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 1tjj_1_C DATA FIRST_RESID 2 DATA SEQUENCE MSSFSWDNcD EGKDPAVIRS LTLEPDPIVV PGNVTLSVVG STSVPLSSPL DATA SEQUENCE KVDLVLEKEV AGLWIKIPcT DYIGScTFEH FcDVLDMLIP TGEPcPEPLR DATA SEQUENCE TYGLPcHcPF KEGTYSLPKS EFVVPDLELP SWLTTGNYRI ESVLSSSGKR DATA SEQUENCE LGcIKIAASL KGI 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.330 176.300 0.050 0.000 1.140 2 M CA 0.000 55.319 55.300 0.032 0.000 0.988 2 M CB 0.000 32.604 32.600 0.006 0.000 1.302 3 S N 1.603 117.344 115.700 0.067 0.000 2.596 3 S HA 0.763 5.233 4.470 -0.000 0.000 0.262 3 S C 0.714 175.377 174.600 0.106 0.000 1.218 3 S CA 0.619 58.873 58.200 0.089 0.000 0.998 3 S CB 0.492 63.765 63.200 0.122 0.000 1.060 3 S HN 2.154 nan 8.310 nan 0.000 0.552 4 S N -0.359 115.410 115.700 0.116 0.000 2.661 4 S HA 0.612 5.082 4.470 -0.000 0.000 0.285 4 S C -0.897 173.808 174.600 0.175 0.000 1.138 4 S CA -0.802 57.485 58.200 0.144 0.000 0.855 4 S CB 0.793 64.061 63.200 0.114 0.000 1.136 4 S HN 0.622 nan 8.310 nan 0.000 0.484 5 F N 2.578 122.579 119.950 0.085 0.000 2.443 5 F HA 0.572 5.099 4.527 -0.000 0.000 0.353 5 F C 0.295 176.159 175.800 0.107 0.000 1.101 5 F CA 0.784 58.844 58.000 0.100 0.000 1.226 5 F CB 0.614 39.673 39.000 0.099 0.000 1.140 5 F HN 0.975 nan 8.300 nan 0.000 0.557 6 S N 6.296 121.431 115.700 -0.942 0.000 2.567 6 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 6 S C -1.524 172.696 174.600 -0.632 0.000 1.152 6 S CA -0.956 56.847 58.200 -0.663 0.000 0.835 6 S CB 1.742 64.760 63.200 -0.304 0.000 1.115 6 S HN 1.078 nan 8.310 nan 0.000 0.459 7 W N 0.945 121.949 121.300 -0.492 0.000 3.025 7 W HA 0.829 5.488 4.660 -0.000 0.000 0.343 7 W C -2.196 174.221 176.519 -0.171 0.000 1.246 7 W CA -0.505 56.652 57.345 -0.312 0.000 1.178 7 W CB 0.777 30.097 29.460 -0.233 0.000 1.463 7 W HN 0.847 nan 8.180 nan 0.000 0.578 8 D N 0.603 120.980 120.400 -0.038 0.000 2.720 8 D HA 0.167 4.807 4.640 -0.000 0.000 0.239 8 D C -1.210 175.139 176.300 0.081 0.000 1.218 8 D CA -0.415 53.428 54.000 -0.262 0.000 0.748 8 D CB 1.802 42.420 40.800 -0.304 0.000 1.387 8 D HN 0.316 nan 8.370 nan 0.000 0.438 9 N N 0.704 119.451 118.700 0.078 0.000 2.530 9 N HA 0.122 4.862 4.740 -0.000 0.000 0.273 9 N C 1.138 176.653 175.510 0.008 0.000 1.173 9 N CA -0.154 52.957 53.050 0.102 0.000 0.967 9 N CB 1.150 39.701 38.487 0.107 0.000 1.109 9 N HN 0.451 nan 8.380 nan 0.000 0.453 10 c N -0.167 118.433 118.600 0.000 0.000 2.435 10 c HA 0.001 4.571 4.570 -0.000 0.000 0.279 10 c C 0.499 174.572 174.090 -0.028 0.000 1.321 10 c CA 0.316 56.628 56.329 -0.028 0.000 1.752 10 c CB -0.388 42.103 42.510 -0.031 0.000 1.959 10 c HN 0.609 nan 8.230 nan 0.000 0.500 11 D N -0.041 120.350 120.400 -0.015 0.000 2.714 11 D HA 0.056 4.696 4.640 -0.000 0.000 0.264 11 D C 0.784 177.082 176.300 -0.003 0.000 1.231 11 D CA 0.117 54.108 54.000 -0.015 0.000 0.802 11 D CB 0.163 40.955 40.800 -0.014 0.000 1.319 11 D HN 0.636 nan 8.370 nan 0.000 0.528 12 E N 0.615 120.814 120.200 -0.002 0.000 2.063 12 E HA -0.253 4.097 4.350 -0.000 0.000 0.221 12 E C 1.714 178.320 176.600 0.011 0.000 1.052 12 E CA 1.795 58.202 56.400 0.011 0.000 0.891 12 E CB -0.586 29.115 29.700 0.002 0.000 0.792 12 E HN 0.247 nan 8.360 nan 0.000 0.482 13 G N 0.701 109.502 108.800 0.003 0.000 2.740 13 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.208 13 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.208 13 G C 1.256 176.159 174.900 0.004 0.000 1.148 13 G CA 0.767 45.870 45.100 0.004 0.000 0.795 13 G HN 0.346 nan 8.290 nan 0.000 0.526 14 K N -0.468 119.935 120.400 0.004 0.000 2.309 14 K HA 0.080 4.399 4.320 -0.000 0.000 0.210 14 K C -0.257 176.348 176.600 0.007 0.000 1.114 14 K CA -0.226 56.063 56.287 0.004 0.000 0.912 14 K CB 0.447 32.946 32.500 -0.001 0.000 1.198 14 K HN 0.052 nan 8.250 nan 0.000 0.471 15 D N 2.769 123.174 120.400 0.008 0.000 2.382 15 D HA 0.007 4.647 4.640 -0.000 0.000 0.245 15 D C -1.631 174.679 176.300 0.016 0.000 1.120 15 D CA -1.467 52.539 54.000 0.010 0.000 0.890 15 D CB 1.323 42.126 40.800 0.005 0.000 1.201 15 D HN 0.187 nan 8.370 nan 0.000 0.433 16 P HA -0.050 nan 4.420 nan 0.000 0.221 16 P C -0.116 177.202 177.300 0.030 0.000 1.150 16 P CA 0.618 63.734 63.100 0.026 0.000 0.800 16 P CB 0.480 32.197 31.700 0.028 0.000 0.787 17 A N 0.950 123.781 122.820 0.019 0.000 2.271 17 A HA 0.578 4.898 4.320 -0.000 0.000 0.317 17 A C -0.086 177.503 177.584 0.009 0.000 1.245 17 A CA -0.505 51.538 52.037 0.010 0.000 0.857 17 A CB 0.891 19.882 19.000 -0.016 0.000 1.175 17 A HN 0.061 nan 8.150 nan 0.000 0.512 18 V N 0.528 120.455 119.914 0.022 0.000 3.114 18 V HA 0.692 4.812 4.120 -0.000 0.000 0.308 18 V C -0.841 175.272 176.094 0.033 0.000 1.168 18 V CA -1.140 61.185 62.300 0.042 0.000 1.015 18 V CB 1.724 33.589 31.823 0.070 0.000 1.050 18 V HN 0.591 nan 8.190 nan 0.000 0.433 19 I N 3.189 123.791 120.570 0.054 0.000 2.365 19 I HA 0.574 4.743 4.170 -0.000 0.000 0.291 19 I C 1.091 177.262 176.117 0.090 0.000 1.004 19 I CA -0.206 61.059 61.300 -0.057 0.000 1.311 19 I CB 1.691 39.514 38.000 -0.295 0.000 1.401 19 I HN 0.786 nan 8.210 nan 0.000 0.491 20 R N 3.164 123.684 120.500 0.035 0.000 2.146 20 R HA 0.143 4.483 4.340 -0.000 0.000 0.206 20 R C 0.307 176.739 176.300 0.219 0.000 1.049 20 R CA 0.483 56.676 56.100 0.155 0.000 1.029 20 R CB 0.031 30.381 30.300 0.082 0.000 0.949 20 R HN 0.760 nan 8.270 nan 0.000 0.471 21 S N -0.272 115.419 115.700 -0.014 0.000 2.537 21 S HA 0.632 5.101 4.470 -0.000 0.000 0.270 21 S C -1.274 173.122 174.600 -0.341 0.000 1.142 21 S CA -0.966 57.249 58.200 0.025 0.000 0.870 21 S CB 2.164 65.410 