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 2eyo_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNSHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.900 176.870 0.051 0.000 1.165 7 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 7 L CB 0.000 42.063 42.059 0.006 0.000 0.961 8 H N -0.282 118.859 119.070 0.118 0.000 2.895 8 H HA 0.569 5.119 4.556 -0.011 0.000 0.373 8 H C -1.589 173.794 175.328 0.092 0.000 1.174 8 H CA -1.102 54.995 56.048 0.083 0.000 1.144 8 H CB 1.969 31.780 29.762 0.082 0.000 1.793 8 H HN 0.423 nan 8.280 nan 0.000 0.551 9 K N 1.363 121.834 120.400 0.119 0.000 2.144 9 K HA 0.366 4.680 4.320 -0.011 0.000 0.270 9 K C -0.279 176.400 176.600 0.131 0.000 1.005 9 K CA -0.482 55.840 56.287 0.059 0.000 0.932 9 K CB 1.434 33.881 32.500 -0.088 0.000 1.021 9 K HN 0.577 nan 8.250 nan 0.000 0.462 10 E N 2.324 122.610 120.200 0.144 0.000 2.288 10 E HA 0.303 4.646 4.350 -0.011 0.000 0.268 10 E C -2.557 174.132 176.600 0.148 0.000 0.885 10 E CA -2.381 54.136 56.400 0.196 0.000 0.767 10 E CB 1.905 31.832 29.700 0.379 0.000 1.220 10 E HN 0.339 nan 8.360 nan 0.000 0.427 11 P HA 0.248 nan 4.420 nan 0.000 0.274 11 P C -1.266 176.111 177.300 0.128 0.000 1.231 11 P CA -0.168 62.983 63.100 0.086 0.000 0.790 11 P CB 1.087 32.820 31.700 0.055 0.000 0.951 12 A N 1.418 124.287 122.820 0.081 0.000 2.593 12 A HA 0.762 5.075 4.320 -0.011 0.000 0.290 12 A C -0.989 176.622 177.584 0.046 0.000 1.126 12 A CA -0.442 51.652 52.037 0.095 0.000 0.695 12 A CB 1.078 20.102 19.000 0.039 0.000 1.290 12 A HN 0.414 nan 8.150 nan 0.000 0.414 13 T N 1.175 115.761 114.554 0.054 0.000 2.841 13 T HA 0.495 4.839 4.350 -0.011 0.000 0.283 13 T C -0.423 174.296 174.700 0.033 0.000 1.000 13 T CA -0.367 61.754 62.100 0.035 0.000 0.977 13 T CB 1.190 70.081 68.868 0.038 0.000 0.979 13 T HN 0.795 nan 8.240 nan 0.000 0.446 14 L N 3.730 124.963 121.223 0.016 0.000 2.490 14 L HA 0.318 4.651 4.340 -0.011 0.000 0.274 14 L C 0.423 177.311 176.870 0.030 0.000 1.201 14 L CA 0.629 55.478 54.840 0.016 0.000 0.869 14 L CB -0.084 41.977 42.059 0.004 0.000 1.123 14 L HN 0.763 nan 8.230 nan 0.000 0.484 15 I N 2.693 123.288 120.570 0.041 0.000 3.136 15 I HA 0.204 4.367 4.170 -0.011 0.000 0.262 15 I C 0.299 176.434 176.117 0.031 0.000 1.132 15 I CA 0.046 61.371 61.300 0.041 0.000 1.450 15 I CB 0.111 38.145 38.000 0.056 0.000 1.315 15 I HN 0.634 nan 8.210 nan 0.000 0.460 16 K N 1.063 121.483 120.400 0.033 0.000 2.583 16 K HA 0.537 4.850 4.320 -0.011 0.000 0.260 16 K C -1.732 174.882 176.600 0.024 0.000 0.931 16 K CA -0.626 55.675 56.287 0.024 0.000 0.849 16 K CB 1.736 34.249 32.500 0.022 0.000 1.347 16 K HN -0.005 nan 8.250 nan 0.000 0.425 17 A N 4.656 127.485 122.820 0.016 0.000 2.366 17 A HA 0.391 4.704 4.320 -0.011 0.000 0.272 17 A C 0.660 178.252 177.584 0.014 0.000 1.135 17 A CA -0.529 51.517 52.037 0.016 0.000 0.804 17 A CB 0.039 19.046 19.000 0.011 0.000 1.064 17 A HN 0.662 nan 8.150 nan 0.000 0.499 18 I N 0.343 120.920 120.570 0.013 0.000 3.790 18 I HA 0.193 4.356 4.170 -0.011 0.000 0.305 18 I C 0.327 176.441 176.117 -0.005 0.000 1.253 18 I CA 1.040 62.341 61.300 0.002 0.000 1.355 18 I CB -0.415 37.583 38.000 -0.004 0.000 1.137 18 I HN 0.662 nan 8.210 nan 0.000 0.435 19 D N -1.552 118.849 120.400 0.001 0.000 2.769 19 D HA 0.297 4.931 4.640 -0.011 0.000 0.309 19 D C 0.882 177.191 176.300 0.015 0.000 1.315 19 D CA 0.259 54.259 54.000 0.000 0.000 0.780 19 D CB 0.721 41.508 40.800 -0.021 0.000 1.312 19 D HN -0.035 nan 8.370 nan 0.000 0.437 20 G N -0.126 108.685 108.800 0.019 0.000 2.442 20 G HA2 -0.201 3.752 3.960 -0.011 0.000 0.219 20 G HA3 -0.201 3.752 3.960 -0.011 0.000 0.219 20 G C 0.745 175.660 174.900 0.026 0.000 1.141 20 G CA 1.748 46.867 45.100 0.031 0.000 0.763 20 G HN 0.572 nan 8.290 nan 0.000 0.554 21 D N -1.475 118.932 120.400 0.011 0.000 2.433 21 D HA 0.143 4.776 4.640 -0.011 0.000 0.211 21 D C 0.229 176.537 176.300 0.013 0.000 1.114 21 D CA 0.004 54.010 54.000 0.010 0.000 0.837 21 D CB 0.113 40.915 40.800 0.003 0.000 0.984 21 D HN 0.058 nan 8.370 nan 0.000 0.505 22 T N 0.024 114.586 114.554 0.014 0.000 2.991 22 T HA 0.552 4.896 4.350 -0.011 0.000 0.303 22 T C -0.865 173.856 174.700 0.036 0.000 1.015 22 T CA -0.585 61.529 62.100 0.024 0.000 1.007 22 T CB 2.405 71.268 68.868 -0.008 0.000 1.034 22 T HN -0.128 nan 8.240 nan 0.000 0.446 23 V N 2.819 122.774 119.914 0.069 0.000 2.876 23 V HA 0.611 4.724 4.120 -0.011 0.000 0.312 23 V C -0.300 175.867 176.094 0.122 0.000 1.085 23 V CA -1.147 61.194 62.300 0.067 0.000 0.945 23 V CB 2.332 34.176 31.823 0.034 0.000 1.017 23 V HN 0.839 nan 8.190 nan 0.000 0.428 24 K N 4.252 124.711 120.400 