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 2c21_1_E DATA FIRST_RESID 3 DATA SEQUENCE SRRMLHTMIR VGDLDRSIKF YTERLGMKVL RKWDVPEDKY TLVFLGYGPE DATA SEQUENCE MSSTVLELTY NYGVTSYKHD EAYGHIAIGV EDVKELVADM RKHDVPIDYE DATA SEQUENCE DESGFMAFVV DPDGYYIELL NEKTMMEKAE ADMKEQGTA 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 0.000 174.602 174.600 0.004 0.000 1.055 3 S CA 0.000 58.203 58.200 0.004 0.000 1.107 3 S CB 0.000 63.203 63.200 0.005 0.000 0.593 4 R N 1.356 121.859 120.500 0.004 0.000 2.837 4 R HA 0.749 5.090 4.340 0.002 0.000 0.271 4 R C -0.776 175.527 176.300 0.004 0.000 0.993 4 R CA -1.027 55.075 56.100 0.003 0.000 0.931 4 R CB 2.183 32.483 30.300 0.001 0.000 1.206 4 R HN 0.688 nan 8.270 nan 0.000 0.474 5 R N 1.431 121.933 120.500 0.003 0.000 2.626 5 R HA 0.301 4.642 4.340 0.002 0.000 0.274 5 R C -1.306 174.993 176.300 -0.001 0.000 1.031 5 R CA -0.673 55.431 56.100 0.006 0.000 0.898 5 R CB 1.996 32.303 30.300 0.011 0.000 1.222 5 R HN 0.594 nan 8.270 nan 0.000 0.455 6 M N 5.921 125.523 119.600 0.003 0.000 2.184 6 M HA 0.161 4.642 4.480 0.002 0.000 0.351 6 M C -0.464 175.838 176.300 0.004 0.000 1.395 6 M CA 0.183 55.479 55.300 -0.006 0.000 1.117 6 M CB 0.665 33.270 32.600 0.007 0.000 1.708 6 M HN 0.757 nan 8.290 nan 0.000 0.468 7 L N 4.531 125.737 121.223 -0.028 0.000 2.269 7 L HA 0.219 4.560 4.340 0.002 0.000 0.200 7 L C 0.842 177.787 176.870 0.125 0.000 1.069 7 L CA 0.105 54.963 54.840 0.031 0.000 0.804 7 L CB -0.132 41.942 42.059 0.025 0.000 0.987 7 L HN 0.744 nan 8.230 nan 0.000 0.468 8 H N -2.810 116.303 119.070 0.072 0.000 2.967 8 H HA 0.370 4.928 4.556 0.003 0.000 0.318 8 H C -1.501 173.847 175.328 0.033 0.000 1.375 8 H CA -0.783 55.309 56.048 0.074 0.000 1.132 8 H CB 1.437 31.292 29.762 0.155 0.000 1.848 8 H HN -0.285 nan 8.280 nan 0.000 0.524 9 T N 2.528 117.188 114.554 0.176 0.000 2.829 9 T HA 0.335 4.686 4.350 0.002 0.000 0.280 9 T C -0.045 174.684 174.700 0.050 0.000 0.999 9 T CA -0.758 61.384 62.100 0.070 0.000 0.983 9 T CB 1.276 70.167 68.868 0.038 0.000 0.968 9 T HN 0.450 nan 8.240 nan 0.000 0.446 10 M N 5.184 124.774 119.600 -0.017 0.000 2.364 10 M HA 0.622 5.103 4.480 0.002 0.000 0.334 10 M C -1.297 174.837 176.300 -0.276 0.000 1.107 10 M CA -1.166 54.055 55.300 -0.131 0.000 0.988 10 M CB 0.741 33.293 32.600 -0.079 0.000 1.673 10 M HN 0.769 nan 8.290 nan 0.000 0.441 11 I N 1.754 122.108 120.570 -0.360 0.000 2.689 11 I HA 0.600 4.771 4.170 0.002 0.000 0.299 11 I C -0.841 175.064 176.117 -0.353 0.000 1.059 11 I CA -1.067 59.944 61.300 -0.482 0.000 1.055 11 I CB 2.160 39.621 38.000 -0.898 0.000 1.243 11 I HN 0.649 nan 8.210 nan 0.000 0.425 12 R N 3.526 123.821 120.500 -0.340 0.000 2.349 12 R HA 0.690 5.031 4.340 0.002 0.000 0.299 12 R C -0.719 175.382 176.300 -0.331 0.000 1.027 12 R CA -0.732 55.105 56.100 -0.439 0.000 0.958 12 R CB 1.964 31.752 30.300 -0.852 0.000 1.047 12 R HN 0.673 nan 8.270 nan 0.000 0.468 13 V N -0.799 119.102 119.914 -0.022 0.000 2.735 13 V HA 0.590 4.711 4.120 0.002 0.000 0.310 13 V C 0.651 177.048 176.094 0.505 0.000 1.061 13 V CA -0.596 61.858 62.300 0.256 0.000 0.913 13 V CB 1.818 33.764 31.823 0.205 0.000 1.005 13 V HN 0.839 nan 8.190 nan 0.000 0.428 14 G N 1.510 110.597 108.800 0.479 0.000 2.408 14 G HA2 0.031 3.992 3.960 0.002 0.000 0.215 14 G HA3 0.031 3.992 3.960 0.002 0.000 0.215 14 G C 0.254 175.339 174.900 0.307 0.000 1.156 14 G CA 1.055 46.401 45.100 0.410 0.000 0.793 14 G HN 0.867 nan 8.290 nan 0.000 0.535 15 D N -0.366 120.131 120.400 0.160 0.000 2.469 15 D HA 0.240 4.880 4.640 0.002 0.000 0.251 15 D C 0.979 177.273 176.300 -0.010 0.000 1.173 15 D CA -0.738 53.262 54.000 -0.001 0.000 0.882 15 D CB 1.634 42.443 40.800 0.015 0.000 1.129 15 D HN -0.103 nan 8.370 nan 0.000 0.549 16 L N 3.770 124.914 121.223 -0.132 0.000 2.017 16 L HA -0.050 4.291 4.340 0.002 0.000 0.208 16 L C 1.340 178.208 176.870 -0.005 0.000 1.073 16 L CA 1.892 56.703 54.840 -0.048 0.000 0.745 16 L CB -0.215 41.772 42.059 -0.120 0.000 0.894 16 L HN 0.386 nan 8.230 nan 0.000 0.432 17 D N -1.016 119.360 120.400 -0.039 0.000 2.144 17 D HA -0.185 4.456 4.640 0.002 0.000 0.200 17 D C 2.255 178.577 176.300 0.036 0.000 0.978 17 D CA 0.972 54.971 54.000 -0.002 0.000 0.833 17 D CB -0.152 40.633 40.800 -0.025 0.000 0.961 17 D HN 0.332 nan 8.370 nan 0.000 0.470 18 R N 0.600 121.121 120.500 0.034 0.000 2.081 18 R HA -0.110 4.231 4.340 0.002 0.000 0.235 18 R C 2.189 178.557 176.300 0.113 0.000 1.131 18 R CA 1.546 57.683 56.100 0.061 0.000 0.960 18 R CB -0.234 30.093 30.300 0.045 0.000 0.856 18 R HN -0.002 nan 8.270 nan 0.000 0.436 19 S N 0.187 115.969 115.700 0.137 0.000 2.368 19 S HA -0.057 4.414 4.470 0.002 0.000 0.224 19 S C 1.951 176.750 174.600 0.332 0.000 1.029 19 S CA 1.100 59.446 58.200 0.243 0.000 0.988 19 S CB -0.166 63.184 63.200 0.249 