 F N 6.234 126.340 119.950 0.261 0.000 2.388 118 F HA 0.512 5.026 4.527 -0.022 0.000 0.358 118 F C 0.116 176.072 175.800 0.261 0.000 1.122 118 F CA -0.854 57.362 58.000 0.360 0.000 1.056 118 F CB 1.198 40.288 39.000 0.150 0.000 1.155 118 F HN 0.256 nan 8.300 nan 0.000 0.461 119 I N 3.032 123.938 120.570 0.561 0.000 2.330 119 I HA 0.177 4.335 4.170 -0.020 0.000 0.289 119 I C -0.179 176.155 176.117 0.362 0.000 1.001 119 I CA -0.500 61.010 61.300 0.350 0.000 1.193 119 I CB 1.599 39.758 38.000 0.264 0.000 1.345 119 I HN 0.618 nan 8.210 nan 0.000 0.461 120 E N 6.611 126.935 120.200 0.208 0.000 2.044 120 E HA 0.121 4.459 4.350 -0.020 0.000 0.282 120 E C -0.262 176.421 176.600 0.139 0.000 1.031 120 E CA -0.463 56.032 56.400 0.159 0.000 0.824 120 E CB 0.627 30.357 29.700 0.050 0.000 1.076 120 E HN 0.488 nan 8.360 nan 0.000 0.395 121 N N 2.465 121.261 118.700 0.160 0.000 2.317 121 N HA 0.031 4.759 4.740 -0.020 0.000 0.245 121 N C -0.347 175.214 175.510 0.084 0.000 1.294 121 N CA -0.130 52.992 53.050 0.120 0.000 0.924 121 N CB 1.052 39.617 38.487 0.131 0.000 1.186 121 N HN 0.365 nan 8.380 nan 0.000 0.495 122 V N -0.908 119.045 119.914 0.064 0.000 2.811 122 V HA 0.434 4.541 4.120 -0.020 0.000 0.302 122 V C 0.894 177.013 176.094 0.042 0.000 1.063 122 V CA -0.606 61.719 62.300 0.042 0.000 1.088 122 V CB 0.255 32.089 31.823 0.019 0.000 0.982 122 V HN 0.596 nan 8.190 nan 0.000 0.485 123 G N 3.812 112.627 108.800 0.025 0.000 2.428 123 G HA2 0.382 4.329 3.960 -0.020 0.000 0.293 123 G HA3 0.382 4.329 3.960 -0.020 0.000 0.293 123 G C -0.113 174.791 174.900 0.006 0.000 1.059 123 G CA -0.187 44.920 45.100 0.013 0.000 1.194 123 G HN 1.078 nan 8.290 nan 0.000 0.435 124 N N 2.233 120.935 118.700 0.004 0.000 2.827 124 N HA 0.022 4.750 4.740 -0.020 0.000 0.248 124 N C 0.093 175.593 175.510 -0.017 0.000 1.074 124 N CA -0.598 52.452 53.050 0.000 0.000 1.042 124 N CB 1.335 39.843 38.487 0.036 0.000 1.684 124 N HN 0.191 nan 8.380 nan 0.000 0.542 125 L N 2.956 124.134 121.223 -0.076 0.000 2.628 125 L HA 0.274 4.602 4.340 -0.020 0.000 0.229 125 L C 1.002 177.866 176.870 -0.010 0.000 1.137 125 L CA 0.296 55.065 54.840 -0.118 0.000 0.909 125 L CB 0.091 41.905 42.059 -0.408 0.000 1.137 125 L HN 0.526 nan 8.230 nan 0.000 0.470 126 I N -1.663 118.932 120.570 0.042 0.000 3.578 126 I HA -0.069 4.088 4.170 -0.020 0.000 0.238 126 I C 2.243 178.413 176.117 0.089 0.000 1.080 126 I CA 0.719 62.071 61.300 0.087 0.000 1.538 126 I CB -0.296 37.764 38.000 0.100 0.000 1.477 126 I HN 0.092 nan 8.210 nan 0.000 0.464 127 c N 1.339 120.005 118.600 0.109 0.000 2.429 127 c HA -0.050 4.508 4.570 -0.020 0.000 0.277 127 c C -0.103 174.072 174.090 0.142 0.000 1.262 127 c CA 0.788 57.200 56.329 0.138 0.000 1.733 127 c CB -2.217 40.424 42.510 0.218 0.000 2.010 127 c HN 0.365 nan 8.230 nan 0.000 0.483 128 P HA -0.037 nan 4.420 nan 0.000 0.225 128 P C 1.479 178.857 177.300 0.130 0.000 1.148 128 P CA 1.968 65.168 63.100 0.167 0.000 0.779 128 P CB -0.177 31.605 31.700 0.135 0.000 0.780 129 A N 0.286 123.156 122.820 0.084 0.000 1.908 129 A HA -0.217 4.091 4.320 -0.020 0.000 0.218 129 A C 1.831 179.413 177.584 -0.002 0.000 1.181 129 A CA 2.025 54.086 52.037 0.040 0.000 0.627 129 A CB -1.176 17.842 19.000 0.031 0.000 0.818 129 A HN 0.108 nan 8.150 nan 0.000 0.445 130 D N -1.885 118.493 120.400 -0.037 0.000 2.349 130 D HA 0.141 4.769 4.640 -0.020 0.000 0.215 130 D C -0.659 175.383 176.300 -0.430 0.000 1.016 130 D CA 0.360 54.218 54.000 -0.236 0.000 0.870 130 D CB 0.002 40.596 40.800 -0.343 0.000 0.917 130 D HN 0.407 nan 8.370 nan 0.000 0.524 131 F N 1.471 121.359 119.950 -0.103 0.000 2.307 131 F HA 0.147 4.668 