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_B DATA FIRST_RESID 12 DATA SEQUENCE DILKANKRLA DKNRKLLNKH GVVAFDFMGA IGSGKTLLIE KLIDNLKDKY DATA SEQUENCE KIACIAGDVI AKFDAERMEK HGAKVVPLNT GKEcHLDAHL VGHALEDLNL DATA SEQUENCE DEIDLLFIEN VGNLIcPADF DLGTHKRIVV ISTTEGDDTI EKHPGIMKTA DATA SEQUENCE DLIVINKIDL ADAVGADIKK MENDAKRINP DAEVVLLSLK TMEGFDKVLE DATA SEQUENCE FIEKSVKEV 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.309 176.300 0.015 0.000 2.045 12 D CA 0.000 54.003 54.000 0.005 0.000 0.868 12 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 13 I N 2.982 123.572 120.570 0.032 0.000 2.584 13 I HA 0.151 4.323 4.170 0.004 0.000 0.255 13 I C 1.662 177.805 176.117 0.044 0.000 1.145 13 I CA 0.796 62.142 61.300 0.076 0.000 1.462 13 I CB 0.041 38.132 38.000 0.152 0.000 1.102 13 I HN 0.616 nan 8.210 nan 0.000 0.433 14 L N 0.036 121.227 121.223 -0.054 0.000 2.109 14 L HA -0.170 4.173 4.340 0.004 0.000 0.207 14 L C 2.476 179.284 176.870 -0.103 0.000 1.086 14 L CA 1.208 55.944 54.840 -0.174 0.000 0.760 14 L CB -0.621 41.302 42.059 -0.228 0.000 0.910 14 L HN 0.179 nan 8.230 nan 0.000 0.437 15 K N 0.544 120.909 120.400 -0.057 0.000 2.057 15 K HA -0.176 4.147 4.320 0.004 0.000 0.207 15 K C 2.137 178.726 176.600 -0.018 0.000 1.049 15 K CA 1.352 57.616 56.287 -0.038 0.000 0.931 15 K CB -0.071 32.413 32.500 -0.027 0.000 0.714 15 K HN 0.249 nan 8.250 nan 0.000 0.440 16 A N 1.089 123.909 122.820 -0.000 0.000 1.933 16 A HA -0.208 4.115 4.320 0.004 0.000 0.218 16 A C 1.850 179.455 177.584 0.036 0.000 1.175 16 A CA 1.944 53.991 52.037 0.016 0.000 0.628 16 A CB -0.792 18.221 19.000 0.023 0.000 0.814 16 A HN 0.525 nan 8.150 nan 0.000 0.444 17 N N -0.177 118.556 118.700 0.055 0.000 2.106 17 N HA -0.182 4.561 4.740 0.004 0.000 0.188 17 N C 1.759 177.294 175.510 0.042 0.000 1.029 17 N CA 1.909 55.017 53.050 0.096 0.000 0.848 17 N CB -0.264 38.314 38.487 0.151 0.000 1.007 17 N HN 0.513 nan 8.380 nan 0.000 0.423 18 K N 0.581 120.976 120.400 -0.009 0.000 2.063 18 K HA -0.189 4.133 4.320 0.004 0.000 0.208 18 K C 2.236 178.829 176.600 -0.011 0.000 1.048 18 K CA 1.105 57.378 56.287 -0.023 0.000 0.928 18 K CB -0.162 32.311 32.500 -0.045 0.000 0.713 18 K HN 0.117 nan 8.250 nan 0.000 0.442 19 R N 0.596 121.093 120.500 -0.005 0.000 2.094 19 R HA -0.153 4.190 4.340 0.004 0.000 0.239 19 R C 2.302 178.604 176.300 0.003 0.000 1.137 19 R CA 1.941 58.039 56.100 -0.003 0.000 0.943 19 R CB -0.325 29.975 30.300 -0.000 0.000 0.850 19 R HN 0.259 nan 8.270 nan 0.000 0.433 20 L N -0.129 121.105 121.223 0.018 0.000 2.217 20 L HA -0.057 4.285 4.340 0.004 0.000 0.211 20 L C 2.654 179.533 176.870 0.016 0.000 1.107 20 L CA 0.881 55.735 54.840 0.024 0.000 0.783 20 L CB -0.467 41.625 42.059 0.055 0.000 0.919 20 L HN 0.343 nan 8.230 nan 0.000 0.442 21 A N 0.216 123.046 122.820 0.016 0.000 1.873 21 A HA -0.216 4.106 4.320 0.004 0.000 0.215 21 A C 1.923 179.489 177.584 -0.030 0.000 1.186 21 A CA 1.887 53.923 52.037 -0.002 0.000 0.616 21 A CB -0.471 18.528 19.000 -0.001 0.000 0.823 21 A HN 0.316 nan 8.150 nan 0.000 0.442 22 D N -0.479 119.904 120.400 -0.028 0.000 2.117 22 D HA -0.151 4.491 4.640 0.004 0.000 0.197 22 D C 1.869 178.152 176.300 -0.029 0.000 0.987 22 D CA 1.586 55.565 54.000 -0.036 0.000 0.829 22 D CB -0.249 40.535 40.800 -0.028 0.000 0.961 22 D HN 0.589 nan 8.370 nan 0.000 0.460 23 K N 0.512 120.902 120.400 -0.017 0.000 2.026 23 K HA -0.153 4.170 4.320 0.004 0.000 0.208 23 K C 1.784 178.377 176.600 -0.012 0.000 1.048 23 K CA 1.197 57.477 56.287 -0.010 0.000 0.929 23 K CB 0.124 32.620 32.500 -0.007 0.000 0.713 23 K HN -0.068 nan 8.250 nan 0.000 0.439 24 N N 0.738 119.427 118.700 -0.018 0.000 2.069 24 N HA -0.197 4.546 4.740 0.004 0.000 0.191 24 N C 1.793 177.283 175.510 -0.033 0.000 1.031 24 N CA 1.333 54.370 53.050 -0.021 0.000 0.852 24 N CB -0.300 38.174 38.487 -0.022 0.000 1.018 24 N HN 0.227 nan 8.380 nan 0.000 0.423 25 R N 1.066 121.524 120.500 -0.070 0.000 2.081 25 R HA -0.023 4.320 4.340 0.004 0.000 0.235 25 R C 2.068 178.339 176.300 -0.048 0.000 1.131 25 R CA 1.312 57.335 56.100 -0.128 0.000 0.960 25 R CB -0.015 30.170 30.300 -0.192 0.000 0.856 25 R HN 0.146 nan 8.270 nan 0.000 0.436 26 K N 0.065 120.452 120.400 -0.021 0.000 2.057 26 K HA -0.174 4.148 4.320 0.004 0.000 0.207 26 K C 1.978 178.600 176.600 0.037 0.000 1.049 26 K CA 1.374 57.665 56.287 0.007 0.000 0.931 26 K CB -0.137 32.364 32.500 0.001 0.000 0.714 26 K HN 0.108 nan 8.250 nan 0.000 0.440 27 L N 1.164 122.416 121.223 0.049 0.000 2.056 27 L HA -0.112 4.231 4.340 0.004 0.000 0.207 27 L C 1.821 178.791 176.870 0.167 0.000 1.078 27 L CA 1.480 56.386 54.840 0.110 0.000 0.749 27 L CB -0.263 41.843 42.059 0.078 0.000 0.901 27 L HN 0.185 nan 8.230 nan 0.000 0.433 28 L N -0.524 120.764 121.223 0.107 0.000 2.046 28 L HA -0.218 4.124 4.340 0.004 0.000 0.208 28 L C 2.190 179.155 176.870 0.158 0.000 1.077 28 L CA 1.847 56.768 54.840 0.134 0.000 0.747 28 L CB -0.780 41.352 42.059 0.122 0.000 0.896 28 L HN 0.399 nan 8.230 nan 0.000 0.432 29 N N -0.150 118.634 118.700 0.139 0.000 2.166 29 N HA -0.232 4.511 4.740 0.004 0.000 0.186 29 N C 1.829 177.366 175.510 0.045 0.000 1.019 29 N CA 0.965 54.077 53.050 0.102 0.000 0.856 29 N CB -0.063 38.480 38.487 0.093 0.000 0.993 29 N HN 0.260 nan 8.380 nan 0.000 0.426 30 K N 0.549 120.967 120.400 0.029 0.000 2.097 30 K HA -0.132 4.190 4.320 0.004 0.000 0.206 30 K C 0.922 177.404 176.600 -0.196 0.000 1.049 30 K CA 1.190 57.426 56.287 -0.085 0.000 0.933 30 K CB 0.081 32.517 32.500 -0.107 0.000 0.717 30 K HN 0.410 nan 8.250 nan 0.000 0.442 31 H N -1.222 117.858 119.070 0.018 0.000 2.520 31 H HA 0.128 4.686 4.556 0.005 0.000 0.284 31 H C 0.584 175.921 175.328 0.015 0.000 1.037 31 H CA 0.592 56.650 56.048 0.016 0.000 1.168 31 H CB 0.864 30.635 29.762 0.016 0.000 1.497 31 H HN 0.509 nan 8.280 nan 0.000 0.547 32 G N 1.611 110.460 108.800 0.082 0.000 2.221 32 G HA2 -0.272 3.691 3.960 0.004 0.000 0.265 32 G HA3 -0.272 3.691 3.960 0.004 0.000 0.265 32 G C 0.080 175.004 174.900 0.040 0.000 1.041 32 G CA 0.422 45.549 45.100 0.044 0.000 0.807 32 G HN 0.215 nan 8.290 nan 0.000 0.502 33 V N -0.027 119.923 119.914 0.059 0.000 2.427 33 V HA 0.599 4.721 4.120 0.004 0.000 0.286 33 V C 0.644 176.731 176.094 -0.011 0.000 1.034 33 V CA -0.864 61.457 62.300 0.036 0.000 0.893 33 V CB 1.957 33.816 31.823 0.061 0.000 0.982 33 V HN 0.249 nan 8.190 nan 0.000 0.452 34 V N 3.959 123.821 119.914 -0.087 0.000 2.398 34 V HA 0.785 4.908 4.120 0.004 0.000 0.286 34 V C 0.379 176.442 176.094 -0.052 0.000 1.026 34 V CA -0.383 61.781 62.300 -0.227 0.000 0.868 34 V CB 1.405 33.045 31.823 -0.305 0.000 0.982 34 V HN 1.011 nan 8.190 nan 0.000 0.443 35 A N 5.021 127.857 122.820 0.027 0.000 2.350 35 A HA 0.939 5.262 4.320 0.004 0.000 0.324 35 A C -1.204 176.244 177.584 -0.226 0.000 1.118 35 A CA -0.378 51.678 52.037 0.032 0.000 0.783 35 A CB 0.890 19.939 19.000 0.081 0.000 1.236 35 A HN 0.622 nan 8.150 nan 0.000 0.457 36 F N 0.896 120.980 119.950 0.224 0.000 2.529 36 F HA 0.390 4.920 4.527 0.004 0.000 0.320 36 F C -0.125 175.727 175.800 0.088 0.000 1.118 36 F CA -0.579 57.492 58.000 0.118 0.000 0.915 36 F CB 2.245 41.314 39.000 0.115 0.000 1.161 36 F HN 0.546 nan 8.300 nan 0.000 0.445 37 D N 3.248 123.707 120.400 0.099 0.000 2.412 37 D HA 0.253 4.895 4.640 0.004 0.000 