0.000 0.838 19 S HN 0.381 nan 8.310 nan 0.000 0.462 20 I N 1.414 122.107 120.570 0.205 0.000 2.208 20 I HA -0.201 3.970 4.170 0.002 0.000 0.245 20 I C 2.664 178.872 176.117 0.151 0.000 1.097 20 I CA 1.451 62.854 61.300 0.172 0.000 1.363 20 I CB -0.333 37.719 38.000 0.088 0.000 1.051 20 I HN 0.322 nan 8.210 nan 0.000 0.413 21 K N 0.676 121.146 120.400 0.117 0.000 2.063 21 K HA -0.255 4.066 4.320 0.002 0.000 0.208 21 K C 2.255 178.896 176.600 0.068 0.000 1.048 21 K CA 1.805 58.138 56.287 0.076 0.000 0.928 21 K CB -0.222 32.319 32.500 0.068 0.000 0.713 21 K HN 0.163 nan 8.250 nan 0.000 0.442 22 F N 0.557 120.480 119.950 -0.045 0.000 2.051 22 F HA -0.232 4.296 4.527 0.001 0.000 0.296 22 F C 1.780 177.460 175.800 -0.199 0.000 1.122 22 F CA 1.595 59.496 58.000 -0.165 0.000 1.201 22 F CB -0.510 38.318 39.000 -0.287 0.000 0.978 22 F HN 0.029 nan 8.300 nan 0.000 0.472 23 Y N 0.665 120.995 120.300 0.051 0.000 2.293 23 Y HA -0.174 4.377 4.550 0.002 0.000 0.291 23 Y C 2.842 178.660 175.900 -0.137 0.000 1.137 23 Y CA 1.828 59.888 58.100 -0.067 0.000 1.202 23 Y CB -1.182 37.304 38.460 0.043 0.000 0.990 23 Y HN 0.260 nan 8.280 nan 0.000 0.537 24 T N -2.614 111.961 114.554 0.036 0.000 2.781 24 T HA -0.090 4.261 4.350 0.002 0.000 0.252 24 T C 1.628 176.286 174.700 -0.071 0.000 1.039 24 T CA 1.318 63.413 62.100 -0.009 0.000 1.147 24 T CB -0.433 68.443 68.868 0.012 0.000 0.865 24 T HN 0.319 nan 8.240 nan 0.000 0.423 25 E N 0.679 120.817 120.200 -0.104 0.000 2.107 25 E HA 0.007 4.358 4.350 0.002 0.000 0.191 25 E C 2.696 179.153 176.600 -0.238 0.000 0.982 25 E CA 0.525 56.840 56.400 -0.142 0.000 0.809 25 E CB 0.058 29.686 29.700 -0.120 0.000 0.756 25 E HN 0.312 nan 8.360 nan 0.000 0.459 26 R N 0.061 120.343 120.500 -0.365 0.000 2.112 26 R HA 0.127 4.468 4.340 0.002 0.000 0.216 26 R C 2.092 178.159 176.300 -0.389 0.000 1.080 26 R CA 0.531 56.351 56.100 -0.467 0.000 0.996 26 R CB 0.045 29.895 30.300 -0.751 0.000 0.902 26 R HN 0.203 nan 8.270 nan 0.000 0.449 27 L N -0.805 120.200 121.223 -0.364 0.000 2.638 27 L HA 0.241 4.582 4.340 0.002 0.000 0.232 27 L C 0.785 177.707 176.870 0.087 0.000 1.099 27 L CA 0.456 55.218 54.840 -0.130 0.000 0.883 27 L CB 0.436 42.440 42.059 -0.091 0.000 1.136 27 L HN 0.396 nan 8.230 nan 0.000 0.492 28 G N 0.593 109.413 108.800 0.033 0.000 2.136 28 G HA2 -0.288 3.673 3.960 0.002 0.000 0.242 28 G HA3 -0.288 3.673 3.960 0.002 0.000 0.242 28 G C 0.294 175.310 174.900 0.193 0.000 0.989 28 G CA 0.081 45.250 45.100 0.116 0.000 0.682 28 G HN 0.193 nan 8.290 nan 0.000 0.522 29 M N -0.074 119.542 119.600 0.027 0.000 2.202 29 M HA 0.427 4.908 4.480 0.002 0.000 0.316 29 M C 0.909 177.183 176.300 -0.044 0.000 1.138 29 M CA 0.202 55.398 55.300 -0.174 0.000 1.151 29 M CB 0.669 33.078 32.600 -0.318 0.000 1.422 29 M HN 0.371 nan 8.290 nan 0.000 0.471 30 K N -0.187 120.182 120.400 -0.050 0.000 2.259 30 K HA 0.626 4.947 4.320 0.002 0.000 0.249 30 K C -1.304 175.289 176.600 -0.011 0.000 0.942 30 K CA -1.007 55.275 56.287 -0.009 0.000 0.816 30 K CB 1.414 33.921 32.500 0.011 0.000 1.155 30 K HN 0.373 nan 8.250 nan 0.000 0.428 31 V N 4.373 124.292 119.914 0.009 0.000 2.479 31 V HA 0.005 4.126 4.120 0.002 0.000 0.281 31 V C 1.172 177.284 176.094 0.030 0.000 1.031 31 V CA -0.068 62.246 62.300 0.024 0.000 1.038 31 V CB 0.294 32.136 31.823 0.031 0.000 0.981 31 V HN 0.752 nan 8.190 nan 0.000 0.478 32 L N 4.975 126.228 121.223 0.051 0.000 2.189 32 L HA 0.312 4.653 4.340 0.002 0.000 0.199 32 L C 1.014 177.907 176.870 0.039 0.000 1.074 32 L CA 0.710 55.574 54.840 0.040 0.000 0.783 32 L CB -0.034 42.053 42.059 0.046 0.000 0.955 32 L HN 0.772 nan 8.230 nan 0.000 0.460 33 R N -0.668 119.892 120.500 0.100 0.000 2.728 33 R HA 0.511 4.852 4.340 0.002 0.000 0.274 33 R C -1.674 174.748 176.300 0.202 0.000 1.032 33 R CA -0.942 55.214 56.100 0.094 0.000 0.866 33 R CB 1.588 31.895 30.300 0.013 0.000 1.263 33 R HN -0.203 nan 8.270 nan 0.000 0.475 34 K N 0.353 120.848 120.400 0.160 0.000 2.340 34 K HA 0.497 4.817 4.320 0.002 0.000 0.244 34 K C -1.640 175.125 176.600 0.274 0.000 0.973 34 K CA -0.829 55.586 56.287 0.212 0.000 0.828 34 K CB 1.993 34.572 32.500 0.131 0.000 1.226 34 K HN 0.543 nan 8.250 nan 0.000 0.437 35 W N 2.891 124.248 121.300 0.096 0.000 2.680 35 W HA 0.206 4.867 4.660 0.001 0.000 0.305 35 W C -1.654 174.864 176.519 -0.003 0.000 1.033 35 W CA -1.009 56.378 57.345 0.071 0.000 1.242 35 W CB 0.754 30.306 29.460 0.154 0.000 1.138 35 W HN 0.557 nan 8.180 nan 0.000 0.358 36 D N 2.895 123.475 120.400 0.299 0.000 2.198 36 D HA 0.547 5.188 4.640 0.002 0.000 0.245 36 D C -0.794 175.504 176.300 -0.004 0.000 1.079 36 D CA -0.049 54.019 54.000 0.113 0.000 0.854 36 D CB 1.719 42.602 40.800 0.139 0.000 1.148 36 D HN -0.015 nan 8.370 nan 0.000 0.456 37 V N 6.092 125.824 119.914 -0.304 0.000 2.320 37 V HA 