0.097 0.000 2.213 24 K HA 0.784 5.098 4.320 -0.011 0.000 0.270 24 K C -1.647 175.035 176.600 0.136 0.000 1.002 24 K CA -0.476 55.891 56.287 0.133 0.000 0.868 24 K CB 1.144 33.694 32.500 0.084 0.000 1.093 24 K HN 0.652 nan 8.250 nan 0.000 0.454 25 L N 3.422 124.774 121.223 0.215 0.000 2.354 25 L HA 0.484 4.817 4.340 -0.011 0.000 0.264 25 L C -0.547 176.455 176.870 0.219 0.000 1.008 25 L CA -1.446 53.496 54.840 0.170 0.000 0.819 25 L CB 1.999 44.109 42.059 0.085 0.000 1.339 25 L HN 0.692 nan 8.230 nan 0.000 0.420 26 M N 2.657 122.355 119.600 0.164 0.000 2.108 26 M HA 0.268 4.741 4.480 -0.011 0.000 0.347 26 M C -1.423 175.024 176.300 0.245 0.000 1.326 26 M CA 0.039 55.441 55.300 0.171 0.000 1.126 26 M CB 0.106 32.766 32.600 0.100 0.000 1.606 26 M HN 0.356 nan 8.290 nan 0.000 0.462 27 Y N 5.626 126.023 120.300 0.161 0.000 2.338 27 Y HA 0.419 4.962 4.550 -0.011 0.000 0.333 27 Y C -0.349 175.644 175.900 0.156 0.000 0.968 27 Y CA -0.795 57.416 58.100 0.185 0.000 1.123 27 Y CB 0.849 39.519 38.460 0.351 0.000 1.165 27 Y HN 0.723 nan 8.280 nan 0.000 0.452 28 K N 4.417 124.578 120.400 -0.398 0.000 3.096 28 K HA -0.176 4.137 4.320 -0.011 0.000 0.266 28 K C 0.776 177.309 176.600 -0.111 0.000 1.043 28 K CA 1.013 57.100 56.287 -0.333 0.000 0.758 28 K CB -1.869 30.333 32.500 -0.496 0.000 1.260 28 K HN 1.523 nan 8.250 nan 0.000 0.481 29 G N -0.663 108.114 108.800 -0.039 0.000 2.203 29 G HA2 -0.369 3.585 3.960 -0.011 0.000 0.263 29 G HA3 -0.369 3.585 3.960 -0.011 0.000 0.263 29 G C -0.052 174.868 174.900 0.033 0.000 1.012 29 G CA 0.941 46.044 45.100 0.005 0.000 0.749 29 G HN 0.474 nan 8.290 nan 0.000 0.512 30 Q N -0.152 119.687 119.800 0.065 0.000 2.353 30 Q HA 0.618 4.952 4.340 -0.011 0.000 0.268 30 Q C -2.617 173.462 176.000 0.133 0.000 1.045 30 Q CA -2.125 53.732 55.803 0.090 0.000 0.811 30 Q CB 2.538 31.333 28.738 0.096 0.000 1.305 30 Q HN 0.134 nan 8.270 nan 0.000 0.447 31 P HA 0.211 nan 4.420 nan 0.000 0.276 31 P C -1.198 176.177 177.300 0.124 0.000 1.235 31 P CA 0.047 63.217 63.100 0.116 0.000 0.772 31 P CB 0.615 32.361 31.700 0.077 0.000 0.871 32 M N 1.663 121.362 119.600 0.164 0.000 2.433 32 M HA 0.296 4.769 4.480 -0.011 0.000 0.290 32 M C -0.957 175.395 176.300 0.087 0.000 1.173 32 M CA -0.341 55.013 55.300 0.089 0.000 0.905 32 M CB 2.264 34.907 32.600 0.070 0.000 1.692 32 M HN 0.116 nan 8.290 nan 0.000 0.462 33 T N 3.572 118.115 114.554 -0.019 0.000 2.780 33 T HA 0.503 4.846 4.350 -0.011 0.000 0.294 33 T C -1.030 173.611 174.700 -0.098 0.000 0.949 33 T CA 0.099 62.206 62.100 0.012 0.000 1.074 33 T CB 0.076 68.941 68.868 -0.007 0.000 0.910 33 T HN 0.282 nan 8.240 nan 0.000 0.501 34 F N 2.192 122.134 119.950 -0.015 0.000 2.469 34 F HA 0.589 5.109 4.527 -0.012 0.000 0.332 34 F C 0.480 176.256 175.800 -0.039 0.000 1.103 34 F CA -1.195 56.782 58.000 -0.039 0.000 0.979 34 F CB 1.584 40.531 39.000 -0.087 0.000 1.137 34 F HN 0.293 nan 8.300 nan 0.000 0.463 35 R N 3.659 124.223 120.500 0.107 0.000 2.346 35 R HA 0.463 4.796 4.340 -0.011 0.000 0.311 35 R C -1.405 174.928 176.300 0.055 0.000 0.983 35 R CA -0.402 55.733 56.100 0.059 0.000 0.880 35 R CB 0.501 30.820 30.300 0.031 0.000 1.100 35 R HN 0.653 nan 8.270 nan 0.000 0.453 36 L N 6.065 127.306 121.223 0.029 0.000 2.410 36 L HA 0.168 4.501 4.340 -0.011 0.000 0.273 36 L C 0.352 177.205 176.870 -0.028 0.000 1.144 36 L CA -0.155 54.681 54.840 -0.007 0.000 0.863 36 L CB 0.354 42.415 42.059 0.004 0.000 1.140 36 L HN 0.638 nan 8.230 nan 0.000 0.463 37 L N 5.357 126.506 121.223 -0.122 0.000 2.490 37 L HA 0.005 4.338 4.340 -0.011 0.000 0.274 37 L C 1.080 177.947 176.870 -0.005 0.000 1.201 37 L CA 0.159 54.909 54.840 -0.150 0.000 0.869 37 L CB 0.431 42.168 42.059 -0.538 0.000 1.123 37 L HN 0.675 nan 8.230 nan 0.000 0.484 38 L N 2.126 123.385 121.223 0.059 0.000 4.950 38 L HA -0.178 4.156 4.340 -0.011 0.000 0.413 38 L C -0.252 176.671 176.870 0.088 0.000 1.020 38 L CA 0.293 55.196 54.840 0.106 0.000 1.239 38 L CB -1.783 40.387 42.059 0.185 0.000 2.004 38 L HN 0.547 nan 8.230 nan 0.000 0.658 39 V N -4.020 115.934 119.914 0.067 0.000 2.769 39 V HA 0.828 4.942 4.120 -0.011 0.000 0.312 39 V C -0.459 175.661 176.094 0.043 0.000 1.061 39 V CA -0.668 61.662 62.300 0.050 0.000 0.931 39 V CB 2.652 34.494 31.823 0.031 0.000 1.010 39 V HN 0.071 nan 8.190 nan 0.000 0.433 40 D N 2.956 123.376 120.400 0.033 0.000 2.425 40 D HA 0.535 5.168 4.640 -0.011 0.000 0.240 40 D C 0.101 176.395 176.300 -0.011 0.000 1.080 40 D CA 0.071 54.086 54.000 0.024 0.000 0.836 40 D CB 2.036 42.859 40.800 0.038 0.000 1.125 40 D HN 1.002 nan 8.370 nan 0.000 0.525 41 T N -0.658 113.888 114.554 -0.014 0.000 2.929 41 T HA 0.635 