63.200 0.077 0.000 1.112 21 S HN 0.025 nan 8.310 nan 0.000 0.466 22 L N 1.617 122.623 121.223 -0.362 0.000 2.588 22 L HA 0.781 5.120 4.340 -0.000 0.000 0.263 22 L C -0.872 175.960 176.870 -0.064 0.000 0.935 22 L CA 0.231 54.800 54.840 -0.453 0.000 0.891 22 L CB 2.003 43.433 42.059 -1.049 0.000 1.318 22 L HN 1.176 nan 8.230 nan 0.000 0.409 23 T N 2.460 116.963 114.554 -0.085 0.000 2.876 23 T HA 0.814 5.164 4.350 -0.000 0.000 0.289 23 T C -1.310 173.182 174.700 -0.347 0.000 1.014 23 T CA -0.673 61.369 62.100 -0.097 0.000 0.986 23 T CB 1.763 70.608 68.868 -0.038 0.000 1.021 23 T HN 0.695 nan 8.240 nan 0.000 0.458 24 L N 1.596 122.402 121.223 -0.695 0.000 2.528 24 L HA 0.618 4.958 4.340 -0.000 0.000 0.267 24 L C -1.114 175.465 176.870 -0.485 0.000 0.961 24 L CA -0.280 54.153 54.840 -0.679 0.000 0.866 24 L CB 1.668 43.091 42.059 -1.061 0.000 1.248 24 L HN 0.940 nan 8.230 nan 0.000 0.404 25 E N 6.029 126.089 120.200 -0.233 0.000 2.312 25 E HA 0.611 4.961 4.350 -0.000 0.000 0.267 25 E C -2.662 173.895 176.600 -0.071 0.000 0.894 25 E CA -1.895 54.430 56.400 -0.126 0.000 0.773 25 E CB 2.307 31.962 29.700 -0.075 0.000 1.241 25 E HN 0.379 nan 8.360 nan 0.000 0.432 26 P HA 0.156 nan 4.420 nan 0.000 0.282 26 P C -0.933 176.362 177.300 -0.009 0.000 1.287 26 P CA -0.214 62.874 63.100 -0.019 0.000 0.792 26 P CB 0.736 32.437 31.700 0.002 0.000 1.163 27 D N 0.062 120.477 120.400 0.025 0.000 2.542 27 D HA 0.349 4.989 4.640 -0.000 0.000 0.252 27 D C -2.038 174.303 176.300 0.068 0.000 1.222 27 D CA -1.917 52.124 54.000 0.067 0.000 0.895 27 D CB 0.459 41.323 40.800 0.107 0.000 1.207 27 D HN 0.205 nan 8.370 nan 0.000 0.558 28 P HA 0.357 nan 4.420 nan 0.000 0.274 28 P C -0.021 177.313 177.300 0.057 0.000 1.256 28 P CA -0.485 62.665 63.100 0.083 0.000 0.795 28 P CB 1.100 32.852 31.700 0.087 0.000 1.038 29 I N 0.569 121.174 120.570 0.058 0.000 2.452 29 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 29 I C 0.372 176.508 176.117 0.030 0.000 1.079 29 I CA -0.521 60.797 61.300 0.029 0.000 1.387 29 I CB 0.816 38.826 38.000 0.018 0.000 1.404 29 I HN 0.004 nan 8.210 nan 0.000 0.522 30 V N 8.050 127.976 119.914 0.021 0.000 2.461 30 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 30 V C 0.118 176.220 176.094 0.012 0.000 1.047 30 V CA -0.350 61.963 62.300 0.021 0.000 0.955 30 V CB 1.503 33.338 31.823 0.020 0.000 0.988 30 V HN 0.410 nan 8.190 nan 0.000 0.471 31 V N 7.140 127.060 119.914 0.010 0.000 2.638 31 V HA 0.473 4.592 4.120 -0.000 0.000 0.306 31 V C -2.178 173.915 176.094 -0.002 0.000 1.052 31 V CA -1.598 60.701 62.300 -0.001 0.000 0.885 31 V CB 2.154 33.968 31.823 -0.014 0.000 0.999 31 V HN 0.751 nan 8.190 nan 0.000 0.424 32 P HA 0.609 nan 4.420 nan 0.000 0.274 32 P C 0.022 177.326 177.300 0.006 0.000 1.237 32 P CA 0.359 63.460 63.100 0.001 0.000 0.793 32 P CB 1.681 33.381 31.700 0.001 0.000 0.977 33 G N 0.662 109.467 108.800 0.009 0.000 2.327 33 G HA2 0.138 4.098 3.960 -0.000 0.000 0.291 33 G HA3 0.138 4.098 3.960 -0.000 0.000 0.291 33 G C -1.689 173.222 174.900 0.019 0.000 1.290 33 G CA -0.683 44.425 45.100 0.012 0.000 0.857 33 G HN 0.542 nan 8.290 nan 0.000 0.520 34 N N -0.657 118.055 118.700 0.019 0.000 2.443 34 N HA 0.747 5.487 4.740 -0.000 0.000 0.293 34 N C -0.245 175.284 175.510 0.031 0.000 1.159 34 N CA -0.188 52.881 53.050 0.031 0.000 0.904 34 N CB 2.105 40.605 38.487 0.020 0.000 1.214 34 N HN 1.136 nan 8.380 nan 0.000 0.513 35 V N -2.387 117.562 119.914 0.058 0.000 2.962 35 V HA 0.772 4.892 4.120 -0.000 0.000 0.313 35 V C -0.122 176.019 176.094 0.078 0.000 1.099 35 V CA -0.953 61.371 62.300 0.040 0.000 0.971 35 V CB 1.362 33.195 31.823 0.016 0.000 1.028 35 V HN 0.747 nan 8.190 nan 0.000 0.430 36 T N 2.085 116.656 114.554 0.028 0.000 2.770 36 T HA 0.776 5.126 4.350 -0.000 0.000 0.283 36 T C -0.801 173.907 174.700 0.012 0.000 0.988 36 T CA -0.434 61.687 62.100 0.035 0.000 0.957 36 T CB 1.286 70.151 68.868 -0.006 0.000 0.930 36 T HN 1.215 nan 8.240 nan 0.000 0.443 37 L N 2.711 123.989 121.223 0.090 0.000 2.381 37 L HA 0.853 5.193 4.340 -0.000 0.000 0.268 37 L C -0.488 176.390 176.870 0.013 0.000 0.997 37 L CA -0.227 54.622 54.840 0.015 0.000 0.818 37 L CB 2.250 44.316 42.059 0.012 0.000 1.310 37 L HN 0.981 nan 8.230 nan 0.000 0.416 38 S N 3.586 119.248 115.700 -0.064 0.000 2.569 38 S HA 0.911 5.381 4.470 -0.000 0.000 0.280 38 S C -1.238 173.292 174.600 -0.117 0.000 1.111 38 S CA -0.582 57.570 58.200 -0.080 0.000 0.887 38 S CB 1.897 65.048 63.200 -0.082 0.000 1.095 38 S HN 1.113 nan 8.310 nan 0.000 0.476 39 V N 1.536 121.377 119.914 -0.121 0.000 3.023 39 V HA 0.705 4.825 4.120 -0.000 0.000 0.294 39 V C -1.891 174.133 176.094 -0.116 0.000 1.324 39 V CA -0.423 61.782 62.300 -0.159 0.000 0.979 39 V CB 1.950 33.660 31.823 -0.189 0.000 1.093 39 V HN 1.047 nan 8.190 nan 0.000 0.434 40 V N 5.272 125.115 119.914 -0.118 0.000 2.588 40 V HA 0.983 5.103 4.120 -0.000 0.000 0.304 40 V C 0.474 176.535 176.094 -0.055 0.000 1.042 40 V CA 0.373 62.641 62.300 -0.054 0.000 0.877 40 V CB 1.535 33.342 31.823 -0.027 0.000 0.996 40 V HN 1.248 nan 8.190 nan 0.000 0.425 41 G N 2.459 111.262 108.800 0.005 0.000 2.660 41 G HA2 0.807 4.767 3.960 -0.000 0.000 0.294 41 G HA3 0.807 4.767 3.960 -0.000 0.000 0.294 41 G C -0.947 174.017 174.900 0.106 0.000 1.369 41 G CA -0.263 44.844 45.100 0.012 0.000 0.912 41 G HN 0.993 nan 8.290 nan 0.000 0.479 42 S N -1.235 114.519 115.700 0.090 0.000 2.556 42 S HA 0.827 5.297 4.470 -0.000 0.000 0.271 42 S C -0.998 173.665 174.600 0.104 0.000 1.135 42 S CA -0.658 57.621 58.200 0.133 0.000 0.858 42 S CB 2.202 65.452 63.200 0.084 0.000 