0.257 4.378 4.120 0.002 0.000 0.268 37 V C -1.790 174.106 176.094 -0.329 0.000 1.021 37 V CA -1.215 60.855 62.300 -0.383 0.000 0.813 37 V CB 1.184 32.538 31.823 -0.781 0.000 1.054 37 V HN 0.499 nan 8.190 nan 0.000 0.444 38 P HA -0.134 nan 4.420 nan 0.000 0.219 38 P C 1.538 178.778 177.300 -0.100 0.000 1.150 38 P CA 1.108 64.205 63.100 -0.005 0.000 0.814 38 P CB 0.363 32.157 31.700 0.156 0.000 0.787 39 E N -0.184 119.972 120.200 -0.073 0.000 2.204 39 E HA -0.177 4.174 4.350 0.002 0.000 0.195 39 E C 0.627 177.180 176.600 -0.079 0.000 0.990 39 E CA 1.227 57.596 56.400 -0.051 0.000 0.821 39 E CB -0.776 28.913 29.700 -0.019 0.000 0.750 39 E HN 0.176 nan 8.360 nan 0.000 0.477 40 D N 0.156 120.484 120.400 -0.120 0.000 2.395 40 D HA 0.070 4.711 4.640 0.002 0.000 0.213 40 D C -0.297 175.934 176.300 -0.114 0.000 1.110 40 D CA -0.003 53.974 54.000 -0.038 0.000 0.835 40 D CB 0.577 41.476 40.800 0.166 0.000 0.965 40 D HN -0.045 nan 8.370 nan 0.000 0.505 41 K N 0.168 120.279 120.400 -0.483 0.000 3.125 41 K HA -0.216 4.105 4.320 0.002 0.000 0.268 41 K C -0.611 175.432 176.600 -0.928 0.000 1.078 41 K CA 0.531 56.194 56.287 -1.041 0.000 0.775 41 K CB -2.878 29.363 32.500 -0.431 0.000 1.253 41 K HN 0.554 nan 8.250 nan 0.000 0.486 42 Y N -3.866 115.934 120.300 -0.833 0.000 2.638 42 Y HA 0.720 5.271 4.550 0.002 0.000 0.335 42 Y C -0.529 175.407 175.900 0.061 0.000 1.155 42 Y CA -1.112 56.828 58.100 -0.265 0.000 1.046 42 Y CB 1.509 39.845 38.460 -0.207 0.000 1.303 42 Y HN -0.060 nan 8.280 nan 0.000 0.460 43 T N 3.674 118.396 114.554 0.281 0.000 2.881 43 T HA 0.594 4.945 4.350 0.002 0.000 0.290 43 T C -0.893 173.937 174.700 0.217 0.000 1.000 43 T CA -0.676 61.550 62.100 0.210 0.000 0.978 43 T CB 1.204 70.271 68.868 0.332 0.000 0.997 43 T HN 0.650 nan 8.240 nan 0.000 0.443 44 L N 2.491 123.802 121.223 0.147 0.000 2.331 44 L HA 0.879 5.220 4.340 0.002 0.000 0.275 44 L C -0.698 176.190 176.870 0.030 0.000 1.022 44 L CA -1.183 53.680 54.840 0.039 0.000 0.812 44 L CB 1.661 43.727 42.059 0.012 0.000 1.257 44 L HN 0.318 nan 8.230 nan 0.000 0.435 45 V N 1.811 121.630 119.914 -0.159 0.000 2.686 45 V HA 0.435 4.556 4.120 0.002 0.000 0.306 45 V C -0.885 175.029 176.094 -0.300 0.000 1.065 45 V CA -0.508 61.743 62.300 -0.082 0.000 0.894 45 V CB 1.911 33.725 31.823 -0.015 0.000 1.004 45 V HN 0.372 nan 8.190 nan 0.000 0.424 46 F N 4.973 124.905 119.950 -0.030 0.000 2.436 46 F HA 0.817 5.344 4.527 0.001 0.000 0.340 46 F C -0.205 175.546 175.800 -0.081 0.000 1.113 46 F CA -0.639 57.312 58.000 -0.082 0.000 1.022 46 F CB 1.567 40.525 39.000 -0.071 0.000 1.128 46 F HN 0.202 nan 8.300 nan 0.000 0.466 47 L N 2.158 123.391 121.223 0.017 0.000 2.388 47 L HA 0.986 5.327 4.340 0.002 0.000 0.264 47 L C 0.096 176.899 176.870 -0.112 0.000 0.998 47 L CA -0.339 54.466 54.840 -0.057 0.000 0.817 47 L CB 2.165 44.150 42.059 -0.125 0.000 1.338 47 L HN 0.778 nan 8.230 nan 0.000 0.414 48 G N -0.508 108.197 108.800 -0.159 0.000 2.490 48 G HA2 0.316 4.277 3.960 0.002 0.000 0.308 48 G HA3 0.316 4.277 3.960 0.002 0.000 0.308 48 G C -1.119 173.601 174.900 -0.301 0.000 1.286 48 G CA -0.332 44.610 45.100 -0.264 0.000 0.825 48 G HN 0.258 nan 8.290 nan 0.000 0.479 49 Y N 0.275 120.596 120.300 0.036 0.000 2.462 49 Y HA 0.490 5.040 4.550 0.001 0.000 0.261 49 Y C 1.530 177.443 175.900 0.022 0.000 1.146 49 Y CA 0.186 58.302 58.100 0.027 0.000 1.283 49 Y CB 0.942 39.417 38.460 0.025 0.000 1.090 49 Y HN 0.805 nan 8.280 nan 0.000 0.526 50 G N -0.626 108.250 108.800 0.126 0.000 2.608 50 G HA2 0.441 4.402 3.960 0.002 0.000 0.291 50 G HA3 0.441 4.402 3.960 0.002 0.000 0.291 50 G C -3.177 171.750 174.900 0.045 0.000 1.425 50 G CA -1.461 43.686 45.100 0.079 0.000 0.787 50 G HN -0.345 nan 8.290 nan 0.000 0.484 51 P HA 0.246 nan 4.420 nan 0.000 0.277 51 P C 0.306 177.609 177.300 0.006 0.000 1.240 51 P CA -0.073 63.031 63.100 0.006 0.000 0.798 51 P CB 2.002 33.699 31.700 -0.005 0.000 0.979 52 E N 0.718 120.909 120.200 -0.015 0.000 2.171 52 E HA -0.213 4.138 4.350 0.002 0.000 0.197 52 E C 1.699 178.297 176.600 -0.003 0.000 0.997 52 E CA 1.668 58.062 56.400 -0.010 0.000 0.810 52 E CB -0.550 29.106 29.700 -0.073 0.000 0.738 52 E HN 0.389 nan 8.360 nan 0.000 0.467 53 M N -0.147 119.444 119.600 -0.015 0.000 2.149 53 M HA -0.146 4.335 4.480 0.002 0.000 0.261 53 M C 2.097 178.401 176.300 0.006 0.000 1.064 53 M CA 1.647 56.942 55.300 -0.008 0.000 1.102 53 M CB -0.014 32.577 32.600 -0.015 0.000 1.369 53 M HN 0.060 nan 8.290 nan 0.000 0.408 54 S N -3.123 112.585 115.700 0.014 0.000 2.603 54 S HA 0.380 4.851 4.470 0.002 0.000 0.232 54 S C 0.500 175.122 174.600 0.036 0.000 1.016 54 S CA -0.585 57.629 58.200 0.022 0.000 0.976 54 S CB 0.342 63.554 63.200 0.021 0.000 0.921 54 S HN 0.169 nan 8.310 nan 0.000 0.516 55 S N 0.992 116.719 115.700 0.044 0.000 2.627 55 