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 2ag2_1_C DATA FIRST_RESID 3 DATA SEQUENCE SSFSWDNcDE GKDPAVIRSL TLEPDPIVVP GNVTLSVVGS TSVPLSSPLK DATA SEQUENCE VDLVLEKEVA GLWIKIPcTD YIGScTFEHF cDVLDMLIPT GEPcPEPLRT DATA SEQUENCE YGLPcHcPFK EGTYSLPKSE FVVPDLELPS WLTTGNYRIE SVLSSSGKRL DATA SEQUENCE GcIKIAASLK GI 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.669 174.600 0.114 0.000 1.055 3 S CA 0.000 58.255 58.200 0.091 0.000 1.107 3 S CB 0.000 63.271 63.200 0.118 0.000 0.593 4 S N 0.260 116.038 115.700 0.130 0.000 2.638 4 S HA 0.745 5.215 4.470 -0.000 0.000 0.274 4 S C -0.991 173.729 174.600 0.200 0.000 1.157 4 S CA -0.719 57.579 58.200 0.164 0.000 0.826 4 S CB 0.870 64.151 63.200 0.135 0.000 1.139 4 S HN 0.949 nan 8.310 nan 0.000 0.474 5 F N 2.466 122.476 119.950 0.099 0.000 2.518 5 F HA 0.530 5.057 4.527 -0.000 0.000 0.359 5 F C 0.460 176.331 175.800 0.119 0.000 1.118 5 F CA 1.331 59.401 58.000 0.116 0.000 1.287 5 F CB 0.610 39.680 39.000 0.116 0.000 1.132 5 F HN 1.037 nan 8.300 nan 0.000 0.587 6 S N 6.074 121.236 115.700 -0.895 0.000 2.586 6 S HA 0.555 5.025 4.470 -0.000 0.000 0.277 6 S C -1.590 172.664 174.600 -0.576 0.000 1.131 6 S CA -1.016 56.830 58.200 -0.591 0.000 0.848 6 S CB 1.275 64.312 63.200 -0.272 0.000 1.091 6 S HN 1.104 nan 8.310 nan 0.000 0.453 7 W N 0.871 121.890 121.300 -0.469 0.000 3.074 7 W HA 0.831 5.491 4.660 -0.000 0.000 0.332 7 W C -2.114 174.304 176.519 -0.168 0.000 1.253 7 W CA -0.545 56.615 57.345 -0.309 0.000 1.180 7 W CB 0.732 30.047 29.460 -0.243 0.000 1.445 7 W HN 0.749 nan 8.180 nan 0.000 0.573 8 D N 1.215 121.612 120.400 -0.006 0.000 2.769 8 D HA 0.113 4.753 4.640 -0.000 0.000 0.219 8 D C -0.893 175.462 176.300 0.092 0.000 1.245 8 D CA -0.523 53.367 54.000 -0.183 0.000 0.801 8 D CB 2.213 42.882 40.800 -0.219 0.000 1.598 8 D HN 0.225 nan 8.370 nan 0.000 0.485 9 N N 0.334 119.092 118.700 0.096 0.000 2.525 9 N HA 0.093 4.833 4.740 -0.000 0.000 0.271 9 N C 1.141 176.658 175.510 0.012 0.000 1.194 9 N CA -0.124 52.989 53.050 0.105 0.000 0.964 9 N CB 1.257 39.808 38.487 0.107 0.000 1.126 9 N HN 0.451 nan 8.380 nan 0.000 0.452 10 c N -0.368 118.232 118.600 0.001 0.000 2.450 10 c HA 0.032 4.602 4.570 -0.000 0.000 0.279 10 c C 0.469 174.542 174.090 -0.028 0.000 1.335 10 c CA 0.253 56.566 56.329 -0.027 0.000 1.749 10 c CB -0.368 42.123 42.510 -0.032 0.000 1.963 10 c HN 0.608 nan 8.230 nan 0.000 0.501 11 D N 0.171 120.562 120.400 -0.015 0.000 2.714 11 D HA 0.043 4.683 4.640 -0.000 0.000 0.264 11 D C 0.779 177.078 176.300 -0.002 0.000 1.231 11 D CA 0.124 54.115 54.000 -0.014 0.000 0.802 11 D CB 0.100 40.892 40.800 -0.015 0.000 1.319 11 D HN 0.634 nan 8.370 nan 0.000 0.528 12 E N 0.562 120.762 120.200 0.000 0.000 2.065 12 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 12 E C 1.821 178.428 176.600 0.012 0.000 1.016 12 E CA 1.636 58.044 56.400 0.014 0.000 0.818 12 E CB -0.384 29.322 29.700 0.010 0.000 0.749 12 E HN 0.275 nan 8.360 nan 0.000 0.453 13 G N 1.026 109.828 108.800 0.003 0.000 2.498 13 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 13 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 13 G C 1.514 176.417 174.900 0.005 0.000 1.119 13 G CA 0.902 46.004 45.100 0.004 0.000 0.766 13 G HN 0.311 nan 8.290 nan 0.000 0.552 14 K N -0.163 120.239 120.400 0.004 0.000 2.225 14 K HA 0.056 4.376 4.320 -0.000 0.000 0.204 14 K C -0.168 176.436 176.600 0.008 0.000 1.047 14 K CA -0.054 56.236 56.287 0.004 0.000 0.970 14 K CB 0.276 32.775 32.500 -0.001 0.000 0.939 14 K HN 0.055 nan 8.250 nan 0.000 0.472 15 D N 2.712 123.117 120.400 0.008 0.000 2.424 15 D HA -0.017 4.623 4.640 -0.000 0.000 0.244 15 D C -1.616 174.695 176.300 0.018 0.000 1.134 15 D CA -1.378 52.628 54.000 0.011 0.000 0.881 15 D CB 1.234 42.038 40.800 0.007 0.000 1.191 15 D HN 0.194 nan 8.370 nan 0.000 0.445 16 P HA -0.051 nan 4.420 nan 0.000 0.221 16 P C -0.092 177.229 177.300 0.034 0.000 1.150 16 P CA 0.610 63.727 63.100 0.029 0.000 0.800 16 P CB 0.489 32.207 31.700 0.030 0.000 0.787 17 A N 0.981 123.815 122.820 0.023 0.000 2.271 17 A HA 0.572 4.892 4.320 -0.000 0.000 0.317 17 A C -0.100 177.494 177.584 0.016 0.000 1.245 17 A CA -0.510 51.538 52.037 0.018 0.000 0.857 17 A CB 0.903 19.898 19.000 -0.008 0.000 1.175 17 A HN 0.057 nan 8.150 nan 0.000 0.512 18 V N 0.703 120.635 119.914 0.030 0.000 3.114 18 V HA 0.701 4.821 4.120 -0.000 0.000 0.308 18 V C -0.859 175.261 176.094 0.043 0.000 1.168 18 V CA -1.128 61.201 62.300 0.049 0.000 1.015 18 V CB 1.739 33.606 31.823 0.073 0.000 1.050 18 V HN 0.598 nan 8.190 nan 0.000 0.433 19 I N 3.367 123.975 120.570 0.063 0.000 2.365 19 I HA 0.573 4.743 4.170 -0.000 0.000 0.291 19 I C 1.123 177.299 176.117 0.097 0.000 1.004 19 I CA -0.239 61.036 61.300 -0.042 0.000 1.311 19 I CB 1.720 39.553 38.000 -0.280 0.000 1.401 19 I HN 0.793 nan 8.210 nan 0.000 0.491 20 R N 3.151 123.679 120.500 0.046 0.000 2.128 20 R HA 0.134 4.474 4.340 -0.000 0.000 0.211 20 R C 0.312 176.757 176.300 0.241 0.000 1.067 20 R CA 0.491 56.690 56.100 0.164 0.000 1.010 20 R CB 0.041 30.395 30.300 0.090 0.000 0.922 20 R HN 0.767 nan 8.270 nan 0.000 0.457 21 S N -0.297 115.407 115.700 0.008 0.000 2.550 21 S HA 0.623 5.093 4.470 -0.000 0.000 0.270 21 S C -1.293 173.113 174.600 -0.325 0.000 1.145 21 S CA -0.982 57.251 58.200 0.055 0.000 0.852 21 S CB 2.144 65.403 63.200 0.099 0.000 1.119 21 S HN 0.031 nan 8.310 nan 0.000 0.465 22 L N 1.498 122.515 121.223 -0.342 0.000 2.588 22 L HA 0.780 5.120 4.340 -0.000 0.000 0.263 22 L C -0.936 175.910 176.870 -0.039 0.000 0.935 22 L CA 0.239 54.816 54.840 -0.438 