4.979 4.350 -0.011 0.000 0.284 41 T C -2.586 172.101 174.700 -0.022 0.000 1.014 41 T CA -2.174 59.905 62.100 -0.034 0.000 1.051 41 T CB 1.614 70.467 68.868 -0.024 0.000 1.028 41 T HN -0.078 nan 8.240 nan 0.000 0.485 42 P HA 0.263 nan 4.420 nan 0.000 0.268 42 P C -0.403 176.901 177.300 0.007 0.000 1.205 42 P CA -0.183 62.916 63.100 -0.001 0.000 0.771 42 P CB 0.372 32.086 31.700 0.023 0.000 0.858 43 E N 0.050 120.257 120.200 0.012 0.000 2.222 43 E HA 0.272 4.615 4.350 -0.011 0.000 0.267 43 E C 0.719 177.324 176.600 0.008 0.000 0.963 43 E CA -0.536 55.868 56.400 0.007 0.000 0.837 43 E CB 0.860 30.562 29.700 0.004 0.000 1.183 43 E HN 0.420 nan 8.360 nan 0.000 0.403 44 T N -1.387 113.167 114.554 0.000 0.000 3.057 44 T HA 0.135 4.478 4.350 -0.011 0.000 0.254 44 T C 0.556 175.257 174.700 0.000 0.000 1.094 44 T CA 0.299 62.399 62.100 0.000 0.000 1.088 44 T CB 0.174 69.041 68.868 -0.002 0.000 0.934 44 T HN 0.061 nan 8.240 nan 0.000 0.497 45 K N 0.123 120.517 120.400 -0.011 0.000 2.210 45 K HA 0.595 4.908 4.320 -0.011 0.000 0.236 45 K C -0.916 175.718 176.600 0.056 0.000 1.016 45 K CA -0.791 55.486 56.287 -0.016 0.000 0.913 45 K CB 0.472 32.922 32.500 -0.084 0.000 1.141 45 K HN 0.409 nan 8.250 nan 0.000 0.462 46 H N -0.834 118.215 119.070 -0.035 0.000 4.443 46 H HA -0.098 4.450 4.556 -0.012 0.000 0.305 46 H C -2.212 173.101 175.328 -0.025 0.000 0.701 46 H CA -0.510 55.516 56.048 -0.036 0.000 0.852 46 H CB 0.175 29.914 29.762 -0.039 0.000 1.134 46 H HN 0.520 nan 8.280 nan 0.000 0.326 47 P HA -0.032 nan 4.420 nan 0.000 0.245 47 P C 1.140 178.430 177.300 -0.016 0.000 1.206 47 P CA 0.647 63.761 63.100 0.024 0.000 0.781 47 P CB 0.220 31.930 31.700 0.017 0.000 0.994 48 K N 1.200 121.563 120.400 -0.061 0.000 2.089 48 K HA -0.162 4.151 4.320 -0.011 0.000 0.210 48 K C 1.846 178.425 176.600 -0.035 0.000 1.048 48 K CA 1.888 58.130 56.287 -0.076 0.000 0.926 48 K CB 0.103 32.522 32.500 -0.135 0.000 0.714 48 K HN 0.218 nan 8.250 nan 0.000 0.448 49 K N -2.540 117.852 120.400 -0.013 0.000 2.538 49 K HA 0.204 4.517 4.320 -0.011 0.000 0.215 49 K C 1.209 177.812 176.600 0.005 0.000 1.345 49 K CA 0.619 56.903 56.287 -0.004 0.000 0.985 49 K CB 1.003 33.502 32.500 -0.002 0.000 1.116 49 K HN 0.233 nan 8.250 nan 0.000 0.582 50 G N 2.038 110.850 108.800 0.021 0.000 2.595 50 G HA2 -0.327 3.626 3.960 -0.011 0.000 0.297 50 G HA3 -0.327 3.626 3.960 -0.011 0.000 0.297 50 G C -0.257 174.653 174.900 0.017 0.000 1.181 50 G CA 0.260 45.373 45.100 0.022 0.000 0.963 50 G HN 0.114 nan 8.290 nan 0.000 0.541 51 V N 3.005 122.921 119.914 0.003 0.000 2.320 51 V HA 0.430 4.543 4.120 -0.011 0.000 0.265 51 V C 0.547 176.634 176.094 -0.011 0.000 1.048 51 V CA -0.064 62.234 62.300 -0.004 0.000 0.865 51 V CB 0.588 32.404 31.823 -0.012 0.000 1.043 51 V HN 0.590 nan 8.190 nan 0.000 0.474 52 E N 2.889 123.086 120.200 -0.005 0.000 2.371 52 E HA 0.278 4.621 4.350 -0.011 0.000 0.257 52 E C -0.018 176.567 176.600 -0.026 0.000 1.134 52 E CA -0.852 55.542 56.400 -0.010 0.000 0.919 52 E CB 1.154 30.856 29.700 0.004 0.000 1.025 52 E HN 0.538 nan 8.360 nan 0.000 0.438 53 K N 1.060 121.435 120.400 -0.043 0.000 2.447 53 K HA -0.092 4.221 4.320 -0.011 0.000 0.281 53 K C -0.925 175.653 176.600 -0.036 0.000 1.031 53 K CA 0.211 56.427 56.287 -0.119 0.000 1.019 53 K CB 0.028 32.447 32.500 -0.136 0.000 0.918 53 K HN 0.585 nan 8.250 nan 0.000 0.476 54 Y N 0.728 120.994 120.300 -0.058 0.000 4.936 54 Y HA -0.272 4.275 4.550 -0.004 0.000 0.260 54 Y C 1.352 177.218 175.900 -0.056 0.000 0.928 54 Y CA 1.122 59.182 58.100 -0.067 0.000 1.869 54 Y CB -1.964 36.431 38.460 -0.108 0.000 1.344 54 Y HN 0.895 nan 8.280 nan 0.000 0.521 55 G N -0.045 108.789 108.800 0.056 0.000 2.414 55 G HA2 -0.166 3.787 3.960 -0.011 0.000 0.215 55 G HA3 -0.166 3.787 3.960 -0.011 0.000 0.215 55 G C -0.486 174.433 174.900 0.032 0.000 1.188 55 G CA 1.504 46.623 45.100 0.033 0.000 0.783 55 G HN 0.386 nan 8.290 nan 0.000 0.537 56 P HA -0.035 nan 4.420 nan 0.000 0.216 56 P C 1.405 178.734 177.300 0.049 0.000 1.150 56 P CA 1.286 64.399 63.100 0.021 0.000 0.837 56 P CB 0.072 31.773 31.700 0.001 0.000 0.786 57 E N -0.259 119.984 120.200 0.071 0.000 2.047 57 E HA -0.103 4.241 4.350 -0.011 0.000 0.191 57 E C 2.199 178.871 176.600 0.121 0.000 0.987 57 E CA 1.488 57.956 56.400 0.112 0.000 0.799 57 E CB -1.245 28.559 29.700 0.174 0.000 0.752 57 E HN 0.115 nan 8.360 nan 0.000 0.449 58 A N 0.333 123.203 122.820 0.084 0.000 1.908 58 A HA -0.231 4.082 4.320 -0.011 0.000 0.218 58 A C 2.332 179.978 177.584 0.104 0.000 1.181 58 A CA 2.024 54.094 52.037 0.054 0.000 0.627 58 A CB -0.897 18.105 19.000 0.003 0.000 0.818 58 A HN 0.265 nan 8.150 nan 