0.224 37 D C -1.161 175.129 176.300 -0.017 0.000 1.093 37 D CA -0.271 53.791 54.000 0.103 0.000 0.850 37 D CB 0.270 41.114 40.800 0.073 0.000 1.046 37 D HN 0.171 nan 8.370 nan 0.000 0.507 38 F N 3.993 124.020 119.950 0.128 0.000 2.375 38 F HA 0.351 4.880 4.527 0.004 0.000 0.362 38 F C 0.784 176.612 175.800 0.047 0.000 1.129 38 F CA -0.457 57.583 58.000 0.065 0.000 1.154 38 F CB 0.618 39.634 39.000 0.026 0.000 1.205 38 F HN 0.095 nan 8.300 nan 0.000 0.513 39 M N 1.904 121.592 119.600 0.147 0.000 2.706 39 M HA 0.830 5.312 4.480 0.004 0.000 0.304 39 M C 0.417 176.761 176.300 0.074 0.000 1.217 39 M CA -0.504 54.855 55.300 0.099 0.000 0.922 39 M CB 2.202 34.839 32.600 0.061 0.000 1.637 39 M HN 0.697 nan 8.290 nan 0.000 0.492 40 G N -0.346 108.478 108.800 0.040 0.000 2.342 40 G HA2 0.605 4.568 3.960 0.004 0.000 0.297 40 G HA3 0.605 4.568 3.960 0.004 0.000 0.297 40 G C -1.716 173.172 174.900 -0.020 0.000 1.313 40 G CA -0.323 44.782 45.100 0.009 0.000 0.830 40 G HN 0.889 nan 8.290 nan 0.000 0.506 41 A N -0.846 121.949 122.820 -0.043 0.000 2.372 41 A HA 0.718 5.041 4.320 0.004 0.000 0.271 41 A C 0.027 177.590 177.584 -0.034 0.000 1.470 41 A CA -0.168 51.833 52.037 -0.060 0.000 0.827 41 A CB -0.193 18.762 19.000 -0.074 0.000 1.405 41 A HN 0.865 nan 8.150 nan 0.000 0.536 42 I N -0.225 120.323 120.570 -0.035 0.000 2.352 42 I HA 0.459 4.632 4.170 0.004 0.000 0.290 42 I C 1.270 177.368 176.117 -0.031 0.000 1.036 42 I CA 1.406 62.688 61.300 -0.030 0.000 1.336 42 I CB 0.451 38.432 38.000 -0.031 0.000 1.407 42 I HN 0.975 nan 8.210 nan 0.000 0.497 43 G N 3.631 112.413 108.800 -0.031 0.000 2.148 43 G HA2 -0.320 3.643 3.960 0.004 0.000 0.254 43 G HA3 -0.320 3.643 3.960 0.004 0.000 0.254 43 G C 1.188 176.073 174.900 -0.025 0.000 0.981 43 G CA 0.585 45.666 45.100 -0.032 0.000 0.670 43 G HN 0.557 nan 8.290 nan 0.000 0.528 44 S N -0.628 115.060 115.700 -0.020 0.000 2.419 44 S HA 0.263 4.735 4.470 0.004 0.000 0.235 44 S C 2.127 176.720 174.600 -0.012 0.000 1.019 44 S CA 2.001 60.193 58.200 -0.014 0.000 0.982 44 S CB -0.156 63.038 63.200 -0.009 0.000 0.789 44 S HN 2.256 nan 8.310 nan 0.000 0.490 45 G N 0.466 109.256 108.800 -0.016 0.000 2.148 45 G HA2 -0.132 3.831 3.960 0.004 0.000 0.120 45 G HA3 -0.132 3.831 3.960 0.004 0.000 0.120 45 G C 0.568 175.445 174.900 -0.038 0.000 1.034 45 G CA 0.106 45.191 45.100 -0.025 0.000 0.710 45 G HN 0.375 nan 8.290 nan 0.000 0.495 46 K N -0.086 120.294 120.400 -0.032 0.000 2.009 46 K HA -0.094 4.228 4.320 0.004 0.000 0.210 46 K C 2.518 179.014 176.600 -0.173 0.000 1.049 46 K CA 1.998 58.247 56.287 -0.063 0.000 0.929 46 K CB -0.303 32.195 32.500 -0.004 0.000 0.714 46 K HN 0.308 nan 8.250 nan 0.000 0.440 47 T N 1.995 116.479 114.554 -0.118 0.000 2.737 47 T HA -0.118 4.235 4.350 0.004 0.000 0.265 47 T C 1.783 176.392 174.700 -0.152 0.000 1.038 47 T CA 0.943 62.966 62.100 -0.127 0.000 1.144 47 T CB -0.254 68.582 68.868 -0.054 0.000 0.866 47 T HN 0.051 nan 8.240 nan 0.000 0.434 48 L N 1.129 122.285 121.223 -0.112 0.000 2.079 48 L HA 0.008 4.350 4.340 0.004 0.000 0.210 48 L C 2.139 178.918 176.870 -0.151 0.000 1.081 48 L CA 1.380 56.150 54.840 -0.116 0.000 0.752 48 L CB -0.854 41.160 42.059 -0.075 0.000 0.896 48 L HN 0.180 nan 8.230 nan 0.000 0.433 49 L N -0.686 120.451 121.223 -0.143 0.000 2.017 49 L HA -0.172 4.171 4.340 0.004 0.000 0.208 49 L C 2.340 179.057 176.870 -0.256 0.000 1.073 49 L CA 1.823 56.591 54.840 -0.120 0.000 0.745 49 L CB -0.553 41.457 42.059 -0.082 0.000 0.894 49 L HN 0.274 nan 8.230 nan 0.000 0.432 50 I N -0.467 119.825 120.570 -0.463 0.000 2.226 50 I HA -0.297 3.876 4.170 0.004 0.000 0.245 50 I C 2.421 178.348 176.117 -0.317 0.000 1.100 50 I CA 1.428 62.387 61.300 -0.567 0.000 1.374 50 I CB -0.371 37.273 38.000 -0.594 0.000 1.057 50 I HN 0.358 nan 8.210 nan 0.000 0.413 51 E N 0.766 120.769 120.200 -0.327 0.000 2.070 51 E HA -0.248 4.105 4.350 0.004 0.000 0.197 51 E C 2.171 178.476 176.600 -0.491 0.000 1.004 51 E CA 1.170 57.233 56.400 -0.563 0.000 0.805 51 E CB -0.029 29.320 29.700 -0.586 0.000 0.744 51 E HN 0.382 nan 8.360 nan 0.000 0.451 52 K N 0.535 120.761 120.400 -0.291 0.000 2.057 52 K HA -0.094 4.229 4.320 0.004 0.000 0.206 52 K C 2.308 178.929 176.600 0.034 0.000 1.050 52 K CA 0.722 56.871 56.287 -0.230 0.000 0.935 52 K CB -0.328 31.913 32.500 -0.432 0.000 0.715 52 K HN 0.200 nan 8.250 nan 0.000 0.439 53 L N 0.770 122.062 121.223 0.115 0.000 2.046 53 L HA -0.159 4.184 4.340 0.004 0.000 0.208 53 L C 2.462 179.465 176.870 0.221 0.000 1.077 53 L CA 0.986 55.932 54.840 0.177 0.000 0.747 53 L CB -0.469 41.499 42.059 -0.152 0.000 0.896 53 L HN 0.076 nan 8.230 nan 0.000 0.432 54 I N -0.194 120.476 120.570 0.165 0.000 2.127 54 I HA -0.323 3.850 4.170 0.004 0.000 0.241 54 I C 2.143 178.355 176.117 0.159 0.000 1.075 54 I CA 1.357 62.776 61.300 0.200 0.000 1.334 54 I CB -0.476 37.606 38.000 0.137 0.000 1.040 54 I HN 0.252 nan 8.210 nan 0.000 0.405 55 D N 0.851 121.313 120.400 0.103 0.000 2.158 55 D HA -0.181 4.461 4.640 0.004 0.000 0.197 55 D C 1.862 178.237 176.300 0.125 0.000 0.995 55 D CA 1.468 55.541 54.000 0.122 0.000 0.846 55 D CB -0.461 40.391 40.800 0.087 0.000 0.941 55 D HN 0.373 nan 8.370 nan 0.000 0.456 56 N N -0.821 117.976 118.700 0.162 0.000 2.376 56 N HA 0.091 4.834 4.740 0.004 0.000 0.177 56 N C 1.434 177.059 175.510 0.191 0.000 1.024 56 N CA 0.324 53.489 53.050 0.192 0.000 0.893 56 N CB 0.251 38.922 38.487 0.306 0.000 0.980 56 N HN 0.134 nan 8.380 nan 0.000 0.439 57 L N 0.239 121.595 121.223 0.222 0.000 2.638 57 L HA 0.173 4.516 4.340 0.004 0.000 0.232 57 L C 1.804 178.818 176.870 0.240 0.000 1.099 57 L CA 0.062 55.066 54.840 0.274 0.000 0.883 57 L CB 0.053 42.319 42.059 0.344 0.000 1.136 57 L HN 0.154 nan 8.230 nan 0.000 0.492 58 K N -0.556 119.949 120.400 0.176 0.000 2.283 58 K HA -0.136 4.186 4.320 0.004 0.000 0.202 58 K C 0.829 177.480 176.600 0.085 0.000 1.048 58 K CA 1.369 57.736 56.287 0.133 0.000 0.948 58 K CB -0.124 32.446 32.500 0.116 0.000 0.742 58 K HN 0.115 nan 8.250 nan 0.000 0.458 59 D N 1.452 121.892 120.400 0.067 0.000 2.144 59 D HA -0.107 4.536 4.640 0.004 0.000 0.200 59 D C 1.747 178.031 176.300 -0.027 0.000 0.978 59 D CA 1.148 55.162 54.000 0.023 0.000 0.833 59 D CB 0.114 40.928 40.800 0.023 0.000 0.961 59 D HN 0.359 nan 8.370 nan 0.000 0.470 60 K N -1.253 119.111 120.400 -0.060 0.000 2.202 60 K HA 0.007 4.329 4.320 0.004 0.000 0.201 60 K C -0.149 176.205 176.600 -0.410 0.000 1.051 60 K CA 0.350 56.473 56.287 -0.274 0.000 0.977 60 K CB 0.440 32.708 32.500 -0.388 0.000 0.792 60 K HN 0.048 nan 8.250 nan 0.000 0.469 61 Y N 0.882 121.197 120.300 0.025 0.000 2.485 61 Y HA 0.316 4.869 4.550 0.005 0.000 0.345 61 Y C -0.684 175.217 175.900 0.001 0.000 0.998 61 Y CA -1.158 56.948 58.100 0.010 0.000 1.059 61 Y CB 1.653 40.117 38.460 0.007 0.000 1.234 61 Y HN -0.307 nan 8.280 nan 0.000 0.461 62 K N 3.378 123.874 120.400 0.161 0.000 2.316 62 K HA 0.443 4.765 4.320 0.004 0.000 0.289 62 K C -1.098 175.526 176.600 0.040 0.000 1.070 62 K CA 0.109 56.444 56.287 0.080 0.000 0.928 62 K CB 0.427 32.960 32.500 0.055 0.000 1.039 62 K HN 0.464 nan 8.250 nan 0.000 0.480 63 I N 2.518 123.091 120.570 0.005 0.000 2.404 63 I HA 0.420 4.593 4.170 0.004 0.000 0.293 63 I C -0.216 175.861 176.117 -0.067 0.000 0.992 63 I CA -0.696 60.546 61.300 -0.097 0.000 1.149 