1.114 42 S HN 1.133 nan 8.310 nan 0.000 0.468 43 T N 0.352 114.989 114.554 0.137 0.000 2.921 43 T HA 0.528 4.878 4.350 -0.000 0.000 0.297 43 T C 0.758 175.517 174.700 0.097 0.000 1.013 43 T CA -0.007 62.152 62.100 0.099 0.000 0.990 43 T CB 1.359 70.284 68.868 0.096 0.000 1.023 43 T HN 1.119 nan 8.240 nan 0.000 0.447 44 S N 2.780 118.521 115.700 0.068 0.000 2.603 44 S HA 0.297 4.767 4.470 -0.000 0.000 0.220 44 S C 0.617 175.253 174.600 0.059 0.000 0.967 44 S CA 0.226 58.460 58.200 0.057 0.000 0.920 44 S CB -0.682 62.543 63.200 0.042 0.000 0.773 44 S HN 1.043 nan 8.310 nan 0.000 0.529 45 V N -2.498 117.458 119.914 0.070 0.000 2.971 45 V HA 0.698 4.818 4.120 -0.000 0.000 0.309 45 V C -3.176 172.973 176.094 0.092 0.000 1.130 45 V CA -2.907 59.434 62.300 0.069 0.000 0.964 45 V CB 1.884 33.739 31.823 0.053 0.000 1.029 45 V HN -0.062 nan 8.190 nan 0.000 0.427 46 P HA 0.268 nan 4.420 nan 0.000 0.268 46 P C -0.793 176.579 177.300 0.120 0.000 1.205 46 P CA 0.055 63.225 63.100 0.116 0.000 0.771 46 P CB 0.833 32.586 31.700 0.089 0.000 0.858 47 L N 2.865 124.191 121.223 0.173 0.000 2.276 47 L HA 0.375 4.715 4.340 -0.000 0.000 0.286 47 L C 0.784 177.775 176.870 0.202 0.000 1.024 47 L CA -0.155 54.798 54.840 0.189 0.000 0.826 47 L CB 0.975 43.172 42.059 0.230 0.000 1.211 47 L HN 0.495 nan 8.230 nan 0.000 0.422 48 S N 0.416 116.198 115.700 0.137 0.000 2.651 48 S HA 0.573 5.043 4.470 -0.000 0.000 0.279 48 S C -0.276 174.387 174.600 0.104 0.000 1.148 48 S CA -0.879 57.383 58.200 0.105 0.000 0.837 48 S CB 1.682 64.918 63.200 0.061 0.000 1.138 48 S HN 0.523 nan 8.310 nan 0.000 0.478 49 S N 1.560 117.314 115.700 0.091 0.000 2.558 49 S HA 0.335 4.805 4.470 -0.000 0.000 0.288 49 S C -2.178 172.472 174.600 0.083 0.000 1.318 49 S CA -0.569 57.690 58.200 0.099 0.000 1.056 49 S CB -0.782 62.466 63.200 0.080 0.000 0.853 49 S HN 0.744 nan 8.310 nan 0.000 0.505 50 P HA 0.376 nan 4.420 nan 0.000 0.285 50 P C -1.136 176.234 177.300 0.115 0.000 1.259 50 P CA -0.551 62.623 63.100 0.122 0.000 0.794 50 P CB 0.677 32.447 31.700 0.117 0.000 0.940 51 L N 3.133 124.447 121.223 0.151 0.000 2.319 51 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 51 L C 0.420 177.378 176.870 0.146 0.000 1.005 51 L CA -0.764 54.168 54.840 0.153 0.000 0.828 51 L CB 1.811 44.008 42.059 0.230 0.000 1.227 51 L HN 0.404 nan 8.230 nan 0.000 0.415 52 K N 3.219 123.661 120.400 0.070 0.000 2.206 52 K HA 0.600 4.919 4.320 -0.000 0.000 0.264 52 K C -1.418 175.179 176.600 -0.006 0.000 0.967 52 K CA -0.518 55.795 56.287 0.043 0.000 0.844 52 K CB 1.863 34.362 32.500 -0.001 0.000 1.099 52 K HN 0.310 nan 8.250 nan 0.000 0.441 53 V N 4.372 124.292 119.914 0.010 0.000 2.409 53 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 53 V C -0.980 175.102 176.094 -0.020 0.000 1.020 53 V CA -0.789 61.469 62.300 -0.070 0.000 0.848 53 V CB 1.628 33.337 31.823 -0.190 0.000 0.990 53 V HN 0.843 nan 8.190 nan 0.000 0.430 54 D N 5.634 125.998 120.400 -0.059 0.000 2.381 54 D HA 0.526 5.166 4.640 -0.000 0.000 0.235 54 D C -0.662 175.599 176.300 -0.065 0.000 1.068 54 D CA -0.127 53.830 54.000 -0.073 0.000 0.832 54 D CB 2.377 43.138 40.800 -0.064 0.000 1.101 54 D HN 0.313 nan 8.370 nan 0.000 0.515 55 L N 1.657 122.838 121.223 -0.070 0.000 2.322 55 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 55 L C -0.355 176.489 176.870 -0.043 0.000 1.014 55 L CA -1.067 53.747 54.840 -0.043 0.000 0.815 55 L CB 2.260 44.315 42.059 -0.007 0.000 1.247 55 L HN -0.038 nan 8.230 nan 0.000 0.421 56 V N 4.447 124.342 119.914 -0.032 0.000 2.376 56 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 56 V C -0.505 175.587 176.094 -0.003 0.000 1.015 56 V CA -0.431 61.856 62.300 -0.023 0.000 0.834 56 V CB 1.991 33.793 31.823 -0.035 0.000 1.001 56 V HN 0.441 nan 8.190 nan 0.000 0.428 57 L N 5.493 126.733 121.223 0.028 0.000 2.296 57 L HA 0.705 5.044 4.340 -0.000 0.000 0.286 57 L C -0.241 176.707 176.870 0.129 0.000 1.023 57 L CA 0.405 55.291 54.840 0.077 0.000 0.812 57 L CB 1.505 43.614 42.059 0.083 0.000 1.223 57 L HN 0.691 nan 8.230 nan 0.000 0.421 58 E N 3.759 124.072 120.200 0.189 0.000 2.343 58 E HA 0.472 4.822 4.350 -0.000 0.000 0.270 58 E C -1.485 175.358 176.600 0.405 0.000 0.895 58 E CA -1.017 55.547 56.400 0.273 0.000 0.767 58 E CB 2.477 32.340 29.700 0.272 0.000 1.248 58 E HN 0.424 nan 8.360 nan 0.000 0.440 59 K N 1.648 122.208 120.400 0.266 0.000 2.259 59 K HA 0.170 4.490 4.320 -0.000 0.000 0.252 59 K C -0.846 175.648 176.600 -0.176 0.000 0.936 59 K CA -0.597 55.658 56.287 -0.053 0.000 0.810 59 K CB 1.543 33.903 32.500 -0.233 0.000 1.143 59 K HN 0.433 nan 8.250 nan 0.000 0.427 60 E N 3.677 123.542 120.200 -0.559 0.000 2.223 60 E HA 0.158 4.508 4.350 -0.000 0.000 0.282 60 E C -1.460 174.830 176.600 -0.516 0.000 1.046 60 E CA -0.317 55.510 56.400 -0.955 0.000 0.857 60 E CB 1.055 29.996 29.700 -1.265 0.000 1.055 60 E HN 0.317 nan 8.360 nan 0.000 0.409 61 V N 3.454 123.120 119.914 -0.412 0.000 2.482 61 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 61 V C 0.277 176.241 176.094 -0.217 0.000 1.026 61 V CA -0.169 61.986 62.300 -0.241 0.000 0.856 61 V CB 1.084 32.819 31.823 -0.146 0.000 1.001 61 V HN 0.846 nan 8.190 nan 0.000 0.424 62 A N 3.883 126.595 122.820 -0.179 0.000 2.745 62 A HA 0.047 4.367 4.320 -0.000 0.000 0.296 62 A C 1.793 179.278 177.584 -0.165 0.000 1.500 62 A CA 1.434 53.387 52.037 -0.140 0.000 0.766 62 A CB -1.508 17.435 19.000 -0.096 0.000 1.030 62 A HN 2.696 nan 8.150 nan 0.000 0.489 63 G N -3.140 105.515 108.800 -0.242 0.000 2.179 63 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 63 