S HA 0.657 5.128 4.470 0.002 0.000 0.283 55 S C -0.896 173.747 174.600 0.071 0.000 1.127 55 S CA -0.683 57.555 58.200 0.064 0.000 0.863 55 S CB 1.787 65.036 63.200 0.081 0.000 1.121 55 S HN 0.284 nan 8.310 nan 0.000 0.479 56 T N 1.999 116.603 114.554 0.084 0.000 2.767 56 T HA 0.611 4.962 4.350 0.002 0.000 0.288 56 T C 0.180 174.944 174.700 0.107 0.000 0.963 56 T CA -0.530 61.627 62.100 0.096 0.000 1.019 56 T CB 0.750 69.667 68.868 0.083 0.000 0.923 56 T HN 0.587 nan 8.240 nan 0.000 0.468 57 V N 1.608 121.602 119.914 0.133 0.000 3.182 57 V HA 0.859 4.980 4.120 0.002 0.000 0.311 57 V C -0.965 175.182 176.094 0.090 0.000 1.221 57 V CA -1.316 61.042 62.300 0.097 0.000 1.060 57 V CB 1.687 33.580 31.823 0.117 0.000 1.164 57 V HN 0.622 nan 8.190 nan 0.000 0.466 58 L N 1.398 122.607 121.223 -0.022 0.000 2.307 58 L HA 0.630 4.971 4.340 0.002 0.000 0.284 58 L C -0.201 176.545 176.870 -0.206 0.000 1.023 58 L CA -0.034 54.728 54.840 -0.130 0.000 0.810 58 L CB 1.200 43.072 42.059 -0.312 0.000 1.231 58 L HN 1.007 nan 8.230 nan 0.000 0.423 59 E N 5.185 125.209 120.200 -0.293 0.000 2.151 59 E HA 0.444 4.795 4.350 0.002 0.000 0.275 59 E C -1.600 174.726 176.600 -0.456 0.000 0.936 59 E CA -0.619 55.418 56.400 -0.606 0.000 0.777 59 E CB 1.028 30.242 29.700 -0.809 0.000 1.108 59 E HN 0.665 nan 8.360 nan 0.000 0.401 60 L N 3.535 124.500 121.223 -0.430 0.000 2.307 60 L HA 0.424 4.765 4.340 0.002 0.000 0.284 60 L C -0.237 176.517 176.870 -0.192 0.000 1.023 60 L CA -0.673 54.010 54.840 -0.261 0.000 0.810 60 L CB 1.917 43.881 42.059 -0.159 0.000 1.231 60 L HN 0.504 nan 8.230 nan 0.000 0.423 61 T N 1.704 116.182 114.554 -0.127 0.000 2.786 61 T HA 0.300 4.651 4.350 0.002 0.000 0.283 61 T C -1.038 173.722 174.700 0.102 0.000 0.992 61 T CA -0.326 61.754 62.100 -0.033 0.000 0.954 61 T CB 0.758 69.553 68.868 -0.122 0.000 0.934 61 T HN 0.294 nan 8.240 nan 0.000 0.440 62 Y N 4.381 124.741 120.300 0.100 0.000 2.353 62 Y HA 0.414 4.965 4.550 0.002 0.000 0.340 62 Y C -0.234 175.823 175.900 0.262 0.000 0.972 62 Y CA -1.236 56.970 58.100 0.177 0.000 1.157 62 Y CB 0.617 39.174 38.460 0.160 0.000 1.157 62 Y HN 0.473 nan 8.280 nan 0.000 0.495 63 N N 6.624 125.103 118.700 -0.368 0.000 2.419 63 N HA 0.095 4.835 4.740 0.002 0.000 0.264 63 N C -1.036 174.096 175.510 -0.629 0.000 1.031 63 N CA -0.245 52.611 53.050 -0.323 0.000 0.951 63 N CB 0.706 39.132 38.487 -0.102 0.000 1.101 63 N HN 0.739 nan 8.380 nan 0.000 0.488 64 Y N 0.479 120.456 120.300 -0.539 0.000 2.802 64 Y HA -0.058 4.493 4.550 0.002 0.000 0.333 64 Y C 1.813 177.597 175.900 -0.193 0.000 1.244 64 Y CA -0.074 57.829 58.100 -0.328 0.000 1.558 64 Y CB 0.297 38.729 38.460 -0.047 0.000 1.233 64 Y HN 0.835 nan 8.280 nan 0.000 0.547 65 G N 2.230 111.073 108.800 0.073 0.000 2.179 65 G HA2 -0.289 3.672 3.960 0.002 0.000 0.260 65 G HA3 -0.289 3.672 3.960 0.002 0.000 0.260 65 G C -0.341 174.560 174.900 0.002 0.000 0.977 65 G CA -0.002 45.139 45.100 0.070 0.000 0.641 65 G HN 0.504 nan 8.290 nan 0.000 0.533 66 V N 2.344 122.216 119.914 -0.070 0.000 2.334 66 V HA 0.462 4.583 4.120 0.002 0.000 0.267 66 V C 1.606 177.666 176.094 -0.057 0.000 1.040 66 V CA 0.650 62.870 62.300 -0.133 0.000 0.866 66 V CB 0.871 32.572 31.823 -0.203 0.000 1.019 66 V HN 0.620 nan 8.190 nan 0.000 0.468 67 T N 0.215 114.731 114.554 -0.064 0.000 3.081 67 T HA 0.161 4.512 4.350 0.002 0.000 0.255 67 T C 0.688 175.379 174.700 -0.015 0.000 1.113 67 T CA 0.516 62.632 62.100 0.026 0.000 1.082 67 T CB 0.348 69.224 68.868 0.013 0.000 0.939 67 T HN 0.555 nan 8.240 nan 0.000 0.506 68 S N -0.892 114.687 115.700 -0.201 0.000 2.578 68 S HA 0.608 5.079 4.470 0.002 0.000 0.272 68 S C -2.387 171.908 174.600 -0.508 0.000 1.145 68 S CA -0.931 57.164 58.200 -0.174 0.000 0.835 68 S CB 0.936 64.076 63.200 -0.100 0.000 1.104 68 S HN 0.311 nan 8.310 nan 0.000 0.458 69 Y N 1.699 121.927 120.300 -0.119 0.000 2.545 69 Y HA 0.567 5.118 4.550 0.002 0.000 0.348 69 Y C 0.042 175.716 175.900 -0.377 0.000 1.002 69 Y CA -0.869 57.094 58.100 -0.228 0.000 1.039 69 Y CB 1.707 40.016 38.460 -0.252 0.000 1.271 69 Y HN 0.747 nan 8.280 nan 0.000 0.467 70 K N 1.762 122.036 120.400 -0.211 0.000 2.118 70 K HA 0.524 4.845 4.320 0.002 0.000 0.254 70 K C -1.297 175.080 176.600 -0.372 0.000 0.961 70 K CA -0.734 55.396 56.287 -0.261 0.000 0.876 70 K CB 1.177 33.616 32.500 -0.101 0.000 1.077 70 K HN 0.655 nan 8.250 nan 0.000 0.440 71 H N 1.629 120.688 119.070 -0.019 0.000 2.457 71 H HA 0.129 4.685 4.556 0.001 0.000 0.335 71 H C -0.685 174.670 175.328 0.045 0.000 1.115 71 H CA -0.666 55.382 56.048 0.001 0.000 1.219 71 H CB 1.703 31.449 29.762 -0.028 0.000 1.471 71 H HN 0.859 nan 8.280 nan 0.000 0.491 72 D N 0.408 120.920 120.400 0.185 0.000 2.447 72 D HA 0.027 4.668 4.640 0.002 0.000 0.265 72 D C 0.351 176.738 176.300 0.144 0.000 1.250 72 