4.527 -0.010 0.000 0.369 131 F C 0.519 176.312 175.800 -0.010 0.000 1.076 131 F CA -1.342 56.615 58.000 -0.071 0.000 1.149 131 F CB 0.822 39.751 39.000 -0.118 0.000 1.410 131 F HN -0.345 nan 8.300 nan 0.000 0.481 132 D N 3.256 123.702 120.400 0.076 0.000 2.450 132 D HA 0.029 4.657 4.640 -0.020 0.000 0.247 132 D C 0.833 177.193 176.300 0.099 0.000 1.162 132 D CA 0.465 54.499 54.000 0.057 0.000 0.879 132 D CB 1.024 41.823 40.800 -0.001 0.000 1.163 132 D HN 0.523 nan 8.370 nan 0.000 0.472 133 L N 2.921 124.195 121.223 0.084 0.000 2.529 133 L HA 0.216 4.544 4.340 -0.020 0.000 0.223 133 L C 1.611 178.503 176.870 0.036 0.000 1.113 133 L CA 0.365 55.257 54.840 0.087 0.000 0.861 133 L CB -0.190 41.927 42.059 0.096 0.000 1.012 133 L HN 0.754 nan 8.230 nan 0.000 0.461 134 G N 1.212 110.007 108.800 -0.007 0.000 2.140 134 G HA2 -0.235 3.713 3.960 -0.020 0.000 0.211 134 G HA3 -0.235 3.713 3.960 -0.020 0.000 0.211 134 G C 0.289 175.107 174.900 -0.136 0.000 1.013 134 G CA 0.229 45.290 45.100 -0.066 0.000 0.705 134 G HN 0.358 nan 8.290 nan 0.000 0.508 135 T N -3.435 111.049 114.554 -0.117 0.000 2.902 135 T HA 0.625 4.963 4.350 -0.020 0.000 0.280 135 T C 1.094 175.625 174.700 -0.281 0.000 0.992 135 T CA 0.280 62.287 62.100 -0.155 0.000 1.015 135 T CB 1.375 70.221 68.868 -0.036 0.000 1.044 135 T HN 0.217 nan 8.240 nan 0.000 0.520 136 H N -0.133 118.809 119.070 -0.213 0.000 2.372 136 H HA 0.305 4.852 4.556 -0.014 0.000 0.301 136 H C 0.517 175.710 175.328 -0.224 0.000 1.065 136 H CA 0.774 56.675 56.048 -0.244 0.000 1.364 136 H CB 0.279 29.830 29.762 -0.350 0.000 1.406 136 H HN 0.228 nan 8.280 nan 0.000 0.521 137 K N 0.546 120.843 120.400 -0.172 0.000 2.435 137 K HA 0.470 4.778 4.320 -0.020 0.000 0.251 137 K C -0.750 175.888 176.600 0.062 0.000 0.954 137 K CA -0.657 55.630 56.287 0.001 0.000 0.820 137 K CB 2.934 35.531 32.500 0.162 0.000 1.292 137 K HN 0.067 nan 8.250 nan 0.000 0.436 138 R N 1.345 121.898 120.500 0.089 0.000 2.494 138 R HA 0.577 4.905 4.340 -0.020 0.000 0.305 138 R C -0.276 176.002 176.300 -0.037 0.000 0.959 138 R CA -0.530 55.583 56.100 0.023 0.000 0.864 138 R CB 1.204 31.513 30.300 0.015 0.000 1.159 138 R HN 0.463 nan 8.270 nan 0.000 0.446 139 I N 2.999 123.480 120.570 -0.148 0.000 2.389 139 I HA 0.307 4.465 4.170 -0.020 0.000 0.288 139 I C -0.593 175.442 176.117 -0.138 0.000 0.999 139 I CA -1.076 60.075 61.300 -0.249 0.000 1.129 139 I CB 2.124 39.823 38.000 -0.502 0.000 1.288 139 I HN 0.219 nan 8.210 nan 0.000 0.444 140 V N 7.268 127.118 119.914 -0.107 0.000 2.347 140 V HA 0.315 4.423 4.120 -0.020 0.000 0.280 140 V C -0.005 176.064 176.094 -0.041 0.000 1.021 140 V CA -0.647 61.624 62.300 -0.048 0.000 0.847 140 V CB 1.767 33.567 31.823 -0.038 0.000 0.990 140 V HN 0.393 nan 8.190 nan 0.000 0.444 141 V N 6.852 126.766 119.914 -0.001 0.000 2.350 141 V HA 0.509 4.617 4.120 -0.020 0.000 0.276 141 V C 0.086 176.176 176.094 -0.006 0.000 1.028 141 V CA -0.387 61.917 62.300 0.006 0.000 0.860 141 V CB 1.215 33.066 31.823 0.048 0.000 0.990 141 V HN 0.734 nan 8.190 nan 0.000 0.453 142 I N 2.579 123.141 120.570 -0.014 0.000 3.133 142 I HA 0.948 5.106 4.170 -0.020 0.000 0.311 142 I C -0.132 175.979 176.117 -0.010 0.000 1.072 142 I CA -0.730 60.560 61.300 -0.017 0.000 1.015 142 I CB 2.197 40.186 38.000 -0.018 0.000 1.233 142 I HN 0.636 nan 8.210 nan 0.000 0.473 143 S N -0.299 115.396 115.700 -0.009 0.000 2.595 143 S HA 0.383 4.841 4.470 -0.020 0.000 0.281 143 S C 0.753 175.351 174.600 -0.003 0.000 1.117 143 S CA 0.162 58.358 58.200 -0.006 0.000 0.873 143 S CB 1.460 64.655 63.200 -0.009 0.000 1.108 143 S HN 0.931 nan 8.310 nan 0.000 0.477 144 T N -1.217 113.336 