0.000 0.891 22 L CB 1.987 43.409 42.059 -1.060 0.000 1.318 22 L HN 1.184 nan 8.230 nan 0.000 0.409 23 T N 2.530 117.048 114.554 -0.059 0.000 2.876 23 T HA 0.803 5.153 4.350 -0.000 0.000 0.289 23 T C -1.331 173.182 174.700 -0.311 0.000 1.014 23 T CA -0.648 61.409 62.100 -0.072 0.000 0.986 23 T CB 1.725 70.582 68.868 -0.019 0.000 1.021 23 T HN 0.702 nan 8.240 nan 0.000 0.458 24 L N 1.804 122.636 121.223 -0.652 0.000 2.491 24 L HA 0.610 4.950 4.340 -0.000 0.000 0.267 24 L C -1.088 175.499 176.870 -0.473 0.000 0.971 24 L CA -0.298 54.145 54.840 -0.661 0.000 0.857 24 L CB 1.620 43.020 42.059 -1.099 0.000 1.226 24 L HN 0.931 nan 8.230 nan 0.000 0.408 25 E N 6.043 126.111 120.200 -0.220 0.000 2.312 25 E HA 0.607 4.957 4.350 -0.000 0.000 0.267 25 E C -2.652 173.913 176.600 -0.060 0.000 0.894 25 E CA -1.921 54.411 56.400 -0.113 0.000 0.773 25 E CB 2.211 31.873 29.700 -0.063 0.000 1.241 25 E HN 0.379 nan 8.360 nan 0.000 0.432 26 P HA 0.141 nan 4.420 nan 0.000 0.279 26 P C -0.906 176.394 177.300 0.000 0.000 1.282 26 P CA -0.197 62.897 63.100 -0.009 0.000 0.788 26 P CB 0.714 32.419 31.700 0.009 0.000 1.139 27 D N 0.093 120.514 120.400 0.034 0.000 2.542 27 D HA 0.340 4.980 4.640 -0.000 0.000 0.252 27 D C -2.084 174.261 176.300 0.076 0.000 1.222 27 D CA -1.922 52.123 54.000 0.076 0.000 0.895 27 D CB 0.496 41.364 40.800 0.114 0.000 1.207 27 D HN 0.201 nan 8.370 nan 0.000 0.558 28 P HA 0.372 nan 4.420 nan 0.000 0.276 28 P C 0.010 177.350 177.300 0.066 0.000 1.261 28 P CA -0.509 62.648 63.100 0.094 0.000 0.800 28 P CB 1.161 32.921 31.700 0.101 0.000 1.066 29 I N 0.442 121.053 120.570 0.069 0.000 2.471 29 I HA 0.072 4.241 4.170 -0.000 0.000 0.286 29 I C 0.317 176.458 176.117 0.040 0.000 1.079 29 I CA -0.475 60.848 61.300 0.039 0.000 1.398 29 I CB 0.854 38.873 38.000 0.032 0.000 1.403 29 I HN 0.005 nan 8.210 nan 0.000 0.530 30 V N 7.824 127.755 119.914 0.028 0.000 2.407 30 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 30 V C 0.046 176.150 176.094 0.016 0.000 1.037 30 V CA -0.468 61.847 62.300 0.025 0.000 0.900 30 V CB 1.644 33.480 31.823 0.022 0.000 0.983 30 V HN 0.409 nan 8.190 nan 0.000 0.459 31 V N 6.885 126.806 119.914 0.012 0.000 2.638 31 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 31 V C -2.149 173.943 176.094 -0.003 0.000 1.052 31 V CA -1.519 60.781 62.300 0.000 0.000 0.885 31 V CB 2.288 34.102 31.823 -0.014 0.000 0.999 31 V HN 0.760 nan 8.190 nan 0.000 0.424 32 P HA 0.622 nan 4.420 nan 0.000 0.274 32 P C -0.003 177.301 177.300 0.006 0.000 1.256 32 P CA 0.283 63.383 63.100 -0.001 0.000 0.795 32 P CB 1.514 33.212 31.700 -0.002 0.000 1.038 33 G N 0.136 108.943 108.800 0.011 0.000 2.341 33 G HA2 0.077 4.037 3.960 -0.000 0.000 0.293 33 G HA3 0.077 4.037 3.960 -0.000 0.000 0.293 33 G C -1.569 173.345 174.900 0.024 0.000 1.298 33 G CA -0.750 44.359 45.100 0.015 0.000 0.868 33 G HN 0.524 nan 8.290 nan 0.000 0.540 34 N N -0.852 117.863 118.700 0.025 0.000 2.508 34 N HA 0.620 5.359 4.740 -0.000 0.000 0.285 34 N C -0.667 174.866 175.510 0.039 0.000 1.144 34 N CA -0.249 52.822 53.050 0.036 0.000 0.978 34 N CB 2.056 40.557 38.487 0.024 0.000 1.180 34 N HN 0.850 nan 8.380 nan 0.000 0.484 35 V N 0.533 120.489 119.914 0.070 0.000 2.789 35 V HA 0.534 4.653 4.120 -0.000 0.000 0.311 35 V C -0.808 175.349 176.094 0.104 0.000 1.073 35 V CA -0.356 61.980 62.300 0.060 0.000 0.921 35 V CB 2.091 33.941 31.823 0.044 0.000 1.009 35 V HN 0.645 nan 8.190 nan 0.000 0.426 36 T N 7.604 122.188 114.554 0.049 0.000 2.770 36 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 36 T C -0.824 173.895 174.700 0.032 0.000 0.988 36 T CA -0.114 62.019 62.100 0.055 0.000 0.957 36 T CB 1.012 69.883 68.868 0.006 0.000 0.930 36 T HN 0.792 nan 8.240 nan 0.000 0.443 37 L N 3.627 124.918 121.223 0.114 0.000 2.386 37 L HA 0.869 5.209 4.340 -0.000 0.000 0.271 37 L C -0.503 176.388 176.870 0.035 0.000 0.993 37 L CA -0.194 54.672 54.840 0.043 0.000 0.819 37 L CB 2.029 44.121 42.059 0.055 0.000 1.294 37 L HN 0.673 nan 8.230 nan 0.000 0.414 38 S N 3.648 119.323 115.700 -0.042 0.000 2.569 38 S HA 0.916 5.386 4.470 -0.000 0.000 0.280 38 S C -1.289 173.254 174.600 -0.095 0.000 1.111 38 S CA -0.538 57.625 58.200 -0.062 0.000 0.887 38 S CB 1.898 65.057 63.200 -0.068 0.000 1.095 38 S HN 1.161 nan 8.310 nan 0.000 0.476 39 V N 1.559 121.412 119.914 -0.101 0.000 3.023 39 V HA 0.721 4.841 4.120 -0.000 0.000 0.294 39 V C -1.916 174.119 176.094 -0.098 0.000 1.324 39 V CA -0.425 61.793 62.300 -0.137 0.000 0.979 39 V CB 1.960 33.687 31.823 -0.162 0.000 1.093 39 V HN 1.061 nan 8.190 nan 0.000 0.434 40 V N 5.159 125.012 119.914 -0.101 0.000 2.531 40 V HA 0.973 5.093 4.120 -0.000 0.000 0.301 40 V C 0.459 176.530 176.094 -0.038 0.000 1.034 40 V CA 0.350 62.627 62.300 -0.038 0.000 0.865 40 V CB 1.522 33.336 31.823 -0.014 0.000 0.995 40 V HN 1.247 nan 8.190 nan 0.000 0.424 41 G N 2.446 111.259 108.800 0.022 0.000 2.619 41 G HA2 0.821 4.781 3.960 -0.000 0.000 0.296 41 G HA3 0.821 4.781 3.960 -0.000 0.000 0.296 41 G C -0.908 174.065 174.900 0.123 0.000 1.334 41 G CA -0.284 44.834 45.100 0.030 0.000 0.934 41 G HN 1.001 nan 8.290 nan 0.000 0.476 42 S N -1.236 114.526 115.700 0.104 0.000 2.556 42 S HA 0.827 5.297 4.470 -0.000 0.000 0.271 42 S C -1.002 173.667 174.600 0.115 0.000 1.135 42 S CA -0.664 57.622 58.200 0.143 0.000 0.858 42 S CB 2.189 65.442 63.200 0.088 0.000 1.114 42 S HN 1.123 nan 8.310 nan 0.000 0.468 43 T N 0.318 114.959 114.554 0.146 0.000 2.921 43 T HA 0.537 4.887 4.350 -0.000 0.000 0.297 43 T C 0.711 175.472 174.700 0.101 0.000 1.013 43 T CA -0.010 