0.000 0.445 59 S N -0.518 115.228 115.700 0.076 0.000 2.368 59 S HA -0.004 4.459 4.470 -0.011 0.000 0.224 59 S C 2.169 176.817 174.600 0.079 0.000 1.029 59 S CA 1.501 59.740 58.200 0.065 0.000 0.988 59 S CB -0.471 62.751 63.200 0.037 0.000 0.838 59 S HN 0.817 nan 8.310 nan 0.000 0.462 60 A N 0.409 123.281 122.820 0.087 0.000 1.933 60 A HA 0.020 4.333 4.320 -0.011 0.000 0.218 60 A C 1.961 179.604 177.584 0.097 0.000 1.175 60 A CA 1.449 53.531 52.037 0.075 0.000 0.628 60 A CB -1.039 18.003 19.000 0.068 0.000 0.814 60 A HN 0.671 nan 8.150 nan 0.000 0.444 61 F N 1.168 121.121 119.950 0.004 0.000 2.075 61 F HA -0.184 4.337 4.527 -0.010 0.000 0.297 61 F C 2.582 178.379 175.800 -0.006 0.000 1.113 61 F CA 2.418 60.418 58.000 -0.000 0.000 1.218 61 F CB -0.504 38.496 39.000 -0.001 0.000 0.984 61 F HN 0.210 nan 8.300 nan 0.000 0.472 62 T N 0.510 115.222 114.554 0.262 0.000 2.746 62 T HA -0.253 4.090 4.350 -0.011 0.000 0.267 62 T C 1.954 176.664 174.700 0.017 0.000 1.039 62 T CA 1.718 63.896 62.100 0.130 0.000 1.142 62 T CB -0.364 68.575 68.868 0.118 0.000 0.866 62 T HN 0.244 nan 8.240 nan 0.000 0.444 63 K N 0.904 121.314 120.400 0.018 0.000 2.001 63 K HA -0.216 4.097 4.320 -0.011 0.000 0.214 63 K C 2.259 178.833 176.600 -0.044 0.000 1.050 63 K CA 1.593 57.876 56.287 -0.008 0.000 0.934 63 K CB -0.065 32.437 32.500 0.003 0.000 0.718 63 K HN 0.028 nan 8.250 nan 0.000 0.443 64 K N 0.595 120.951 120.400 -0.074 0.000 2.063 64 K HA -0.147 4.166 4.320 -0.011 0.000 0.208 64 K C 2.032 178.549 176.600 -0.140 0.000 1.048 64 K CA 2.013 58.234 56.287 -0.110 0.000 0.928 64 K CB -0.205 32.203 32.500 -0.153 0.000 0.713 64 K HN 0.297 nan 8.250 nan 0.000 0.442 65 M N -0.264 119.215 119.600 -0.202 0.000 2.175 65 M HA -0.104 4.370 4.480 -0.011 0.000 0.264 65 M C 1.892 178.132 176.300 -0.100 0.000 1.063 65 M CA 1.379 56.560 55.300 -0.198 0.000 1.119 65 M CB 0.093 32.527 32.600 -0.277 0.000 1.377 65 M HN 0.066 nan 8.290 nan 0.000 0.415 66 V N 0.140 120.013 119.914 -0.068 0.000 2.649 66 V HA -0.110 4.003 4.120 -0.011 0.000 0.248 66 V C 1.650 177.723 176.094 -0.036 0.000 1.054 66 V CA 1.743 64.018 62.300 -0.042 0.000 1.073 66 V CB -0.383 31.422 31.823 -0.030 0.000 0.699 66 V HN 0.555 nan 8.190 nan 0.000 0.463 67 E N 0.347 120.524 120.200 -0.038 0.000 2.204 67 E HA -0.159 4.184 4.350 -0.011 0.000 0.194 67 E C 1.458 178.040 176.600 -0.030 0.000 0.989 67 E CA 1.478 57.861 56.400 -0.028 0.000 0.824 67 E CB -0.164 29.520 29.700 -0.026 0.000 0.756 67 E HN 0.727 nan 8.360 nan 0.000 0.477 68 N N 0.192 118.866 118.700 -0.043 0.000 2.336 68 N HA 0.110 4.843 4.740 -0.011 0.000 0.189 68 N C -0.221 175.269 175.510 -0.034 0.000 1.113 68 N CA -0.448 52.578 53.050 -0.040 0.000 0.858 68 N CB 0.611 39.065 38.487 -0.055 0.000 0.970 68 N HN -0.002 nan 8.380 nan 0.000 0.471 69 A N 0.878 123.681 122.820 -0.029 0.000 2.322 69 A HA 0.199 4.512 4.320 -0.011 0.000 0.269 69 A C 0.956 178.533 177.584 -0.011 0.000 1.094 69 A CA -0.314 51.712 52.037 -0.019 0.000 0.807 69 A CB 0.701 19.692 19.000 -0.015 0.000 1.047 69 A HN 0.161 nan 8.150 nan 0.000 0.487 70 K N 0.416 120.812 120.400 -0.007 0.000 2.137 70 K HA 0.029 4.343 4.320 -0.011 0.000 0.202 70 K C -0.194 176.407 176.600 0.000 0.000 1.052 70 K CA 1.017 57.302 56.287 -0.004 0.000 0.961 70 K CB 0.012 32.510 32.500 -0.003 0.000 0.741 70 K HN 0.595 nan 8.250 nan 0.000 0.452 71 K N 1.013 121.415 120.400 0.003 0.000 2.471 71 K HA 0.380 4.693 4.320 -0.011 0.000 0.252 71 K C -1.305 175.302 176.600 0.012 0.000 0.938 71 K CA -0.425 55.866 56.287 0.007 0.000 0.796 71 K CB 2.695 35.199 32.500 0.007 0.000 1.161 71 K HN -0.031 nan 8.250 nan 0.000 0.425 72 I N 1.579 122.155 120.570 0.009 0.000 2.412 72 I HA 0.308 4.471 4.170 -0.011 0.000 0.296 72 I C -1.067 175.056 176.117 0.010 0.000 0.987 72 I CA -0.219 61.084 61.300 0.006 0.000 1.180 72 I CB 1.233 39.219 38.000 -0.023 0.000 1.340 72 I HN 0.633 nan 8.210 nan 0.000 0.455 73 E N 6.047 126.267 120.200 0.033 0.000 2.317 73 E HA 0.520 4.863 4.350 -0.011 0.000 0.270 73 E C -1.385 175.223 176.600 0.013 0.000 0.885 73 E CA -0.903 55.517 56.400 0.033 0.000 0.760 73 E CB 2.747 32.463 29.700 0.027 0.000 1.227 73 E HN 0.479 nan 8.360 nan 0.000 0.434 74 V N -0.810 119.055 119.914 -0.082 0.000 2.667 74 V HA 0.614 4.728 4.120 -0.011 0.000 0.308 74 V C -0.495 175.520 176.094 -0.132 0.000 1.048 74 V CA -0.663 61.482 62.300 -0.259 0.000 0.928 74 V CB 1.754 33.140 31.823 -0.729 0.000 1.004 74 V HN 0.795 nan 8.190 nan 0.000 0.444 75 E N 3.104 123.265 120.200 -0.066 0.000 2.279 75 E HA 0.471 4.814 4.350 -0.011 0.000 0.252 75 E C -1.428 175.198 176.600 0.044 0.000 0.894 75 E CA -0.631 55.826 56.400 0.095 0.000 