114.554 -0.002 0.000 2.803 144 T HA -0.167 4.171 4.350 -0.020 0.000 0.269 144 T C 1.797 176.498 174.700 0.001 0.000 1.052 144 T CA 2.090 64.191 62.100 0.001 0.000 1.136 144 T CB -1.645 67.223 68.868 0.000 0.000 0.864 144 T HN 1.026 nan 8.240 nan 0.000 0.467 145 T N -0.488 114.065 114.554 -0.002 0.000 3.113 145 T HA 0.098 4.436 4.350 -0.020 0.000 0.263 145 T C 1.492 176.193 174.700 0.000 0.000 1.143 145 T CA 0.793 62.892 62.100 -0.002 0.000 1.090 145 T CB -0.397 68.467 68.868 -0.006 0.000 0.922 145 T HN 0.562 nan 8.240 nan 0.000 0.521 146 E N 0.935 121.137 120.200 0.002 0.000 2.478 146 E HA 0.423 4.761 4.350 -0.020 0.000 0.194 146 E C 0.989 177.601 176.600 0.019 0.000 1.045 146 E CA 0.207 56.612 56.400 0.008 0.000 0.868 146 E CB 0.078 29.781 29.700 0.004 0.000 0.885 146 E HN 0.724 nan 8.360 nan 0.000 0.505 147 G N 1.976 110.785 108.800 0.015 0.000 2.650 147 G HA2 -0.166 3.782 3.960 -0.020 0.000 0.686 147 G HA3 -0.166 3.782 3.960 -0.020 0.000 0.686 147 G C -0.377 174.535 174.900 0.020 0.000 1.205 147 G CA -0.316 44.794 45.100 0.018 0.000 0.781 147 G HN 0.201 nan 8.290 nan 0.000 0.648 148 D N -0.593 119.817 120.400 0.016 0.000 2.336 148 D HA 0.117 4.745 4.640 -0.020 0.000 0.229 148 D C 0.869 177.180 176.300 0.018 0.000 1.061 148 D CA 0.787 54.796 54.000 0.015 0.000 0.875 148 D CB 0.382 41.188 40.800 0.009 0.000 0.904 148 D HN 0.305 nan 8.370 nan 0.000 0.525 149 D N -0.303 120.111 120.400 0.023 0.000 2.349 149 D HA 0.009 4.637 4.640 -0.020 0.000 0.214 149 D C 1.314 177.642 176.300 0.047 0.000 1.063 149 D CA 0.329 54.343 54.000 0.022 0.000 0.847 149 D CB 0.374 41.181 40.800 0.011 0.000 0.933 149 D HN 0.126 nan 8.370 nan 0.000 0.513 150 T N 0.985 115.584 114.554 0.074 0.000 2.759 150 T HA -0.106 4.231 4.350 -0.020 0.000 0.269 150 T C 2.153 176.965 174.700 0.187 0.000 1.042 150 T CA 0.765 62.956 62.100 0.151 0.000 1.140 150 T CB 0.064 68.986 68.868 0.091 0.000 0.864 150 T HN 0.213 nan 8.240 nan 0.000 0.455 151 I N 1.358 121.983 120.570 0.092 0.000 2.233 151 I HA -0.147 4.011 4.170 -0.020 0.000 0.243 151 I C 2.740 178.894 176.117 0.062 0.000 1.093 151 I CA 1.374 62.719 61.300 0.074 0.000 1.380 151 I CB -0.425 37.595 38.000 0.034 0.000 1.067 151 I HN 0.430 nan 8.210 nan 0.000 0.413 152 E N 1.323 121.541 120.200 0.031 0.000 2.347 152 E HA -0.186 4.152 4.350 -0.020 0.000 0.196 152 E C 1.833 178.412 176.600 -0.036 0.000 1.008 152 E CA 0.758 57.159 56.400 0.002 0.000 0.852 152 E CB -0.213 29.484 29.700 -0.005 0.000 0.783 152 E HN 0.418 nan 8.360 nan 0.000 0.505 153 K N 0.068 120.431 120.400 -0.063 0.000 2.432 153 K HA 0.021 4.329 4.320 -0.020 0.000 0.196 153 K C 0.218 176.508 176.600 -0.516 0.000 1.038 153 K CA 0.548 56.678 56.287 -0.262 0.000 0.986 153 K CB 0.246 32.567 32.500 -0.298 0.000 0.782 153 K HN 0.312 nan 8.250 nan 0.000 0.485 154 H N -0.431 118.641 119.070 0.002 0.000 2.616 154 H HA 0.124 4.667 4.556 -0.021 0.000 0.229 154 H C -2.163 173.165 175.328 0.001 0.000 1.418 154 H CA -1.384 54.667 56.048 0.004 0.000 1.248 154 H CB 0.995 30.761 29.762 0.007 0.000 1.822 154 H HN 0.076 nan 8.280 nan 0.000 0.522 155 P HA -0.086 nan 4.420 nan 0.000 0.221 155 P C 1.778 179.100 177.300 0.035 0.000 1.150 155 P CA 0.929 64.050 63.100 0.036 0.000 0.800 155 P CB 0.179 31.884 31.700 0.009 0.000 0.787 156 G N 1.054 109.878 108.800 0.041 0.000 2.514 156 G HA2 -0.276 3.672 3.960 -0.020 0.000 0.217 156 G HA3 -0.276 3.672 3.960 -0.020 0.000 0.217 156 G C 1.616 176.535 174.900 0.032 0.000 1.198 156 G CA 0.627 45.746 45.100 0.031 0.000 0.780 156 G HN 0.307 nan 8.290 nan 0.000 0.565 157 I N 0.143 120.743 120.570 0.050 0.000 2.315 157 I HA -0.112 4.046 4.170 -0.020 0.000 0.248 157 