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 63 G C 0.148 174.866 174.900 -0.303 0.000 0.977 63 G CA 0.743 45.694 45.100 -0.249 0.000 0.641 63 G HN 1.475 nan 8.290 nan 0.000 0.533 64 L N -1.483 119.542 121.223 -0.331 0.000 2.303 64 L HA 0.764 5.104 4.340 -0.000 0.000 0.266 64 L C -0.189 176.423 176.870 -0.430 0.000 1.011 64 L CA -1.393 53.292 54.840 -0.258 0.000 0.818 64 L CB 1.277 43.279 42.059 -0.096 0.000 1.326 64 L HN 0.124 nan 8.230 nan 0.000 0.435 65 W N 2.177 123.461 121.300 -0.027 0.000 2.391 65 W HA 0.502 5.162 4.660 -0.000 0.000 0.311 65 W C -0.527 175.980 176.519 -0.020 0.000 1.087 65 W CA -0.401 56.926 57.345 -0.029 0.000 1.209 65 W CB 1.139 30.586 29.460 -0.022 0.000 1.273 65 W HN -0.006 nan 8.180 nan 0.000 0.482 66 I N 3.780 124.446 120.570 0.161 0.000 2.339 66 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 66 I C 0.257 176.453 176.117 0.130 0.000 0.994 66 I CA -1.488 59.873 61.300 0.102 0.000 1.191 66 I CB 1.150 39.173 38.000 0.039 0.000 1.343 66 I HN 0.417 nan 8.210 nan 0.000 0.458 67 K N 6.611 127.074 120.400 0.105 0.000 2.401 67 K HA 0.338 4.658 4.320 -0.000 0.000 0.278 67 K C -0.639 176.008 176.600 0.079 0.000 1.018 67 K CA -0.188 56.153 56.287 0.090 0.000 0.981 67 K CB 0.701 33.235 32.500 0.057 0.000 0.933 67 K HN 0.517 nan 8.250 nan 0.000 0.477 68 I N 7.677 128.300 120.570 0.088 0.000 2.307 68 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 68 I C -2.007 174.135 176.117 0.042 0.000 1.021 68 I CA -2.729 58.616 61.300 0.076 0.000 1.224 68 I CB 1.392 39.458 38.000 0.110 0.000 1.376 68 I HN 0.556 nan 8.210 nan 0.000 0.470 69 P HA -0.078 nan 4.420 nan 0.000 0.269 69 P C -0.456 176.840 177.300 -0.007 0.000 1.217 69 P CA -0.461 62.642 63.100 0.005 0.000 0.783 69 P CB 0.452 32.155 31.700 0.004 0.000 0.898 70 c N 2.945 121.530 118.600 -0.026 0.000 2.464 70 c HA 0.383 4.953 4.570 -0.000 0.000 0.370 70 c C -0.183 173.886 174.090 -0.035 0.000 1.267 70 c CA 0.458 56.764 56.329 -0.038 0.000 1.781 70 c CB -1.853 40.610 42.510 -0.078 0.000 2.431 70 c HN 0.513 nan 8.230 nan 0.000 0.556 71 T N 5.446 119.973 114.554 -0.044 0.000 2.847 71 T HA 0.301 4.650 4.350 -0.000 0.000 0.291 71 T C -0.695 173.927 174.700 -0.131 0.000 0.998 71 T CA -0.165 61.897 62.100 -0.063 0.000 0.967 71 T CB 0.891 69.726 68.868 -0.055 0.000 0.954 71 T HN 0.744 nan 8.240 nan 0.000 0.441 72 D N 3.187 123.506 120.400 -0.135 0.000 2.802 72 D HA -0.235 4.405 4.640 -0.000 0.000 0.229 72 D C 0.613 176.511 176.300 -0.670 0.000 1.203 72 D CA 1.372 55.188 54.000 -0.307 0.000 0.712 72 D CB -1.430 39.144 40.800 -0.376 0.000 0.973 72 D HN 1.085 nan 8.370 nan 0.000 0.407 73 Y N -3.986 116.378 120.300 0.108 0.000 4.236 73 Y HA -0.325 4.225 4.550 -0.000 0.000 0.220 73 Y C -0.405 175.613 175.900 0.196 0.000 1.115 73 Y CA 0.390 58.616 58.100 0.211 0.000 1.811 73 Y CB -2.432 36.207 38.460 0.299 0.000 1.581 73 Y HN 0.419 nan 8.280 nan 0.000 0.643 74 I N 0.483 121.088 120.570 0.058 0.000 2.498 74 I HA 0.758 4.928 4.170 -0.000 0.000 0.290 74 I C 0.796 176.929 176.117 0.026 0.000 1.032 74 I CA -0.274 61.063 61.300 0.061 0.000 1.073 74 I CB 1.847 39.828 38.000 -0.032 0.000 1.251 74 I HN 0.632 nan 8.210 nan 0.000 0.426 75 G N 3.522 112.348 108.800 0.042 0.000 2.337 75 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.197 75 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.197 75 G C -0.516 174.392 174.900 0.012 0.000 1.238 75 G CA -0.696 44.418 45.100 0.022 0.000 1.119 75 G HN 0.444 nan 8.290 nan 0.000 0.514 76 S N 0.710 116.406 115.700 -0.006 0.000 4.183 76 S HA 0.405 4.875 4.470 -0.000 0.000 0.195 76 S C 0.434 174.978 174.600 -0.093 0.000 1.421 76 S CA 0.075 58.257 58.200 -0.031 0.000 0.920 76 S CB -1.032 62.157 63.200 -0.018 0.000 1.525 76 S HN 0.757 nan 8.310 nan 0.000 0.447 77 c N 1.732 120.243 118.600 -0.148 0.000 2.398 77 c HA 0.593 5.163 4.570 -0.000 0.000 0.364 77 c C 1.099 174.894 174.090 -0.491 0.000 1.219 77 c CA -0.693 55.418 56.329 -0.363 0.000 2.312 77 c CB 0.774 42.952 42.510 -0.554 0.000 2.428 77 c HN 0.432 nan 8.230 nan 0.000 0.564 78 T N 2.225 116.450 114.554 -0.548 0.000 2.792 78 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 78 T C -1.002 173.378 174.700 -0.533 0.000 0.990 78 T CA -0.008 61.849 62.100 -0.404 0.000 0.960 78 T CB 0.313 69.060 68.868 -0.202 0.000 0.939 78 T HN 0.374 nan 8.240 nan 0.000 0.439 79 F N 2.299 122.268 119.950 0.032 0.000 2.366 79 F HA 0.392 4.919 4.527 -0.000 0.000 0.366 79 F C 1.197 177.002 175.800 0.007 0.000 1.096 79 F CA -1.048 56.998 58.000 0.077 0.000 1.060 79 F CB 1.320 40.459 39.000 0.231 0.000 1.282 79 F HN 0.511 nan 8.300 nan 0.000 0.450 80 E N 0.305 120.494 120.200 -0.018 0.000 2.274 80 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 80 E C 0.242 176.641 176.600 -0.335 0.000 0.996 80 E CA 0.974 57.216 56.400 -0.263 0.000 0.840 80 E CB -0.041 29.344 29.700 -0.526 0.000 0.772 80 E HN 0.434 nan 8.360 nan 0.000 0.491 81 H N -0.835 118.354 119.070 0.198 0.000 2.355 81 H HA 0.113 4.669 4.556 -0.000 0.000 0.232 81 H C 0.055 175.486 175.328 0.172 0.000 1.422 81 H CA -0.486 55.654 56.048 0.153 0.000 1.261 81 H CB -0.283 29.535 29.762 0.094 0.000 1.595 81 H HN 0.087 nan 8.280 nan 0.000 0.529 82 F N 1.062 121.094 119.950 0.137 0.000 2.216 82 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 82 F C 1.871 177.708 175.800 0.060 0.000 1.085 82 F CA 1.027 59.070 58.000 0.071 0.000 1.326 82 F CB -0.078 38.956 39.000 0.057 0.000 1.027 82 F HN 0.319 nan 8.300 nan 0.000 0.497 83 c N 0.132 118.805 118.600 0.121 0.000 2.425 83 c HA -0.172 4.398 4.570 -0.000 0.000 0.277 83 c C 2.428 176.488 174.090 -0.050 0.000 1.280 83 c