D CA -0.483 53.599 54.000 0.136 0.000 1.046 72 D CB 0.911 41.782 40.800 0.118 0.000 1.095 72 D HN 0.525 nan 8.370 nan 0.000 0.555 73 E N -1.113 119.144 120.200 0.096 0.000 2.499 73 E HA 0.310 4.661 4.350 0.002 0.000 0.199 73 E C 0.536 177.170 176.600 0.058 0.000 1.016 73 E CA -0.258 56.182 56.400 0.067 0.000 0.933 73 E CB 0.651 30.372 29.700 0.035 0.000 1.050 73 E HN 0.485 nan 8.360 nan 0.000 0.462 74 A N 0.902 123.779 122.820 0.094 0.000 1.941 74 A HA 0.014 4.335 4.320 0.002 0.000 0.214 74 A C 0.605 178.259 177.584 0.116 0.000 1.368 74 A CA 0.025 52.115 52.037 0.089 0.000 0.651 74 A CB -0.403 18.656 19.000 0.098 0.000 1.064 74 A HN 0.336 nan 8.150 nan 0.000 0.492 75 Y N 1.562 121.903 120.300 0.069 0.000 2.717 75 Y HA 0.357 4.908 4.550 0.000 0.000 0.330 75 Y C 1.235 177.186 175.900 0.086 0.000 1.217 75 Y CA -0.131 58.016 58.100 0.079 0.000 1.506 75 Y CB 0.539 39.082 38.460 0.138 0.000 1.268 75 Y HN 0.197 nan 8.280 nan 0.000 0.561 76 G N 4.482 112.827 108.800 -0.759 0.000 2.670 76 G HA2 0.134 4.095 3.960 0.002 0.000 0.219 76 G HA3 0.134 4.095 3.960 0.002 0.000 0.219 76 G C -0.237 174.236 174.900 -0.712 0.000 1.342 76 G CA 0.783 45.507 45.100 -0.627 0.000 0.902 76 G HN 0.915 nan 8.290 nan 0.000 0.553 77 H N -1.455 117.216 119.070 -0.664 0.000 2.935 77 H HA 0.334 4.891 4.556 0.003 0.000 0.297 77 H C -1.306 174.051 175.328 0.048 0.000 1.423 77 H CA -0.876 55.074 56.048 -0.163 0.000 1.161 77 H CB 0.635 30.490 29.762 0.155 0.000 1.841 77 H HN 0.494 nan 8.280 nan 0.000 0.506 78 I N 0.085 120.888 120.570 0.387 0.000 2.392 78 I HA 0.813 4.984 4.170 0.002 0.000 0.295 78 I C -0.380 175.938 176.117 0.334 0.000 0.985 78 I CA -0.829 60.663 61.300 0.319 0.000 1.221 78 I CB 1.648 39.804 38.000 0.260 0.000 1.366 78 I HN 0.693 nan 8.210 nan 0.000 0.467 79 A N 7.549 130.527 122.820 0.263 0.000 2.304 79 A HA 0.811 5.132 4.320 0.002 0.000 0.323 79 A C -0.604 177.036 177.584 0.093 0.000 1.195 79 A CA -0.646 51.465 52.037 0.124 0.000 0.826 79 A CB 0.724 19.787 19.000 0.105 0.000 1.184 79 A HN 0.771 nan 8.150 nan 0.000 0.496 80 I N 2.230 122.827 120.570 0.045 0.000 2.406 80 I HA 0.432 4.603 4.170 0.002 0.000 0.290 80 I C 0.825 176.922 176.117 -0.033 0.000 0.999 80 I CA -0.595 60.742 61.300 0.062 0.000 1.124 80 I CB 2.173 40.260 38.000 0.144 0.000 1.289 80 I HN 0.732 nan 8.210 nan 0.000 0.441 81 G N 5.432 114.204 108.800 -0.046 0.000 2.370 81 G HA2 0.533 4.494 3.960 0.002 0.000 0.272 81 G HA3 0.533 4.494 3.960 0.002 0.000 0.272 81 G C -0.679 174.151 174.900 -0.116 0.000 1.208 81 G CA -0.130 44.924 45.100 -0.077 0.000 0.856 81 G HN 0.356 nan 8.290 nan 0.000 0.500 82 V N 1.826 121.678 119.914 -0.103 0.000 3.078 82 V HA 0.311 4.432 4.120 0.002 0.000 0.311 82 V C 0.621 176.669 176.094 -0.076 0.000 1.138 82 V CA -0.573 61.664 62.300 -0.106 0.000 1.007 82 V CB 2.255 34.018 31.823 -0.100 0.000 1.045 82 V HN 0.931 nan 8.190 nan 0.000 0.432 83 E N 0.815 120.973 120.200 -0.069 0.000 2.170 83 E HA 0.016 4.367 4.350 0.002 0.000 0.191 83 E C -0.209 176.371 176.600 -0.032 0.000 0.981 83 E CA 0.657 57.030 56.400 -0.045 0.000 0.830 83 E CB 0.438 30.112 29.700 -0.044 0.000 0.775 83 E HN 0.575 nan 8.360 nan 0.000 0.470 84 D N -0.119 120.257 120.400 -0.039 0.000 2.337 84 D HA 0.066 4.707 4.640 0.002 0.000 0.238 84 D C 0.629 176.906 176.300 -0.038 0.000 1.331 84 D CA -0.139 53.844 54.000 -0.029 0.000 0.967 84 D CB 1.328 42.115 40.800 -0.022 0.000 1.382 84 D HN -0.223 nan 8.370 nan 0.000 0.549 85 V N 3.837 123.724 119.914 -0.046 0.000 2.343 85 V HA -0.233 3.888 4.120 0.002 0.000 0.247 85 V C 2.445 178.512 176.094 -0.044 0.000 1.051 85 V CA 1.570 63.834 62.300 -0.060 0.000 1.036 85 V CB -0.230 31.540 31.823 -0.087 0.000 0.654 85 V HN 0.464 nan 8.190 nan 0.000 0.451 86 K N -0.359 120.022 120.400 -0.032 0.000 2.032 86 K HA -0.225 4.096 4.320 0.002 0.000 0.209 86 K C 2.316 178.905 176.600 -0.018 0.000 1.048 86 K CA 1.636 57.908 56.287 -0.025 0.000 0.927 86 K CB -0.225 32.265 32.500 -0.017 0.000 0.712 86 K HN 0.451 nan 8.250 nan 0.000 0.441 87 E N 0.963 121.153 120.200 -0.017 0.000 2.072 87 E HA -0.181 4.170 4.350 0.002 0.000 0.191 87 E C 2.082 178.675 176.600 -0.011 0.000 0.985 87 E CA 0.810 57.203 56.400 -0.011 0.000 0.801 87 E CB 0.029 29.722 29.700 -0.012 0.000 0.750 87 E HN 0.094 nan 8.360 nan 0.000 0.452 88 L N 0.679 121.889 121.223 -0.022 0.000 2.046 88 L HA -0.138 4.203 4.340 0.002 0.000 0.208 88 L C 2.325 179.188 176.870 -0.012 0.000 1.077 88 L CA 1.311 56.135 54.840 -0.026 0.000 0.747 88 L CB -0.599 41.435 42.059 -0.042 0.000 0.896 88 L HN -0.058 nan 8.230 nan 0.000 0.432 89 V N 0.101 120.008 119.914 -0.012 0.000 2.490 89 V HA -0.258 3.863 4.120 0.002 0.000 0.250 89 V C 2.766 178.870 176.094 0.018 0.000 1.061 89 V CA 1.477 63.779 62.300 0.003 0.000 1.064 89 V CB -1.301 30.515 31.823 -0.012 0.000 0.670 89 