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_F 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 0.000 174.604 174.600 0.006 0.000 1.055 3 S CA 0.000 58.204 58.200 0.006 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 R N 1.305 121.809 120.500 0.006 0.000 2.808 4 R HA 0.749 5.094 4.340 0.009 0.000 0.272 4 R C -0.848 175.456 176.300 0.007 0.000 0.995 4 R CA -1.059 55.044 56.100 0.005 0.000 0.917 4 R CB 2.278 32.580 30.300 0.003 0.000 1.217 4 R HN 0.698 nan 8.270 nan 0.000 0.471 5 R N 1.527 122.031 120.500 0.006 0.000 2.604 5 R HA 0.284 4.629 4.340 0.009 0.000 0.270 5 R C -1.311 174.990 176.300 0.002 0.000 1.052 5 R CA -0.662 55.444 56.100 0.009 0.000 0.902 5 R CB 2.005 32.313 30.300 0.015 0.000 1.233 5 R HN 0.622 nan 8.270 nan 0.000 0.455 6 M N 5.850 125.454 119.600 0.007 0.000 2.227 6 M HA 0.131 4.617 4.480 0.009 0.000 0.349 6 M C -0.345 175.959 176.300 0.007 0.000 1.443 6 M CA 0.262 55.560 55.300 -0.003 0.000 1.110 6 M CB 0.633 33.242 32.600 0.014 0.000 1.773 6 M HN 0.755 nan 8.290 nan 0.000 0.463 7 L N 4.590 125.796 121.223 -0.030 0.000 2.189 7 L HA 0.190 4.535 4.340 0.009 0.000 0.199 7 L C 0.861 177.806 176.870 0.125 0.000 1.074 7 L CA 0.176 55.036 54.840 0.033 0.000 0.783 7 L CB -0.206 41.870 42.059 0.028 0.000 0.955 7 L HN 0.737 nan 8.230 nan 0.000 0.460 8 H N -2.807 116.311 119.070 0.081 0.000 2.967 8 H HA 0.364 4.926 4.556 0.010 0.000 0.318 8 H C -1.483 173.864 175.328 0.033 0.000 1.375 8 H CA -0.808 55.286 56.048 0.077 0.000 1.132 8 H CB 1.364 31.211 29.762 0.142 0.000 1.848 8 H HN -0.275 nan 8.280 nan 0.000 0.524 9 T N 2.596 117.256 114.554 0.177 0.000 2.823 9 T HA 0.315 4.670 4.350 0.009 0.000 0.279 9 T C 0.031 174.751 174.700 0.034 0.000 0.998 9 T CA -0.762 61.380 62.100 0.069 0.000 0.994 9 T CB 1.181 70.076 68.868 0.044 0.000 0.960 9 T HN 0.435 nan 8.240 nan 0.000 0.448 10 M N 5.315 124.895 119.600 -0.034 0.000 2.227 10 M HA 0.575 5.060 4.480 0.009 0.000 0.335 10 M C -1.247 174.875 176.300 -0.296 0.000 1.053 10 M CA -1.135 54.076 55.300 -0.148 0.000 0.973 10 M CB 0.448 32.994 32.600 -0.089 0.000 1.623 10 M HN 0.739 nan 8.290 nan 0.000 0.434 11 I N 2.181 122.520 120.570 -0.384 0.000 2.646 11 I HA 0.601 4.776 4.170 0.009 0.000 0.299 11 I C -0.702 175.189 176.117 -0.376 0.000 1.036 11 I CA -1.046 59.944 61.300 -0.518 0.000 1.074 11 I CB 2.024 39.422 38.000 -1.002 0.000 1.258 11 I HN 0.622 nan 8.210 nan 0.000 0.430 12 R N 3.834 124.125 120.500 -0.348 0.000 2.357 12 R HA 0.674 5.019 4.340 0.009 0.000 0.296 12 R C -0.672 175.434 176.300 -0.325 0.000 1.052 12 R CA -0.716 55.106 56.100 -0.464 0.000 0.988 12 R CB 1.886 31.632 30.300 -0.924 0.000 1.025 12 R HN 0.683 nan 8.270 nan 0.000 0.469 13 V N -0.826 119.053 