0.785 75 E CB 1.196 31.138 29.700 0.403 0.000 1.237 75 E HN 0.699 nan 8.360 nan 0.000 0.418 76 F N 2.011 122.009 119.950 0.080 0.000 2.406 76 F HA 0.136 4.657 4.527 -0.011 0.000 0.327 76 F C 1.385 177.228 175.800 0.071 0.000 1.153 76 F CA -0.003 58.024 58.000 0.044 0.000 1.218 76 F CB 0.624 39.631 39.000 0.012 0.000 1.215 76 F HN 0.474 nan 8.300 nan 0.000 0.570 77 D N 0.564 121.122 120.400 0.263 0.000 2.511 77 D HA 0.171 4.805 4.640 -0.011 0.000 0.276 77 D C 0.655 177.030 176.300 0.124 0.000 1.220 77 D CA -0.224 53.898 54.000 0.204 0.000 1.077 77 D CB 0.993 41.897 40.800 0.173 0.000 1.126 77 D HN 0.397 nan 8.370 nan 0.000 0.583 78 K N -0.633 119.819 120.400 0.086 0.000 2.418 78 K HA 0.181 4.494 4.320 -0.011 0.000 0.195 78 K C 1.035 177.660 176.600 0.043 0.000 1.035 78 K CA 0.091 56.411 56.287 0.056 0.000 1.003 78 K CB 0.410 32.937 32.500 0.045 0.000 0.793 78 K HN 0.299 nan 8.250 nan 0.000 0.494 79 G N 0.851 109.680 108.800 0.048 0.000 2.945 79 G HA2 0.041 3.995 3.960 -0.011 0.000 0.156 79 G HA3 0.041 3.995 3.960 -0.011 0.000 0.156 79 G C -0.713 174.191 174.900 0.007 0.000 1.375 79 G CA -0.572 44.546 45.100 0.030 0.000 1.039 79 G HN 0.054 nan 8.290 nan 0.000 0.586 80 Q N 0.259 120.059 119.800 -0.001 0.000 2.364 80 Q HA 0.212 4.545 4.340 -0.011 0.000 0.267 80 Q C 0.144 176.129 176.000 -0.026 0.000 0.999 80 Q CA 0.140 55.925 55.803 -0.029 0.000 0.886 80 Q CB 1.489 30.206 28.738 -0.036 0.000 1.243 80 Q HN 0.577 nan 8.270 nan 0.000 0.415 81 R N 0.476 120.926 120.500 -0.084 0.000 2.312 81 R HA 0.098 4.431 4.340 -0.011 0.000 0.205 81 R C 0.313 176.595 176.300 -0.029 0.000 0.904 81 R CA 0.692 56.736 56.100 -0.094 0.000 1.052 81 R CB 0.583 30.585 30.300 -0.497 0.000 1.014 81 R HN 0.868 nan 8.270 nan 0.000 0.503 82 T N -1.484 113.036 114.554 -0.056 0.000 2.906 82 T HA 0.338 4.681 4.350 -0.011 0.000 0.295 82 T C -0.730 173.942 174.700 -0.047 0.000 1.075 82 T CA -1.149 60.920 62.100 -0.052 0.000 1.005 82 T CB 2.361 71.184 68.868 -0.075 0.000 1.136 82 T HN -0.015 nan 8.240 nan 0.000 0.498 83 D N 0.003 120.383 120.400 -0.035 0.000 2.564 83 D HA 0.272 4.906 4.640 -0.011 0.000 0.273 83 D C 1.142 177.391 176.300 -0.085 0.000 1.192 83 D CA -1.016 52.961 54.000 -0.040 0.000 1.080 83 D CB 0.762 41.576 40.800 0.024 0.000 1.160 83 D HN 0.761 nan 8.370 nan 0.000 0.607 84 K N -1.174 119.122 120.400 -0.174 0.000 2.432 84 K HA -0.063 4.250 4.320 -0.011 0.000 0.196 84 K C 0.729 177.078 176.600 -0.419 0.000 1.038 84 K CA 0.720 56.819 56.287 -0.314 0.000 0.986 84 K CB -0.446 31.809 32.500 -0.407 0.000 0.782 84 K HN 0.392 nan 8.250 nan 0.000 0.485 85 Y N 0.682 120.958 120.300 -0.040 0.000 2.466 85 Y HA 0.224 4.768 4.550 -0.010 0.000 0.272 85 Y C 1.402 177.274 175.900 -0.046 0.000 1.169 85 Y CA 0.207 58.285 58.100 -0.036 0.000 1.285 85 Y CB 0.876 39.316 38.460 -0.034 0.000 1.078 85 Y HN 0.367 nan 8.280 nan 0.000 0.523 86 G N 0.765 109.583 108.800 0.030 0.000 2.176 86 G HA2 -0.284 3.670 3.960 -0.011 0.000 0.253 86 G HA3 -0.284 3.670 3.960 -0.011 0.000 0.253 86 G C 0.260 175.139 174.900 -0.034 0.000 0.979 86 G CA -0.422 44.674 45.100 -0.007 0.000 0.641 86 G HN 0.322 nan 8.290 nan 0.000 0.530 87 R N 0.590 121.082 120.500 -0.014 0.000 2.390 87 R HA 0.496 4.829 4.340 -0.011 0.000 0.291 87 R C 1.132 177.331 176.300 -0.169 0.000 1.070 87 R CA 0.063 56.106 56.100 -0.094 0.000 1.014 87 R CB 0.820 31.104 30.300 -0.028 0.000 1.007 87 R HN 0.283 nan 8.270 nan 0.000 0.466 88 G N 2.493 111.040 108.800 -0.422 0.000 2.491 88 G HA2 0.206 4.159 3.960 -0.011 0.000 0.238 88 G HA3 0.206 4.159 3.960 -0.011 0.000 0.238 88 G C -0.286 174.559 174.900 -0.091 0.000 1.277 88 G CA -0.540 44.320 45.100 -0.400 0.000 0.851 88 G HN 0.376 nan 8.290 nan 0.000 0.573 89 L N 1.781 123.073 121.223 0.115 0.000 2.294 89 L HA 0.656 4.989 4.340 -0.011 0.000 0.283 89 L C 0.385 177.299 176.870 0.073 0.000 1.015 89 L CA -0.375 54.516 54.840 0.085 0.000 0.831 89 L CB 1.161 43.252 42.059 0.053 0.000 1.217 89 L HN 0.718 nan 8.230 nan 0.000 0.420 90 A N 2.680 125.464 122.820 -0.060 0.000 2.610 90 A HA 0.725 5.038 4.320 -0.011 0.000 0.291 90 A C -1.887 175.498 177.584 -0.331 0.000 1.086 90 A CA -0.538 51.359 52.037 -0.233 0.000 0.677 90 A CB 1.038 19.851 19.000 -0.313 0.000 1.278 90 A HN 0.418 nan 8.150 nan 0.000 0.414 91 Y N 0.285 120.564 120.300 -0.035 0.000 2.313 91 Y HA 0.592 5.135 4.550 -0.012 0.000 0.332 91 Y C 0.391 176.169 175.900 -0.203 0.000 1.071 91 Y CA -0.264 57.781 58.100 -0.092 0.000 1.169 91 Y CB 1.183 39.658 38.460 0.025 0.000 1.192 91 Y HN 0.602 nan 8.280 nan 0.000 0.487 92 I N 3.937 124.403 120.570 -0.173 0.000 2.474 92 I HA 0.425 4.588 4.170 -0.011 0.000 0.294 92 I C -1.654 