CA 1.066 57.414 56.329 0.031 0.000 1.744 83 c CB -1.142 41.422 42.510 0.089 0.000 1.989 83 c HN 0.430 nan 8.230 nan 0.000 0.491 84 D N 0.763 121.162 120.400 -0.003 0.000 2.117 84 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 84 D C 2.191 178.424 176.300 -0.112 0.000 0.987 84 D CA 0.965 54.948 54.000 -0.029 0.000 0.829 84 D CB -0.425 40.387 40.800 0.020 0.000 0.961 84 D HN 0.271 nan 8.370 nan 0.000 0.460 85 V N 0.978 120.769 119.914 -0.204 0.000 2.295 85 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 85 V C 2.616 178.472 176.094 -0.397 0.000 1.049 85 V CA 1.185 63.279 62.300 -0.344 0.000 1.024 85 V CB -0.473 31.007 31.823 -0.571 0.000 0.648 85 V HN 0.220 nan 8.190 nan 0.000 0.447 86 L N -0.262 120.668 121.223 -0.488 0.000 2.017 86 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 86 L C 2.426 179.184 176.870 -0.187 0.000 1.073 86 L CA 1.729 56.332 54.840 -0.395 0.000 0.745 86 L CB -0.855 40.978 42.059 -0.377 0.000 0.894 86 L HN 0.329 nan 8.230 nan 0.000 0.432 87 D N -0.370 120.001 120.400 -0.049 0.000 2.149 87 D HA -0.220 4.420 4.640 -0.000 0.000 0.198 87 D C 2.131 178.427 176.300 -0.006 0.000 0.990 87 D CA 1.100 55.140 54.000 0.067 0.000 0.839 87 D CB -0.126 40.689 40.800 0.025 0.000 0.948 87 D HN 0.202 nan 8.370 nan 0.000 0.460 88 M N 0.228 119.784 119.600 -0.073 0.000 2.175 88 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 88 M C 1.808 178.053 176.300 -0.090 0.000 1.063 88 M CA 1.096 56.347 55.300 -0.081 0.000 1.119 88 M CB -0.252 32.285 32.600 -0.106 0.000 1.377 88 M HN 0.008 nan 8.290 nan 0.000 0.415 89 L N -0.443 120.702 121.223 -0.130 0.000 2.341 89 L HA 0.065 4.405 4.340 -0.000 0.000 0.214 89 L C 0.496 177.319 176.870 -0.079 0.000 1.115 89 L CA 0.451 55.213 54.840 -0.129 0.000 0.820 89 L CB 0.027 41.973 42.059 -0.188 0.000 0.944 89 L HN 0.180 nan 8.230 nan 0.000 0.452 90 I N -0.001 120.545 120.570 -0.041 0.000 2.698 90 I HA 0.267 4.437 4.170 -0.000 0.000 0.276 90 I C -2.415 173.784 176.117 0.136 0.000 1.166 90 I CA -1.762 59.560 61.300 0.037 0.000 1.101 90 I CB 1.150 39.141 38.000 -0.016 0.000 1.305 90 I HN -0.220 nan 8.210 nan 0.000 0.526 91 P HA -0.010 nan 4.420 nan 0.000 0.269 91 P C 0.318 177.615 177.300 -0.006 0.000 1.211 91 P CA 0.051 63.160 63.100 0.015 0.000 0.781 91 P CB 0.289 31.985 31.700 -0.006 0.000 0.877 92 T N -1.097 113.425 114.554 -0.054 0.000 2.939 92 T HA 0.268 4.618 4.350 -0.000 0.000 0.319 92 T C 1.346 176.012 174.700 -0.058 0.000 1.082 92 T CA 0.428 62.471 62.100 -0.095 0.000 1.133 92 T CB -0.365 68.448 68.868 -0.091 0.000 1.019 92 T HN 0.883 nan 8.240 nan 0.000 0.548 93 G N 1.600 110.362 108.800 -0.063 0.000 2.320 93 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 93 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 93 G C 0.015 174.906 174.900 -0.014 0.000 1.033 93 G CA 0.129 45.207 45.100 -0.036 0.000 0.620 93 G HN 0.890 nan 8.290 nan 0.000 0.517 94 E N 2.320 122.520 120.200 0.001 0.000 2.331 94 E HA 0.434 4.784 4.350 -0.000 0.000 0.272 94 E C -1.690 174.938 176.600 0.046 0.000 1.036 94 E CA -1.318 55.096 56.400 0.022 0.000 0.864 94 E CB 1.245 30.963 29.700 0.030 0.000 1.035 94 E HN 0.436 nan 8.360 nan 0.000 0.408 95 P HA 0.166 nan 4.420 nan 0.000 0.276 95 P C -0.203 177.133 177.300 0.060 0.000 1.252 95 P CA -0.473 62.653 63.100 0.044 0.000 0.802 95 P CB 0.712 32.425 31.700 0.022 0.000 1.035 96 c N 2.485 121.125 118.600 0.068 0.000 2.676 96 c HA 0.214 4.784 4.570 -0.000 0.000 0.416 96 c C -1.389 172.724 174.090 0.038 0.000 1.299 96 c CA -0.567 55.794 56.329 0.054 0.000 2.048 96 c CB -0.637 41.914 42.510 0.068 0.000 2.713 96 c HN 0.545 nan 8.230 nan 0.000 0.624 97 P HA 0.109 nan 4.420 nan 0.000 0.275 97 P C -0.303 177.028 177.300 0.051 0.000 1.228 97 P CA 0.079 63.200 63.100 0.034 0.000 0.786 97 P CB 0.507 32.228 31.700 0.034 0.000 0.927 98 E N 2.856 123.074 120.200 0.031 0.000 2.418 98 E HA 0.035 4.384 4.350 -0.000 0.000 0.261 98 E C -1.252 175.383 176.600 0.059 0.000 1.070 98 E CA -1.158 55.254 56.400 0.020 0.000 0.931 98 E CB 0.094 29.777 29.700 -0.028 0.000 0.954 98 E HN 0.431 nan 8.360 nan 0.000 0.439 99 P HA 0.032 nan 4.420 nan 0.000 0.249 99 P C 0.952 178.357 177.300 0.175 0.000 1.229 99 P CA 0.143 63.298 63.100 0.092 0.000 0.788 99 P CB 0.371 32.155 31.700 0.141 0.000 1.072 100 L N 0.542 121.863 121.223 0.164 0.000 2.079 100 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 100 L C 2.922 179.859 176.870 0.112 0.000 1.081 100 L CA 1.728 56.667 54.840 0.165 0.000 0.752 100 L CB -1.415 40.723 42.059 0.132 0.000 0.896 100 L HN -0.026 nan 8.230 nan 0.000 0.433 101 R N -0.853 119.679 120.500 0.053 0.000 2.073 101 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 101 R C 2.180 178.455 176.300 -0.042 0.000 1.134 101 R CA 1.915 58.024 56.100 0.015 0.000 0.952 101 R CB -0.328 29.971 30.300 -0.002 0.000 0.850 101 R HN 0.289 nan 8.270 nan 0.000 0.433 102 T N -0.116 114.360 114.554 -0.130 0.000 2.720 102 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 102 T C 0.713 175.178 174.700 -0.391 0.000 1.037 102 T CA 1.399 63.306 62.100 -0.321 0.000 1.144 102 T CB -0.218 68.333 68.868 -0.528 0.000 0.864 102 T HN 0.322 nan 8.240 nan 0.000 0.444 103 Y N 0.536 120.852 120.300 0.026 0.000 2.470 103 Y HA 0.407 4.957 4.550 -0.000 0.000 0.284 103 Y C 1.680 177.609 175.900 0.050 0.000 1.188 103 Y CA -0.707 57.414 58.100 0.034 0.000 1.269 103 Y CB -0.426 38.057 38.460 0.039 0.000 1.094 103 Y HN 0.281 nan 8.280 nan 0.000 0.518 104 G N 1.005 109.878 108.800 0.122 0.000 2.249 104 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 104 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 