119.914 -0.058 0.000 2.823 13 V HA 0.586 4.711 4.120 0.009 0.000 0.312 13 V C 0.730 177.095 176.094 0.451 0.000 1.072 13 V CA -0.621 61.815 62.300 0.226 0.000 0.937 13 V CB 1.820 33.752 31.823 0.183 0.000 1.013 13 V HN 0.831 nan 8.190 nan 0.000 0.430 14 G N 0.824 109.891 108.800 0.445 0.000 2.408 14 G HA2 0.045 4.010 3.960 0.009 0.000 0.215 14 G HA3 0.045 4.010 3.960 0.009 0.000 0.215 14 G C 0.332 175.431 174.900 0.332 0.000 1.156 14 G CA 0.991 46.325 45.100 0.391 0.000 0.793 14 G HN 0.872 nan 8.290 nan 0.000 0.535 15 D N -0.124 120.390 120.400 0.190 0.000 2.602 15 D HA 0.202 4.847 4.640 0.009 0.000 0.245 15 D C 0.744 177.039 176.300 -0.007 0.000 1.325 15 D CA -0.631 53.383 54.000 0.024 0.000 0.952 15 D CB 1.807 42.620 40.800 0.022 0.000 1.317 15 D HN -0.206 nan 8.370 nan 0.000 0.577 16 L N 3.250 124.396 121.223 -0.127 0.000 2.079 16 L HA -0.132 4.213 4.340 0.009 0.000 0.210 16 L C 1.723 178.580 176.870 -0.022 0.000 1.081 16 L CA 1.698 56.498 54.840 -0.068 0.000 0.752 16 L CB -0.634 41.340 42.059 -0.141 0.000 0.896 16 L HN 0.478 nan 8.230 nan 0.000 0.433 17 D N -1.209 119.162 120.400 -0.048 0.000 2.117 17 D HA -0.163 4.482 4.640 0.009 0.000 0.198 17 D C 2.347 178.665 176.300 0.030 0.000 0.982 17 D CA 0.818 54.811 54.000 -0.013 0.000 0.828 17 D CB -0.086 40.694 40.800 -0.034 0.000 0.967 17 D HN 0.213 nan 8.370 nan 0.000 0.464 18 R N 0.494 121.015 120.500 0.036 0.000 2.096 18 R HA -0.059 4.286 4.340 0.009 0.000 0.235 18 R C 2.018 178.392 176.300 0.123 0.000 1.127 18 R CA 1.310 57.450 56.100 0.066 0.000 0.968 18 R CB 0.069 30.400 30.300 0.052 0.000 0.861 18 R HN -0.004 nan 8.270 nan 0.000 0.440 19 S N 0.530 116.317 115.700 0.145 0.000 2.362 19 S HA -0.020 4.455 4.470 0.009 0.000 0.221 19 S C 1.885 176.689 174.600 0.341 0.000 1.032 19 S CA 1.002 59.360 58.200 0.264 0.000 0.973 19 S CB -0.118 63.221 63.200 0.232 0.000 0.849 19 S HN 0.258 nan 8.310 nan 0.000 0.465 20 I N 1.701 122.386 120.570 0.191 0.000 2.194 20 I HA -0.276 3.899 4.170 0.009 0.000 0.246 20 I C 2.514 178.720 176.117 0.148 0.000 1.093 20 I CA 1.348 62.738 61.300 0.150 0.000 1.355 20 I CB -0.235 37.804 38.000 0.066 0.000 1.046 20 I HN 0.248 nan 8.210 nan 0.000 0.413 21 K N 0.590 121.063 120.400 0.121 0.000 2.057 21 K HA -0.235 4.091 4.320 0.009 0.000 0.207 21 K C 2.182 178.827 176.600 0.075 0.000 1.049 21 K CA 1.564 57.897 56.287 0.076 0.000 0.931 21 K CB -0.202 32.334 32.500 0.061 0.000 0.714 21 K HN 0.197 nan 8.250 nan 0.000 0.440 22 F N 0.164 120.100 119.950 -0.023 0.000 2.113 22 F HA -0.174 4.350 4.527 -0.005 0.000 0.297 22 F C 1.529 177.226 175.800 -0.172 0.000 1.103 22 F CA 1.420 59.343 58.000 -0.130 0.000 1.248 22 F CB -0.292 38.581 39.000 -0.211 0.000 0.999 22 