63 I CB 1.915 39.847 38.000 -0.112 0.000 1.315 63 I HN 0.602 nan 8.210 nan 0.000 0.446 64 A N 5.207 127.965 122.820 -0.104 0.000 2.384 64 A HA 0.865 5.187 4.320 0.004 0.000 0.312 64 A C -1.127 176.447 177.584 -0.017 0.000 1.113 64 A CA -0.425 51.590 52.037 -0.037 0.000 0.779 64 A CB 1.478 20.467 19.000 -0.019 0.000 1.307 64 A HN 0.777 nan 8.150 nan 0.000 0.436 65 C N 0.481 119.809 119.300 0.047 0.000 2.712 65 C HA 0.691 5.154 4.460 0.004 0.000 0.308 65 C C -0.431 174.614 174.990 0.091 0.000 1.201 65 C CA -0.425 58.657 59.018 0.107 0.000 1.554 65 C CB 0.874 28.690 27.740 0.126 0.000 2.117 65 C HN 0.702 nan 8.230 nan 0.000 0.480 66 I N 2.408 123.048 120.570 0.117 0.000 2.389 66 I HA 0.547 4.719 4.170 0.004 0.000 0.288 66 I C 0.212 176.386 176.117 0.095 0.000 0.999 66 I CA -0.058 61.297 61.300 0.091 0.000 1.129 66 I CB 1.283 39.336 38.000 0.088 0.000 1.288 66 I HN 0.775 nan 8.210 nan 0.000 0.444 67 A N 5.065 127.926 122.820 0.069 0.000 2.267 67 A HA 0.755 5.078 4.320 0.004 0.000 0.315 67 A C 0.121 177.737 177.584 0.053 0.000 1.297 67 A CA -0.481 51.594 52.037 0.063 0.000 0.865 67 A CB 0.627 19.661 19.000 0.057 0.000 1.165 67 A HN 0.815 nan 8.150 nan 0.000 0.513 68 G N 1.551 110.384 108.800 0.055 0.000 2.370 68 G HA2 0.558 4.521 3.960 0.004 0.000 0.317 68 G HA3 0.558 4.521 3.960 0.004 0.000 0.317 68 G C -1.133 173.788 174.900 0.035 0.000 1.162 68 G CA -0.154 44.969 45.100 0.038 0.000 0.922 68 G HN 0.651 nan 8.290 nan 0.000 0.454 69 D N 0.928 121.347 120.400 0.032 0.000 2.692 69 D HA 0.171 4.813 4.640 0.004 0.000 0.290 69 D C 1.392 177.712 176.300 0.033 0.000 1.281 69 D CA -0.573 53.447 54.000 0.033 0.000 0.804 69 D CB 1.466 42.299 40.800 0.055 0.000 1.331 69 D HN 0.103 nan 8.370 nan 0.000 0.432 70 V N 0.386 120.318 119.914 0.031 0.000 2.252 70 V HA -0.088 4.035 4.120 0.004 0.000 0.249 70 V C 1.152 177.282 176.094 0.060 0.000 1.056 70 V CA 1.465 63.784 62.300 0.032 0.000 1.022 70 V CB -0.456 31.384 31.823 0.028 0.000 0.641 70 V HN 0.458 nan 8.190 nan 0.000 0.445 71 I N 0.296 120.937 120.570 0.118 0.000 2.412 71 I HA 0.391 4.564 4.170 0.004 0.000 0.279 71 I C 1.133 177.362 176.117 0.186 0.000 1.063 71 I CA -0.166 61.231 61.300 0.163 0.000 1.193 71 I CB 1.122 39.301 38.000 0.298 0.000 1.370 71 I HN 0.090 nan 8.210 nan 0.000 0.479 72 A N 5.809 128.681 122.820 0.086 0.000 2.121 72 A HA -0.157 4.166 4.320 0.004 0.000 0.218 72 A C 2.312 179.930 177.584 0.057 0.000 1.154 72 A CA 1.221 53.302 52.037 0.073 0.000 0.679 72 A CB -0.289 18.733 19.000 0.036 0.000 0.795 72 A HN 0.815 nan 8.150 nan 0.000 0.458 73 K N -1.117 119.274 120.400 -0.014 0.000 2.147 73 K HA -0.129 4.193 4.320 0.004 0.000 0.205 73 K C 1.504 178.049 176.600 -0.092 0.000 1.049 73 K CA 1.576 57.803 56.287 -0.100 0.000 0.936 73 K CB -0.630 31.746 32.500 -0.208 0.000 0.722 73 K HN 0.313 nan 8.250 nan 0.000 0.446 74 F N 2.678 122.629 119.950 0.001 0.000 2.043 74 F HA -0.228 4.302 4.527 0.004 0.000 0.297 74 F C 2.074 177.877 175.800 0.006 0.000 1.121 74 F CA 1.791 59.792 58.000 0.002 0.000 1.199 74 F CB -0.367 38.633 39.000 -0.001 0.000 0.968 74 F HN 0.098 nan 8.300 nan 0.000 0.478 75 D N -0.246 120.278 120.400 0.206 0.000 2.194 75 D HA -0.027 4.616 4.640 0.004 0.000 0.204 75 D C 2.256 178.602 176.300 0.077 0.000 0.964 75 D CA 1.134 55.202 54.000 0.114 0.000 0.846 75 D CB -0.671 40.178 40.800 0.082 0.000 0.962 75 D HN 0.206 nan 8.370 nan 0.000 0.490 76 A N 1.194 124.052 122.820 0.064 0.000 1.883 76 A HA -0.240 4.082 4.320 0.004 0.000 0.217 76 A C 2.062 179.670 177.584 0.040 0.000 1.186 76 A CA 1.618 53.681 52.037 0.043 0.000 0.624 76 A CB -0.596 18.418 19.000 0.023 0.000 0.822 76 A HN 0.196 nan 8.150 nan 0.000 0.444 77 E N -0.813 119.403 120.200 0.026 0.000 2.106 77 E HA -0.164 4.188 4.350 0.004 0.000 0.192 77 E C 2.340 178.969 176.600 0.049 0.000 0.984 77 E CA 0.936 57.348 56.400 0.019 0.000 0.806 77 E CB -0.145 29.548 29.700 -0.012 0.000 0.750 77 E HN 0.521 nan 8.360 nan 0.000 0.458 78 R N 0.030 120.577 120.500 0.077 0.000 2.096 78 R HA -0.093 4.249 4.340 0.004 0.000 0.235 78 R C 2.282 178.694 176.300 0.186 0.000 1.127 78 R CA 1.416 57.584 56.100 0.114 0.000 0.968 78 R CB -0.104 30.259 30.300 0.105 0.000 0.861 78 R HN 0.208 nan 8.270 nan 0.000 0.440 79 M N -0.281 119.398 119.600 0.132 0.000 2.193 79 M HA -0.102 4.381 4.480 0.004 0.000 0.265 79 M C 1.900 178.293 176.300 0.154 0.000 1.071 79 M CA 1.431 56.818 55.300 0.144 0.000 1.140 79 M CB -0.048 32.603 32.600 0.084 0.000 1.369 79 M HN 0.100 nan 8.290 nan 0.000 0.423 80 E N 1.104 121.360 120.200 0.094 0.000 2.085 80 E HA -0.244 4.109 4.350 0.004 0.000 0.194 80 E C 1.850 178.478 176.600 0.046 0.000 0.994 80 E CA 1.529 57.966 56.400 0.061 0.000 0.801 80 E CB -0.163 29.556 29.700 0.031 0.000 0.743 80 E HN 0.559 nan 8.360 nan 0.000 0.453 81 K N 0.118 120.529 120.400 0.018 0.000 2.362 81 K HA -0.117 4.205 4.320 0.004 0.000 0.200 81 K C 1.487 178.003 176.600 -0.139 0.000 1.046 81 K CA 1.252 57.495 56.287 -0.075 0.000 0.952 81 K CB -0.102 32.318 32.500 -0.133 0.000 0.753 81 K HN 0.224 nan 8.250 nan 0.000 0.466 82 H N 0.259 119.340 119.070 0.018 0.000 2.551 82 H HA 0.089 4.648 4.556 0.004 0.000 0.266 82 H C 0.778 176.126 175.328 0.033 0.000 0.977 82 H CA 0.992 57.055 56.048 0.025 0.000 1.163 82 H CB 0.767 30.547 29.762 0.031 0.000 1.381 82 H HN 0.628 nan 8.280 nan 0.000 0.581 83 G N 0.452 109.317 108.800 0.109 0.000 2.145 83 G HA2 -0.119 3.844 3.960 0.004 0.000 0.176 83 G HA3 -0.119 3.844 3.960 0.004 0.000 0.176 83 G C 0.028 174.975 174.900 0.078 0.000 1.013 83 G CA 0.044 45.188 45.100 0.075 0.000 0.689 83 G HN 0.619 nan 8.290 nan 0.000 0.506 84 A N -0.271 122.601 122.820 0.087 0.000 2.324 84 A HA 0.845 5.168 4.320 0.004 0.000 0.330 84 A C 0.213 177.827 177.584 0.049 0.000 1.165 84 A CA -0.342 51.737 52.037 0.070 0.000 0.813 84 A CB 1.148 20.203 19.000 0.092 0.000 1.197 84 A HN 0.788 nan 8.150 nan 0.000 0.484 85 K N 1.544 121.964 120.400 0.033 0.000 2.379 85 K HA 0.438 4.761 4.320 0.004 0.000 0.284 85 K C -1.076 175.542 176.600 0.029 0.000 1.044 85 K CA 0.377 56.679 56.287 0.024 0.000 0.974 85 K CB 0.318 32.826 32.500 0.013 0.000 0.962 85 K HN 0.377 nan 8.250 nan 0.000 0.474 86 V N 5.027 124.958 119.914 0.029 0.000 2.638 86 V HA 0.372 4.494 4.120 0.004 0.000 0.306 86 V C -0.862 175.248 176.094 0.026 0.000 1.052 86 V CA -1.113 61.208 62.300 0.036 0.000 0.885 86 V CB 1.969 33.819 31.823 0.044 0.000 0.999 86 V HN 0.506 nan 8.190 nan 0.000 0.424 87 V N 7.018 126.949 119.914 0.029 0.000 2.333 87 V HA 0.388 4.511 4.120 0.004 0.000 0.274 87 V C -2.112 173.996 176.094 0.024 0.000 1.028 87 V CA -1.668 60.645 62.300 0.021 0.000 0.851 87 V CB 1.765 33.600 31.823 0.020 0.000 1.000 87 V HN 0.744 nan 8.190 nan 0.000 0.456 88 P HA 0.345 nan 4.420 nan 0.000 0.280 88 P C -0.987 176.318 177.300 0.008 0.000 1.244 88 P CA -0.244 62.865 63.100 0.014 0.000 0.784 88 P CB 1.290 32.991 31.700 0.003 0.000 0.913 89 L N 3.527 124.758 121.223 0.012 0.000 2.388 89 L HA 0.313 4.656 4.340 0.004 0.000 0.267 89 L C 0.150 177.019 176.870 -0.001 0.000 0.995 89 L CA -0.672 54.168 54.840 -0.000 0.000 0.864 89 L CB 1.129 43.188 42.059 0.001 0.000 1.216 89 L HN 0.240 nan 8.230 nan 0.000 0.430 90 N N 1.672 120.367 118.700 -0.008 0.000 2.431 90 N HA 0.056 4.799 4.740 0.004 0.000 0.265 90 N C 1.076 176.574 175.510 -0.019 0.000 1.184 90 