I C 2.607 178.737 176.117 0.022 0.000 1.117 157 I CA 0.820 62.141 61.300 0.035 0.000 1.404 157 I CB 0.036 38.058 38.000 0.036 0.000 1.071 157 I HN 0.081 nan 8.210 nan 0.000 0.419 158 M N 0.401 120.018 119.600 0.028 0.000 2.149 158 M HA -0.225 4.243 4.480 -0.020 0.000 0.261 158 M C 2.040 178.342 176.300 0.004 0.000 1.064 158 M CA 1.685 56.993 55.300 0.013 0.000 1.102 158 M CB -1.192 31.421 32.600 0.022 0.000 1.369 158 M HN 0.175 nan 8.290 nan 0.000 0.408 159 K N -0.214 120.191 120.400 0.007 0.000 2.362 159 K HA -0.067 4.240 4.320 -0.020 0.000 0.200 159 K C 1.754 178.354 176.600 -0.000 0.000 1.046 159 K CA 1.589 57.877 56.287 0.002 0.000 0.952 159 K CB -0.267 32.234 32.500 0.001 0.000 0.753 159 K HN 0.517 nan 8.250 nan 0.000 0.466 160 T N -2.091 112.463 114.554 0.001 0.000 3.081 160 T HA 0.247 4.585 4.350 -0.020 0.000 0.250 160 T C 0.639 175.339 174.700 0.000 0.000 1.100 160 T CA -0.334 61.766 62.100 -0.000 0.000 1.038 160 T CB 0.201 69.070 68.868 0.001 0.000 0.962 160 T HN 0.051 nan 8.240 nan 0.000 0.516 161 A N 1.191 124.006 122.820 -0.008 0.000 2.354 161 A HA 0.466 4.774 4.320 -0.020 0.000 0.269 161 A C 0.811 178.385 177.584 -0.016 0.000 1.109 161 A CA -0.563 51.458 52.037 -0.025 0.000 0.800 161 A CB 0.453 19.422 19.000 -0.051 0.000 1.045 161 A HN 0.327 nan 8.150 nan 0.000 0.489 162 D N 0.344 120.743 120.400 -0.002 0.000 2.301 162 D HA 0.086 4.714 4.640 -0.020 0.000 0.206 162 D C -0.187 176.044 176.300 -0.115 0.000 0.979 162 D CA 0.850 54.890 54.000 0.066 0.000 0.874 162 D CB 0.363 41.326 40.800 0.272 0.000 0.968 162 D HN 0.356 nan 8.370 nan 0.000 0.510 163 L N 0.960 121.964 121.223 -0.366 0.000 2.410 163 L HA 0.433 4.761 4.340 -0.020 0.000 0.270 163 L C -1.503 175.170 176.870 -0.327 0.000 0.983 163 L CA -0.554 53.924 54.840 -0.603 0.000 0.822 163 L CB 2.152 43.401 42.059 -1.351 0.000 1.285 163 L HN -0.234 nan 8.230 nan 0.000 0.409 164 I N 5.708 126.142 120.570 -0.227 0.000 2.355 164 I HA 0.427 4.585 4.170 -0.020 0.000 0.288 164 I C -0.762 175.280 176.117 -0.124 0.000 0.999 164 I CA -0.802 60.415 61.300 -0.138 0.000 1.163 164 I CB 1.815 39.765 38.000 -0.082 0.000 1.316 164 I HN 0.271 nan 8.210 nan 0.000 0.454 165 V N 7.792 127.646 119.914 -0.100 0.000 2.347 165 V HA 0.368 4.476 4.120 -0.020 0.000 0.280 165 V C 0.176 176.249 176.094 -0.034 0.000 1.021 165 V CA -0.415 61.846 62.300 -0.066 0.000 0.847 165 V CB 1.471 33.264 31.823 -0.049 0.000 0.990 165 V HN 0.482 nan 8.190 nan 0.000 0.444 166 I N 5.591 126.146 120.570 -0.025 0.000 2.282 166 I HA 0.281 4.439 4.170 -0.020 0.000 0.290 166 I C 0.659 176.773 176.117 -0.005 0.000 1.090 166 I CA 0.309 61.602 61.300 -0.013 0.000 1.231 166 I CB 0.099 38.093 38.000 -0.010 0.000 1.434 166 I HN 0.657 nan 8.210 nan 0.000 0.487 167 N N 5.253 123.952 118.700 -0.002 0.000 2.447 167 N HA 0.237 4.964 4.740 -0.020 0.000 0.271 167 N C -0.201 175.308 175.510 -0.001 0.000 1.226 167 N CA -0.536 52.516 53.050 0.002 0.000 0.980 167 N CB 0.729 39.217 38.487 0.002 0.000 1.206 167 N HN 0.430 nan 8.380 nan 0.000 0.558 168 K N 0.589 120.987 120.400 -0.002 0.000 3.117 168 K HA -0.148 4.160 4.320 -0.020 0.000 0.269 168 K C 1.149 177.748 176.600 -0.003 0.000 1.098 168 K CA 0.537 56.820 56.287 -0.005 0.000 0.785 168 K CB -1.896 30.599 32.500 -0.008 0.000 1.242 168 K HN 0.595 nan 8.250 nan 0.000 0.491 169 I N -1.453 119.117 120.570 0.001 0.000 2.567 169 I HA -0.216 3.942 4.170 -0.020 0.000 0.257 169 I C 1.899 178.017 176.117 0.001 0.000 1.184 169 I CA 1.677 62.978 61.300 0.002 0.000 1.451 169 I CB -0.341 37.662 38.000 0.005 0.000 1.089 169 I HN 0.206 nan 8.210 nan 0.000 0.441 170 D N 2.158 122.557 120.400 -0.001 0.000 2.350 170 D