F HN 0.020 nan 8.300 nan 0.000 0.475 23 Y N 0.744 121.083 120.300 0.064 0.000 2.314 23 Y HA -0.158 4.395 4.550 0.005 0.000 0.293 23 Y C 2.831 178.642 175.900 -0.148 0.000 1.129 23 Y CA 1.816 59.877 58.100 -0.064 0.000 1.201 23 Y CB -1.042 37.453 38.460 0.057 0.000 0.999 23 Y HN 0.226 nan 8.280 nan 0.000 0.541 24 T N -2.494 112.079 114.554 0.031 0.000 2.770 24 T HA -0.093 4.263 4.350 0.009 0.000 0.258 24 T C 1.573 176.226 174.700 -0.079 0.000 1.039 24 T CA 1.348 63.434 62.100 -0.022 0.000 1.143 24 T CB -0.358 68.510 68.868 -0.001 0.000 0.866 24 T HN 0.320 nan 8.240 nan 0.000 0.428 25 E N 0.741 120.870 120.200 -0.118 0.000 2.158 25 E HA 0.039 4.394 4.350 0.009 0.000 0.191 25 E C 2.614 179.070 176.600 -0.240 0.000 0.982 25 E CA 0.418 56.723 56.400 -0.158 0.000 0.823 25 E CB 0.089 29.694 29.700 -0.158 0.000 0.766 25 E HN 0.364 nan 8.360 nan 0.000 0.468 26 R N 0.035 120.317 120.500 -0.363 0.000 2.189 26 R HA 0.162 4.507 4.340 0.009 0.000 0.203 26 R C 1.955 178.033 176.300 -0.370 0.000 1.012 26 R CA 0.446 56.278 56.100 -0.448 0.000 1.015 26 R CB 0.236 30.094 30.300 -0.737 0.000 0.938 26 R HN 0.181 nan 8.270 nan 0.000 0.472 27 L N -0.736 120.286 121.223 -0.336 0.000 2.731 27 L HA 0.281 4.627 4.340 0.009 0.000 0.240 27 L C 0.720 177.646 176.870 0.094 0.000 1.120 27 L CA 0.328 55.101 54.840 -0.112 0.000 0.913 27 L CB 0.604 42.610 42.059 -0.087 0.000 1.213 27 L HN 0.353 nan 8.230 nan 0.000 0.515 28 G N 0.939 109.754 108.800 0.024 0.000 2.147 28 G HA2 -0.294 3.671 3.960 0.009 0.000 0.244 28 G HA3 -0.294 3.671 3.960 0.009 0.000 0.244 28 G C 0.263 175.235 174.900 0.119 0.000 1.005 28 G CA 0.186 45.348 45.100 0.102 0.000 0.713 28 G HN 0.210 nan 8.290 nan 0.000 0.515 29 M N -0.266 119.273 119.600 -0.101 0.000 2.163 29 M HA 0.446 4.932 4.480 0.009 0.000 0.305 29 M C 0.891 177.128 176.300 -0.105 0.000 1.166 29 M CA 0.083 55.199 55.300 -0.307 0.000 1.132 29 M CB 0.736 33.100 32.600 -0.393 0.000 1.413 29 M HN 0.363 nan 8.290 nan 0.000 0.478 30 K N -0.207 120.136 120.400 -0.095 0.000 2.259 30 K HA 0.582 4.907 4.320 0.009 0.000 0.249 30 K C -1.324 175.258 176.600 -0.030 0.000 0.942 30 K CA -0.958 55.307 56.287 -0.036 0.000 0.816 30 K CB 1.433 33.927 32.500 -0.010 0.000 1.155 30 K HN 0.409 nan 8.250 nan 0.000 0.428 31 V N 4.654 124.564 119.914 -0.006 0.000 2.450 31 V HA -0.031 4.094 4.120 0.009 0.000 0.281 31 V C 1.373 177.481 176.094 0.023 0.000 1.019 31 V CA 0.039 62.347 62.300 0.014 0.000 1.062 31 V CB -0.134 31.702 31.823 0.021 0.000 0.979 31 V HN 0.751 nan 8.190 nan 0.000 0.477 32 L N 4.977 126.227 121.223 0.046 0.000 2.084 32 L HA 0.200 4.546 4.340 0.009 0.000 0.202 32 L C 1.117 178.007 176.870 0.034 0.000 1.074 32 L CA 1.015 55.875 54.840 0.034 