N CA 0.061 53.108 53.050 -0.006 0.000 0.943 90 N CB 1.514 39.997 38.487 -0.007 0.000 1.080 90 N HN 0.574 nan 8.380 nan 0.000 0.477 91 T N -1.180 113.362 114.554 -0.021 0.000 3.086 91 T HA 0.232 4.585 4.350 0.004 0.000 0.250 91 T C 1.244 175.913 174.700 -0.052 0.000 1.074 91 T CA 0.151 62.223 62.100 -0.047 0.000 0.988 91 T CB 0.111 68.944 68.868 -0.058 0.000 0.988 91 T HN 0.576 nan 8.240 nan 0.000 0.530 92 G N 2.801 111.583 108.800 -0.029 0.000 2.629 92 G HA2 -0.376 3.587 3.960 0.004 0.000 0.313 92 G HA3 -0.376 3.587 3.960 0.004 0.000 0.313 92 G C 0.512 175.394 174.900 -0.029 0.000 1.217 92 G CA 0.532 45.617 45.100 -0.025 0.000 0.994 92 G HN 0.523 nan 8.290 nan 0.000 0.549 93 K N 1.033 121.411 120.400 -0.036 0.000 2.397 93 K HA 0.284 4.607 4.320 0.004 0.000 0.202 93 K C 0.359 176.925 176.600 -0.058 0.000 1.022 93 K CA -0.050 56.217 56.287 -0.034 0.000 1.141 93 K CB 0.622 33.110 32.500 -0.020 0.000 0.857 93 K HN 0.350 nan 8.250 nan 0.000 0.514 94 E N 0.294 120.434 120.200 -0.100 0.000 2.338 94 E HA -0.013 4.340 4.350 0.004 0.000 0.272 94 E C 0.394 176.889 176.600 -0.175 0.000 1.029 94 E CA -0.274 56.012 56.400 -0.190 0.000 0.872 94 E CB 1.009 30.525 29.700 -0.306 0.000 1.015 94 E HN 0.062 nan 8.360 nan 0.000 0.417 95 c N 5.975 124.484 118.600 -0.152 0.000 2.468 95 c HA 0.080 4.653 4.570 0.004 0.000 0.277 95 c C 0.351 174.459 174.090 0.029 0.000 1.400 95 c CA 0.539 56.870 56.329 0.004 0.000 1.770 95 c CB -1.105 41.488 42.510 0.138 0.000 1.905 95 c HN 0.728 nan 8.230 nan 0.000 0.519 96 H N -2.056 116.945 119.070 -0.116 0.000 3.037 96 H HA 0.432 4.990 4.556 0.004 0.000 0.355 96 H C -1.137 174.113 175.328 -0.131 0.000 1.263 96 H CA -1.071 54.908 56.048 -0.114 0.000 1.129 96 H CB 0.211 29.867 29.762 -0.177 0.000 1.861 96 H HN 0.087 nan 8.280 nan 0.000 0.546 97 L N 1.458 122.676 121.223 -0.009 0.000 2.464 97 L HA 0.172 4.514 4.340 0.004 0.000 0.264 97 L C 0.183 177.102 176.870 0.082 0.000 1.199 97 L CA 0.097 54.926 54.840 -0.018 0.000 0.818 97 L CB 0.526 42.614 42.059 0.049 0.000 1.102 97 L HN 0.756 nan 8.230 nan 0.000 0.473 98 D N 0.115 120.553 120.400 0.064 0.000 2.531 98 D HA 0.402 5.044 4.640 0.004 0.000 0.244 98 D C 0.260 176.657 176.300 0.161 0.000 1.090 98 D CA -0.407 53.704 54.000 0.185 0.000 0.989 98 D CB 1.443 42.357 40.800 0.190 0.000 1.433 98 D HN 0.411 nan 8.370 nan 0.000 0.492 99 A N -0.521 122.416 122.820 0.196 0.000 2.019 99 A HA -0.226 4.097 4.320 0.004 0.000 0.219 99 A C 1.921 179.574 177.584 0.114 0.000 1.164 99 A CA 1.747 53.860 52.037 0.127 0.000 0.644 99 A CB -1.294 17.773 19.000 0.113 0.000 0.805 99 A HN 0.783 nan 8.150 nan 0.000 0.449 100 H N 0.101 119.206 119.070 0.059 0.000 2.270 100 H HA -0.082 4.476 4.556 0.004 0.000 0.299 100 H C 1.882 177.247 175.328 0.061 0.000 1.077 100 H CA 1.848 57.916 56.048 0.034 0.000 1.294 100 H CB -0.217 29.592 29.762 0.077 0.000 1.371 100 H HN 0.414 nan 8.280 nan 0.000 0.491 101 L N 0.562 121.679 121.223 -0.177 0.000 2.046 101 L HA -0.165 4.178 4.340 0.004 0.000 0.208 101 L C 2.935 179.771 176.870 -0.056 0.000 1.077 101 L CA 0.898 55.638 54.840 -0.167 0.000 0.747 101 L CB -0.367 41.639 42.059 -0.087 0.000 0.896 101 L HN 0.178 nan 8.230 nan 0.000 0.432 102 V N 0.327 120.230 119.914 -0.017 0.000 2.343 102 V HA -0.201 3.922 4.120 0.004 0.000 0.247 102 V C 2.668 178.750 176.094 -0.020 0.000 1.051 102 V CA 1.955 64.258 62.300 0.005 0.000 1.036 102 V CB -1.226 30.617 31.823 0.034 0.000 0.654 102 V HN 0.571 nan 8.190 nan 0.000 0.451 103 G N -0.847 107.915 108.800 -0.064 0.000 2.446 103 G HA2 -0.290 3.673 3.960 0.004 0.000 0.217 103 G HA3 -0.290 3.673 3.960 0.004 0.000 0.217 103 G C 1.410 176.223 174.900 -0.146 0.000 1.168 103 G CA 1.033 46.061 45.100 -0.120 0.000 0.771 103 G HN 0.569 nan 8.290 nan 0.000 0.551 104 H N 0.718 119.749 119.070 -0.064 0.000 2.387 104 H HA 0.035 4.594 4.556 0.004 0.000 0.299 104 H C 2.932 178.231 175.328 -0.048 0.000 1.090 104 H CA 1.160 57.169 56.048 -0.065 0.000 1.332 104 H CB -0.434 29.257 29.762 -0.118 0.000 1.386 104 H HN 0.400 nan 8.280 nan 0.000 0.516 105 A N 1.162 124.021 122.820 0.064 0.000 1.933 105 A HA -0.091 4.232 4.320 0.004 0.000 0.218 105 A C 2.632 180.226 177.584 0.016 0.000 1.175 105 A CA 0.852 52.908 52.037 0.033 0.000 0.628 105 A CB -0.788 18.227 19.000 0.026 0.000 0.814 105 A HN 0.288 nan 8.150 nan 0.000 0.444 106 L N -0.011 121.213 121.223 0.002 0.000 2.201 106 L HA -0.175 4.168 4.340 0.004 0.000 0.212 106 L C 2.623 179.477 176.870 -0.027 0.000 1.105 106 L CA 1.498 56.328 54.840 -0.017 0.000 0.775 106 L CB -0.562 41.482 42.059 -0.025 0.000 0.913 106 L HN 0.714 nan 8.230 nan 0.000 0.440 107 E N -0.058 120.139 120.200 -0.005 0.000 2.274 107 E HA -0.201 4.151 4.350 0.004 0.000 0.194 107 E C 0.510 177.111 176.600 0.001 0.000 0.996 107 E CA 1.073 57.474 56.400 0.002 0.000 0.840 107 E CB -0.006 29.719 29.700 0.042 0.000 0.772 107 E HN 0.431 nan 8.360 nan 0.000 0.491 108 D N 0.789 121.191 120.400 0.005 0.000 2.342 108 D HA 0.223 4.865 4.640 0.004 0.000 0.221 108 D C -0.049 176.245 176.300 -0.009 0.000 1.101 108 D CA 0.175 54.175 54.000 0.001 0.000 0.837 108 D CB 0.384 41.188 40.800 0.007 0.000 0.938 108 D HN 0.196 nan 8.370 nan 0.000 0.508 109 L N 0.689 121.898 121.223 -0.023 0.000 2.346 109 L HA 0.316 4.659 4.340 0.004 0.000 0.274 109 L C 0.328 177.163 176.870 -0.058 0.000 1.007 109 L CA -0.903 53.918 54.840 -0.032 0.000 0.818 109 L CB 1.783 43.823 42.059 -0.031 0.000 1.284 109 L HN -0.294 nan 8.230 nan 0.000 0.424 110 N N 2.959 121.631 118.700 -0.047 0.000 2.555 110 N HA 0.186 4.928 4.740 0.004 0.000 0.244 110 N C 0.590 176.058 175.510 -0.070 0.000 1.114 110 N CA 0.002 53.018 53.050 -0.057 0.000 0.963 110 N CB 0.631 39.104 38.487 -0.024 0.000 1.276 110 N HN 0.594 nan 8.380 nan 0.000 0.510 111 L N 1.025 122.154 121.223 -0.157 0.000 2.551 111 L HA 0.001 4.344 4.340 0.004 0.000 0.228 111 L C 0.887 177.749 176.870 -0.014 0.000 1.153 111 L CA 0.532 55.283 54.840 -0.148 0.000 0.851 111 L CB 0.042 41.901 42.059 -0.334 0.000 0.959 111 L HN 0.331 nan 8.230 nan 0.000 0.451 112 D N -0.159 120.259 120.400 0.029 0.000 2.348 112 D HA -0.051 4.591 4.640 0.004 0.000 0.211 112 D C 1.295 177.630 176.300 0.059 0.000 0.998 112 D CA 0.680 54.746 54.000 0.110 0.000 0.873 112 D CB 0.379 41.260 40.800 0.135 0.000 0.925 112 D HN 0.252 nan 8.370 nan 0.000 0.524 113 E N 0.275 120.493 120.200 0.030 0.000 2.496 113 E HA 0.258 4.611 4.350 0.004 0.000 0.200 113 E C 0.089 176.703 176.600 0.023 0.000 1.016 113 E CA -0.150 56.265 56.400 0.025 0.000 0.962 113 E CB 1.197 30.907 29.700 0.016 0.000 1.071 113 E HN 0.303 nan 8.360 nan 0.000 0.457 114 I N 0.332 120.918 120.570 0.027 0.000 2.569 114 I HA 0.186 4.359 4.170 0.004 0.000 0.290 114 I C 0.440 176.578 176.117 0.035 0.000 1.088 114 I CA -0.416 60.896 61.300 0.019 0.000 1.047 114 I CB 2.268 40.266 38.000 -0.004 0.000 1.237 114 I HN -0.262 nan 8.210 nan 0.000 0.421 115 D N 4.802 125.228 120.400 0.043 0.000 2.463 115 D HA 0.290 4.933 4.640 0.004 0.000 0.237 115 D C 0.143 176.427 176.300 -0.027 0.000 1.013 115 D CA 0.882 54.921 54.000 0.065 0.000 0.910 115 D CB 0.984 41.914 40.800 0.218 0.000 1.080 115 D HN 0.204 nan 8.370 nan 0.000 0.498 116 L N 1.321 122.481 121.223 -0.105 0.000 2.365 116 L HA 0.442 4.785 4.340 0.004 0.000 0.273 116 L C -1.208 175.499 176.870 -0.271 0.000 1.000 116 L CA -0.978 53.728 54.840 -0.224 0.000 0.819 116 L CB 2.823 44.608 42.059 -0.456 0.000 1.284 116 L HN -0.135 nan 8.230 nan 0.000 0.418 117 L N 3.367 124.511 121.223 -0.131 0.000 2.343 117 L HA 0.534 4.877 4.340 0.004 0.000 0.278 117 L C -1.353 175.634 176.870 0.195 0.000 0.996 117 L CA 0.187 55.004 54.840 -0.039 0.000 0.831 117 L CB 1.068 43.162 42.059 0.058 0.000 1.232 117 L HN 0.263 nan 8.230 nan 0.000 0.413 118 F N 6.262 126.376 119.950 0.274 0.000 2.385 118 F HA 0.497 5.027 4.527 0.004 0.000 0.360 118 F C 0.137 176.109 175.800 0.287 0.000 1.122 118 F CA -0.806 57.424 58.000 0.382 0.000 1.090 118 F CB 1.125 40.247 39.000 0.203 0.000 1.150 118 F HN 0.269 nan 8.300 nan 0.000 0.472 119 I N 3.165 124.076 120.570 0.569 0.000 2.330 119 I HA 0.163 4.336 4.170 0.004 0.000 0.289 119 I C -0.140 176.203 176.117 0.377 0.000 1.001 119 I CA -0.445 61.069 61.300 0.355 0.000 1.193 119 I CB 1.526 39.679 38.000 0.256 0.000 1.345 119 I HN 0.606 nan 8.210 nan 0.000 0.461 120 E N 6.795 127.132 120.200 0.229 0.000 2.089 120 E HA 0.136 4.488 4.350 0.004 0.000 0.284 120 E C -0.355 176.330 176.600 0.141 0.000 1.023 120 E CA -0.508 55.997 56.400 0.175 0.000 0.819 120 E CB 0.671 30.410 29.700 0.065 0.000 1.076 120 E HN 0.495 nan 8.360 nan 0.000 0.396 121 N N 2.535 121.329 118.700 0.156 0.000 2.354 121 N HA 0.053 4.795 4.740 0.004 0.000 0.246 121 N C -0.570 174.987 175.510 0.078 0.000 1.285 121 N CA -0.234 52.884 53.050 0.114 0.000 0.925 121 N CB 1.006 39.567 38.487 0.123 0.000 1.174 121 N HN 0.214 nan 8.380 nan 0.000 0.478 122 V N 0.757 120.704 119.914 0.055 0.000 2.599 122 V HA 0.115 4.237 4.120 0.004 0.000 0.300 122 V C 1.359 177.474 176.094 0.034 0.000 1.034 122 V CA -0.499 61.820 62.300 0.032 0.000 1.115 122 V CB 0.150 31.978 31.823 0.008 0.000 0.934 122 V HN 0.696 nan 8.190 nan 0.000 0.485 123 G N 4.348 113.159 108.800 0.019 0.000 2.307 123 G HA2 0.339 4.302 3.960 0.004 0.000 0.271 123 G HA3 0.339 4.302 3.960 0.004 0.000 0.271 123 G C -0.093 174.807 174.900 -0.000 0.000 1.191 123 G CA 0.010 45.114 45.100 0.007 0.000 1.024 123 G HN 0.730 nan 8.290 nan 0.000 0.441 124 N N 1.247 119.944 118.700 -0.005 0.000 3.993 124 N HA -0.003 4.740 4.740 0.004 0.000 0.204 124 N C 0.141 175.632 175.510 -0.032 0.000 1.071 124 N CA -0.660 52.382 53.050 -0.013 0.000 1.076 124 N CB 0.994 39.494 38.487 0.022 0.000 1.644 124 N HN 0.234 nan 8.380 nan 0.000 0.650 125 L N 1.838 123.006 121.223 -0.092 0.000 2.667 125 L HA 0.308 4.651 4.340 0.004 0.000 0.232 125 L C 1.041 177.894 176.870 -0.028 0.000 1.138 125 L CA 0.135 54.889 54.840 -0.143 0.000 0.921 125 L CB 0.086 41.863 42.059 -0.469 0.000 1.180 125 L HN 0.526 nan 8.230 nan 0.000 0.487 126 I N -0.781 119.808 120.570 0.032 0.000 3.341 126 I HA -0.085 4.088 4.170 0.004 0.000 0.243 126 I C 2.608 178.772 176.117 0.077 0.000 1.094 126 I CA 0.808 62.157 61.300 0.081 0.000 1.507 126 I CB -1.283 36.773 38.000 0.093 0.000 1.441 126 I HN 0.298 nan 8.210 nan 0.000 0.465 127 c N 1.376 120.028 118.600 0.086 0.000 2.440 127 c HA 0.035 4.608 4.570 0.004 0.000 0.278 127 c C 0.076 174.216 174.090 0.083 0.000 1.295 127 c CA 0.517 56.902 56.329 0.093 0.000 1.738 127 c CB -2.585 40.016 42.510 0.153 0.000 1.987 127 c HN 0.298 nan 8.230 nan 0.000 0.492 128 P HA 0.106 nan 4.420 nan 0.000 0.226 128 P C 0.597 177.973 177.300 0.126 0.000 1.153 128 P CA 1.679 64.866 63.100 0.145 0.000 0.777 128 P CB -0.237 31.540 31.700 0.127 0.000 0.794 129 A N 0.675 123.545 122.820 0.083 0.000 2.444 129 A HA 0.233 4.556 4.320 0.004 0.000 0.273 129 A C 0.549 178.142 177.584 0.014 0.000 1.136 129 A CA 0.374 52.438 52.037 0.044 0.000 0.799 129 A CB -0.595 18.425 19.000 0.034 0.000 1.081 129 A HN 0.125 nan 8.150 nan 0.000 0.509 130 D N -0.103 120.265 120.400 -0.055 0.000 2.380 130 D HA -0.151 4.492 4.640 0.004 0.000 0.169 130 D C -0.607 175.426 176.300 -0.446 0.000 0.875 130 D CA 1.121 54.977 54.000 -0.240 0.000 0.970 130 D CB -1.435 39.182 40.800 -0.306 0.000 1.046 130 D HN 0.536 nan 8.370 nan 0.000 0.493 131 F N 2.048 121.942 119.950 -0.093 0.000 2.366 131 F HA 0.268 4.797 4.527 0.004 0.000 0.357 131 F C 0.545 176.344 175.800 -0.002 0.000 1.107 131 F CA -1.036 56.931 58.000 -0.055 0.000 1.208 131 F CB 0.913 39.860 39.000 -0.088 0.000 1.464 131 F HN -0.317 nan 8.300 nan 0.000 0.501 132 D N 2.705 123.152 120.400 0.078 0.000 2.450 132 D HA 0.028 4.671 4.640 0.004 0.000 0.247 132 D C 0.842 177.196 176.300 0.090 0.000 1.162 132 D CA 0.486 54.518 54.000 0.053 0.000 0.879 132 D CB 1.017 41.814 40.800 -0.006 0.000 1.163 132 D HN 0.497 nan 8.370 nan 0.000 0.472 133 L N 2.898 124.165 121.223 0.074 0.000 2.529 133 L HA 0.245 4.588 4.340 0.004 0.000 0.223 133 L C 1.629 178.512 176.870 0.022 0.000 1.113 133 L CA 0.321 55.205 54.840 0.074 0.000 0.861 133 L CB -0.145 41.964 42.059 0.083 0.000 1.012 133 L HN 0.747 nan 8.230 nan 0.000 0.461 134 G N 1.033 109.820 108.800 -0.022 0.000 2.141 134 G HA2 -0.225 3.737 3.960 0.004 0.000 0.195 134 G HA3 -0.225 3.737 3.960 0.004 0.000 0.195 134 G C 0.279 175.083 174.900 -0.160 0.000 1.012 134 G CA 0.146 45.197 45.100 -0.081 0.000 0.696 134 G HN 0.337 nan 8.290 nan 0.000 0.508 135 T N -3.108 111.362 114.554 -0.140 0.000 2.881 135 T HA 0.630 4.983 4.350 0.004 0.000 0.278 135 T C 1.110 175.623 174.700 -0.311 0.000 0.982 135 T CA -0.077 61.912 62.100 -0.185 0.000 0.989 135 T CB 1.399 70.227 68.868 -0.067 0.000 1.058 135 T HN 0.191 nan 8.240 nan 0.000 0.529 136 H N 0.067 119.000 119.070 -0.230 0.000 2.431 136 H HA 0.268 4.827 4.556 0.005 0.000 0.295 136 H C 0.303 175.492 175.328 -0.232 0.000 1.038 136 H CA 0.536 56.434 56.048 -0.250 0.000 1.360 136 H CB 0.388 29.940 29.762 -0.350 0.000 1.433 136 H HN 0.329 nan 8.280 nan 0.000 0.536 137 K N 0.920 121.213 120.400 -0.179 0.000 2.469 137 K HA 0.441 4.764 4.320 0.004 0.000 0.254 137 K C -0.440 176.183 176.600 0.038 0.000 0.939 137 K CA -0.590 55.690 56.287 -0.013 0.000 0.812 137 K CB 2.914 35.495 32.500 0.135 0.000 1.301 137 K HN 0.057 nan 8.250 nan 0.000 0.433 138 R N 1.559 122.100 120.500 0.068 0.000 2.437 138 R HA 0.565 4.907 4.340 0.004 0.000 0.310 138 R C -0.259 176.020 176.300 -0.035 0.000 0.955 138 R CA -0.528 55.577 56.100 0.010 0.000 0.851 138 R CB 1.178 31.483 30.300 0.007 0.000 1.161 138 R HN 0.466 nan 8.270 nan 0.000 0.446 139 I N 3.012 123.495 120.570 -0.144 0.000 2.378 139 I HA 0.318 4.491 4.170 0.004 0.000 0.291 139 I C -0.515 175.537 176.117 -0.109 0.000 0.992 139 I CA -1.076 60.097 61.300 -0.212 0.000 1.154 139 I CB 2.084 39.836 38.000 -0.413 0.000 1.315 139 I HN 0.209 nan 8.210 nan 0.000 0.448 140 V N 7.226 127.090 119.914 -0.084 0.000 2.347 140 V HA 0.292 4.415 4.120 0.004 0.000 0.280 140 V C -0.014 176.065 176.094 -0.026 0.000 1.021 140 V CA -0.666 61.614 62.300 -0.033 0.000 0.847 140 V CB 1.682 33.489 31.823 -0.027 0.000 0.990 140 V HN 0.400 nan 8.190 nan 0.000 0.444 141 V N 6.852 126.773 119.914 0.011 0.000 2.333 141 V HA 0.478 4.601 4.120 0.004 0.000 0.274 141 V C 0.166 176.259 176.094 -0.001 0.000 1.028 141 V CA -0.372 61.936 62.300 0.013 0.000 0.851 141 V CB 1.122 32.975 31.823 0.050 0.000 1.000 141 V HN 0.728 nan 8.190 nan 0.000 0.456 142 I N 2.629 123.193 120.570 -0.010 0.000 2.982 142 I HA 0.913 5.086 4.170 0.004 0.000 0.312 142 I C -0.032 176.080 176.117 -0.007 0.000 1.041 142 I CA -0.642 60.650 61.300 -0.013 0.000 1.053 142 I CB 2.206 