62.154 62.100 0.108 0.000 0.990 43 T CB 1.382 70.317 68.868 0.111 0.000 1.023 43 T HN 1.113 nan 8.240 nan 0.000 0.447 44 S N 2.674 118.416 115.700 0.071 0.000 2.593 44 S HA 0.315 4.785 4.470 -0.000 0.000 0.217 44 S C 0.628 175.265 174.600 0.062 0.000 0.966 44 S CA 0.208 58.444 58.200 0.059 0.000 0.914 44 S CB -0.654 62.572 63.200 0.043 0.000 0.776 44 S HN 1.049 nan 8.310 nan 0.000 0.523 45 V N -2.538 117.420 119.914 0.073 0.000 2.925 45 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 45 V C -3.212 172.940 176.094 0.097 0.000 1.104 45 V CA -2.897 59.446 62.300 0.072 0.000 0.954 45 V CB 1.961 33.817 31.823 0.056 0.000 1.022 45 V HN -0.071 nan 8.190 nan 0.000 0.427 46 P HA 0.328 nan 4.420 nan 0.000 0.271 46 P C -0.857 176.520 177.300 0.128 0.000 1.218 46 P CA -0.066 63.109 63.100 0.125 0.000 0.780 46 P CB 0.913 32.672 31.700 0.099 0.000 0.901 47 L N 2.567 123.899 121.223 0.182 0.000 2.276 47 L HA 0.419 4.759 4.340 -0.000 0.000 0.286 47 L C 0.756 177.761 176.870 0.225 0.000 1.024 47 L CA -0.157 54.798 54.840 0.192 0.000 0.826 47 L CB 1.062 43.240 42.059 0.200 0.000 1.211 47 L HN 0.503 nan 8.230 nan 0.000 0.422 48 S N 0.431 116.224 115.700 0.155 0.000 2.651 48 S HA 0.559 5.029 4.470 -0.000 0.000 0.279 48 S C -0.327 174.344 174.600 0.120 0.000 1.148 48 S CA -0.872 57.406 58.200 0.129 0.000 0.837 48 S CB 1.653 64.901 63.200 0.081 0.000 1.138 48 S HN 0.535 nan 8.310 nan 0.000 0.478 49 S N 1.581 117.345 115.700 0.107 0.000 2.552 49 S HA 0.361 4.831 4.470 -0.000 0.000 0.289 49 S C -2.145 172.510 174.600 0.091 0.000 1.304 49 S CA -0.543 57.723 58.200 0.110 0.000 1.063 49 S CB -0.722 62.536 63.200 0.095 0.000 0.848 49 S HN 0.752 nan 8.310 nan 0.000 0.499 50 P HA 0.410 nan 4.420 nan 0.000 0.285 50 P C -1.336 176.031 177.300 0.112 0.000 1.259 50 P CA -0.683 62.491 63.100 0.124 0.000 0.794 50 P CB 0.915 32.685 31.700 0.116 0.000 0.940 51 L N 3.156 124.466 121.223 0.146 0.000 2.342 51 L HA 0.454 4.794 4.340 -0.000 0.000 0.276 51 L C 0.040 176.993 176.870 0.138 0.000 0.997 51 L CA -0.576 54.352 54.840 0.146 0.000 0.838 51 L CB 1.221 43.412 42.059 0.220 0.000 1.224 51 L HN 0.327 nan 8.230 nan 0.000 0.416 52 K N 3.749 124.183 120.400 0.057 0.000 2.185 52 K HA 0.695 5.015 4.320 -0.000 0.000 0.269 52 K C -1.535 175.046 176.600 -0.032 0.000 0.987 52 K CA -0.591 55.709 56.287 0.022 0.000 0.865 52 K CB 1.416 33.903 32.500 -0.021 0.000 1.090 52 K HN 0.430 nan 8.250 nan 0.000 0.450 53 V N 4.480 124.374 119.914 -0.034 0.000 2.384 53 V HA 0.258 4.377 4.120 -0.000 0.000 0.287 53 V C -0.926 175.128 176.094 -0.066 0.000 1.020 53 V CA -0.777 61.451 62.300 -0.120 0.000 0.850 53 V CB 1.586 33.238 31.823 -0.285 0.000 0.987 53 V HN 0.835 nan 8.190 nan 0.000 0.436 54 D N 5.588 125.932 120.400 -0.092 0.000 2.425 54 D HA 0.528 5.168 4.640 -0.000 0.000 0.240 54 D C -0.642 175.601 176.300 -0.095 0.000 1.080 54 D CA -0.130 53.808 54.000 -0.104 0.000 0.836 54 D CB 2.356 43.103 40.800 -0.089 0.000 1.125 54 D HN 0.316 nan 8.370 nan 0.000 0.525 55 L N 1.501 122.662 121.223 -0.104 0.000 2.329 55 L HA 0.565 4.905 4.340 -0.000 0.000 0.279 55 L C -0.303 176.516 176.870 -0.084 0.000 1.014 55 L CA -1.070 53.725 54.840 -0.075 0.000 0.814 55 L CB 2.232 44.270 42.059 -0.035 0.000 1.257 55 L HN -0.040 nan 8.230 nan 0.000 0.424 56 V N 4.250 124.119 119.914 -0.074 0.000 2.409 56 V HA 0.357 4.477 4.120 -0.000 0.000 0.290 56 V C -0.579 175.475 176.094 -0.067 0.000 1.017 56 V CA -0.416 61.836 62.300 -0.079 0.000 0.841 56 V CB 1.977 33.750 31.823 -0.083 0.000 1.003 56 V HN 0.438 nan 8.190 nan 0.000 0.426 57 L N 5.403 126.586 121.223 -0.067 0.000 2.296 57 L HA 0.719 5.059 4.340 -0.000 0.000 0.286 57 L C -0.253 176.602 176.870 -0.025 0.000 1.023 57 L CA 0.408 55.227 54.840 -0.034 0.000 0.812 57 L CB 1.507 43.531 42.059 -0.059 0.000 1.223 57 L HN 0.694 nan 8.230 nan 0.000 0.421 58 E N 3.785 124.033 120.200 0.080 0.000 2.317 58 E HA 0.464 4.814 4.350 -0.000 0.000 0.270 58 E C -1.493 175.316 176.600 0.349 0.000 0.885 58 E CA -0.999 55.504 56.400 0.172 0.000 0.760 58 E CB 2.461 32.279 29.700 0.197 0.000 1.227 58 E HN 0.423 nan 8.360 nan 0.000 0.434 59 K N 1.699 122.235 120.400 0.227 0.000 2.259 59 K HA 0.194 4.514 4.320 -0.000 0.000 0.252 59 K C -0.873 175.639 176.600 -0.148 0.000 0.936 59 K CA -0.547 55.714 56.287 -0.043 0.000 0.810 59 K CB 1.615 34.031 32.500 -0.140 0.000 1.143 59 K HN 0.481 nan 8.250 nan 0.000 0.427 60 E N 3.389 123.283 120.200 -0.509 0.000 2.257 60 E HA 0.149 4.499 4.350 -0.000 0.000 0.278 60 E C -1.353 174.947 176.600 -0.499 0.000 1.049 60 E CA -0.339 55.512 56.400 -0.915 0.000 0.876 60 E CB 0.997 29.991 29.700 -1.175 0.000 1.035 60 E HN 0.267 nan 8.360 nan 0.000 0.419 61 V N 3.616 123.287 119.914 -0.404 0.000 2.447 61 V HA 0.332 4.452 4.120 -0.000 0.000 0.292 61 V C 0.173 176.134 176.094 -0.221 0.000 1.021 61 V CA -0.117 62.039 62.300 -0.240 0.000 0.850 61 V CB 1.044 32.781 31.823 -0.144 0.000 1.005 61 V HN 0.874 nan 8.190 nan 0.000 0.426 62 A N 4.005 126.712 122.820 -0.189 0.000 2.687 62 A HA 0.057 4.377 4.320 -0.000 0.000 0.299 62 A C 1.774 179.252 177.584 -0.176 0.000 1.497 62 A CA 1.363 53.311 52.037 -0.150 0.000 0.751 62 A CB -1.494 17.444 19.000 -0.103 0.000 1.048 62 A HN 2.650 nan 8.150 nan 0.000 0.464 63 G N -2.925 105.723 108.800 -0.254 0.000 2.184 63 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 63 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 63 G C 0.167 174.876 174.900 -0.319 0.000 0.975 63 G CA 0.795 45.738 45.100 -0.262 0.000 0.642 63 G HN 1.488 nan 8.290 nan 0.000 0.536 64 L N -1.447 119.569 121.223 -0.344 