174.299 176.117 -0.272 0.000 1.005 92 I CA -0.967 60.224 61.300 -0.182 0.000 1.113 92 I CB 1.129 39.023 38.000 -0.178 0.000 1.289 92 I HN 0.555 nan 8.210 nan 0.000 0.436 93 Y N 5.593 125.864 120.300 -0.049 0.000 2.393 93 Y HA 0.664 5.208 4.550 -0.010 0.000 0.341 93 Y C 0.154 176.032 175.900 -0.037 0.000 0.988 93 Y CA -0.754 57.329 58.100 -0.029 0.000 1.078 93 Y CB 2.115 40.560 38.460 -0.026 0.000 1.203 93 Y HN 0.578 nan 8.280 nan 0.000 0.453 94 A N 2.474 125.355 122.820 0.102 0.000 2.285 94 A HA 0.513 4.827 4.320 -0.011 0.000 0.310 94 A C -0.642 176.973 177.584 0.051 0.000 1.266 94 A CA -0.752 51.313 52.037 0.045 0.000 0.832 94 A CB 0.126 19.126 19.000 -0.001 0.000 1.163 94 A HN 0.898 nan 8.150 nan 0.000 0.499 95 D N 2.162 122.586 120.400 0.041 0.000 2.697 95 D HA -0.211 4.423 4.640 -0.011 0.000 0.235 95 D C 1.246 177.574 176.300 0.046 0.000 1.167 95 D CA 2.507 56.525 54.000 0.029 0.000 0.656 95 D CB -1.210 39.598 40.800 0.012 0.000 1.025 95 D HN 1.882 nan 8.370 nan 0.000 0.419 96 G N -0.537 108.306 108.800 0.071 0.000 2.212 96 G HA2 -0.381 3.572 3.960 -0.011 0.000 0.266 96 G HA3 -0.381 3.572 3.960 -0.011 0.000 0.266 96 G C 0.359 175.371 174.900 0.186 0.000 0.978 96 G CA 0.777 45.921 45.100 0.074 0.000 0.632 96 G HN 0.493 nan 8.290 nan 0.000 0.537 97 K N 0.458 120.967 120.400 0.181 0.000 2.240 97 K HA 0.520 4.833 4.320 -0.011 0.000 0.271 97 K C 0.420 177.079 176.600 0.097 0.000 1.018 97 K CA -0.706 55.670 56.287 0.148 0.000 0.874 97 K CB 1.260 33.804 32.500 0.074 0.000 1.098 97 K HN 0.244 nan 8.250 nan 0.000 0.458 98 M N 4.378 123.969 119.600 -0.015 0.000 2.268 98 M HA -0.037 4.436 4.480 -0.011 0.000 0.349 98 M C 0.796 176.996 176.300 -0.166 0.000 1.485 98 M CA -0.001 55.060 55.300 -0.399 0.000 1.094 98 M CB 0.832 33.129 32.600 -0.506 0.000 1.843 98 M HN 0.489 nan 8.290 nan 0.000 0.460 99 V N 4.809 124.633 119.914 -0.151 0.000 2.407 99 V HA -0.293 3.820 4.120 -0.011 0.000 0.248 99 V C 1.617 177.714 176.094 0.006 0.000 1.055 99 V CA 2.178 64.470 62.300 -0.013 0.000 1.049 99 V CB -1.098 30.719 31.823 -0.010 0.000 0.662 99 V HN 0.838 nan 8.190 nan 0.000 0.455 100 N N 0.307 118.981 118.700 -0.043 0.000 2.104 100 N HA -0.189 4.544 4.740 -0.011 0.000 0.190 100 N C 1.910 177.413 175.510 -0.011 0.000 1.024 100 N CA 1.441 54.493 53.050 0.003 0.000 0.853 100 N CB -0.357 38.174 38.487 0.073 0.000 1.008 100 N HN 0.488 nan 8.380 nan 0.000 0.424 101 E N 0.832 121.008 120.200 -0.039 0.000 2.072 101 E HA -0.048 4.295 4.350 -0.011 0.000 0.191 101 E C 1.804 178.378 176.600 -0.043 0.000 0.985 101 E CA 0.917 57.275 56.400 -0.070 0.000 0.801 101 E CB -0.137 29.515 29.700 -0.079 0.000 0.750 101 E HN 0.319 nan 8.360 nan 0.000 0.452 102 A N 1.776 124.609 122.820 0.021 0.000 1.908 102 A HA -0.167 4.146 4.320 -0.011 0.000 0.218 102 A C 2.345 179.893 177.584 -0.060 0.000 1.181 102 A CA 1.165 53.260 52.037 0.096 0.000 0.627 102 A CB -0.614 18.558 19.000 0.285 0.000 0.818 102 A HN 0.289 nan 8.150 nan 0.000 0.445 103 L N -0.732 120.429 121.223 -0.104 0.000 2.046 103 L HA -0.132 4.201 4.340 -0.011 0.000 0.208 103 L C 2.658 179.379 176.870 -0.248 0.000 1.077 103 L CA 1.831 56.474 54.840 -0.327 0.000 0.747 103 L CB -1.145 40.815 42.059 -0.165 0.000 0.896 103 L HN 0.379 nan 8.230 nan 0.000 0.432 104 V N 0.062 119.902 119.914 -0.123 0.000 2.358 104 V HA -0.252 3.861 4.120 -0.011 0.000 0.246 104 V C 2.804 178.868 176.094 -0.050 0.000 1.047 104 V CA 1.568 63.831 62.300 -0.063 0.000 1.035 104 V CB -0.230 31.571 31.823 -0.036 0.000 0.658 104 V HN 0.393 nan 8.190 nan 0.000 0.452 105 R N 0.266 120.719 120.500 -0.079 0.000 2.120 105 R HA -0.092 4.242 4.340 -0.011 0.000 0.234 105 R C 2.023 178.289 176.300 -0.056 0.000 1.123 105 R CA 1.590 57.656 56.100 -0.056 0.000 0.975 105 R CB -0.457 29.816 30.300 -0.044 0.000 0.866 105 R HN 0.526 nan 8.270 nan 0.000 0.446 106 Q N -0.661 119.056 119.800 -0.138 0.000 2.403 106 Q HA 0.207 4.540 4.340 -0.011 0.000 0.203 106 Q C 0.517 176.417 176.000 -0.167 0.000 0.932 106 Q CA 0.735 56.437 55.803 -0.169 0.000 0.945 106 Q CB 0.612 29.134 28.738 -0.359 0.000 1.045 106 Q HN 0.560 nan 8.270 nan 0.000 0.511 107 G N 1.367 110.106 108.800 -0.103 0.000 2.198 107 G HA2 -0.255 3.698 3.960 -0.011 0.000 0.257 107 G HA3 -0.255 3.698 3.960 -0.011 0.000 0.257 107 G C 0.446 175.113 174.900 -0.388 0.000 1.042 107 G CA 0.326 45.338 45.100 -0.147 0.000 0.791 107 G HN 0.419 nan 8.290 nan 0.000 0.502 108 L N -0.694 120.324 121.223 -0.342 0.000 2.808 108 L HA 0.649 4.982 4.340 -0.011 0.000 0.246 108 L C 1.033 177.751 176.870 -0.253 0.000 1.153 108 L CA 0.581 55.212 54.840 -0.348 0.000 0.956 108 L CB 0.259 42.082 42.059 -0.393 0.000 1.270 108 L