104 G C -0.208 174.791 174.900 0.166 0.000 1.036 104 G CA 0.037 45.206 45.100 0.115 0.000 0.824 104 G HN 0.328 nan 8.290 nan 0.000 0.504 105 L N 1.292 122.632 121.223 0.195 0.000 2.307 105 L HA 0.515 4.854 4.340 -0.000 0.000 0.282 105 L C -1.051 175.950 176.870 0.220 0.000 1.051 105 L CA -2.222 52.764 54.840 0.243 0.000 0.804 105 L CB 1.422 43.615 42.059 0.224 0.000 1.197 105 L HN 0.035 nan 8.230 nan 0.000 0.431 106 P HA 0.125 nan 4.420 nan 0.000 0.276 106 P C -0.361 177.107 177.300 0.280 0.000 1.261 106 P CA -0.517 62.736 63.100 0.255 0.000 0.800 106 P CB 1.428 33.299 31.700 0.284 0.000 1.066 107 c N -2.330 116.380 118.600 0.182 0.000 3.543 107 c HA 0.512 5.082 4.570 -0.000 0.000 0.281 107 c C -0.181 173.741 174.090 -0.280 0.000 2.362 107 c CA -0.532 55.828 56.329 0.052 0.000 1.649 107 c CB -1.540 40.912 42.510 -0.097 0.000 3.429 107 c HN 0.533 nan 8.230 nan 0.000 0.407 108 H N -0.845 118.158 119.070 -0.112 0.000 3.012 108 H HA 0.432 4.987 4.556 -0.000 0.000 0.367 108 H C -0.665 174.166 175.328 -0.829 0.000 1.211 108 H CA -0.271 55.607 56.048 -0.282 0.000 1.139 108 H CB 1.599 31.240 29.762 -0.202 0.000 1.838 108 H HN 0.285 nan 8.280 nan 0.000 0.550 109 c N 3.321 121.670 118.600 -0.419 0.000 2.595 109 c HA 0.269 4.839 4.570 -0.000 0.000 0.384 109 c C -1.365 172.548 174.090 -0.295 0.000 1.289 109 c CA -0.772 55.268 56.329 -0.482 0.000 2.372 109 c CB -0.003 42.460 42.510 -0.078 0.000 2.593 109 c HN 0.545 nan 8.230 nan 0.000 0.639 110 P HA 0.367 nan 4.420 nan 0.000 0.281 110 P C -1.416 175.682 177.300 -0.337 0.000 1.249 110 P CA -0.220 62.760 63.100 -0.200 0.000 0.810 110 P CB 0.562 32.230 31.700 -0.053 0.000 1.008 111 F N 1.342 121.320 119.950 0.046 0.000 2.371 111 F HA 0.317 4.844 4.527 -0.000 0.000 0.363 111 F C 1.342 177.209 175.800 0.111 0.000 1.122 111 F CA -0.523 57.502 58.000 0.041 0.000 1.129 111 F CB 0.996 39.945 39.000 -0.085 0.000 1.173 111 F HN 0.030 nan 8.300 nan 0.000 0.489 112 K N 3.060 123.641 120.400 0.301 0.000 2.380 112 K HA 0.060 4.380 4.320 -0.000 0.000 0.267 112 K C 0.427 177.210 176.600 0.306 0.000 0.990 112 K CA -0.573 55.859 56.287 0.243 0.000 0.946 112 K CB 0.469 33.077 32.500 0.180 0.000 0.937 112 K HN 0.552 nan 8.250 nan 0.000 0.491 113 E N 1.134 121.449 120.200 0.191 0.000 2.418 113 E HA 0.274 4.624 4.350 -0.000 0.000 0.261 113 E C 0.469 177.151 176.600 0.136 0.000 1.070 113 E CA -0.203 56.299 56.400 0.170 0.000 0.931 113 E CB 0.770 30.531 29.700 0.101 0.000 0.954 113 E HN 0.752 nan 8.360 nan 0.000 0.439 114 G N 1.035 109.907 108.800 0.119 0.000 2.357 114 G HA2 0.104 4.064 3.960 -0.000 0.000 0.289 114 G HA3 0.104 4.064 3.960 -0.000 0.000 0.289 114 G C -1.222 173.649 174.900 -0.048 0.000 1.302 114 G CA -0.400 44.684 45.100 -0.026 0.000 0.936 114 G HN 0.610 nan 8.290 nan 0.000 0.513 115 T N 0.616 115.045 114.554 -0.208 0.000 2.797 115 T HA 0.663 5.012 4.350 -0.000 0.000 0.279 115 T C -1.365 173.149 174.700 -0.310 0.000 0.991 115 T CA -0.019 62.011 62.100 -0.117 0.000 0.979 115 T CB 1.097 69.934 68.868 -0.052 0.000 0.943 115 T HN 0.430 nan 8.240 nan 0.000 0.444 116 Y N 0.940 121.241 120.300 0.001 0.000 2.341 116 Y HA 0.545 5.095 4.550 -0.000 0.000 0.338 116 Y C 0.474 176.359 175.900 -0.024 0.000 0.965 116 Y CA -0.872 57.229 58.100 0.002 0.000 1.108 116 Y CB 1.797 40.255 38.460 -0.003 0.000 1.180 116 Y HN 0.500 nan 8.280 nan 0.000 0.458 117 S N 4.343 120.096 115.700 0.089 0.000 2.519 117 S HA 0.530 5.000 4.470 -0.000 0.000 0.309 117 S C -1.131 173.446 174.600 -0.038 0.000 1.100 117 S CA -0.744 57.461 58.200 0.008 0.000 1.059 117 S CB 0.988 64.174 63.200 -0.022 0.000 1.008 117 S HN 0.589 nan 8.310 nan 0.000 0.478 118 L N 5.040 126.204 121.223 -0.100 0.000 2.353 118 L HA 0.456 4.795 4.340 -0.000 0.000 0.270 118 L C -2.723 173.966 176.870 -0.301 0.000 1.003 118 L CA -2.264 52.459 54.840 -0.196 0.000 0.862 118 L CB 1.691 43.709 42.059 -0.068 0.000 1.221 118 L HN 0.369 nan 8.230 nan 0.000 0.430 119 P HA 0.044 nan 4.420 nan 0.000 0.269 119 P C -0.869 176.254 177.300 -0.295 0.000 1.215 119 P CA -0.232 62.617 63.100 -0.417 0.000 0.780 119 P CB 0.493 31.860 31.700 -0.554 0.000 0.898 120 K N 1.296 121.608 120.400 -0.145 0.000 2.477 120 K HA 0.115 4.434 4.320 -0.000 0.000 0.275 120 K C -0.164 176.405 176.600 -0.051 0.000 1.054 120 K CA 0.908 57.152 56.287 -0.071 0.000 1.135 120 K CB -0.353 32.121 32.500 -0.044 0.000 0.854 120 K HN 0.413 nan 8.250 nan 0.000 0.484 121 S N 2.131 117.820 115.700 -0.019 0.000 2.541 121 S HA 0.157 4.627 4.470 -0.000 0.000 0.280 121 S C -0.868 173.644 174.600 -0.146 0.000 1.112 121 S CA -0.937 57.213 58.200 -0.083 0.000 0.925 121 S CB 2.036 65.172 63.200 -0.107 0.000 1.067 121 S HN 0.615 nan 8.310 nan 0.000 0.479 122 E N 1.247 121.306 120.200 -0.236 0.000 2.301 122 E HA 0.526 4.876 4.350 -0.000 0.000 0.275 122 E C -1.519 174.828 176.600 -0.421 0.000 1.030 122 E CA -0.215 56.076 56.400 -0.182 0.000 0.852 122 E CB 0.569 30.204 29.700 -0.110 0.000 1.060 122 E HN 0.447 nan 8.360 nan 0.000 0.401 123 F N 1.882 121.821 119.950 -0.019 0.000 2.599 123 F HA 0.324 4.851 4.527 -0.000 0.000 0.311 123 F C -0.501 175.287 175.800 -0.019 0.000 1.076 123 F CA -0.949 57.040 58.000 -0.018 0.000 0.937 123 F CB 1.725 40.710 39.000 -0.026 0.000 1.282 123 F HN 0.149 nan 8.300 nan 0.000 0.460 124 V N 3.246 123.269 119.914 0.182 0.000 2.498 124 V HA 0.243 4.363 4.120 -0.000 0.000 0.279 124 V C -0.151 176.000 176.094 0.095 0.000 1.048 124 V CA -0.819 61.539 62.300 0.096 0.000 0.967 124 V CB 1.257 33.117 31.823 0.063 0.000 0.988 124 V HN 0.482 nan 8.190 nan 0.000 0.473 125 V N 7.832 127.778 119.914 0.054 0.000 