V HN 0.610 nan 8.190 nan 0.000 0.461 90 A N -0.076 122.751 122.820 0.012 0.000 1.929 90 A HA -0.246 4.075 4.320 0.002 0.000 0.216 90 A C 2.041 179.652 177.584 0.045 0.000 1.176 90 A CA 1.927 53.976 52.037 0.020 0.000 0.628 90 A CB -0.544 18.462 19.000 0.010 0.000 0.816 90 A HN 0.569 nan 8.150 nan 0.000 0.444 91 D N -0.801 119.631 120.400 0.054 0.000 2.144 91 D HA -0.104 4.536 4.640 0.002 0.000 0.200 91 D C 2.015 178.422 176.300 0.178 0.000 0.978 91 D CA 1.353 55.421 54.000 0.113 0.000 0.833 91 D CB -0.176 40.657 40.800 0.055 0.000 0.961 91 D HN 0.430 nan 8.370 nan 0.000 0.470 92 M N -0.385 119.269 119.600 0.089 0.000 2.086 92 M HA -0.139 4.342 4.480 0.002 0.000 0.261 92 M C 2.407 178.786 176.300 0.131 0.000 1.067 92 M CA 1.354 56.715 55.300 0.102 0.000 1.116 92 M CB -0.230 32.415 32.600 0.074 0.000 1.348 92 M HN -0.030 nan 8.290 nan 0.000 0.407 93 R N 0.968 121.522 120.500 0.089 0.000 2.091 93 R HA -0.182 4.159 4.340 0.002 0.000 0.238 93 R C 2.139 178.468 176.300 0.049 0.000 1.136 93 R CA 1.822 57.960 56.100 0.064 0.000 0.959 93 R CB -0.292 30.031 30.300 0.039 0.000 0.856 93 R HN 0.210 nan 8.270 nan 0.000 0.437 94 K N -0.609 119.817 120.400 0.044 0.000 2.103 94 K HA -0.178 4.143 4.320 0.002 0.000 0.207 94 K C 0.475 176.979 176.600 -0.161 0.000 1.048 94 K CA 1.759 58.015 56.287 -0.052 0.000 0.930 94 K CB -0.026 32.435 32.500 -0.064 0.000 0.716 94 K HN 0.445 nan 8.250 nan 0.000 0.444 95 H N 0.838 119.919 119.070 0.018 0.000 2.568 95 H HA 0.115 4.672 4.556 0.002 0.000 0.302 95 H C -0.685 174.667 175.328 0.040 0.000 1.065 95 H CA 0.272 56.336 56.048 0.025 0.000 1.140 95 H CB 0.246 30.021 29.762 0.022 0.000 1.474 95 H HN 0.259 nan 8.280 nan 0.000 0.545 96 D N -0.708 119.746 120.400 0.091 0.000 2.945 96 D HA -0.164 4.477 4.640 0.002 0.000 0.225 96 D C -0.398 175.954 176.300 0.087 0.000 1.158 96 D CA 0.431 54.472 54.000 0.069 0.000 0.805 96 D CB -1.621 39.209 40.800 0.049 0.000 1.098 96 D HN 0.208 nan 8.370 nan 0.000 0.426 97 V N 1.002 120.990 119.914 0.122 0.000 2.508 97 V HA 0.176 4.297 4.120 0.002 0.000 0.281 97 V C -1.645 174.502 176.094 0.087 0.000 1.041 97 V CA -0.963 61.415 62.300 0.130 0.000 1.016 97 V CB 0.826 32.781 31.823 0.221 0.000 0.984 97 V HN -0.095 nan 8.190 nan 0.000 0.478 98 P HA 0.164 nan 4.420 nan 0.000 0.267 98 P C -0.691 176.661 177.300 0.087 0.000 1.209 98 P CA 0.002 63.132 63.100 0.050 0.000 0.763 98 P CB 0.191 31.898 31.700 0.011 0.000 0.816 99 I N 3.401 124.028 120.570 0.096 0.000 2.307 99 I HA 0.123 4.294 4.170 0.002 0.000 0.289 99 I C 1.241 177.450 176.117 0.153 0.000 1.021 99 I CA -0.045 61.329 61.300 0.123 0.000 1.224 99 I CB 0.922 38.973 38.000 0.085 0.000 1.376 99 I HN 0.365 nan 8.210 nan 0.000 0.470 100 D N 5.341 125.883 120.400 0.236 0.000 2.162 100 D HA -0.095 4.546 4.640 0.002 0.000 0.205 100 D C -0.324 176.151 176.300 0.292 0.000 0.964 100 D CA 1.324 55.484 54.000 0.266 0.000 0.847 100 D CB 0.482 41.509 40.800 0.378 0.000 0.988 100 D HN 0.456 nan 8.370 nan 0.000 0.480 101 Y N -0.309 120.093 120.300 0.169 0.000 2.521 101 Y HA 0.398 4.950 4.550 0.002 0.000 0.332 101 Y C -1.958 174.020 175.900 0.130 0.000 1.121 101 Y CA -1.042 57.145 58.100 0.144 0.000 1.037 101 Y CB 1.458 40.023 38.460 0.175 0.000 1.330 101 Y HN -0.148 nan 8.280 nan 0.000 0.452 102 E N 4.583 124.392 120.200 -0.651 0.000 2.291 102 E HA 0.257 4.608 4.350 0.002 0.000 0.276 102 E C -1.792 174.352 176.600 -0.759 0.000 0.896 102 E CA -0.862 55.230 56.400 -0.512 0.000 0.774 102 E CB 1.189 30.759 29.700 -0.216 0.000 1.227 102 E HN 0.696 nan 8.360 nan 0.000 0.413 103 D N 3.026 123.110 120.400 -0.527 0.000 2.348 103 D HA 0.032 4.673 4.640 0.002 0.000 0.249 103 D C 0.661 176.900 176.300 -0.101 0.000 1.110 103 D CA -0.283 53.566 54.000 -0.253 0.000 0.967 103 D CB 1.344 42.187 40.800 0.071 0.000 1.139 103 D HN 0.448 nan 8.370 nan 0.000 0.466 104 E N 0.014 120.195 120.200 -0.032 0.000 2.107 104 E HA -0.148 4.203 4.350 0.002 0.000 0.191 104 E C 1.650 178.256 176.600 0.011 0.000 0.982 104 E CA 1.033 57.425 56.400 -0.013 0.000 0.809 104 E CB -0.001 29.700 29.700 0.002 0.000 0.756 104 E HN 0.580 nan 8.360 nan 0.000 0.459 105 S N -1.098 114.628 115.700 0.044 0.000 2.561 105 S HA 0.070 4.541 4.470 0.002 0.000 0.225 105 S C 1.537 176.181 174.600 0.073 0.000 0.977 105 S CA 0.934 59.169 58.200 0.058 0.000 0.926 105 S CB 0.080 63.324 63.200 0.073 0.000 0.769 105 S HN 0.347 nan 8.310 nan 0.000 0.533 106 G N 0.680 109.517 108.800 0.062 0.000 2.143 106 G HA2 -0.331 3.630 3.960 0.002 0.000 0.249 106 G HA3 -0.331 3.630 3.960 0.002 0.000 0.249 106 G C 0.241 175.191 174.900 0.083 0.000 0.981 106 G CA 0.325 45.450 45.100 0.043 0.000 0.665 106 G HN 0.638 nan 8.290 nan 0.000 0.528 107 F N 0.370 120.313 119.950 -0.012 0.000 2.234 107 F HA 0.573 5.100 4.527 0.000 0.000 0.296 107 F C 1.129 176.921 175.800 -0.014 0.000 1.089 107 F CA 1.567 59.564 58.000 -0.005 0.000 1.343 107 F CB 0.179 39.187 39.000 0.013 0.000 1.040 107 F HN 0.271 nan 8.300 nan 0.000 0.498 108 M N 0.418 119.879 119.600 -0.232 0.000 2.421 108 M HA 0.598 5.079 4.480 0.002 0.000 0.287 108 M C -1.993 174.228 176.300 -0.132 0.000 1.183 108 M CA -0.535 54.555 55.300 -0.350 0.000 0.916 108 M CB 2.064 34.517 32.600 -0.245 0.000 1.701 108 M HN 0.007 nan 8.290 nan 0.000 0.470 109 A N 3.060 125.754 122.820 -0.209 0.000 2.587 109 A HA 0.876 5.197 4.320 0.002 0.000 0.293 109 A C -2.249 175.209 177.584 -0.210 0.000 1.087 109 A CA -0.500 51.491 52.037 -0.077 0.000 0.692 109 A CB 1.484 20.438 19.000 -0.076 0.000 1.291 109 A HN 0.771 nan 8.150 nan 0.000 0.407 110 F N 0.665 120.693 119.950 0.129 0.000 2.493 110 F HA 0.569 5.096 4.527 0.000 0.000 0.329 110 F C 0.321 176.228 175.800 0.178 0.000 1.126 110 F CA -0.390 57.690 58.000 0.134 0.000 0.937 110 F CB 2.472 41.542 39.000 0.116 0.000 1.146 110 F HN 0.609 nan 8.300 nan 0.000 0.442 111 V N 1.154 121.275 119.914 0.344 0.000 3.074 111 V HA 0.863 4.984 4.120 0.002 0.000 0.314 111 V C -1.198 175.022 176.094 0.211 0.000 1.117 111 V CA -0.994 61.459 62.300 0.256 0.000 1.014 111 V CB 1.840 33.785 31.823 0.205 0.000 1.057 111 V HN 0.387 nan 8.190 nan 0.000 0.438 112 V N 3.098 123.042 119.914 0.050 0.000 2.448 112 V HA 0.447 4.568 4.120 0.002 0.000 0.295 112 V C -0.254 175.656 176.094 -0.306 0.000 1.025 112 V CA -0.337 61.858 62.300 -0.175 0.000 0.859 112 V CB 1.165 32.835 31.823 -0.255 0.000 0.988 112 V HN 1.184 nan 8.190 nan 0.000 0.431 113 D N 6.085 126.230 120.400 -0.424 0.000 2.398 113 D HA 0.243 4.884 4.640 0.002 0.000 0.247 113 D C -1.941 174.040 176.300 -0.532 0.000 1.227 113 D CA -2.014 51.447 54.000 -0.899 0.000 0.980 113 D CB 1.165 41.582 40.800 -0.637 0.000 1.106 113 D HN 0.217 nan 8.370 nan 0.000 0.493 114 P HA -0.037 nan 4.420 nan 0.000 0.222 114 P C 0.365 177.635 177.300 -0.051 0.000 1.147 114 P CA 0.997 63.973 63.100 -0.206 0.000 0.790 114 P CB 0.197 31.823 31.700 -0.124 0.000 0.780 115 D N -2.018 118.405 120.400 0.038 0.000 2.339 115 D HA 0.121 4.761 4.640 0.002 0.000 0.217 115 D C 1.344 177.698 176.300 0.091 0.000 1.050 115 D CA 0.757 54.840 54.000 0.140 0.000 0.856 115 D CB 0.270 41.269 40.800 0.332 0.000 0.922 115 D HN 0.149 nan 8.370 nan 0.000 0.518 116 G N 0.848 109.609 108.800 -0.065 0.000 2.159 116 G HA2 -0.256 3.705 3.960 0.002 0.000 0.227 116 G HA3 -0.256 3.705 3.960 0.002 0.000 0.227 116 G C -0.026 174.450 174.900 -0.706 0.000 0.986 116 G CA -0.416 44.524 45.100 -0.266 0.000 0.651 116 G HN 0.248 nan 8.290 nan 0.000 0.523 117 Y N -0.304 119.778 120.300 -0.363 0.000 2.326 117 Y HA 0.568 5.119 4.550 0.001 0.000 0.333 117 Y C 0.913 176.672 175.900 -0.234 0.000 1.240 117 Y CA -0.326 57.618 58.100 -0.260 0.000 1.365 117 Y CB 0.457 38.979 38.460 0.103 0.000 1.289 117 Y HN 0.183 nan 8.280 nan 0.000 0.548 118 Y N 2.259 122.700 120.300 0.235 0.000 2.334 118 Y HA 0.382 4.933 4.550 0.002 0.000 0.328 118 Y C -0.155 175.940 175.900 0.324 0.000 1.130 118 Y CA -0.598 57.648 58.100 0.243 0.000 1.163 118 Y CB 0.805 39.400 38.460 0.224 0.000 1.207 118 Y HN 0.229 nan 8.280 nan 0.000 0.471 119 I N 2.846 123.680 120.570 0.439 0.000 2.436 119 I HA 0.205 4.376 4.170 0.002 0.000 0.289 119 I C -0.359 175.809 176.117 0.086 0.000 1.010 119 I CA -0.921 60.561 61.300 0.303 0.000 1.098 119 I CB 1.697 39.876 38.000 0.298 0.000 1.266 119 I HN 0.673 nan 8.210 nan 0.000 0.434 120 E N 6.933 127.027 120.200 -0.177 0.000 2.174 120 E HA 0.487 4.838 4.350 0.002 0.000 0.282 120 E C -1.369 175.003 176.600 -0.380 0.000 0.992 120 E CA -0.566 55.406 56.400 -0.714 0.000 0.803 120 E CB 1.148 30.229 29.700 -1.031 0.000 1.090 120 E HN 0.475 nan 8.360 nan 0.000 0.396 121 L N 5.965 126.959 121.223 -0.382 0.000 2.282 121 L HA 0.447 4.788 4.340 0.002 0.000 0.288 121 L C -0.492 176.174 176.870 -0.341 0.000 1.033 121 L CA -0.643 54.049 54.840 -0.247 0.000 0.807 121 L CB 0.775 42.739 42.059 -0.158 0.000 1.209 121 L HN 0.472 nan 8.230 nan 0.000 0.423 122 L N 3.192 124.236 121.223 -0.298 0.000 2.381 122 L HA 0.390 4.731 4.340 0.002 0.000 0.268 122 L C 0.170 176.897 176.870 -0.239 0.000 0.997 122 L CA -0.599 53.997 54.840 -0.406 0.000 0.818 122 L CB 2.101 43.927 42.059 -0.388 0.000 1.310 122 L HN 0.587 nan 8.230 nan 0.000 0.416 123 N N 2.498 121.073 118.700 -0.209 0.000 2.416 123 N HA -0.080 4.661 4.740 0.002 0.000 0.271 123 N C 0.796 176.322 175.510 0.027 0.000 1.245 123 N CA 0.271 53.306 53.050 -0.026 0.000 0.940 123 N CB 0.886 39.432 38.487 0.098 0.000 1.175 123 N HN 0.773 nan 8.380 nan 0.000 0.483 124 E N 3.900 124.096 120.200 -0.007 0.000 2.085 124 E HA -0.263 4.088 4.350 0.002 0.000 0.194 124 E C 1.643 178.269 176.600 0.042 0.000 0.994 124 E CA 1.303 57.707 56.400 0.007 0.000 0.801 124 E CB 0.161 29.847 