0.000 2.319 64 L HA 0.754 5.094 4.340 -0.000 0.000 0.267 64 L C -0.200 176.413 176.870 -0.428 0.000 1.011 64 L CA -1.371 53.307 54.840 -0.269 0.000 0.818 64 L CB 1.294 43.288 42.059 -0.108 0.000 1.316 64 L HN 0.130 nan 8.230 nan 0.000 0.432 65 W N 2.312 123.585 121.300 -0.045 0.000 2.349 65 W HA 0.490 5.149 4.660 -0.000 0.000 0.309 65 W C -0.550 175.936 176.519 -0.054 0.000 1.083 65 W CA -0.436 56.877 57.345 -0.053 0.000 1.224 65 W CB 1.131 30.563 29.460 -0.046 0.000 1.256 65 W HN -0.005 nan 8.180 nan 0.000 0.461 66 I N 3.769 124.417 120.570 0.131 0.000 2.339 66 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 66 I C 0.289 176.430 176.117 0.041 0.000 0.994 66 I CA -1.724 59.607 61.300 0.051 0.000 1.191 66 I CB 1.106 39.104 38.000 -0.003 0.000 1.343 66 I HN 0.407 nan 8.210 nan 0.000 0.458 67 K N 6.181 126.583 120.400 0.004 0.000 2.401 67 K HA 0.261 4.581 4.320 -0.000 0.000 0.278 67 K C -0.635 175.883 176.600 -0.137 0.000 1.018 67 K CA -0.365 55.892 56.287 -0.050 0.000 0.981 67 K CB 0.697 33.166 32.500 -0.052 0.000 0.933 67 K HN 0.354 nan 8.250 nan 0.000 0.477 68 I N 7.270 127.699 120.570 -0.236 0.000 2.304 68 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 68 I C -2.108 173.797 176.117 -0.353 0.000 1.018 68 I CA -3.058 57.958 61.300 -0.474 0.000 1.260 68 I CB 0.606 38.061 38.000 -0.907 0.000 1.390 68 I HN 0.542 nan 8.210 nan 0.000 0.475 69 P HA 0.010 nan 4.420 nan 0.000 0.270 69 P C -0.228 176.987 177.300 -0.142 0.000 1.223 69 P CA -0.366 62.638 63.100 -0.160 0.000 0.785 69 P CB 0.576 32.216 31.700 -0.101 0.000 0.923 70 c N 2.840 121.383 118.600 -0.095 0.000 2.464 70 c HA 0.400 4.970 4.570 -0.000 0.000 0.370 70 c C -0.222 173.856 174.090 -0.021 0.000 1.267 70 c CA 0.453 56.746 56.329 -0.061 0.000 1.781 70 c CB -1.884 40.571 42.510 -0.092 0.000 2.431 70 c HN 0.505 nan 8.230 nan 0.000 0.556 71 T N 5.356 119.919 114.554 0.014 0.000 2.840 71 T HA 0.307 4.657 4.350 -0.000 0.000 0.287 71 T C -0.656 174.023 174.700 -0.036 0.000 0.991 71 T CA -0.188 61.922 62.100 0.016 0.000 0.964 71 T CB 0.974 69.877 68.868 0.058 0.000 0.954 71 T HN 0.732 nan 8.240 nan 0.000 0.438 72 D N 3.083 123.447 120.400 -0.060 0.000 2.802 72 D HA -0.237 4.403 4.640 -0.000 0.000 0.229 72 D C 0.608 176.563 176.300 -0.575 0.000 1.203 72 D CA 1.399 55.265 54.000 -0.223 0.000 0.712 72 D CB -1.471 39.154 40.800 -0.291 0.000 0.973 72 D HN 1.089 nan 8.370 nan 0.000 0.407 73 Y N -4.034 116.366 120.300 0.166 0.000 4.236 73 Y HA -0.320 4.230 4.550 -0.000 0.000 0.220 73 Y C -0.429 175.635 175.900 0.273 0.000 1.115 73 Y CA 0.386 58.650 58.100 0.274 0.000 1.811 73 Y CB -2.390 36.274 38.460 0.340 0.000 1.581 73 Y HN 0.430 nan 8.280 nan 0.000 0.643 74 I N 0.588 121.247 120.570 0.148 0.000 2.466 74 I HA 0.738 4.907 4.170 -0.000 0.000 0.289 74 I C 0.781 177.000 176.117 0.169 0.000 1.026 74 I CA -0.251 61.170 61.300 0.202 0.000 1.078 74 I CB 1.789 39.887 38.000 0.163 0.000 1.249 74 I HN 0.646 nan 8.210 nan 0.000 0.429 75 G N 3.600 112.481 108.800 0.134 0.000 2.297 75 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.209 75 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.209 75 G C -0.541 174.320 174.900 -0.064 0.000 1.267 75 G CA -0.715 44.359 45.100 -0.043 0.000 1.127 75 G HN 0.431 nan 8.290 nan 0.000 0.498 76 S N 0.673 116.297 115.700 -0.127 0.000 4.175 76 S HA 0.395 4.865 4.470 -0.000 0.000 0.193 76 S C 0.447 174.958 174.600 -0.147 0.000 1.373 76 S CA 0.077 58.206 58.200 -0.118 0.000 0.908 76 S CB -1.040 62.086 63.200 -0.123 0.000 1.547 76 S HN 0.758 nan 8.310 nan 0.000 0.440 77 c N 1.851 120.343 118.600 -0.181 0.000 2.466 77 c HA 0.570 5.140 4.570 -0.000 0.000 0.379 77 c C 1.112 174.885 174.090 -0.528 0.000 1.251 77 c CA -0.699 55.396 56.329 -0.390 0.000 2.263 77 c CB 0.669 42.844 42.510 -0.558 0.000 2.511 77 c HN 0.443 nan 8.230 nan 0.000 0.573 78 T N 2.389 116.598 114.554 -0.576 0.000 2.792 78 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 78 T C -0.947 173.410 174.700 -0.571 0.000 0.990 78 T CA -0.013 61.827 62.100 -0.435 0.000 0.960 78 T CB 0.321 69.054 68.868 -0.225 0.000 0.939 78 T HN 0.372 nan 8.240 nan 0.000 0.439 79 F N 2.331 122.292 119.950 0.018 0.000 2.366 79 F HA 0.386 4.913 4.527 0.000 0.000 0.366 79 F C 1.200 177.002 175.800 0.003 0.000 1.096 79 F CA -1.095 56.952 58.000 0.078 0.000 1.060 79 F CB 1.213 40.355 39.000 0.236 0.000 1.282 79 F HN 0.512 nan 8.300 nan 0.000 0.450 80 E N 0.214 120.401 120.200 -0.022 0.000 2.274 80 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 80 E C 0.273 176.652 176.600 -0.368 0.000 0.996 80 E CA 1.011 57.245 56.400 -0.276 0.000 0.840 80 E CB -0.069 29.311 29.700 -0.534 0.000 0.772 80 E HN 0.431 nan 8.360 nan 0.000 0.491 81 H N -0.851 118.343 119.070 0.208 0.000 2.355 81 H HA 0.112 4.668 4.556 -0.000 0.000 0.232 81 H C 0.040 175.487 175.328 0.199 0.000 1.422 81 H CA -0.484 55.664 56.048 0.167 0.000 1.261 81 H CB -0.268 29.559 29.762 0.109 0.000 1.595 81 H HN 0.089 nan 8.280 nan 0.000 0.529 82 F N 0.928 120.962 119.950 0.140 0.000 2.216 82 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 82 F C 1.856 177.699 175.800 0.071 0.000 1.085 82 F CA 0.893 58.942 58.000 0.081 0.000 1.326 82 F CB -0.063 38.974 39.000 0.062 0.000 1.027 82 F HN 0.318 nan 8.300 nan 0.000 0.497 83 c N 0.117 118.792 118.600 0.126 0.000 2.425 83 c HA -0.165 4.405 4.570 -0.000 0.000 0.277 83 c C 2.427 176.496 174.090 -0.036 0.000 1.280 83 c CA 1.048 57.402 56.329 0.041 0.000 1.744 83 c CB -1.095 41.479 42.510 0.107 0.000 1.989 83 c HN 0.421 nan 8.230 nan 0.000 0.491 84 D N 0.746 121.153 120.400 0.012 