0.000 0.757 32 L CB -0.161 41.922 42.059 0.040 0.000 0.918 32 L HN 0.805 nan 8.230 nan 0.000 0.444 33 R N -1.170 119.388 120.500 0.097 0.000 2.741 33 R HA 0.558 4.903 4.340 0.009 0.000 0.274 33 R C -1.577 174.848 176.300 0.208 0.000 1.029 33 R CA -1.013 55.142 56.100 0.093 0.000 0.880 33 R CB 1.300 31.599 30.300 -0.002 0.000 1.264 33 R HN -0.244 nan 8.270 nan 0.000 0.465 34 K N -0.187 120.320 120.400 0.178 0.000 2.395 34 K HA 0.468 4.793 4.320 0.009 0.000 0.247 34 K C -1.725 175.061 176.600 0.311 0.000 0.973 34 K CA -0.844 55.589 56.287 0.242 0.000 0.828 34 K CB 2.178 34.766 32.500 0.146 0.000 1.272 34 K HN 0.536 nan 8.250 nan 0.000 0.439 35 W N 3.075 124.459 121.300 0.139 0.000 2.534 35 W HA 0.207 4.870 4.660 0.005 0.000 0.292 35 W C -1.434 175.109 176.519 0.040 0.000 1.027 35 W CA -1.111 56.298 57.345 0.107 0.000 1.304 35 W CB 0.565 30.143 29.460 0.197 0.000 1.187 35 W HN 0.579 nan 8.180 nan 0.000 0.356 36 D N 2.378 122.965 120.400 0.312 0.000 2.304 36 D HA 0.465 5.110 4.640 0.009 0.000 0.250 36 D C -0.649 175.645 176.300 -0.011 0.000 1.107 36 D CA 0.185 54.259 54.000 0.124 0.000 0.885 36 D CB 1.585 42.468 40.800 0.139 0.000 1.192 36 D HN -0.001 nan 8.370 nan 0.000 0.436 37 V N 6.783 126.519 119.914 -0.297 0.000 2.383 37 V HA 0.228 4.353 4.120 0.009 0.000 0.261 37 V C -1.641 174.192 176.094 -0.436 0.000 0.987 37 V CA -0.954 61.059 62.300 -0.477 0.000 0.853 37 V CB 1.280 32.461 31.823 -1.069 0.000 1.095 37 V HN 0.575 nan 8.190 nan 0.000 0.461 38 P HA -0.059 nan 4.420 nan 0.000 0.229 38 P C 1.229 178.418 177.300 -0.185 0.000 1.160 38 P CA 0.796 63.803 63.100 -0.155 0.000 0.777 38 P CB 0.872 32.607 31.700 0.058 0.000 0.814 39 E N 0.595 120.707 120.200 -0.147 0.000 2.208 39 E HA -0.116 4.239 4.350 0.009 0.000 0.193 39 E C 0.841 177.373 176.600 -0.114 0.000 0.988 39 E CA 1.106 57.447 56.400 -0.098 0.000 0.828 39 E CB -0.426 29.240 29.700 -0.058 0.000 0.763 39 E HN 0.099 nan 8.360 nan 0.000 0.478 40 D N -0.523 119.780 120.400 -0.161 0.000 2.479 40 D HA 0.092 4.738 4.640 0.009 0.000 0.218 40 D C -0.454 175.772 176.300 -0.122 0.000 1.177 40 D CA -0.085 53.875 54.000 -0.067 0.000 0.830 40 D CB 0.537 41.410 40.800 0.122 0.000 1.014 40 D HN -0.069 nan 8.370 nan 0.000 0.503 41 K N 0.363 120.484 120.400 -0.465 0.000 3.244 41 K HA -0.222 4.103 4.320 0.009 0.000 0.270 41 K C -0.946 175.175 176.600 -0.798 0.000 1.016 41 K CA 0.551 56.248 56.287 -0.983 0.000 0.754 41 K CB -2.203 29.996 32.500 -0.503 0.000 1.326 41 K HN 0.546 nan 8.250 nan 0.000 0.465 42 Y N -4.578 115.319 120.300 -0.673 0.000 2.689 42 Y HA 0.749 5.303 4.550 0.007 0.000 0.333 42 Y C -0.603 175.388 175.900 0.151 0.000 1.208 42 Y CA -1.204 56.819 58.100 -0.128 0.000 1.055 42 Y CB 1.469 