HA -0.168 4.460 4.640 -0.020 0.000 0.216 170 D C 1.747 178.045 176.300 -0.003 0.000 0.968 170 D CA 0.998 54.997 54.000 -0.003 0.000 0.894 170 D CB -0.181 40.616 40.800 -0.005 0.000 0.909 170 D HN 0.532 nan 8.370 nan 0.000 0.520 171 L N -0.157 121.064 121.223 -0.004 0.000 2.693 171 L HA 0.344 4.671 4.340 -0.020 0.000 0.235 171 L C 2.404 179.273 176.870 -0.002 0.000 1.127 171 L CA -0.006 54.832 54.840 -0.004 0.000 0.914 171 L CB 0.302 42.357 42.059 -0.006 0.000 1.193 171 L HN -0.063 nan 8.230 nan 0.000 0.502 172 A N 0.562 123.382 122.820 -0.001 0.000 1.902 172 A HA -0.204 4.104 4.320 -0.020 0.000 0.217 172 A C 1.816 179.400 177.584 0.000 0.000 1.181 172 A CA 1.920 53.957 52.037 0.000 0.000 0.623 172 A CB -0.278 18.723 19.000 0.001 0.000 0.818 172 A HN 0.306 nan 8.150 nan 0.000 0.443 173 D N 0.067 120.467 120.400 -0.000 0.000 2.178 173 D HA -0.013 4.614 4.640 -0.020 0.000 0.201 173 D C 2.076 178.376 176.300 -0.000 0.000 0.980 173 D CA 1.398 55.398 54.000 0.000 0.000 0.842 173 D CB -0.364 40.436 40.800 -0.000 0.000 0.948 173 D HN 0.443 nan 8.370 nan 0.000 0.472 174 A N 0.429 123.248 122.820 -0.001 0.000 2.066 174 A HA -0.049 4.259 4.320 -0.020 0.000 0.218 174 A C 2.175 179.758 177.584 -0.001 0.000 1.157 174 A CA 1.288 53.323 52.037 -0.002 0.000 0.670 174 A CB -0.225 18.773 19.000 -0.003 0.000 0.804 174 A HN 0.242 nan 8.150 nan 0.000 0.453 175 V N -4.399 115.515 119.914 -0.001 0.000 3.660 175 V HA 0.520 4.628 4.120 -0.020 0.000 0.276 175 V C 1.359 177.453 176.094 0.001 0.000 1.317 175 V CA 0.550 62.850 62.300 0.000 0.000 1.097 175 V CB -0.772 31.052 31.823 0.000 0.000 0.863 175 V HN 1.348 nan 8.190 nan 0.000 0.438 176 G N 0.468 109.269 108.800 0.001 0.000 2.160 176 G HA2 -0.054 3.894 3.960 -0.020 0.000 0.244 176 G HA3 -0.054 3.894 3.960 -0.020 0.000 0.244 176 G C 0.246 175.147 174.900 0.002 0.000 1.022 176 G CA 0.259 45.360 45.100 0.002 0.000 0.741 176 G HN 1.590 nan 8.290 nan 0.000 0.508 177 A N -0.067 122.754 122.820 0.003 0.000 2.331 177 A HA 0.576 4.884 4.320 -0.020 0.000 0.283 177 A C 0.177 177.763 177.584 0.003 0.000 1.142 177 A CA 0.078 52.117 52.037 0.004 0.000 0.812 177 A CB 0.716 19.718 19.000 0.004 0.000 1.074 177 A HN 0.339 nan 8.150 nan 0.000 0.497 178 D N 2.953 123.355 120.400 0.003 0.000 2.428 178 D HA 0.219 4.847 4.640 -0.020 0.000 0.221 178 D C 1.305 177.607 176.300 0.003 0.000 1.123 178 D CA -0.410 53.592 54.000 0.003 0.000 0.869 178 D CB 0.386 41.187 40.800 0.003 0.000 1.032 178 D HN 0.474 nan 8.370 nan 0.000 0.506 179 I N 1.239 121.811 120.570 0.002 0.000 2.394 179 I HA -0.141 4.017 4.170 -0.020 0.000 0.251 179 I C 1.646 177.764 176.117 0.002 0.000 1.136 179 I CA 0.510 61.812 61.300 0.002 0.000 1.425 179 I CB -0.025 37.977 38.000 0.002 0.000 1.079 179 I HN 0.067 nan 8.210 nan 0.000 0.425 180 K N 1.638 122.039 120.400 0.002 0.000 2.057 180 K HA -0.179 4.129 4.320 -0.020 0.000 0.207 180 K C 2.251 178.852 176.600 0.001 0.000 1.049 180 K CA 1.598 57.886 56.287 0.001 0.000 0.931 180 K CB -0.237 32.264 32.500 0.002 0.000 0.714 180 K HN 0.390 nan 8.250 nan 0.000 0.440 181 K N 1.256 121.657 120.400 0.002 0.000 2.026 181 K HA -0.138 4.170 4.320 -0.020 0.000 0.208 181 K C 2.147 178.748 176.600 0.002 0.000 1.048 181 K CA 1.456 57.745 56.287 0.002 0.000 0.929 181 K CB -0.034 32.468 32.500 0.003 0.000 0.713 181 K HN 0.061 nan 8.250 nan 0.000 0.439 182 M N 0.590 120.192 119.600 0.003 0.000 2.117 182 M HA -0.173 4.295 4.480 -0.020 0.000 0.262 182 M C 2.289 178.589 176.300 0.000 0.000 1.065 182 M CA 1.752 57.054 55.300 0.004 0.000 1.114 182 M CB -0.340 32.262 32.600 0.004 0.000 1.361 182 M HN 0.288 nan 8.290 nan 0.000 0.408 183 E N 0.630 120.829 