0.000 2.144 84 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 84 D C 2.194 178.437 176.300 -0.096 0.000 0.978 84 D CA 0.942 54.934 54.000 -0.014 0.000 0.833 84 D CB -0.424 40.396 40.800 0.033 0.000 0.961 84 D HN 0.273 nan 8.370 nan 0.000 0.470 85 V N 1.021 120.825 119.914 -0.183 0.000 2.343 85 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 85 V C 2.618 178.483 176.094 -0.382 0.000 1.051 85 V CA 1.161 63.269 62.300 -0.320 0.000 1.036 85 V CB -0.447 31.066 31.823 -0.517 0.000 0.654 85 V HN 0.211 nan 8.190 nan 0.000 0.451 86 L N -0.314 120.623 121.223 -0.477 0.000 2.017 86 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 86 L C 2.422 179.195 176.870 -0.161 0.000 1.073 86 L CA 1.675 56.287 54.840 -0.379 0.000 0.745 86 L CB -0.808 41.033 42.059 -0.363 0.000 0.894 86 L HN 0.328 nan 8.230 nan 0.000 0.432 87 D N -0.359 120.020 120.400 -0.036 0.000 2.149 87 D HA -0.223 4.417 4.640 -0.000 0.000 0.198 87 D C 2.128 178.426 176.300 -0.003 0.000 0.990 87 D CA 1.125 55.165 54.000 0.067 0.000 0.839 87 D CB -0.124 40.691 40.800 0.025 0.000 0.948 87 D HN 0.197 nan 8.370 nan 0.000 0.460 88 M N 0.223 119.784 119.600 -0.065 0.000 2.175 88 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 88 M C 1.854 178.104 176.300 -0.083 0.000 1.063 88 M CA 1.087 56.343 55.300 -0.073 0.000 1.119 88 M CB -0.273 32.270 32.600 -0.095 0.000 1.377 88 M HN 0.009 nan 8.290 nan 0.000 0.415 89 L N -0.371 120.779 121.223 -0.121 0.000 2.240 89 L HA 0.056 4.396 4.340 -0.000 0.000 0.211 89 L C 0.575 177.403 176.870 -0.070 0.000 1.106 89 L CA 0.501 55.269 54.840 -0.120 0.000 0.793 89 L CB 0.042 41.994 42.059 -0.178 0.000 0.927 89 L HN 0.178 nan 8.230 nan 0.000 0.446 90 I N 0.069 120.619 120.570 -0.034 0.000 2.698 90 I HA 0.269 4.439 4.170 -0.000 0.000 0.276 90 I C -2.396 173.812 176.117 0.150 0.000 1.166 90 I CA -1.841 59.485 61.300 0.044 0.000 1.101 90 I CB 1.065 39.058 38.000 -0.012 0.000 1.305 90 I HN -0.216 nan 8.210 nan 0.000 0.526 91 P HA -0.006 nan 4.420 nan 0.000 0.269 91 P C 0.254 177.551 177.300 -0.005 0.000 1.211 91 P CA 0.032 63.143 63.100 0.018 0.000 0.781 91 P CB 0.294 31.992 31.700 -0.003 0.000 0.877 92 T N -1.026 113.495 114.554 -0.056 0.000 2.946 92 T HA 0.272 4.622 4.350 -0.000 0.000 0.312 92 T C 1.338 176.004 174.700 -0.057 0.000 1.066 92 T CA 0.396 62.438 62.100 -0.097 0.000 1.138 92 T CB -0.362 68.451 68.868 -0.092 0.000 1.014 92 T HN 0.888 nan 8.240 nan 0.000 0.544 93 G N 1.597 110.361 108.800 -0.062 0.000 2.268 93 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.240 93 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.240 93 G C -0.021 174.872 174.900 -0.012 0.000 1.010 93 G CA 0.031 45.110 45.100 -0.034 0.000 0.618 93 G HN 0.868 nan 8.290 nan 0.000 0.516 94 E N 2.359 122.561 120.200 0.004 0.000 2.313 94 E HA 0.432 4.782 4.350 -0.000 0.000 0.276 94 E C -1.713 174.918 176.600 0.052 0.000 1.031 94 E CA -1.383 55.033 56.400 0.027 0.000 0.857 94 E CB 1.276 30.997 29.700 0.035 0.000 1.040 94 E HN 0.435 nan 8.360 nan 0.000 0.408 95 P HA 0.149 nan 4.420 nan 0.000 0.274 95 P C -0.204 177.131 177.300 0.057 0.000 1.246 95 P CA -0.455 62.672 63.100 0.045 0.000 0.795 95 P CB 0.704 32.417 31.700 0.022 0.000 1.006 96 c N 2.745 121.382 118.600 0.062 0.000 2.662 96 c HA 0.209 4.779 4.570 -0.000 0.000 0.420 96 c C -1.385 172.726 174.090 0.034 0.000 1.314 96 c CA -0.623 55.734 56.329 0.045 0.000 1.963 96 c CB -0.609 41.934 42.510 0.055 0.000 2.686 96 c HN 0.546 nan 8.230 nan 0.000 0.609 97 P HA 0.086 nan 4.420 nan 0.000 0.272 97 P C -0.285 177.046 177.300 0.052 0.000 1.223 97 P CA 0.154 63.275 63.100 0.035 0.000 0.784 97 P CB 0.509 32.231 31.700 0.037 0.000 0.923 98 E N 2.858 123.079 120.200 0.035 0.000 2.404 98 E HA 0.050 4.400 4.350 -0.000 0.000 0.261 98 E C -1.230 175.409 176.600 0.064 0.000 1.074 98 E CA -1.264 55.149 56.400 0.023 0.000 0.917 98 E CB 0.099 29.785 29.700 -0.024 0.000 0.965 98 E HN 0.432 nan 8.360 nan 0.000 0.433 99 P HA 0.018 nan 4.420 nan 0.000 0.249 99 P C 0.989 178.390 177.300 0.168 0.000 1.229 99 P CA 0.191 63.345 63.100 0.090 0.000 0.788 99 P CB 0.367 32.154 31.700 0.144 0.000 1.072 100 L N 0.574 121.893 121.223 0.160 0.000 2.079 100 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 100 L C 2.944 179.879 176.870 0.107 0.000 1.081 100 L CA 1.774 56.711 54.840 0.161 0.000 0.752 100 L CB -1.449 40.686 42.059 0.127 0.000 0.896 100 L HN -0.035 nan 8.230 nan 0.000 0.433 101 R N -0.813 119.717 120.500 0.050 0.000 2.073 101 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 101 R C 2.199 178.474 176.300 -0.043 0.000 1.134 101 R CA 1.958 58.066 56.100 0.013 0.000 0.952 101 R CB -0.359 29.939 30.300 -0.004 0.000 0.850 101 R HN 0.300 nan 8.270 nan 0.000 0.433 102 T N -0.118 114.356 114.554 -0.133 0.000 2.720 102 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 102 T C 0.765 175.232 174.700 -0.389 0.000 1.037 102 T CA 1.425 63.329 62.100 -0.327 0.000 1.144 102 T CB -0.233 68.302 68.868 -0.553 0.000 0.864 102 T HN 0.321 nan 8.240 nan 0.000 0.444 103 Y N 0.595 120.911 120.300 0.027 0.000 2.470 103 Y HA 0.398 4.948 4.550 -0.000 0.000 0.284 103 Y C 1.714 177.645 175.900 0.053 0.000 1.188 103 Y CA -0.671 57.450 58.100 0.036 0.000 1.269 103 Y CB -0.479 38.005 38.460 0.041 0.000 1.094 103 Y HN 0.296 nan 8.280 nan 0.000 0.518 104 G N 0.916 109.793 108.800 0.127 0.000 2.249 104 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.273 104 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.273 104 G C -0.169 174.831 174.900 0.168 0.000 1.036 104 G CA 0.048 45.218 45.100 0.117 0.000 0.824 104 G