40.198 38.000 -0.012 0.000 1.248 142 I HN 0.617 nan 8.210 nan 0.000 0.471 143 S N -0.053 115.643 115.700 -0.007 0.000 2.542 143 S HA 0.370 4.842 4.470 0.004 0.000 0.293 143 S C 0.825 175.425 174.600 -0.000 0.000 1.089 143 S CA 0.134 58.332 58.200 -0.004 0.000 0.961 143 S CB 1.515 64.711 63.200 -0.007 0.000 1.062 143 S HN 0.891 nan 8.310 nan 0.000 0.483 144 T N -1.079 113.475 114.554 0.001 0.000 2.803 144 T HA -0.185 4.168 4.350 0.004 0.000 0.269 144 T C 1.806 176.508 174.700 0.003 0.000 1.052 144 T CA 2.045 64.146 62.100 0.003 0.000 1.136 144 T CB -1.661 67.208 68.868 0.002 0.000 0.864 144 T HN 0.970 nan 8.240 nan 0.000 0.467 145 T N -0.277 114.277 114.554 0.000 0.000 3.051 145 T HA 0.067 4.419 4.350 0.004 0.000 0.269 145 T C 1.512 176.213 174.700 0.002 0.000 1.127 145 T CA 0.872 62.972 62.100 -0.000 0.000 1.107 145 T CB -0.451 68.414 68.868 -0.004 0.000 0.898 145 T HN 0.562 nan 8.240 nan 0.000 0.517 146 E N 1.033 121.235 120.200 0.004 0.000 2.481 146 E HA 0.396 4.748 4.350 0.004 0.000 0.195 146 E C 0.986 177.599 176.600 0.022 0.000 1.047 146 E CA 0.188 56.594 56.400 0.011 0.000 0.867 146 E CB -0.097 29.607 29.700 0.007 0.000 0.858 146 E HN 0.735 nan 8.360 nan 0.000 0.513 147 G N 2.110 110.920 108.800 0.017 0.000 2.712 147 G HA2 -0.176 3.786 3.960 0.004 0.000 0.686 147 G HA3 -0.176 3.786 3.960 0.004 0.000 0.686 147 G C -0.272 174.641 174.900 0.022 0.000 1.181 147 G CA -0.303 44.809 45.100 0.019 0.000 0.762 147 G HN 0.219 nan 8.290 nan 0.000 0.641 148 D N -0.283 120.127 120.400 0.017 0.000 2.336 148 D HA 0.099 4.742 4.640 0.004 0.000 0.229 148 D C 0.921 177.232 176.300 0.018 0.000 1.061 148 D CA 0.870 54.879 54.000 0.015 0.000 0.875 148 D CB 0.318 41.123 40.800 0.009 0.000 0.904 148 D HN 0.311 nan 8.370 nan 0.000 0.525 149 D N -0.366 120.048 120.400 0.023 0.000 2.349 149 D HA 0.005 4.648 4.640 0.004 0.000 0.214 149 D C 1.339 177.666 176.300 0.044 0.000 1.063 149 D CA 0.371 54.383 54.000 0.020 0.000 0.847 149 D CB 0.212 41.016 40.800 0.006 0.000 0.933 149 D HN 0.135 nan 8.370 nan 0.000 0.513 150 T N 0.708 115.309 114.554 0.078 0.000 2.833 150 T HA -0.066 4.287 4.350 0.004 0.000 0.269 150 T C 2.116 176.942 174.700 0.209 0.000 1.054 150 T CA 0.655 62.854 62.100 0.164 0.000 1.135 150 T CB 0.124 69.053 68.868 0.102 0.000 0.869 150 T HN 0.216 nan 8.240 nan 0.000 0.466 151 I N 1.344 121.974 120.570 0.101 0.000 2.233 151 I HA -0.132 4.041 4.170 0.004 0.000 0.243 151 I C 2.786 178.939 176.117 0.060 0.000 1.093 151 I CA 1.320 62.668 61.300 0.080 0.000 1.380 151 I CB -0.380 37.642 38.000 0.037 0.000 1.067 151 I HN 0.405 nan 8.210 nan 0.000 0.413 152 E N 1.543 121.758 120.200 0.024 0.000 2.268 152 E HA -0.207 4.145 4.350 0.004 0.000 0.195 152 E C 1.825 178.391 176.600 -0.056 0.000 0.995 152 E CA 0.912 57.307 56.400 -0.009 0.000 0.836 152 E CB -0.219 29.473 29.700 -0.013 0.000 0.763 152 E HN 0.424 nan 8.360 nan 0.000 0.491 153 K N -0.136 120.202 120.400 -0.103 0.000 2.366 153 K HA -0.003 4.320 4.320 0.004 0.000 0.198 153 K C -0.071 176.168 176.600 -0.602 0.000 1.044 153 K CA 0.698 56.782 56.287 -0.339 0.000 0.973 153 K CB 0.130 32.376 32.500 -0.424 0.000 0.767 153 K HN 0.324 nan 8.250 nan 0.000 0.475 154 H N -0.796 118.275 119.070 0.002 0.000 2.535 154 H HA 0.111 4.670 4.556 0.004 0.000 0.232 154 H C -2.055 173.274 175.328 0.001 0.000 1.405 154 H CA -1.503 54.547 56.048 0.004 0.000 1.224 154 H CB 0.712 30.478 29.762 0.007 0.000 1.763 154 H HN 0.025 nan 8.280 nan 0.000 0.529 155 P HA -0.133 nan 4.420 nan 0.000 0.217 155 P C 1.908 179.228 177.300 0.034 0.000 1.150 155 P CA 1.314 64.433 63.100 0.031 0.000 0.832 155 P CB 0.241 31.944 31.700 0.004 0.000 0.787 156 G N 0.987 109.810 108.800 0.038 0.000 2.514 156 G HA2 -0.288 3.674 3.960 0.004 0.000 0.217 156 G HA3 -0.288 3.674 3.960 0.004 0.000 0.217 156 G C 1.655 176.573 174.900 0.031 0.000 1.198 156 G CA 0.759 45.877 45.100 0.029 0.000 0.780 156 G HN 0.301 nan 8.290 nan 0.000 0.565 157 I N 0.216 120.815 120.570 0.049 0.000 2.286 157 I HA -0.154 4.018 4.170 0.004 0.000 0.248 157 I C 2.672 178.804 176.117 0.025 0.000 1.115 157 I CA 1.020 62.343 61.300 0.038 0.000 1.392 157 I CB 0.025 38.050 38.000 0.041 0.000 1.065 157 I HN 0.099 nan 8.210 nan 0.000 0.418 158 M N 0.269 119.888 119.600 0.032 0.000 2.159 158 M HA -0.226 4.257 4.480 0.004 0.000 0.263 158 M C 2.078 178.381 176.300 0.005 0.000 1.063 158 M CA 1.692 57.001 55.300 0.016 0.000 1.110 158 M CB -1.181 31.433 32.600 0.024 0.000 1.374 158 M HN 0.187 nan 8.290 nan 0.000 0.411 159 K N -0.156 120.248 120.400 0.008 0.000 2.283 159 K HA -0.077 4.246 4.320 0.004 0.000 0.202 159 K C 1.831 178.431 176.600 0.000 0.000 1.048 159 K CA 1.662 57.951 56.287 0.002 0.000 0.948 159 K CB -0.272 32.229 32.500 0.001 0.000 0.742 159 K HN 0.514 nan 8.250 nan 0.000 0.458 160 T N -1.733 112.822 114.554 0.001 0.000 3.113 160 T HA 0.200 4.553 4.350 0.004 0.000 0.256 160 T C 0.712 175.413 174.700 0.001 0.000 1.131 160 T CA -0.179 61.922 62.100 0.001 0.000 1.074 160 T CB 0.090 68.959 68.868 0.003 0.000 0.944 160 T HN 0.064 nan 8.240 nan 0.000 0.516 161 A N 1.306 124.122 122.820 -0.006 0.000 2.388 161 A HA 0.430 4.753 4.320 0.004 0.000 0.257 161 A C 0.867 178.444 177.584 -0.012 0.000 1.095 161 A CA -0.510 51.514 52.037 -0.022 0.000 0.791 161 A CB 0.391 19.364 19.000 -0.046 0.000 1.029 161 A HN 0.336 nan 8.150 nan 0.000 0.489 162 D N 0.284 120.686 120.400 0.003 0.000 2.277 162 D HA 0.083 4.726 4.640 0.004 0.000 0.209 162 D C -0.134 176.096 176.300 -0.117 0.000 0.970 162 D CA 0.827 54.869 54.000 0.070 0.000 0.874 162 D CB 0.305 41.274 40.800 0.282 0.000 0.982 162 D HN 0.353 nan 8.370 nan 0.000 0.504 163 L N 1.038 122.047 121.223 -0.357 0.000 2.381 163 L HA 0.431 4.773 4.340 0.004 0.000 0.274 163 L C -1.388 175.294 176.870 -0.313 0.000 0.988 163 L CA -0.560 53.919 54.840 -0.603 0.000 0.824 163 L CB 2.040 43.336 42.059 -1.271 0.000 1.263 163 L HN -0.226 nan 8.230 nan 0.000 0.410 164 I N 5.764 126.201 120.570 -0.222 0.000 2.330 164 I HA 0.402 4.574 4.170 0.004 0.000 0.289 164 I C -0.691 175.352 176.117 -0.124 0.000 1.001 164 I CA -0.795 60.425 61.300 -0.133 0.000 1.193 164 I CB 1.750 39.702 38.000 -0.079 0.000 1.345 164 I HN 0.274 nan 8.210 nan 0.000 0.461 165 V N 7.836 127.691 119.914 -0.098 0.000 2.370 165 V HA 0.358 4.480 4.120 0.004 0.000 0.279 165 V C 0.210 176.283 176.094 -0.035 0.000 1.029 165 V CA -0.403 61.857 62.300 -0.068 0.000 0.870 165 V CB 1.491 33.285 31.823 -0.050 0.000 0.984 165 V HN 0.480 nan 8.190 nan 0.000 0.451 166 I N 5.599 126.153 120.570 -0.027 0.000 2.310 166 I HA 0.294 4.467 4.170 0.004 0.000 0.287 166 I C 0.592 176.706 176.117 -0.005 0.000 1.073 166 I CA 0.244 61.536 61.300 -0.013 0.000 1.216 166 I CB 0.150 38.143 38.000 -0.011 0.000 1.415 166 I HN 0.652 nan 8.210 nan 0.000 0.480 167 N N 5.368 124.067 118.700 -0.002 0.000 2.458 167 N HA 0.236 4.978 4.740 0.004 0.000 0.271 167 N C -0.224 175.287 175.510 0.002 0.000 1.210 167 N CA -0.528 52.524 53.050 0.004 0.000 0.978 167 N CB 0.752 39.242 38.487 0.005 0.000 1.206 167 N HN 0.441 nan 8.380 nan 0.000 0.536 168 K N 0.733 121.135 120.400 0.003 0.000 3.117 168 K HA -0.153 4.170 4.320 0.004 0.000 0.269 168 K C 1.190 177.790 176.600 0.001 0.000 1.098 168 K CA 0.556 56.843 56.287 -0.000 0.000 0.785 168 K CB -1.924 30.574 32.500 -0.004 0.000 1.242 168 K HN 0.607 nan 8.250 