120.200 -0.002 0.000 2.077 183 E HA -0.215 4.123 4.350 -0.020 0.000 0.193 183 E C 1.701 178.299 176.600 -0.004 0.000 0.989 183 E CA 1.174 57.572 56.400 -0.005 0.000 0.800 183 E CB 0.073 29.771 29.700 -0.004 0.000 0.746 183 E HN 0.462 nan 8.360 nan 0.000 0.452 184 N N 1.021 119.720 118.700 -0.001 0.000 2.188 184 N HA -0.135 4.593 4.740 -0.020 0.000 0.184 184 N C 1.360 176.869 175.510 -0.001 0.000 1.018 184 N CA 1.229 54.278 53.050 -0.001 0.000 0.858 184 N CB -0.326 38.161 38.487 0.000 0.000 0.989 184 N HN 0.232 nan 8.380 nan 0.000 0.426 185 D N 1.129 121.529 120.400 0.001 0.000 2.116 185 D HA -0.119 4.509 4.640 -0.020 0.000 0.193 185 D C 1.840 178.141 176.300 0.001 0.000 0.998 185 D CA 1.320 55.322 54.000 0.002 0.000 0.836 185 D CB -0.354 40.449 40.800 0.006 0.000 0.951 185 D HN 0.231 nan 8.370 nan 0.000 0.449 186 A N 0.920 123.739 122.820 -0.001 0.000 1.877 186 A HA -0.204 4.104 4.320 -0.020 0.000 0.216 186 A C 2.081 179.661 177.584 -0.007 0.000 1.186 186 A CA 1.599 53.633 52.037 -0.006 0.000 0.620 186 A CB -0.403 18.588 19.000 -0.014 0.000 0.822 186 A HN 0.149 nan 8.150 nan 0.000 0.443 187 K N -0.899 119.497 120.400 -0.007 0.000 2.097 187 K HA -0.148 4.159 4.320 -0.020 0.000 0.206 187 K C 2.394 178.992 176.600 -0.002 0.000 1.049 187 K CA 1.523 57.808 56.287 -0.005 0.000 0.933 187 K CB -0.155 32.343 32.500 -0.003 0.000 0.717 187 K HN 0.489 nan 8.250 nan 0.000 0.442 188 R N 1.062 121.561 120.500 -0.001 0.000 2.073 188 R HA -0.034 4.294 4.340 -0.020 0.000 0.229 188 R C 2.118 178.418 176.300 -0.000 0.000 1.120 188 R CA 1.074 57.173 56.100 -0.001 0.000 0.967 188 R CB -0.079 30.221 30.300 -0.001 0.000 0.862 188 R HN 0.111 nan 8.270 nan 0.000 0.436 189 I N 0.545 121.115 120.570 -0.000 0.000 2.353 189 I HA -0.142 4.016 4.170 -0.020 0.000 0.248 189 I C 0.671 176.788 176.117 0.000 0.000 1.119 189 I CA 0.685 61.985 61.300 0.001 0.000 1.417 189 I CB -0.002 38.000 38.000 0.004 0.000 1.078 189 I HN 0.118 nan 8.210 nan 0.000 0.421 190 N N 0.340 119.039 118.700 -0.001 0.000 2.762 190 N HA 0.201 4.929 4.740 -0.020 0.000 0.252 190 N C -2.118 173.392 175.510 -0.000 0.000 1.269 190 N CA -1.866 51.183 53.050 -0.001 0.000 0.799 190 N CB 1.032 39.516 38.487 -0.005 0.000 1.173 190 N HN -0.164 nan 8.380 nan 0.000 0.516 191 P HA -0.018 nan 4.420 nan 0.000 0.221 191 P C 0.259 177.564 177.300 0.009 0.000 1.145 191 P CA 1.020 64.123 63.100 0.004 0.000 0.795 191 P CB 0.499 32.201 31.700 0.004 0.000 0.775 192 D N -1.164 119.243 120.400 0.011 0.000 2.333 192 D HA 0.094 4.722 4.640 -0.020 0.000 0.208 192 D C 1.002 177.320 176.300 0.030 0.000 0.984 192 D CA 0.284 54.296 54.000 0.021 0.000 0.873 192 D CB -0.262 40.551 40.800 0.021 0.000 0.935 192 D HN 0.082 nan 8.370 nan 0.000 0.521 193 A N 1.038 123.867 122.820 0.015 0.000 2.351 193 A HA 0.199 4.507 4.320 -0.020 0.000 0.257 193 A C 0.512 178.095 177.584 -0.002 0.000 1.087 193 A CA -0.305 51.734 52.037 0.004 0.000 0.798 193 A CB 0.698 19.681 19.000 -0.028 0.000 1.033 193 A HN -0.174 nan 8.150 nan 0.000 0.488 194 E N 0.440 120.629 120.200 -0.019 0.000 2.313 194 E HA 0.400 4.738 4.350 -0.020 0.000 0.276 194 E C -0.886 175.655 176.600 -0.099 0.000 1.031 194 E CA -0.120 56.258 56.400 -0.036 0.000 0.857 194 E CB 1.424 31.121 29.700 -0.005 0.000 1.040 194 E HN 0.274 nan 8.360 nan 0.000 0.408 195 V N 3.319 123.196 119.914 -0.061 0.000 2.444 195 V HA 0.308 4.416 4.120 -0.020 0.000 0.294 195 V C -0.200 175.863 176.094 -0.052 0.000 1.022 195 V CA -0.809 61.453 62.300 -0.064 0.000 0.850 195 V CB 1.919 33.719 31.823 -0.037 0.000 0.992 195 V HN 0.338 nan 8.190 nan 0.000 0.426 196 V N 6.208 126.083 119.914 -0.064 0.000 2.487 196 V HA 0.478 