HN 0.325 nan 8.290 nan 0.000 0.504 105 L N 1.400 122.741 121.223 0.196 0.000 2.307 105 L HA 0.496 4.836 4.340 -0.000 0.000 0.282 105 L C -0.999 175.998 176.870 0.211 0.000 1.051 105 L CA -2.193 52.794 54.840 0.244 0.000 0.804 105 L CB 1.328 43.526 42.059 0.231 0.000 1.197 105 L HN 0.035 nan 8.230 nan 0.000 0.431 106 P HA 0.101 nan 4.420 nan 0.000 0.276 106 P C -0.284 177.161 177.300 0.242 0.000 1.261 106 P CA -0.488 62.740 63.100 0.213 0.000 0.800 106 P CB 1.424 33.252 31.700 0.212 0.000 1.066 107 c N -2.209 116.463 118.600 0.120 0.000 3.613 107 c HA 0.544 5.114 4.570 -0.000 0.000 0.277 107 c C -0.242 173.665 174.090 -0.306 0.000 2.235 107 c CA -0.576 55.760 56.329 0.011 0.000 1.657 107 c CB -1.821 40.608 42.510 -0.136 0.000 3.412 107 c HN 0.576 nan 8.230 nan 0.000 0.432 108 H N -1.022 117.955 119.070 -0.155 0.000 2.961 108 H HA 0.594 5.150 4.556 -0.000 0.000 0.371 108 H C -0.414 174.438 175.328 -0.793 0.000 1.190 108 H CA -0.326 55.555 56.048 -0.278 0.000 1.138 108 H CB 0.919 30.560 29.762 -0.203 0.000 1.816 108 H HN 0.298 nan 8.280 nan 0.000 0.551 109 c N 3.595 121.996 118.600 -0.333 0.000 2.604 109 c HA 0.301 4.871 4.570 -0.000 0.000 0.396 109 c C -1.594 172.340 174.090 -0.260 0.000 1.282 109 c CA -0.782 55.324 56.329 -0.373 0.000 2.292 109 c CB -0.351 42.165 42.510 0.010 0.000 2.633 109 c HN 0.595 nan 8.230 nan 0.000 0.620 110 P HA 0.370 nan 4.420 nan 0.000 0.281 110 P C -1.409 175.705 177.300 -0.311 0.000 1.249 110 P CA -0.245 62.762 63.100 -0.155 0.000 0.810 110 P CB 0.565 32.247 31.700 -0.030 0.000 1.008 111 F N 1.152 121.129 119.950 0.045 0.000 2.361 111 F HA 0.321 4.848 4.527 -0.000 0.000 0.364 111 F C 1.363 177.230 175.800 0.111 0.000 1.120 111 F CA -0.567 57.457 58.000 0.039 0.000 1.102 111 F CB 1.057 40.008 39.000 -0.082 0.000 1.183 111 F HN 0.017 nan 8.300 nan 0.000 0.476 112 K N 3.131 123.701 120.400 0.283 0.000 2.380 112 K HA 0.043 4.363 4.320 -0.000 0.000 0.267 112 K C 0.452 177.235 176.600 0.306 0.000 0.990 112 K CA -0.489 55.941 56.287 0.238 0.000 0.946 112 K CB 0.473 33.078 32.500 0.176 0.000 0.937 112 K HN 0.577 nan 8.250 nan 0.000 0.491 113 E N 1.049 121.363 120.200 0.191 0.000 2.415 113 E HA 0.244 4.594 4.350 -0.000 0.000 0.262 113 E C 0.437 177.117 176.600 0.132 0.000 1.038 113 E CA -0.163 56.337 56.400 0.167 0.000 0.921 113 E CB 0.700 30.459 29.700 0.098 0.000 0.950 113 E HN 0.747 nan 8.360 nan 0.000 0.438 114 G N 1.090 109.956 108.800 0.109 0.000 2.357 114 G HA2 0.097 4.057 3.960 -0.000 0.000 0.289 114 G HA3 0.097 4.057 3.960 -0.000 0.000 0.289 114 G C -1.190 173.664 174.900 -0.076 0.000 1.302 114 G CA -0.464 44.607 45.100 -0.049 0.000 0.936 114 G HN 0.582 nan 8.290 nan 0.000 0.513 115 T N 0.523 114.943 114.554 -0.224 0.000 2.824 115 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 115 T C -1.356 173.159 174.700 -0.309 0.000 0.995 115 T CA 0.036 62.063 62.100 -0.122 0.000 1.009 115 T CB 1.036 69.871 68.868 -0.054 0.000 0.955 115 T HN 0.422 nan 8.240 nan 0.000 0.452 116 Y N 0.871 121.180 120.300 0.015 0.000 2.350 116 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 116 Y C 0.357 176.251 175.900 -0.010 0.000 0.961 116 Y CA -0.875 57.235 58.100 0.017 0.000 1.100 116 Y CB 1.847 40.321 38.460 0.023 0.000 1.179 116 Y HN 0.504 nan 8.280 nan 0.000 0.454 117 S N 3.892 119.653 115.700 0.102 0.000 2.502 117 S HA 0.559 5.029 4.470 -0.000 0.000 0.304 117 S C -1.482 173.098 174.600 -0.033 0.000 1.097 117 S CA -0.600 57.611 58.200 0.017 0.000 1.045 117 S CB 1.350 64.540 63.200 -0.017 0.000 1.019 117 S HN 0.507 nan 8.310 nan 0.000 0.481 118 L N 5.478 126.645 121.223 -0.093 0.000 2.353 118 L HA 0.579 4.919 4.340 -0.000 0.000 0.270 118 L C -2.899 173.794 176.870 -0.295 0.000 1.003 118 L CA -1.972 52.751 54.840 -0.194 0.000 0.862 118 L CB 0.812 42.837 42.059 -0.056 0.000 1.221 118 L HN 0.292 nan 8.230 nan 0.000 0.430 119 P HA 0.094 nan 4.420 nan 0.000 0.269 119 P C -0.919 176.211 177.300 -0.282 0.000 1.215 119 P CA -0.240 62.614 63.100 -0.409 0.000 0.780 119 P CB 0.375 31.745 31.700 -0.550 0.000 0.898 120 K N 1.339 121.657 120.400 -0.137 0.000 2.477 120 K HA 0.092 4.412 4.320 -0.000 0.000 0.275 120 K C -0.149 176.422 176.600 -0.049 0.000 1.054 120 K CA 0.907 57.155 56.287 -0.065 0.000 1.135 120 K CB -0.404 32.074 32.500 -0.038 0.000 0.854 120 K HN 0.416 nan 8.250 nan 0.000 0.484 121 S N 2.281 117.967 115.700 -0.025 0.000 2.536 121 S HA 0.167 4.637 4.470 -0.000 0.000 0.287 121 S C -0.797 173.701 174.600 -0.171 0.000 1.101 121 S CA -0.924 57.214 58.200 -0.104 0.000 0.950 121 S CB 2.032 65.141 63.200 -0.151 0.000 1.056 121 S HN 0.587 nan 8.310 nan 0.000 0.481 122 E N 1.249 121.302 120.200 -0.245 0.000 2.301 122 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 122 E C -1.459 174.920 176.600 -0.368 0.000 1.030 122 E CA -0.194 56.103 56.400 -0.171 0.000 0.852 122 E CB 0.586 30.226 29.700 -0.098 0.000 1.060 122 E HN 0.446 nan 8.360 nan 0.000 0.401 123 F N 1.786 121.729 119.950 -0.010 0.000 2.629 123 F HA 0.373 4.900 4.527 -0.000 0.000 0.316 123 F C -0.510 175.284 175.800 -0.010 0.000 1.081 123 F CA -0.928 57.067 58.000 -0.009 0.000 0.954 123 F CB 1.670 40.662 39.000 -0.014 0.000 1.337 123 F HN 0.187 nan 8.300 nan 0.000 0.474 124 V N 3.444 123.489 119.914 0.220 0.000 2.394 124 V HA 0.487 4.607 4.120 -0.000 0.000 0.282 124 V C -0.775 175.378 176.094 0.099 0.000 1.031 124 V CA -0.658 61.710 62.300 0.113 0.000 0.881 124 V CB 1.432 33.300 31.823 0.074 0.000 0.982 124 V HN 0.521 nan 8.190 nan 0.000 0.451 125 V N 9.612 129.560 119.914 0.058 0.000 2.485 125 V HA 0.151 4.271 4.120 -0.000 0.000 