nan 0.000 0.491 169 I N -1.252 119.321 120.570 0.004 0.000 2.530 169 I HA -0.258 3.915 4.170 0.004 0.000 0.257 169 I C 1.946 178.064 176.117 0.003 0.000 1.179 169 I CA 1.860 63.162 61.300 0.004 0.000 1.440 169 I CB -0.382 37.622 38.000 0.006 0.000 1.087 169 I HN 0.231 nan 8.210 nan 0.000 0.440 170 D N 2.111 122.512 120.400 0.002 0.000 2.350 170 D HA -0.163 4.480 4.640 0.004 0.000 0.216 170 D C 1.781 178.080 176.300 -0.001 0.000 0.968 170 D CA 1.013 55.014 54.000 0.000 0.000 0.894 170 D CB -0.193 40.606 40.800 -0.001 0.000 0.909 170 D HN 0.542 nan 8.370 nan 0.000 0.520 171 L N -0.197 121.025 121.223 -0.001 0.000 2.693 171 L HA 0.339 4.681 4.340 0.004 0.000 0.235 171 L C 2.490 179.359 176.870 -0.001 0.000 1.127 171 L CA 0.043 54.882 54.840 -0.002 0.000 0.914 171 L CB 0.209 42.266 42.059 -0.004 0.000 1.193 171 L HN -0.072 nan 8.230 nan 0.000 0.502 172 A N 0.804 123.624 122.820 0.000 0.000 1.883 172 A HA -0.243 4.079 4.320 0.004 0.000 0.217 172 A C 1.854 179.439 177.584 0.001 0.000 1.186 172 A CA 2.208 54.246 52.037 0.001 0.000 0.624 172 A CB -0.371 18.631 19.000 0.002 0.000 0.822 172 A HN 0.320 nan 8.150 nan 0.000 0.444 173 D N -0.100 120.300 120.400 0.001 0.000 2.144 173 D HA -0.035 4.608 4.640 0.004 0.000 0.199 173 D C 2.174 178.474 176.300 0.000 0.000 0.984 173 D CA 1.471 55.472 54.000 0.001 0.000 0.834 173 D CB -0.450 40.351 40.800 0.001 0.000 0.955 173 D HN 0.442 nan 8.370 nan 0.000 0.465 174 A N 0.485 123.305 122.820 -0.000 0.000 1.972 174 A HA -0.111 4.211 4.320 0.004 0.000 0.219 174 A C 2.220 179.804 177.584 -0.000 0.000 1.169 174 A CA 1.687 53.724 52.037 -0.001 0.000 0.635 174 A CB -0.375 18.624 19.000 -0.002 0.000 0.810 174 A HN 0.254 nan 8.150 nan 0.000 0.446 175 V N -4.276 115.638 119.914 0.000 0.000 3.647 175 V HA 0.525 4.647 4.120 0.004 0.000 0.279 175 V C 1.422 177.517 176.094 0.002 0.000 1.314 175 V CA 0.595 62.896 62.300 0.001 0.000 1.125 175 V CB -0.794 31.030 31.823 0.001 0.000 0.907 175 V HN 1.391 nan 8.190 nan 0.000 0.434 176 G N 0.387 109.188 108.800 0.002 0.000 2.143 176 G HA2 -0.121 3.841 3.960 0.004 0.000 0.248 176 G HA3 -0.121 3.841 3.960 0.004 0.000 0.248 176 G C 0.361 175.263 174.900 0.003 0.000 0.991 176 G CA 0.285 45.386 45.100 0.002 0.000 0.689 176 G HN 1.620 nan 8.290 nan 0.000 0.522 177 A N 0.050 122.872 122.820 0.003 0.000 2.450 177 A HA 0.505 4.827 4.320 0.004 0.000 0.255 177 A C 0.337 177.923 177.584 0.003 0.000 1.096 177 A CA 0.463 52.502 52.037 0.004 0.000 0.778 177 A CB 0.484 19.487 19.000 0.005 0.000 1.031 177 A HN 0.397 nan 8.150 nan 0.000 0.494 178 D N 2.707 123.109 120.400 0.003 0.000 2.380 178 D HA 0.234 4.877 4.640 0.004 0.000 0.230 178 D C 1.227 177.528 176.300 0.003 0.000 1.154 178 D CA -0.409 53.593 54.000 0.003 0.000 0.859 178 D CB 0.383 41.184 40.800 0.002 0.000 1.045 178 D HN 0.458 nan 8.370 nan 0.000 0.495 179 I N 2.212 122.783 120.570 0.002 0.000 2.676 179 I HA -0.082 4.090 4.170 0.004 0.000 0.259 179 I C 2.044 178.161 176.117 0.001 0.000 1.194 179 I CA 0.532 61.833 61.300 0.002 0.000 1.473 179 I CB -0.151 37.850 38.000 0.002 0.000 1.096 179 I HN 0.173 nan 8.210 nan 0.000 0.443 180 K N 2.879 123.280 120.400 0.001 0.000 2.103 180 K HA -0.194 4.129 4.320 0.004 0.000 0.204 180 K C 2.047 178.647 176.600 0.000 0.000 1.052 180 K CA 1.559 57.847 56.287 0.000 0.000 0.945 180 K CB -0.360 32.141 32.500 0.001 0.000 0.722 180 K HN 0.457 nan 8.250 nan 0.000 0.443 181 K N 0.807 121.207 120.400 0.001 0.000 2.032 181 K HA -0.117 4.206 4.320 0.004 0.000 0.209 181 K C 2.303 178.904 176.600 0.002 0.000 1.048 181 K CA 1.748 58.036 56.287 0.001 0.000 0.927 181 K CB -0.131 32.370 32.500 0.002 0.000 0.712 181 K HN 0.179 nan 8.250 nan 0.000 0.441 182 M N 0.517 120.118 119.600 0.003 0.000 2.117 182 M HA -0.182 4.301 4.480 0.004 0.000 0.262 182 M C 2.295 178.594 176.300 -0.001 0.000 1.065 182 M CA 1.780 57.082 55.300 0.003 0.000 1.114 182 M CB -0.356 32.246 32.600 0.004 0.000 1.361 182 M HN 0.292 nan 8.290 nan 0.000 0.408 183 E N 0.677 120.875 120.200 -0.003 0.000 2.051 183 E HA -0.216 4.137 4.350 0.004 0.000 0.192 183 E C 1.702 178.299 176.600 -0.005 0.000 0.991 183 E CA 1.336 57.732 56.400 -0.006 0.000 0.799 183 E CB 0.091 29.788 29.700 -0.005 0.000 0.748 183 E HN 0.449 nan 8.360 nan 0.000 0.449 184 N N 1.130 119.829 118.700 -0.003 0.000 2.120 184 N HA -0.145 4.598 4.740 0.004 0.000 0.188 184 N C 1.358 176.867 175.510 -0.002 0.000 1.024 184 N CA 1.294 54.343 53.050 -0.002 0.000 0.852 184 N CB -0.399 38.087 38.487 -0.001 0.000 1.003 184 N HN 0.237 nan 8.380 nan 0.000 0.424 185 D N 0.951 121.351 120.400 -0.001 0.000 2.097 185 D HA -0.070 4.573 4.640 0.004 0.000 0.195 185 D C 1.850 178.150 176.300 0.000 0.000 0.989 185 D CA 1.241 55.241 54.000 0.000 0.000 0.827 185 D CB -0.355 40.447 40.800 0.004 0.000 0.966 185 D HN 0.226 nan 8.370 nan 0.000 0.456 186 A N 0.946 123.765 122.820 -0.002 0.000 1.902 186 A HA -0.208 4.114 4.320 0.004 0.000 0.217 186 A C 2.067 179.646 177.584 -0.008 0.000 1.181 186 A CA 1.576 53.609 52.037 -0.006 0.000 0.623 186 A CB -0.384 18.608 19.000 -0.013 0.000 0.818 186 A HN 0.156 nan 8.150 nan 0.000 0.443 187 K N -0.963 119.432 120.400 -0.007 0.000 2.148 187 K HA -0.085 4.238 4.320 0.004 0.000 0.204 187 K C 2.352 178.950 176.600 -0.003 0.000 1.050 187 K CA 1.206 57.490 56.287 -0.006 0.000 0.942 187 K CB -0.120 32.377 32.500 -0.005 0.000 0.724 187 K HN 0.469 nan 8.250 nan 0.000 0.446 188 R N 1.135 121.633 120.500 -0.003 0.000 2.075 188 R HA -0.048 4.294 4.340 0.004 0.000 0.232 188 R C 2.064 178.363 176.300 -0.002 0.000 1.126 188 R CA 1.219 57.317 56.100 -0.002 0.000 0.963 188 R CB -0.092 30.207 30.300 -0.002 0.000 0.858 188 R HN 0.115 nan 8.270 nan 0.000 0.435 189 I N 0.344 120.913 120.570 -0.002 0.000 2.500 189 I HA -0.124 4.049 4.170 0.004 0.000 0.252 189 I C 0.629 176.745 176.117 -0.001 0.000 1.142 189 I CA 0.615 61.915 61.300 -0.000 0.000 1.451 189 I CB 0.024 38.025 38.000 0.003 0.000 1.093 189 I HN 0.110 nan 8.210 nan 0.000 0.430 190 N N 0.293 118.992 118.700 -0.002 0.000 2.727 190 N HA 0.200 4.942 4.740 0.004 0.000 0.252 190 N C -2.165 173.344 175.510 -0.002 0.000 1.283 190 N CA -1.726 51.323 53.050 -0.003 0.000 0.782 190 N CB 1.110 39.594 38.487 -0.005 0.000 1.199 190 N HN -0.174 nan 8.380 nan 0.000 0.520 191 P HA 0.026 nan 4.420 nan 0.000 0.222 191 P C 0.292 177.596 177.300 0.007 0.000 1.147 191 P CA 0.914 64.016 63.100 0.003 0.000 0.790 191 P CB 0.561 32.263 31.700 0.003 0.000 0.780 192 D N -0.965 119.441 120.400 0.010 0.000 2.333 192 D HA 0.092 4.735 4.640 0.004 0.000 0.208 192 D C 0.992 177.308 176.300 0.027 0.000 0.984 192 D CA 0.316 54.328 54.000 0.019 0.000 0.873 192 D CB -0.327 40.485 40.800 0.020 0.000 0.935 192 D HN 0.072 nan 8.370 nan 0.000 0.521 193 A N 1.006 123.833 122.820 0.011 0.000 2.351 193 A HA 0.207 4.530 4.320 0.004 0.000 0.257 193 A C 0.524 178.100 177.584 -0.013 0.000 1.087 193 A CA -0.363 51.673 52.037 -0.002 0.000 0.798 193 A CB 0.662 19.643 19.000 -0.033 0.000 1.033 193 A HN -0.149 nan 8.150 nan 0.000 0.488 194 E N 0.385 120.563 120.200 -0.036 0.000 2.354 194 E HA 0.388 4.740 4.350 0.004 0.000 0.269 194 E C -0.870 175.659 176.600 -0.119 0.000 1.036 194 E CA -0.058 56.307 56.400 -0.058 0.000 0.876 194 E CB 1.408 31.078 29.700 -0.051 0.000 1.009 194 E HN 0.286 nan 8.360 nan 0.000 0.416 195 V N 2.949 122.816 119.914 -0.078 0.000 2.483 195 V HA 0.305 4.428 4.120 0.004 0.000 0.297 195 V C -0.270 175.786 176.094 -0.064 0.000 1.027 195 V CA -0.804 61.451 62.300 -0.076 0.000 0.855 195 V CB 2.025 33.821 31.823 -0.045 0.000 0.995 195 V HN 0.346 nan 8.190 nan 0.000 0.424 196 V N 5.527 125.396 119.914 -0.075 0.000 2.531 196 V HA 0.465 4.587 4.120 0.004 0.000 0.301 196 V C -0.470 175.604 176.094 -0.034 0.000 1.034 196 V CA -0.678 61.589 62.300 -0.054 0.000 0.865 196 V CB 2.097 33.876 31.823 -0.074 0.000 0.995 196 V HN 0.552 nan 8.190 nan 0.000 0.424 197 L N 5.561 126.774 121.223 -0.017 0.000 2.290 197 L HA 0.551 4.894 4.340 0.004 0.000 0.284 197 L C -0.396 176.478 176.870 0.006 0.000 1.078 197 L CA 0.054 54.891 54.840 -0.005 0.000 0.815 197 L CB 1.104 43.162 42.059 -0.001 0.000 1.162 197 L HN 0.536 nan 8.230 nan 0.000 0.435 198 L N 3.209 124.439 121.223 0.012 0.000 2.422 198 L HA 0.597 4.939 4.340 0.004 0.000 0.264 198 L C -0.501 176.385 176.870 0.028 0.000 0.984 198 L CA -0.002 54.857 54.840 0.031 0.000 0.819 198 L CB 2.291 44.373 42.059 0.039 0.000 1.330 198 L HN 0.565 nan 8.230 nan 0.000 0.410 199 S N 4.034 119.755 115.700 0.036 0.000 2.605 199 S HA 0.492 4.964 4.470 0.004 0.000 0.308 199 S C 0.511 175.123 174.600 0.021 0.000 1.113 199 S CA -0.612 57.601 58.200 0.021 0.000 1.049 199 S CB 0.853 64.060 63.200 0.011 0.000 1.001 199 S HN 0.752 nan 8.310 nan 0.000 0.480 200 L N 4.494 125.720 121.223 0.005 0.000 2.554 200 L HA 0.197 4.539 4.340 0.004 0.000 0.226 200 L C 2.327 179.164 176.870 -0.055 0.000 1.137 200 L CA 0.427 55.250 54.840 -0.029 0.000 0.863 200 L CB -0.110 41.929 42.059 -0.033 0.000 0.985 200 L HN 0.672 nan 8.230 nan 0.000 0.451 201 K N 0.245 120.625 120.400 -0.033 0.000 2.029 201 K HA -0.119 4.203 4.320 0.004 0.000 0.205 201 K C 2.143 178.724 176.600 -0.033 0.000 1.042 201 K CA 1.719 57.986 56.287 -0.033 0.000 0.949 201 K CB 0.021 32.509 32.500 -0.021 0.000 0.740 201 K HN 0.249 nan 8.250 nan 0.000 0.442 202 T N -1.258 113.285 114.554 -0.018 0.000 3.043 202 T HA 0.020 4.373 4.350 0.004 0.000 0.263 202 T C 1.116 175.810 174.700 -0.011 0.000 1.094 202 T CA 0.745 62.839 62.100 -0.011 0.000 1.127 202 T CB 0.094 68.963 68.868 0.000 0.000 0.905 202 T HN 0.295 nan 8.240 nan 0.000 0.490 203 M N -0.374 119.219 119.600 -0.012 0.000 2.961 203 M HA -0.147 4.335 4.480 0.004 0.000 0.198 203 M C 0.102 176.453 176.300 0.084 0.000 0.610 203 M CA 0.604 55.909 55.300 0.009 0.000 0.755 203 M CB -2.539 30.032 32.600 -0.048 0.000 2.707 203 M HN 0.720 nan 8.290 nan 0.000 0.299 204 E N 0.801 121.035 120.200 0.057 0.000 2.480 204 E HA 0.317 4.670 4.350 0.004 0.000 0.258 204 E C 1.491 178.137 176.600 0.077 0.000 0.984 204 E CA 1.343 57.779 56.400 0.059 0.000 0.930 204 E CB 0.173 29.894 29.700 0.035 0.000 0.936 204 E HN 0.505 nan 8.360 nan 0.000 0.466 205 G N 4.099 112.944 108.800 0.076 0.000 2.205 205 G HA2 -0.370 3.592 3.960 0.004 0.000 0.261 205 G HA3 -0.370 3.592 3.960 0.004 0.000 0.261 205 G C 0.457 175.403 174.900 0.078 0.000 0.980 205 G CA 0.306 45.441 45.100 0.059 0.000 0.632 205 G HN 0.666 nan 8.290 nan 0.000 0.533 206 F N 2.874 122.821 119.950 -0.006 0.000 2.171 206 F HA -0.024 4.505 4.527 0.004 0.000 0.300 206 F C 2.455 178.258 175.800 0.004 0.000 1.090 206 F CA 2.227 60.223 58.000 -0.008 0.000 1.293 206 F CB -0.046 38.947 39.000 -0.013 0.000 1.013 206 F HN 0.318 nan 8.300 nan 0.000 0.486 207 D N 0.256 120.664 120.400 0.014 0.000 2.144 207 D HA -0.233 4.409 4.640 0.004 0.000 0.199 207 D C 1.723 177.951 176.300 -0.120 0.000 0.984 207 D CA 1.500 55.465 54.000 -0.058 0.000 0.834 207 D CB -0.775 40.051 40.800 0.043 0.000 0.955 207 D HN 0.360 nan 8.370 nan 0.000 0.465 208 K N 0.374 120.724 120.400 -0.083 0.000 2.097 208 K HA -0.016 4.307 4.320 0.004 0.000 0.205 208 K C 2.410 178.959 176.600 -0.084 0.000 1.050 208 K CA 0.831 57.084 56.287 -0.057 0.000 0.938 208 K CB 0.023 32.506 32.500 -0.028 0.000 0.718 208 K HN 0.057 nan 8.250 nan 0.000 0.442 209 V N 1.754 121.558 119.914 -0.184 0.000 2.307 209 V HA -0.228 3.895 4.120 0.004 0.000 0.245 209 V C 2.216 178.169 176.094 -0.236 0.000 1.045 209 V CA 1.320 63.496 62.300 -0.206 0.000 1.024 209 V CB -0.417 31.247 31.823 -0.265 0.000 0.651 209 V HN 0.209 nan 8.190 nan 0.000 0.449 210 L N 0.380 121.321 121.223 -0.470 0.000 2.042 210 L HA -0.220 4.123 4.340 0.004 0.000 0.210 210 L C 2.505 179.296 176.870 -0.132 0.000 1.076 210 L CA 2.364 56.986 54.840 -0.364 0.000 0.749 210 L CB -0.661 41.137 42.059 -0.435 0.000 0.893 210 L HN 0.470 nan 8.230 nan 0.000 0.432 211 E N -1.426 118.725 120.200 -0.082 0.000 2.077 211 E HA -0.299 4.054 4.350 0.004 0.000 0.193 211 E C 2.209 178.823 176.600 0.024 0.000 0.989 211 E CA 1.372 57.765 56.400 -0.012 0.000 0.800 211 E CB -0.339 29.364 29.700 0.004 0.000 0.746 211 E HN 0.519 nan 8.360 nan 0.000 0.452 212 F N 1.314 121.213 119.950 -0.085 0.000 2.134 212 F HA -0.224 4.305 4.527 0.004 0.000 0.299 212 F C 1.936 177.718 175.800 -0.031 0.000 1.097 212 F CA 1.230 59.201 58.000 -0.049 0.000 1.264 212 F CB -0.080 38.882 39.000 -0.064 0.000 1.001 212 F HN 0.034 nan 8.300 nan 0.000 0.479 213 I N 0.631 121.179 120.570 -0.036 0.000 2.127 213 I HA -0.255 3.917 4.170 0.004 0.000 0.241 213 I C 2.420 178.465 176.117 -0.119 0.000 1.075 213 I CA 1.495 62.668 61.300 -0.212 0.000 1.334 213 I CB -1.479 36.354 38.000 -0.277 0.000 1.040 213 I HN 0.237 nan 8.210 nan 0.000 0.405 214 E N 1.041 121.201 120.200 -0.066 0.000 2.085 214 E HA -0.215 4.138 4.350 0.004 0.000 0.194 214 E C 2.195 178.784 176.600 -0.018 0.000 0.994 214 E CA 1.165 57.566 56.400 0.000 0.000 0.801 214 E CB -0.120 29.614 29.700 0.056 0.000 0.743 214 E HN 0.515 nan 8.360 nan 0.000 0.453 215 K N 0.382 120.741 120.400 -0.068 0.000 2.057 215 K HA -0.040 4.283 4.320 0.004 0.000 0.206 215 K C 2.392 178.911 176.600 -0.135 0.000 1.050 215 K CA 1.098 57.332 56.287 -0.088 0.000 0.935 215 K CB -0.078 32.365 32.500 -0.096 0.000 0.715 215 K HN -0.071 nan 8.250 nan 0.000 0.439 216 S N 0.902 116.464 115.700 -0.230 0.000 2.370 216 S HA -0.124 4.349 4.470 0.004 0.000 0.226 216 S C 2.119 176.654 174.600 -0.108 0.000 1.033 216 S CA 1.256 59.326 58.200 -0.216 0.000 1.011 216 S CB -0.252 62.811 63.200 -0.229 0.000 0.852 216 S HN 0.049 nan 8.310 nan 0.000 0.457 217 V N 1.848 121.746 119.914 -0.026 0.000 2.295 217 V HA -0.181 3.942 4.120 0.004 0.000 0.246 217 V C 2.153 178.212 176.094 -0.058 0.000 1.049 217 V CA 1.657 63.922 62.300 -0.057 0.000 1.024 217 V CB -0.529 31.247 31.823 -0.079 0.000 0.648 217 V HN 0.434 nan 8.190 nan 0.000 0.447 218 K N -0.265 120.120 120.400 -0.025 0.000 2.365 218 K HA -0.109 4.214 4.320 0.004 0.000 0.199 218 K C 1.888 178.465 176.600 -0.039 0.000 1.045 218 K CA 1.011 57.291 56.287 -0.011 0.000 0.962 218 K CB -0.071 32.435 32.500 0.009 0.000 0.759 218 K HN 0.554 nan 8.250 nan 0.000 0.469 219 E N 0.726 120.886 120.200 -0.066 0.000 2.478 219 E HA -0.042 4.311 4.350 0.004 0.000 0.194 219 E C 0.667 177.222 176.600 -0.075 0.000 1.045 219 E CA -0.061 56.300 56.400 -0.066 0.000 0.868 219 E CB 0.331 29.985 29.700 -0.076 0.000 0.885 219 E HN 0.126 nan 8.360 nan 0.000 0.505 220 V N 0.000 119.848 119.914 -0.111 0.000 2.409 220 V HA 0.000 4.123 4.120 0.004 0.000 0.244 220 V CA 0.000 62.221 62.300 -0.131 0.000 1.235 220 V CB 0.000 31.651 31.823 -0.287 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556