HN 0.641 nan 8.230 nan 0.000 0.528 109 A N -0.097 122.592 122.820 -0.218 0.000 2.605 109 A HA 0.647 4.960 4.320 -0.011 0.000 0.294 109 A C -1.261 176.278 177.584 -0.074 0.000 1.062 109 A CA -0.709 51.249 52.037 -0.132 0.000 0.682 109 A CB 1.460 20.411 19.000 -0.081 0.000 1.278 109 A HN 0.026 nan 8.150 nan 0.000 0.410 110 K N 0.410 120.792 120.400 -0.030 0.000 2.166 110 K HA 0.645 4.959 4.320 -0.011 0.000 0.245 110 K C -0.644 176.002 176.600 0.077 0.000 0.967 110 K CA -0.853 55.486 56.287 0.086 0.000 0.863 110 K CB 2.027 34.583 32.500 0.093 0.000 1.107 110 K HN 0.385 nan 8.250 nan 0.000 0.436 111 V N 2.335 122.306 119.914 0.095 0.000 2.572 111 V HA 0.106 4.220 4.120 -0.011 0.000 0.291 111 V C 0.516 176.647 176.094 0.062 0.000 1.039 111 V CA -0.238 62.099 62.300 0.062 0.000 1.055 111 V CB 0.724 32.571 31.823 0.040 0.000 0.969 111 V HN 0.907 nan 8.190 nan 0.000 0.482 112 A N 4.597 127.455 122.820 0.064 0.000 2.280 112 A HA 0.415 4.729 4.320 -0.011 0.000 0.268 112 A C -0.360 177.262 177.584 0.064 0.000 1.111 112 A CA -0.342 51.747 52.037 0.088 0.000 0.814 112 A CB 0.037 19.105 19.000 0.112 0.000 1.093 112 A HN 0.790 nan 8.150 nan 0.000 0.498 113 Y N 0.582 120.864 120.300 -0.029 0.000 2.620 113 Y HA 0.325 4.867 4.550 -0.012 0.000 0.330 113 Y C 0.137 175.873 175.900 -0.274 0.000 1.186 113 Y CA 0.628 58.640 58.100 -0.148 0.000 1.467 113 Y CB 0.372 38.727 38.460 -0.175 0.000 1.262 113 Y HN 0.374 nan 8.280 nan 0.000 0.550 114 V N 7.408 126.955 119.914 -0.612 0.000 2.539 114 V HA 0.166 4.280 4.120 -0.011 0.000 0.292 114 V C -1.003 174.807 176.094 -0.474 0.000 1.045 114 V CA -0.720 61.363 62.300 -0.361 0.000 0.945 114 V CB 0.981 32.659 31.823 -0.243 0.000 0.993 114 V HN 0.600 nan 8.190 nan 0.000 0.464 115 Y N 2.771 123.107 120.300 0.061 0.000 2.345 115 Y HA 0.461 5.004 4.550 -0.011 0.000 0.331 115 Y C 0.432 176.359 175.900 0.045 0.000 0.959 115 Y CA -0.775 57.373 58.100 0.081 0.000 1.204 115 Y CB 1.302 39.823 38.460 0.101 0.000 1.135 115 Y HN 0.505 nan 8.280 nan 0.000 0.477 116 K N 4.421 124.905 120.400 0.141 0.000 2.355 116 K HA 0.128 4.441 4.320 -0.011 0.000 0.270 116 K C -1.722 174.941 176.600 0.105 0.000 1.003 116 K CA -1.254 55.089 56.287 0.093 0.000 0.957 116 K CB 0.460 32.994 32.500 0.056 0.000 0.939 116 K HN 0.371 nan 8.250 nan 0.000 0.482 117 P HA 0.106 nan 4.420 nan 0.000 0.254 117 P C -0.935 176.409 177.300 0.073 0.000 1.494 117 P CA -0.005 63.133 63.100 0.062 0.000 0.961 117 P CB 0.278 32.007 31.700 0.047 0.000 1.493 118 N N 2.645 121.403 118.700 0.096 0.000 3.245 118 N HA 0.038 4.771 4.740 -0.011 0.000 0.296 118 N C 0.383 175.968 175.510 0.124 0.000 1.254 118 N CA 0.114 53.228 53.050 0.107 0.000 1.190 118 N CB -0.492 38.055 38.487 0.099 0.000 1.460 118 N HN 0.278 nan 8.380 nan 0.000 0.538 119 N N -1.788 116.976 118.700 0.108 0.000 2.301 119 N HA 0.074 4.807 4.740 -0.011 0.000 0.247 119 N C 0.240 175.791 175.510 0.068 0.000 1.347 119 N CA -0.310 52.800 53.050 0.099 0.000 0.844 119 N CB -0.117 38.397 38.487 0.045 0.000 1.332 119 N HN -0.187 nan 8.380 nan 0.000 0.494 120 S N 0.287 116.005 115.700 0.030 0.000 2.383 120 S HA -0.109 4.354 4.470 -0.011 0.000 0.229 120 S C 0.723 175.189 174.600 -0.222 0.000 1.030 120 S CA 1.014 59.127 58.200 -0.146 0.000 1.002 120 S CB -0.359 62.660 63.200 -0.302 0.000 0.829 120 S HN 0.521 nan 8.310 nan 0.000 0.467 121 H N 0.371 119.424 119.070 -0.028 0.000 2.505 121 H HA 0.302 4.851 4.556 -0.011 0.000 0.289 121 H C 1.642 177.000 175.328 0.050 0.000 1.052 121 H CA -0.116 55.892 56.048 -0.066 0.000 1.156 121 H CB -0.124 29.452 29.762 -0.309 0.000 1.507 121 H HN 0.543 nan 8.280 nan 0.000 0.548 122 E N 0.851 121.133 120.200 0.138 0.000 2.058 122 E HA -0.181 4.162 4.350 -0.011 0.000 0.194 122 E C 1.465 178.108 176.600 0.072 0.000 0.997 122 E CA 0.914 57.373 56.400 0.098 0.000 0.801 122 E CB 0.468 30.195 29.700 0.045 0.000 0.746 122 E HN 0.255 nan 8.360 nan 0.000 0.450 123 Q N -0.255 119.589 119.800 0.074 0.000 2.046 123 Q HA -0.192 4.142 4.340 -0.011 0.000 0.200 123 Q C 2.112 178.160 176.000 0.080 0.000 0.975 123 Q CA 1.723 57.561 55.803 0.057 0.000 0.836 123 Q CB -0.668 28.101 28.738 0.051 0.000 0.896 123 Q HN 0.480 nan 8.270 nan 0.000 0.428 124 H N 0.740 119.821 119.070 0.019 0.000 2.353 124 H HA -0.067 4.483 4.556 -0.010 0.000 0.298 124 H C 1.993 177.319 175.328 -0.003 0.000 1.103 124 H CA 1.657 57.707 56.048 0.003 0.000 1.293 124 H CB -0.280 29.480 29.762 -0.004 0.000 1.372 124 H HN 0.110 nan 8.280 nan 0.000 0.501 125 L N -0.348 120.817 121.223 -0.097 0.000 2.056 125 L HA -0.114 4.220 4.340 -0.011 0.000 0.207 125 L C 2.771 179.584 176.870 -0.095 0.000 1.078 125 L CA 1.300 56.056 54.840 -0.139 0.000 0.749 125 L CB -0.334 41.723 42.059 -0.004 0.000 0.901 125 L HN 0.270 nan 8.230 nan 0.000 0.433 126 R N 0.093 120.565 120.500 -0.046 0.000 2.120 126 R HA -0.189 4.144 4.340 -0.011 0.000 0.234 126 R C 2.308 178.564 176.300 -0.072 0.000 1.123 126 R CA 1.174 57.246 56.100 -0.048 0.000 0.975 126 R CB -0.173 30.106 30.300 -0.034 0.000 0.866 126 R HN 0.294 nan 8.270 nan 0.000 0.446 127 K N 0.341 120.696 120.400 -0.074 0.000 2.097 127 K HA -0.062 4.252 4.320 -0.011 0.000 0.205 127 K C 1.761 178.299 176.600 -0.104 0.000 1.050 127 K CA 1.576 57.817 56.287 -0.075 0.000 0.938 127 K CB 0.108 32.585 32.500 -0.038 0.000 0.718 127 K HN -0.009 nan 8.250 nan 0.000 0.442 128 S N 1.028 116.637 115.700 -0.152 0.000 2.406 128 S HA -0.122 4.341 4.470 -0.011 0.000 0.228 128 S C 1.711 176.255 174.600 -0.093 0.000 1.020 128 S CA 1.095 59.212 58.200 -0.138 0.000 0.965 128 S CB -0.093 62.990 63.200 -0.196 0.000 0.798 128 S HN 0.449 nan 8.310 nan 0.000 0.488 129 E N 1.377 121.529 120.200 -0.080 0.000 2.106 129 E HA -0.120 4.224 4.350 -0.011 0.000 0.192 129 E C 2.094 178.586 176.600 -0.181 0.000 0.984 129 E CA 0.939 57.309 56.400 -0.050 0.000 0.806 129 E CB -0.198 29.500 29.700 -0.004 0.000 0.750 129 E HN 0.480 nan 8.360 nan 0.000 0.458 130 A N 0.688 123.403 122.820 -0.174 0.000 1.933 130 A HA -0.225 4.089 4.320 -0.011 0.000 0.218 130 A C 2.095 179.558 177.584 -0.202 0.000 1.175 130 A CA 1.629 53.536 52.037 -0.218 0.000 0.628 130 A CB -0.495 18.414 19.000 -0.152 0.000 0.814 130 A HN 0.258 nan 8.150 nan 0.000 0.444 131 Q N -0.167 119.550 119.800 -0.138 0.000 2.079 131 Q HA 0.015 4.348 4.340 -0.011 0.000 0.200 131 Q C 2.066 178.004 176.000 -0.104 0.000 0.974 131 Q CA 2.005 57.746 55.803 -0.104 0.000 0.840 131 Q CB -0.596 28.101 28.738 -0.069 0.000 0.898 131 Q HN 0.552 nan 8.270 nan 0.000 0.430 132 A N 0.350 123.115 122.820 -0.091 0.000 1.933 132 A HA -0.200 4.113 4.320 -0.011 0.000 0.218 132 A C 2.029 179.556 177.584 -0.095 0.000 1.175 132 A CA 1.780 53.810 52.037 -0.012 0.000 0.628 132 A CB -0.564 18.515 19.000 0.131 0.000 0.814 132 A HN 0.396 nan 8.150 nan 0.000 0.444 133 K N 0.306 120.407 120.400 -0.499 0.000 2.057 133 K HA -0.180 4.133 4.320 -0.011 0.000 0.206 133 K C 2.073 178.497 176.600 -0.294 0.000 1.050 133 K CA 1.841 57.677 56.287 -0.752 0.000 0.935 133 K CB -0.188 31.668 32.500 -1.073 0.000 0.715 133 K HN 0.418 nan 8.250 nan 0.000 0.439 134 K N 0.789 121.055 120.400 -0.224 0.000 2.147 134 K HA -0.139 4.174 4.320 -0.011 0.000 0.205 134 K C 1.116 177.675 176.600 -0.069 0.000 1.049 134 K CA 1.789 57.999 56.287 -0.127 0.000 0.936 134 K CB 0.109 32.544 32.500 -0.109 0.000 0.722 134 K HN 0.256 nan 8.250 nan 0.000 0.446 135 E N 0.552 120.722 120.200 -0.051 0.000 2.489 135 E HA 0.030 4.374 4.350 -0.011 0.000 0.193 135 E C -0.582 176.031 176.600 0.021 0.000 1.057 135 E CA -0.028 56.366 56.400 -0.010 0.000 0.866 135 E CB 0.306 30.004 29.700 -0.003 0.000 0.916 135 E HN 0.196 nan 8.360 nan 0.000 0.500 136 K N 0.728 121.150 120.400 0.037 0.000 3.077 136 K HA -0.203 4.111 4.320 -0.011 0.000 0.264 136 K C -0.744 175.926 176.600 0.117 0.000 1.008 136 K CA 0.247 56.597 56.287 0.106 0.000 0.740 136 K CB -1.764 30.777 32.500 0.068 0.000 1.273 136 K HN 0.137 nan 8.250 nan 0.000 0.477 137 L N 1.248 122.552 121.223 0.135 0.000 2.349 137 L HA 0.135 4.468 4.340 -0.011 0.000 0.275 137 L C 1.518 178.353 176.870 -0.060 0.000 1.115 137 L CA -0.018 54.853 54.840 0.052 0.000 0.820 137 L CB 0.564 42.645 42.059 0.037 0.000 1.135 137 L HN 0.283 nan 8.230 nan 0.000 0.445 138 N N 1.962 120.562 118.700 -0.166 0.000 1.866 138 N HA -0.364 4.369 4.740 -0.011 0.000 0.151 138 N C 1.289 176.286 175.510 -0.855 0.000 0.464 138 N CA 2.661 55.392 53.050 -0.530 0.000 1.302 138 N CB -0.796 37.323 38.487 -0.613 0.000 1.343 138 N HN 0.796 nan 8.380 nan 0.000 0.418 139 I N -2.563 117.354 120.570 -1.089 0.000 2.567 139 I HA -0.074 4.090 4.170 -0.011 0.000 0.257 139 I C 1.562 177.303 176.117 -0.625 0.000 1.184 139 I CA 1.500 62.236 61.300 -0.940 0.000 1.451 139 I CB -0.640 36.753 38.000 -1.012 0.000 1.089 139 I HN 0.369 nan 8.210 nan 0.000 0.441 140 W N 2.627 123.819 121.300 -0.180 0.000 3.353 140 W HA 0.218 4.873 4.660 -0.008 0.000 0.304 140 W C 1.642 178.127 176.519 -0.056 0.000 1.273 140 W CA -0.235 57.054 57.345 -0.093 0.000 1.773 140 W CB -0.145 29.262 29.460 -0.089 0.000 1.095 140 W HN 0.147 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.753 115.700 0.088 0.000 2.498 141 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 141 S CA 0.000 58.257 58.200 0.096 0.000 1.107 141 S CB 0.000 63.251 63.200 0.085 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517