2.521 125 V HA 0.131 4.250 4.120 -0.000 0.000 0.286 125 V C -1.869 174.233 176.094 0.013 0.000 1.034 125 V CA -1.177 61.137 62.300 0.023 0.000 1.045 125 V CB 0.765 32.590 31.823 0.003 0.000 0.974 125 V HN 0.829 nan 8.190 nan 0.000 0.480 126 P HA 0.022 nan 4.420 nan 0.000 0.260 126 P C -0.624 176.673 177.300 -0.005 0.000 1.185 126 P CA 0.141 63.244 63.100 0.006 0.000 0.763 126 P CB 0.176 31.877 31.700 0.001 0.000 0.776 127 D N 3.318 123.719 120.400 0.001 0.000 2.347 127 D HA 0.124 4.764 4.640 -0.000 0.000 0.235 127 D C 0.045 176.338 176.300 -0.011 0.000 1.149 127 D CA -0.226 53.769 54.000 -0.008 0.000 0.850 127 D CB 0.444 41.243 40.800 -0.002 0.000 1.061 127 D HN 0.032 nan 8.370 nan 0.000 0.487 128 L N 3.304 124.511 121.223 -0.027 0.000 2.685 128 L HA 0.213 4.553 4.340 -0.000 0.000 0.233 128 L C 0.813 177.660 176.870 -0.039 0.000 1.173 128 L CA 0.107 54.927 54.840 -0.033 0.000 0.961 128 L CB -0.993 41.038 42.059 -0.047 0.000 1.217 128 L HN 0.570 nan 8.230 nan 0.000 0.478 129 E N -0.221 119.959 120.200 -0.033 0.000 2.365 129 E HA -0.251 4.099 4.350 -0.000 0.000 0.237 129 E C -0.119 176.449 176.600 -0.054 0.000 1.238 129 E CA 0.257 56.638 56.400 -0.032 0.000 0.718 129 E CB -1.402 28.288 29.700 -0.017 0.000 1.218 129 E HN 0.433 nan 8.360 nan 0.000 0.387 130 L N 0.223 121.395 121.223 -0.085 0.000 2.379 130 L HA 0.424 4.763 4.340 -0.000 0.000 0.269 130 L C -1.749 175.003 176.870 -0.196 0.000 1.084 130 L CA -2.171 52.581 54.840 -0.146 0.000 0.802 130 L CB 0.283 42.241 42.059 -0.169 0.000 1.175 130 L HN -0.173 nan 8.230 nan 0.000 0.448 131 P HA 0.044 nan 4.420 nan 0.000 0.271 131 P C 0.483 177.489 177.300 -0.491 0.000 1.216 131 P CA -0.050 62.807 63.100 -0.405 0.000 0.771 131 P CB 1.088 32.394 31.700 -0.656 0.000 0.864 132 S N 3.088 118.660 115.700 -0.213 0.000 2.374 132 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 132 S C 1.483 176.029 174.600 -0.090 0.000 1.037 132 S CA 1.317 59.458 58.200 -0.100 0.000 1.024 132 S CB -0.668 62.545 63.200 0.022 0.000 0.861 132 S HN 0.687 nan 8.310 nan 0.000 0.456 133 W N 0.599 121.916 121.300 0.029 0.000 2.421 133 W HA -0.002 4.658 4.660 -0.000 0.000 0.270 133 W C 1.562 178.100 176.519 0.031 0.000 1.233 133 W CA 0.380 57.740 57.345 0.024 0.000 1.226 133 W CB -0.863 28.606 29.460 0.014 0.000 1.121 133 W HN 0.389 nan 8.180 nan 0.000 0.579 134 L N 2.566 123.348 121.223 -0.736 0.000 2.298 134 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 134 L C 2.734 179.489 176.870 -0.192 0.000 1.084 134 L CA 2.677 57.159 54.840 -0.597 0.000 0.816 134 L CB -0.772 40.617 42.059 -1.116 0.000 0.967 134 L HN 0.006 nan 8.230 nan 0.000 0.460 135 T N -4.314 110.141 114.554 -0.164 0.000 2.894 135 T HA 0.006 4.355 4.350 -0.000 0.000 0.258 135 T C 1.019 175.808 174.700 0.148 0.000 1.043 135 T CA 0.616 62.725 62.100 0.016 0.000 1.141 135 T CB -1.073 67.766 68.868 -0.047 0.000 0.873 135 T HN 0.249 nan 8.240 nan 0.000 0.449 136 T N 2.262 116.863 114.554 0.078 0.000 2.905 136 T HA 0.477 4.827 4.350 -0.000 0.000 0.299 136 T C 0.563 175.326 174.700 0.104 0.000 1.024 136 T CA 0.687 62.851 62.100 0.106 0.000 1.151 136 T CB -0.042 68.873 68.868 0.077 0.000 0.987 136 T HN 0.944 nan 8.240 nan 0.000 0.535 137 G N 3.084 111.954 108.800 0.116 0.000 2.359 137 G HA2 0.182 4.142 3.960 -0.000 0.000 0.293 137 G HA3 0.182 4.142 3.960 -0.000 0.000 0.293 137 G C -1.867 173.021 174.900 -0.022 0.000 1.300 137 G CA -1.071 44.007 45.100 -0.037 0.000 0.888 137 G HN 0.582 nan 8.290 nan 0.000 0.541 138 N N -0.133 118.454 118.700 -0.188 0.000 2.399 138 N HA 0.693 5.433 4.740 -0.000 0.000 0.295 138 N C -1.358 174.096 175.510 -0.093 0.000 1.048 138 N CA -0.066 52.980 53.050 -0.007 0.000 0.886 138 N CB 1.613 40.112 38.487 0.019 0.000 1.185 138 N HN 0.444 nan 8.380 nan 0.000 0.487 139 Y N 0.091 120.569 120.300 0.296 0.000 2.602 139 Y HA 0.544 5.094 4.550 -0.000 0.000 0.342 139 Y C 0.361 176.409 175.900 0.246 0.000 1.029 139 Y CA -1.082 57.218 58.100 0.334 0.000 1.080 139 Y CB 1.940 40.505 38.460 0.174 0.000 1.284 139 Y HN 0.393 nan 8.280 nan 0.000 0.485 140 R N 1.489 122.150 120.500 0.268 0.000 2.668 140 R HA 0.836 5.176 4.340 -0.000 0.000 0.272 140 R C -2.298 173.994 176.300 -0.014 0.000 1.019 140 R CA -0.761 55.316 56.100 -0.040 0.000 0.894 140 R CB 2.331 32.328 30.300 -0.505 0.000 1.228 140 R HN 0.827 nan 8.270 nan 0.000 0.460 141 I N 0.863 121.413 120.570 -0.033 0.000 2.686 141 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 141 I C -1.365 174.721 176.117 -0.052 0.000 1.114 141 I CA -0.774 60.513 61.300 -0.022 0.000 1.038 141 I CB 2.550 40.558 38.000 0.014 0.000 1.238 141 I HN 0.909 nan 8.210 nan 0.000 0.420 142 E N 5.057 125.225 120.200 -0.054 0.000 2.191 142 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 142 E C -1.718 174.853 176.600 -0.048 0.000 0.881 142 E CA -0.440 55.925 56.400 -0.058 0.000 0.757 142 E CB 1.806 31.463 29.700 -0.073 0.000 1.147 142 E HN 0.480 nan 8.360 nan 0.000 0.414 143 S N 3.743 119.414 115.700 -0.049 0.000 2.498 143 S HA 0.472 4.942 4.470 -0.000 0.000 0.317 143 S C -1.130 173.430 174.600 -0.067 0.000 1.090 143 S CA -0.568 57.595 58.200 -0.061 0.000 1.089 143 S CB 1.110 64.265 63.200 -0.076 0.000 0.997 143 S HN 0.329 nan 8.310 nan 0.000 0.470 144 V N 5.843 125.715 119.914 -0.070 0.000 2.495 144 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 144 V C -0.511 175.535 176.094 -0.080 0.000 1.031 144 V CA -0.807 61.454 62.300 -0.065 0.000 0.871 144 V CB 1.468 33.260 31.823 -0.051 0.000 0.988 144 V HN 0.812 nan 8.190 nan 0.000 0.432 145 L N 5.471 126.646 121.223 -0.080 0.000 2.322 145 L HA 0.882 5.222 4.340 -0.000 