4.585 4.120 -0.020 0.000 0.298 196 V C -0.225 175.854 176.094 -0.025 0.000 1.028 196 V CA -0.587 61.687 62.300 -0.043 0.000 0.860 196 V CB 1.985 33.774 31.823 -0.057 0.000 0.991 196 V HN 0.665 nan 8.190 nan 0.000 0.427 197 L N 5.677 126.895 121.223 -0.009 0.000 2.281 197 L HA 0.552 4.880 4.340 -0.020 0.000 0.285 197 L C -0.567 176.311 176.870 0.013 0.000 1.074 197 L CA -0.202 54.639 54.840 0.001 0.000 0.817 197 L CB 1.211 43.272 42.059 0.003 0.000 1.168 197 L HN 0.458 nan 8.230 nan 0.000 0.434 198 L N 3.128 124.362 121.223 0.017 0.000 2.401 198 L HA 0.614 4.942 4.340 -0.020 0.000 0.266 198 L C -0.601 176.284 176.870 0.025 0.000 0.991 198 L CA 0.038 54.900 54.840 0.036 0.000 0.818 198 L CB 2.376 44.465 42.059 0.049 0.000 1.321 198 L HN 0.482 nan 8.230 nan 0.000 0.413 199 S N 4.112 119.829 115.700 0.028 0.000 2.659 199 S HA 0.479 4.937 4.470 -0.020 0.000 0.312 199 S C 0.533 175.130 174.600 -0.005 0.000 1.114 199 S CA -0.594 57.611 58.200 0.008 0.000 1.063 199 S CB 0.740 63.942 63.200 0.003 0.000 0.996 199 S HN 0.736 nan 8.310 nan 0.000 0.478 200 L N 4.527 125.735 121.223 -0.025 0.000 2.610 200 L HA 0.197 4.525 4.340 -0.020 0.000 0.232 200 L C 2.272 179.092 176.870 -0.082 0.000 1.149 200 L CA 0.421 55.217 54.840 -0.074 0.000 0.872 200 L CB -0.106 41.906 42.059 -0.079 0.000 0.992 200 L HN 0.654 nan 8.230 nan 0.000 0.447 201 K N 0.155 120.525 120.400 -0.050 0.000 2.078 201 K HA -0.095 4.212 4.320 -0.020 0.000 0.203 201 K C 2.116 178.692 176.600 -0.041 0.000 1.043 201 K CA 1.585 57.846 56.287 -0.044 0.000 0.960 201 K CB 0.096 32.579 32.500 -0.029 0.000 0.761 201 K HN 0.239 nan 8.250 nan 0.000 0.448 202 T N -1.301 113.236 114.554 -0.027 0.000 3.067 202 T HA 0.054 4.392 4.350 -0.020 0.000 0.257 202 T C 1.052 175.741 174.700 -0.018 0.000 1.105 202 T CA 0.517 62.606 62.100 -0.018 0.000 1.104 202 T CB 0.138 69.004 68.868 -0.004 0.000 0.925 202 T HN 0.255 nan 8.240 nan 0.000 0.498 203 M N -0.204 119.379 119.600 -0.028 0.000 2.939 203 M HA -0.145 4.323 4.480 -0.020 0.000 0.194 203 M C 0.078 176.417 176.300 0.066 0.000 0.617 203 M CA 0.560 55.848 55.300 -0.020 0.000 0.734 203 M CB -2.569 29.990 32.600 -0.069 0.000 2.637 203 M HN 0.694 nan 8.290 nan 0.000 0.316 204 E N 0.610 120.839 120.200 0.048 0.000 2.417 204 E HA 0.324 4.662 4.350 -0.020 0.000 0.261 204 E C 1.479 178.126 176.600 0.078 0.000 1.000 204 E CA 1.233 57.668 56.400 0.058 0.000 0.919 204 E CB 0.225 29.945 29.700 0.034 0.000 0.955 204 E HN 0.523 nan 8.360 nan 0.000 0.455 205 G N 4.270 113.122 108.800 0.086 0.000 2.217 205 G HA2 -0.345 3.603 3.960 -0.020 0.000 0.246 205 G HA3 -0.345 3.603 3.960 -0.020 0.000 0.246 205 G C 0.462 175.428 174.900 0.110 0.000 0.990 205 G CA 0.208 45.353 45.100 0.075 0.000 0.627 205 G HN 0.646 nan 8.290 nan 0.000 0.522 206 F N 2.072 122.020 119.950 -0.003 0.000 2.171 206 F HA 0.044 4.559 4.527 -0.020 0.000 0.300 206 F C 2.154 177.959 175.800 0.009 0.000 1.090 206 F CA 2.160 60.158 58.000 -0.003 0.000 1.293 206 F CB -0.292 38.705 39.000 -0.005 0.000 1.013 206 F HN 0.245 nan 8.300 nan 0.000 0.486 207 D N 0.056 120.460 120.400 0.006 0.000 2.158 207 D HA -0.213 4.415 4.640 -0.020 0.000 0.197 207 D C 1.982 178.221 176.300 -0.103 0.000 0.995 207 D CA 1.466 55.428 54.000 -0.063 0.000 0.846 207 D CB -0.012 40.798 40.800 0.017 0.000 0.941 207 D HN 0.077 nan 8.370 nan 0.000 0.456 208 K N -0.102 120.261 120.400 -0.062 0.000 2.155 208 K HA -0.008 4.300 4.320 -0.020 0.000 0.203 208 K C 2.227 178.792 176.600 -0.059 0.000 1.052 208 K CA 0.387 56.651 56.287 -0.039 0.000 0.948 208 K CB -0.486 32.007 32.500 -0.012 0.000 0.728 208 K HN 0.210 nan 8.250 nan 0.000 0.448 209 V N 1.815 121.639 119.914 -0.150 0.000 2.323 209 V HA -0.177 3.931 4.120 -0.020 0.000 0.244 209 V C 2.460 178.432 176.094 -0.203 0.000 1.041 209 V CA 1.252 63.450 62.300 -0.171 0.000 1.025 209 V CB -0.558 31.133 31.823 -0.219 0.000 0.656 209 V HN 0.132 nan 8.190 nan 0.000 0.451 210 L N 0.067 121.047 121.223 -0.405 0.000 2.042 210 L HA -0.253 4.075 4.340 -0.020 0.000 0.210 210 L C 2.658 179.460 176.870 -0.113 0.000 1.076 210 L CA 2.160 56.822 54.840 -0.298 0.000 0.749 210 L CB -0.597 41.258 42.059 -0.341 0.000 0.893 210 L HN 0.461 nan 8.230 nan 0.000 0.432 211 E N 0.106 120.264 120.200 -0.071 0.000 2.058 211 E HA -0.300 4.038 4.350 -0.020 0.000 0.194 211 E C 2.171 178.787 176.600 0.026 0.000 0.997 211 E CA 1.656 58.050 56.400 -0.008 0.000 0.801 211 E CB -0.181 29.524 29.700 0.009 0.000 0.746 211 E HN 0.393 nan 8.360 nan 0.000 0.450 212 F N 1.365 121.268 119.950 -0.078 0.000 2.095 212 F HA -0.228 4.285 4.527 -0.022 0.000 0.298 212 F C 1.996 177.782 175.800 -0.023 0.000 1.104 212 F CA 1.282 59.255 58.000 -0.045 0.000 1.232 212 F CB -0.128 38.835 39.000 -0.062 0.000 0.987 212 F HN 0.049 nan 8.300 nan 0.000 0.475 213 I N 0.660 121.179 120.570 -0.086 0.000 2.163 213 I HA -0.254 3.904 4.170 -0.020 0.000 0.243 213 I C 2.383 178.432 176.117 -0.113 0.000 1.085 213 I CA 1.478 62.642 61.300 -0.227 0.000 1.347 213 I CB -1.488 36.352 38.000 -0.267 0.000 1.044 213 I HN 0.245 nan 8.210 nan 0.000 0.408 214 E N 0.784 120.944 120.200 -0.067 0.000 2.077 214 E HA -0.239 4.099 4.350 -0.020 0.000 0.193 214 E C 2.157 178.736 176.600 -0.034 0.000 0.989 214 E CA 0.971 57.370 56.400 -0.002 0.000 0.800 214 E CB -0.254 29.471 29.700 0.042 0.000 0.746 214 E HN 0.466 nan 8.360 nan 0.000 0.452 215 K N 0.845 121.195 120.400 -0.082 0.000 2.063 215 K HA -0.119 4.189 4.320 -0.020 0.000 0.208 215 K C 2.307 178.817 176.600 -0.150 0.000 1.048 215 K CA 1.547 57.774 56.287 -0.101 0.000 0.928 215 K CB 0.036 32.475 32.500 -0.102 0.000 0.713 215 K HN -0.090 nan 8.250 nan 0.000 0.442 216 S N 0.337 115.885 115.700 -0.253 0.000 2.368 216 S HA -0.119 4.339 4.470 -0.020 0.000 0.225 216 S C 1.946 176.461 174.600 -0.142 0.000 1.030 216 S CA 1.338 59.393 58.200 -0.241 0.000 0.999 216 S CB -0.184 62.860 63.200 -0.261 0.000 0.844 216 S HN 0.138 nan 8.310 nan 0.000 0.459 217 V N 2.285 122.160 119.914 -0.066 0.000 2.295 217 V HA -0.165 3.943 4.120 -0.020 0.000 0.246 217 V C 2.399 178.453 176.094 -0.067 0.000 1.049 217 V CA 1.483 63.737 62.300 -0.077 0.000 1.024 217 V CB -0.486 31.313 31.823 -0.039 0.000 0.648 217 V HN 0.345 nan 8.190 nan 0.000 0.447 218 K N 0.626 121.003 120.400 -0.038 0.000 2.211 218 K HA -0.169 4.139 4.320 -0.020 0.000 0.203 218 K C 1.970 178.544 176.600 -0.044 0.000 1.050 218 K CA 1.587 57.859 56.287 -0.025 0.000 0.945 218 K CB -0.353 32.141 32.500 -0.010 0.000 0.732 218 K HN 0.858 nan 8.250 nan 0.000 0.451 219 E N 0.401 120.561 120.200 -0.066 0.000 2.442 219 E HA 0.016 4.354 4.350 -0.020 0.000 0.195 219 E C 0.083 176.646 176.600 -0.061 0.000 1.030 219 E CA -0.098 56.267 56.400 -0.059 0.000 0.869 219 E CB 0.077 29.740 29.700 -0.062 0.000 0.857 219 E HN -0.238 nan 8.360 nan 0.000 0.505 220 V N 3.000 122.858 119.914 -0.093 0.000 2.584 220 V HA -0.132 3.976 4.120 -0.020 0.000 0.303 220 V C 0.461 176.531 176.094 -0.040 0.000 1.035 220 V CA 1.037 63.281 62.300 -0.094 0.000 1.172 220 V CB -0.637 31.055 31.823 -0.217 0.000 0.896 220 V HN 0.572 nan 8.190 nan 0.000 0.486 221 K N 0.000 120.397 120.400 -0.005 0.000 2.780 221 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 221 K CA 0.000 56.288 56.287 0.002 0.000 0.838 221 K CB 0.000 32.503 32.500 0.005 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543