29.700 -0.023 0.000 0.743 124 E HN 0.640 nan 8.360 nan 0.000 0.453 125 K N -0.351 120.073 120.400 0.040 0.000 2.009 125 K HA -0.159 4.162 4.320 0.002 0.000 0.210 125 K C 2.106 178.747 176.600 0.068 0.000 1.049 125 K CA 2.098 58.411 56.287 0.043 0.000 0.929 125 K CB -0.216 32.302 32.500 0.030 0.000 0.714 125 K HN 0.068 nan 8.250 nan 0.000 0.440 126 T N 1.167 115.788 114.554 0.111 0.000 2.746 126 T HA -0.184 4.167 4.350 0.002 0.000 0.267 126 T C 1.676 176.464 174.700 0.147 0.000 1.039 126 T CA 1.650 63.821 62.100 0.118 0.000 1.142 126 T CB -0.208 68.768 68.868 0.180 0.000 0.866 126 T HN 0.251 nan 8.240 nan 0.000 0.444 127 M N 0.888 120.650 119.600 0.269 0.000 2.080 127 M HA -0.013 4.468 4.480 0.002 0.000 0.260 127 M C 1.906 178.280 176.300 0.124 0.000 1.068 127 M CA 1.628 57.086 55.300 0.263 0.000 1.109 127 M CB -0.463 32.267 32.600 0.216 0.000 1.342 127 M HN 0.066 nan 8.290 nan 0.000 0.405 128 M N -0.464 119.187 119.600 0.085 0.000 2.156 128 M HA -0.113 4.368 4.480 0.002 0.000 0.264 128 M C 2.012 178.334 176.300 0.037 0.000 1.067 128 M CA 1.591 56.923 55.300 0.053 0.000 1.131 128 M CB -1.523 31.100 32.600 0.038 0.000 1.368 128 M HN 0.369 nan 8.290 nan 0.000 0.416 129 E N 0.230 120.450 120.200 0.032 0.000 2.085 129 E HA -0.247 4.103 4.350 0.002 0.000 0.194 129 E C 2.047 178.651 176.600 0.007 0.000 0.994 129 E CA 1.369 57.778 56.400 0.015 0.000 0.801 129 E CB -0.119 29.585 29.700 0.007 0.000 0.743 129 E HN 0.235 nan 8.360 nan 0.000 0.453 130 K N 1.167 121.570 120.400 0.005 0.000 2.057 130 K HA -0.106 4.215 4.320 0.002 0.000 0.207 130 K C 1.839 178.446 176.600 0.012 0.000 1.049 130 K CA 1.510 57.792 56.287 -0.007 0.000 0.931 130 K CB -0.413 32.071 32.500 -0.027 0.000 0.714 130 K HN 0.094 nan 8.250 nan 0.000 0.440 131 A N 0.612 123.450 122.820 0.031 0.000 1.902 131 A HA -0.178 4.143 4.320 0.002 0.000 0.217 131 A C 2.205 179.802 177.584 0.023 0.000 1.181 131 A CA 1.881 53.938 52.037 0.033 0.000 0.623 131 A CB -0.660 18.367 19.000 0.045 0.000 0.818 131 A HN 0.581 nan 8.150 nan 0.000 0.443 132 E N -0.277 119.935 120.200 0.019 0.000 2.072 132 E HA -0.090 4.261 4.350 0.002 0.000 0.191 132 E C 2.184 178.790 176.600 0.009 0.000 0.985 132 E CA 0.916 57.325 56.400 0.014 0.000 0.801 132 E CB -0.248 29.460 29.700 0.013 0.000 0.750 132 E HN 0.529 nan 8.360 nan 0.000 0.452 133 A N 1.341 124.165 122.820 0.006 0.000 1.908 133 A HA -0.235 4.086 4.320 0.002 0.000 0.218 133 A C 1.861 179.446 177.584 0.002 0.000 1.181 133 A CA 1.960 53.998 52.037 0.001 0.000 0.627 133 A CB -0.527 18.470 19.000 -0.005 0.000 0.818 133 A HN 0.282 nan 8.150 nan 0.000 0.445 134 D N -0.646 119.757 120.400 0.005 0.000 2.144 134 D HA -0.088 4.553 4.640 0.002 0.000 0.200 134 D C 2.063 178.368 176.300 0.009 0.000 0.978 134 D CA 1.195 55.199 54.000 0.006 0.000 0.833 134 D CB -0.273 40.534 40.800 0.010 0.000 0.961 134 D HN 0.497 nan 8.370 nan 0.000 0.470 135 M N 0.437 120.044 119.600 0.011 0.000 2.117 135 M HA -0.148 4.333 4.480 0.002 0.000 0.262 135 M C 2.112 178.416 176.300 0.008 0.000 1.065 135 M CA 1.361 56.668 55.300 0.011 0.000 1.114 135 M CB -0.106 32.502 32.600 0.013 0.000 1.361 135 M HN -0.119 nan 8.290 nan 0.000 0.408 136 K N 0.004 120.407 120.400 0.007 0.000 2.057 136 K HA -0.200 4.121 4.320 0.002 0.000 0.207 136 K C 1.928 178.530 176.600 0.003 0.000 1.049 136 K CA 1.456 57.746 56.287 0.005 0.000 0.931 136 K CB -0.202 32.300 32.500 0.004 0.000 0.714 136 K HN 0.362 nan 8.250 nan 0.000 0.440 137 E N 1.210 121.412 120.200 0.003 0.000 2.051 137 E HA -0.216 4.135 4.350 0.002 0.000 0.192 137 E C 1.477 178.079 176.600 0.003 0.000 0.991 137 E CA 1.281 57.682 56.400 0.002 0.000 0.799 137 E CB 0.187 29.887 29.700 0.001 0.000 0.748 137 E HN 0.286 nan 8.360 nan 0.000 0.449 138 Q N -0.949 118.853 119.800 0.005 0.000 2.365 138 Q HA 0.137 4.478 4.340 0.002 0.000 0.203 138 Q C 0.613 176.616 176.000 0.005 0.000 0.929 138 Q CA 0.359 56.165 55.803 0.005 0.000 0.948 138 Q CB 0.889 29.631 28.738 0.007 0.000 1.043 138 Q HN 0.463 nan 8.270 nan 0.000 0.505 139 G N 1.412 110.215 108.800 0.005 0.000 2.221 139 G HA2 -0.322 3.639 3.960 0.002 0.000 0.265 139 G HA3 -0.322 3.639 3.960 0.002 0.000 0.265 139 G C 0.695 175.598 174.900 0.006 0.000 1.041 139 G CA 0.784 45.887 45.100 0.005 0.000 0.807 139 G HN 0.481 nan 8.290 nan 0.000 0.502 140 T N -4.003 110.555 114.554 0.007 0.000 3.060 140 T HA 0.715 5.066 4.350 0.002 0.000 0.249 140 T C 0.990 175.695 174.700 0.008 0.000 1.079 140 T CA 1.283 63.388 62.100 0.008 0.000 1.013 140 T CB 0.719 69.594 68.868 0.010 0.000 0.975 140 T HN 1.776 nan 8.240 nan 0.000 0.518 141 A N 0.000 122.825 122.820 0.008 0.000 2.254 141 A HA 0.000 4.321 4.320 0.002 0.000 0.244 141 A CA 0.000 52.041 52.037 0.007 0.000 0.836 141 A CB 0.000 19.005 19.000 0.009 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486