0.000 0.281 145 L C 0.056 176.898 176.870 -0.046 0.000 1.014 145 L CA 0.587 55.374 54.840 -0.087 0.000 0.815 145 L CB 1.783 43.775 42.059 -0.113 0.000 1.247 145 L HN 0.889 nan 8.230 nan 0.000 0.421 146 S N 2.198 117.881 115.700 -0.028 0.000 2.638 146 S HA 0.830 5.300 4.470 -0.000 0.000 0.274 146 S C -0.941 173.667 174.600 0.013 0.000 1.157 146 S CA -0.752 57.443 58.200 -0.008 0.000 0.826 146 S CB 1.649 64.842 63.200 -0.012 0.000 1.139 146 S HN 0.669 nan 8.310 nan 0.000 0.474 147 S N 0.257 115.968 115.700 0.020 0.000 2.677 147 S HA 0.605 5.075 4.470 -0.000 0.000 0.283 147 S C -0.271 174.345 174.600 0.027 0.000 1.159 147 S CA -0.099 58.121 58.200 0.034 0.000 1.001 147 S CB 0.716 63.943 63.200 0.045 0.000 1.032 147 S HN 1.613 nan 8.310 nan 0.000 0.487 148 S N 2.916 118.632 115.700 0.028 0.000 3.521 148 S HA -0.196 4.274 4.470 -0.000 0.000 0.362 148 S C 1.228 175.837 174.600 0.015 0.000 1.044 148 S CA 1.498 59.712 58.200 0.023 0.000 1.091 148 S CB -1.684 61.532 63.200 0.027 0.000 0.908 148 S HN 2.134 nan 8.310 nan 0.000 0.473 149 G N 0.246 109.051 108.800 0.009 0.000 2.225 149 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 149 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 149 G C -0.108 174.794 174.900 0.003 0.000 0.988 149 G CA 0.650 45.753 45.100 0.004 0.000 0.625 149 G HN 0.853 nan 8.290 nan 0.000 0.527 150 K N 1.176 121.580 120.400 0.007 0.000 2.248 150 K HA 0.472 4.791 4.320 -0.000 0.000 0.281 150 K C 0.636 177.238 176.600 0.003 0.000 1.054 150 K CA -0.843 55.448 56.287 0.007 0.000 0.903 150 K CB 0.437 32.944 32.500 0.012 0.000 1.077 150 K HN 0.222 nan 8.250 nan 0.000 0.474 151 R N 5.210 125.710 120.500 -0.001 0.000 2.449 151 R HA 0.050 4.390 4.340 -0.000 0.000 0.296 151 R C 0.417 176.715 176.300 -0.003 0.000 1.047 151 R CA 0.141 56.237 56.100 -0.007 0.000 1.018 151 R CB 0.408 30.702 30.300 -0.010 0.000 0.962 151 R HN 0.802 nan 8.270 nan 0.000 0.428 152 L N 2.816 124.034 121.223 -0.007 0.000 2.388 152 L HA 0.339 4.679 4.340 -0.000 0.000 0.209 152 L C 1.120 177.983 176.870 -0.011 0.000 1.061 152 L CA 0.438 55.276 54.840 -0.003 0.000 0.834 152 L CB 0.422 42.480 42.059 -0.001 0.000 1.029 152 L HN 0.775 nan 8.230 nan 0.000 0.473 153 G N -1.469 107.316 108.800 -0.025 0.000 2.673 153 G HA2 0.469 4.429 3.960 -0.000 0.000 0.292 153 G HA3 0.469 4.429 3.960 -0.000 0.000 0.292 153 G C -2.273 172.607 174.900 -0.033 0.000 1.450 153 G CA -0.331 44.752 45.100 -0.027 0.000 0.837 153 G HN -0.098 nan 8.290 nan 0.000 0.505 154 c N 1.450 120.038 118.600 -0.021 0.000 2.871 154 c HA 0.777 5.347 4.570 -0.000 0.000 0.378 154 c C -0.797 173.292 174.090 -0.002 0.000 1.052 154 c CA -0.700 55.615 56.329 -0.023 0.000 1.250 154 c CB -0.340 42.156 42.510 -0.024 0.000 1.689 154 c HN 0.986 nan 8.230 nan 0.000 0.506 155 I N 2.375 122.942 120.570 -0.005 0.000 2.865 155 I HA 0.711 4.881 4.170 -0.000 0.000 0.302 155 I C -1.169 174.956 176.117 0.013 0.000 1.140 155 I CA -0.706 60.617 61.300 0.038 0.000 1.021 155 I CB 2.097 40.130 38.000 0.054 0.000 1.233 155 I HN 0.510 nan 8.210 nan 0.000 0.427 156 K N 5.296 125.714 120.400 0.030 0.000 2.324 156 K HA 0.741 5.061 4.320 -0.000 0.000 0.253 156 K C -1.388 175.217 176.600 0.009 0.000 0.932 156 K CA -0.606 55.669 56.287 -0.020 0.000 0.799 156 K CB 2.820 35.276 32.500 -0.073 0.000 1.154 156 K HN 0.564 nan 8.250 nan 0.000 0.425 157 I N 1.641 122.200 120.570 -0.019 0.000 2.647 157 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 157 I C -0.888 175.197 176.117 -0.053 0.000 1.078 157 I CA -0.935 60.352 61.300 -0.022 0.000 1.048 157 I CB 2.209 40.247 38.000 0.064 0.000 1.239 157 I HN 0.625 nan 8.210 nan 0.000 0.421 158 A N 4.487 127.242 122.820 -0.108 0.000 2.355 158 A HA 0.988 5.308 4.320 -0.000 0.000 0.317 158 A C -0.876 176.760 177.584 0.087 0.000 1.094 158 A CA -0.418 51.609 52.037 -0.016 0.000 0.764 158 A CB 1.614 20.584 19.000 -0.050 0.000 1.230 158 A HN 0.891 nan 8.150 nan 0.000 0.448 159 A N 1.037 123.995 122.820 0.231 0.000 2.606 159 A HA 0.825 5.145 4.320 -0.000 0.000 0.293 159 A C -0.538 177.236 177.584 0.315 0.000 1.082 159 A CA -0.415 51.814 52.037 0.320 0.000 0.685 159 A CB 1.247 20.459 19.000 0.353 0.000 1.284 159 A HN 1.099 nan 8.150 nan 0.000 0.408 160 S N 0.390 116.252 115.700 0.269 0.000 2.482 160 S HA 0.736 5.206 4.470 -0.000 0.000 0.303 160 S C -0.701 174.024 174.600 0.208 0.000 1.091 160 S CA -0.466 57.886 58.200 0.253 0.000 1.057 160 S CB 1.023 64.329 63.200 0.178 0.000 1.031 160 S HN 0.551 nan 8.310 nan 0.000 0.485 161 L N 2.419 123.786 121.223 0.241 0.000 2.334 161 L HA 0.630 4.969 4.340 -0.000 0.000 0.273 161 L C -0.135 176.811 176.870 0.125 0.000 1.013 161 L CA -0.706 54.225 54.840 0.152 0.000 0.816 161 L CB 1.622 43.761 42.059 0.133 0.000 1.278 161 L HN 0.484 nan 8.230 nan 0.000 0.431 162 K N 1.300 121.747 120.400 0.079 0.000 2.545 162 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 162 K C -0.342 176.284 176.600 0.043 0.000 0.948 162 K CA -0.395 55.929 56.287 0.063 0.000 0.827 162 K CB 1.787 34.320 32.500 0.054 0.000 1.128 162 K HN 0.760 nan 8.250 nan 0.000 0.429 163 G N 3.043 111.866 108.800 0.038 0.000 2.525 163 G HA2 0.594 4.554 3.960 -0.000 0.000 0.287 163 G HA3 0.594 4.554 3.960 -0.000 0.000 0.287 163 G C -0.250 174.666 174.900 0.026 0.000 1.350 163 G CA -0.333 44.778 45.100 0.019 0.000 1.039 163 G HN 0.736 nan 8.290 nan 0.000 0.513 164 I N 0.000 120.582 120.570 0.019 0.000 2.984 164 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 164 I CA 0.000 61.317 61.300 0.028 0.000 1.566 164 I CB 0.000 38.026 38.000 0.043 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494