0.287 125 V C -1.865 174.237 176.094 0.012 0.000 1.022 125 V CA -1.096 61.217 62.300 0.022 0.000 1.067 125 V CB 0.530 32.356 31.823 0.006 0.000 0.967 125 V HN 0.894 nan 8.190 nan 0.000 0.479 126 P HA -0.100 nan 4.420 nan 0.000 0.220 126 P C 0.190 177.487 177.300 -0.005 0.000 1.000 126 P CA 0.509 63.613 63.100 0.006 0.000 1.063 126 P CB -0.251 31.451 31.700 0.004 0.000 1.023 127 D N 1.761 122.162 120.400 0.002 0.000 2.404 127 D HA -0.125 4.515 4.640 -0.000 0.000 0.229 127 D C 1.149 177.435 176.300 -0.023 0.000 1.292 127 D CA 0.326 54.322 54.000 -0.007 0.000 0.887 127 D CB 0.326 41.127 40.800 0.002 0.000 1.246 127 D HN 0.069 nan 8.370 nan 0.000 0.524 128 L N -0.411 120.796 121.223 -0.026 0.000 2.341 128 L HA -0.137 4.203 4.340 -0.000 0.000 0.268 128 L C 0.952 177.794 176.870 -0.047 0.000 1.313 128 L CA 0.273 55.090 54.840 -0.039 0.000 0.810 128 L CB -0.747 41.295 42.059 -0.028 0.000 1.046 128 L HN 0.578 nan 8.230 nan 0.000 0.645 129 E N -1.549 118.617 120.200 -0.057 0.000 2.302 129 E HA -0.164 4.186 4.350 -0.000 0.000 0.186 129 E C -1.150 175.398 176.600 -0.087 0.000 1.444 129 E CA 0.243 56.606 56.400 -0.061 0.000 0.671 129 E CB -1.627 28.050 29.700 -0.038 0.000 1.122 129 E HN 0.398 nan 8.360 nan 0.000 0.366 130 L N -0.367 120.775 121.223 -0.136 0.000 2.271 130 L HA 0.650 4.990 4.340 -0.000 0.000 0.265 130 L C -1.859 174.838 176.870 -0.288 0.000 1.013 130 L CA -2.225 52.492 54.840 -0.205 0.000 0.820 130 L CB -0.108 41.800 42.059 -0.251 0.000 1.352 130 L HN -0.087 nan 8.230 nan 0.000 0.443 131 P HA 0.003 nan 4.420 nan 0.000 0.269 131 P C 0.494 177.463 177.300 -0.552 0.000 1.205 131 P CA 0.130 62.926 63.100 -0.505 0.000 0.780 131 P CB 0.426 31.658 31.700 -0.780 0.000 0.858 132 S N 0.950 116.480 115.700 -0.283 0.000 2.423 132 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 132 S C 1.640 176.183 174.600 -0.095 0.000 1.014 132 S CA 0.622 58.739 58.200 -0.139 0.000 0.965 132 S CB -0.997 62.197 63.200 -0.010 0.000 0.785 132 S HN 0.740 nan 8.310 nan 0.000 0.495 133 W N 0.860 122.192 121.300 0.052 0.000 2.519 133 W HA 0.311 4.971 4.660 -0.000 0.000 0.266 133 W C 0.468 177.073 176.519 0.142 0.000 1.253 133 W CA -0.564 56.831 57.345 0.083 0.000 1.274 133 W CB -0.661 28.852 29.460 0.088 0.000 1.114 133 W HN 0.240 nan 8.180 nan 0.000 0.596 134 L N 4.499 125.321 121.223 -0.668 0.000 2.395 134 L HA 0.234 4.574 4.340 -0.000 0.000 0.268 134 L C 0.408 177.202 176.870 -0.127 0.000 1.223 134 L CA 0.335 54.861 54.840 -0.525 0.000 1.093 134 L CB -0.631 40.741 42.059 -1.145 0.000 1.349 134 L HN 0.051 nan 8.230 nan 0.000 0.427 135 T N -0.809 113.829 114.554 0.140 0.000 2.762 135 T HA 0.458 4.808 4.350 -0.000 0.000 0.272 135 T C 0.326 175.147 174.700 0.201 0.000 0.982 135 T CA -0.684 61.480 62.100 0.107 0.000 1.013 135 T CB 0.641 69.557 68.868 0.080 0.000 1.309 135 T HN 0.258 nan 8.240 nan 0.000 0.572 136 T N 1.031 115.660 114.554 0.125 0.000 2.933 136 T HA 0.514 4.864 4.350 -0.000 0.000 0.306 136 T C 0.535 175.319 174.700 0.141 0.000 1.045 136 T CA 0.897 63.076 62.100 0.131 0.000 1.143 136 T CB -0.380 68.530 68.868 0.070 0.000 1.003 136 T HN 1.210 nan 8.240 nan 0.000 0.540 137 G N 2.912 111.818 108.800 0.175 0.000 2.324 137 G HA2 0.239 4.199 3.960 -0.000 0.000 0.293 137 G HA3 0.239 4.199 3.960 -0.000 0.000 0.293 137 G C -1.892 173.032 174.900 0.040 0.000 1.297 137 G CA -1.036 44.078 45.100 0.024 0.000 0.853 137 G HN 0.563 nan 8.290 nan 0.000 0.535 138 N N -0.099 118.514 118.700 -0.146 0.000 2.421 138 N HA 0.678 5.418 4.740 -0.000 0.000 0.285 138 N C -1.381 174.090 175.510 -0.065 0.000 1.027 138 N CA -0.045 53.020 53.050 0.024 0.000 0.918 138 N CB 1.541 40.047 38.487 0.031 0.000 1.152 138 N HN 0.436 nan 8.380 nan 0.000 0.485 139 Y N 0.126 120.634 120.300 0.347 0.000 2.602 139 Y HA 0.545 5.095 4.550 -0.000 0.000 0.342 139 Y C 0.404 176.465 175.900 0.267 0.000 1.029 139 Y CA -1.077 57.252 58.100 0.381 0.000 1.080 139 Y CB 1.966 40.580 38.460 0.256 0.000 1.284 139 Y HN 0.388 nan 8.280 nan 0.000 0.485 140 R N 1.541 122.199 120.500 0.263 0.000 2.668 140 R HA 0.852 5.192 4.340 -0.000 0.000 0.272 140 R C -2.268 174.017 176.300 -0.026 0.000 1.019 140 R CA -0.799 55.273 56.100 -0.046 0.000 0.894 140 R CB 2.435 32.428 30.300 -0.512 0.000 1.228 140 R HN 0.826 nan 8.270 nan 0.000 0.460 141 I N 0.708 121.253 120.570 -0.042 0.000 2.802 141 I HA 0.375 4.545 4.170 -0.000 0.000 0.298 141 I C -1.405 174.674 176.117 -0.064 0.000 1.176 141 I CA -0.750 60.530 61.300 -0.034 0.000 1.025 141 I CB 2.586 40.595 38.000 0.016 0.000 1.243 141 I HN 0.913 nan 8.210 nan 0.000 0.424 142 E N 4.996 125.152 120.200 -0.072 0.000 2.199 142 E HA 0.430 4.780 4.350 -0.000 0.000 0.265 142 E C -1.755 174.807 176.600 -0.062 0.000 0.882 142 E CA -0.472 55.885 56.400 -0.072 0.000 0.759 142 E CB 1.865 31.511 29.700 -0.089 0.000 1.148 142 E HN 0.473 nan 8.360 nan 0.000 0.412 143 S N 3.817 119.483 115.700 -0.058 0.000 2.552 143 S HA 0.447 4.917 4.470 -0.000 0.000 0.314 143 S C -1.189 173.366 174.600 -0.075 0.000 1.099 143 S CA -0.582 57.576 58.200 -0.070 0.000 1.070 143 S CB 1.110 64.263 63.200 -0.078 0.000 0.998 143 S HN 0.330 nan 8.310 nan 0.000 0.474 144 V N 5.812 125.678 119.914 -0.081 0.000 2.459 144 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 144 V C -0.431 175.610 176.094 -0.089 0.000 1.029 144 V CA -0.794 61.462 62.300 -0.073 0.000 0.874 144 V CB 1.435 33.221 31.823 -0.062 0.000 0.985 144 V HN 0.815 nan 8.190 nan 0.000 0.438 145 L N 5.462 126.635 121.223 -0.083 0.000 2.322 145 L HA 0.883 5.223 4.340 -0.000 0.000 0.281 145 L C 0.025 176.865 176.870 -0.050 0.000 1.014 145 L CA 0.563 55.349 54.840 -0.089 0.000 0.815 145 L CB 1.832 43.827 42.059 -0.107 0.000 1.247 145 L HN 0.884 nan 8.230 nan 0.000 0.421 146 S N 2.196 117.875 115.700 -0.034 0.000 2.638 146 S HA 0.835 5.305 4.470 -0.000 0.000 0.274 146 S C -0.957 173.648 174.600 0.007 0.000 1.157 146 S CA -0.737 57.455 58.200 -0.013 0.000 0.826 146 S CB 1.636 64.824 63.200 -0.019 0.000 1.139 146 S HN 0.692 nan 8.310 nan 0.000 0.474 147 S N 0.240 115.950 115.700 0.016 0.000 2.668 147 S HA 0.605 5.075 4.470 -0.000 0.000 0.277 147 S C -0.320 174.294 174.600 0.024 0.000 1.170 147 S CA -0.061 58.158 58.200 0.030 0.000 0.994 147 S CB 0.672 63.898 63.200 0.044 0.000 1.051 147 S HN 1.647 nan 8.310 nan 0.000 0.484 148 S N 2.934 118.649 115.700 0.024 0.000 3.581 148 S HA -0.186 4.284 4.470 -0.000 0.000 0.354 148 S C 1.210 175.817 174.600 0.012 0.000 1.059 148 S CA 1.470 59.682 58.200 0.021 0.000 1.060 148 S CB -1.697 61.518 63.200 0.025 0.000 0.908 148 S HN 2.191 nan 8.310 nan 0.000 0.475 149 G N 0.274 109.077 108.800 0.005 0.000 2.205 149 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.261 149 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.261 149 G C -0.126 174.773 174.900 -0.000 0.000 0.980 149 G CA 0.791 45.891 45.100 -0.001 0.000 0.632 149 G HN 0.895 nan 8.290 nan 0.000 0.533 150 K N 0.821 121.224 120.400 0.004 0.000 2.234 150 K HA 0.531 4.851 4.320 -0.000 0.000 0.277 150 K C 0.674 177.275 176.600 0.001 0.000 1.038 150 K CA -0.892 55.398 56.287 0.004 0.000 0.888 150 K CB 0.484 32.990 32.500 0.011 0.000 1.091 150 K HN 0.285 nan 8.250 nan 0.000 0.467 151 R N 4.825 125.323 120.500 -0.004 0.000 2.449 151 R HA 0.058 4.397 4.340 -0.000 0.000 0.296 151 R C 0.221 176.519 176.300 -0.004 0.000 1.047 151 R CA 0.119 56.214 56.100 -0.009 0.000 1.018 151 R CB 0.391 30.683 30.300 -0.014 0.000 0.962 151 R HN 0.816 nan 8.270 nan 0.000 0.428 152 L N 2.975 124.193 121.223 -0.008 0.000 2.388 152 L HA 0.400 4.739 4.340 -0.000 0.000 0.209 152 L C 1.066 177.930 176.870 -0.009 0.000 1.061 152 L CA 0.442 55.281 54.840 -0.003 0.000 0.834 152 L CB 0.479 42.538 42.059 -0.000 0.000 1.029 152 L HN 0.853 nan 8.230 nan 0.000 0.473 153 G N -1.534 107.252 108.800 -0.023 0.000 2.646 153 G HA2 0.464 4.424 3.960 -0.000 0.000 0.291 153 G HA3 0.464 4.424 3.960 -0.000 0.000 0.291 153 G C -2.279 172.602 174.900 -0.032 0.000 1.445 153 G CA -0.339 44.747 45.100 -0.024 0.000 0.814 153 G HN -0.105 nan 8.290 nan 0.000 0.495 154 c N 1.087 119.674 118.600 -0.021 0.000 2.871 154 c HA 0.784 5.354 4.570 -0.000 0.000 0.378 154 c C -0.994 173.094 174.090 -0.003 0.000 1.052 154 c CA -0.558 55.756 56.329 -0.025 0.000 1.250 154 c CB -0.142 42.352 42.510 -0.027 0.000 1.689 154 c HN 0.949 nan 8.230 nan 0.000 0.506 155 I N 4.789 125.355 120.570 -0.006 0.000 2.828 155 I HA 0.617 4.787 4.170 -0.000 0.000 0.302 155 I C -1.192 174.931 176.117 0.010 0.000 1.101 155 I CA -0.507 60.814 61.300 0.036 0.000 1.031 155 I CB 1.958 39.993 38.000 0.058 0.000 1.231 155 I HN 0.706 nan 8.210 nan 0.000 0.427 156 K N 7.196 127.611 120.400 0.025 0.000 2.345 156 K HA 0.665 4.984 4.320 -0.000 0.000 0.255 156 K C -1.450 175.152 176.600 0.003 0.000 0.934 156 K CA -0.594 55.677 56.287 -0.026 0.000 0.801 156 K CB 2.475 34.928 32.500 -0.078 0.000 1.137 156 K HN 0.461 nan 8.250 nan 0.000 0.424 157 I N 1.724 122.281 120.570 -0.022 0.000 2.582 157 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 157 I C -0.843 175.244 176.117 -0.050 0.000 1.066 157 I CA -0.943 60.341 61.300 -0.026 0.000 1.053 157 I CB 2.182 40.219 38.000 0.061 0.000 1.241 157 I HN 0.619 nan 8.210 nan 0.000 0.421 158 A N 4.566 127.324 122.820 -0.103 0.000 2.355 158 A HA 0.983 5.302 4.320 -0.000 0.000 0.317 158 A C -0.852 176.799 177.584 0.111 0.000 1.094 158 A CA -0.417 51.621 52.037 0.001 0.000 0.764 158 A CB 1.604 20.586 19.000 -0.030 0.000 1.230 158 A HN 0.879 nan 8.150 nan 0.000 0.448 159 A N 1.064 124.042 122.820 0.264 0.000 2.606 159 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 159 A C -0.498 177.296 177.584 0.351 0.000 1.082 159 A CA -0.424 51.829 52.037 0.361 0.000 0.685 159 A CB 1.281 20.519 19.000 0.396 0.000 1.284 159 A HN 1.059 nan 8.150 nan 0.000 0.408 160 S N 0.135 116.015 115.700 0.300 0.000 2.503 160 S HA 0.734 5.204 4.470 -0.000 0.000 0.301 160 S C -1.064 173.681 174.600 0.241 0.000 1.087 160 S CA -0.430 57.939 58.200 0.282 0.000 1.042 160 S CB 1.125 64.445 63.200 0.199 0.000 1.043 160 S HN 0.510 nan 8.310 nan 0.000 0.489 161 L N 2.650 124.041 121.223 0.280 0.000 2.334 161 L HA 0.608 4.948 4.340 -0.000 0.000 0.273 161 L C -0.122 176.840 176.870 0.153 0.000 1.013 161 L CA -0.314 54.638 54.840 0.187 0.000 0.816 161 L CB 1.449 43.612 42.059 0.174 0.000 1.278 161 L HN 0.596 nan 8.230 nan 0.000 0.431 162 K N 1.046 121.503 120.400 0.095 0.000 2.545 162 K HA 0.708 5.028 4.320 -0.000 0.000 0.252 162 K C -0.257 176.372 176.600 0.048 0.000 0.948 162 K CA -0.475 55.855 56.287 0.071 0.000 0.827 162 K CB 1.479 34.013 32.500 0.057 0.000 1.128 162 K HN 0.763 nan 8.250 nan 0.000 0.429 163 G N 3.200 112.025 108.800 0.042 0.000 2.537 163 G HA2 0.622 4.582 3.960 -0.000 0.000 0.297 163 G HA3 0.622 4.582 3.960 -0.000 0.000 0.297 163 G C -0.325 174.584 174.900 0.015 0.000 1.310 163 G CA -0.442 44.671 45.100 0.021 0.000 1.027 163 G HN 0.625 nan 8.290 nan 0.000 0.505 164 I N 0.000 120.574 120.570 0.006 0.000 2.984 164 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 164 I CA 0.000 61.303 61.300 0.005 0.000 1.566 164 I CB 0.000 38.004 38.000 0.007 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494