39.846 38.460 -0.139 0.000 1.304 42 Y HN -0.095 nan 8.280 nan 0.000 0.455 43 T N 3.055 117.846 114.554 0.394 0.000 2.916 43 T HA 0.586 4.941 4.350 0.009 0.000 0.298 43 T C -1.040 173.819 174.700 0.265 0.000 1.031 43 T CA -0.681 61.581 62.100 0.271 0.000 0.993 43 T CB 1.298 70.363 68.868 0.329 0.000 1.045 43 T HN 0.670 nan 8.240 nan 0.000 0.454 44 L N 2.525 123.857 121.223 0.182 0.000 2.322 44 L HA 0.828 5.173 4.340 0.009 0.000 0.279 44 L C -0.610 176.276 176.870 0.026 0.000 1.036 44 L CA -1.106 53.757 54.840 0.040 0.000 0.807 44 L CB 1.542 43.609 42.059 0.015 0.000 1.226 44 L HN 0.314 nan 8.230 nan 0.000 0.433 45 V N 2.313 122.131 119.914 -0.159 0.000 2.588 45 V HA 0.446 4.571 4.120 0.009 0.000 0.304 45 V C -0.765 175.141 176.094 -0.313 0.000 1.042 45 V CA -0.501 61.749 62.300 -0.083 0.000 0.877 45 V CB 1.911 33.714 31.823 -0.034 0.000 0.996 45 V HN 0.366 nan 8.190 nan 0.000 0.425 46 F N 4.865 124.795 119.950 -0.032 0.000 2.427 46 F HA 0.755 5.287 4.527 0.008 0.000 0.346 46 F C -0.175 175.575 175.800 -0.082 0.000 1.120 46 F CA -0.533 57.422 58.000 -0.075 0.000 1.033 46 F CB 1.538 40.505 39.000 -0.054 0.000 1.126 46 F HN 0.198 nan 8.300 nan 0.000 0.462 47 L N 2.378 123.605 121.223 0.007 0.000 2.381 47 L HA 0.956 5.301 4.340 0.009 0.000 0.268 47 L C 0.040 176.849 176.870 -0.101 0.000 0.997 47 L CA -0.218 54.580 54.840 -0.072 0.000 0.818 47 L CB 2.250 44.207 42.059 -0.170 0.000 1.310 47 L HN 0.784 nan 8.230 nan 0.000 0.416 48 G N 0.114 108.825 108.800 -0.148 0.000 2.430 48 G HA2 0.231 4.196 3.960 0.009 0.000 0.300 48 G HA3 0.231 4.196 3.960 0.009 0.000 0.300 48 G C -1.052 173.682 174.900 -0.277 0.000 1.330 48 G CA -0.451 44.513 45.100 -0.227 0.000 0.813 48 G HN 0.270 nan 8.290 nan 0.000 0.487 49 Y N 0.328 120.655 120.300 0.045 0.000 2.490 49 Y HA 0.455 5.011 4.550 0.010 0.000 0.281 49 Y C 1.627 177.544 175.900 0.028 0.000 1.174 49 Y CA 0.577 58.697 58.100 0.033 0.000 1.295 49 Y CB 0.698 39.177 38.460 0.032 0.000 1.062 49 Y HN 0.816 nan 8.280 nan 0.000 0.522 50 G N -1.327 107.549 108.800 0.127 0.000 2.600 50 G HA2 0.456 4.421 3.960 0.009 0.000 0.293 50 G HA3 0.456 4.421 3.960 0.009 0.000 0.293 50 G C -3.167 171.762 174.900 0.048 0.000 1.408 50 G CA -1.604 43.545 45.100 0.082 0.000 0.782 50 G HN -0.383 nan 8.290 nan 0.000 0.482 51 P HA 0.183 nan 4.420 nan 0.000 0.267 51 P C 0.559 177.867 177.300 0.012 0.000 1.200 51 P CA 0.079 63.184 63.100 0.008 0.000 0.772 51 P CB 0.880 32.579 31.700 -0.002 0.000 0.855 52 E N 0.942 121.136 120.200 -0.010 0.000 2.267 52 E HA -0.214 4.141 4.350 0.009 0.000 0.197 52 E C 1.366 177.968 176.600 0.003 0.000 0.998 52 E CA 1.384 57.783 56.400 -0.002 0.000 0.830 52 E CB -0.425 29.232 29.700 -0.071 0.000 0.751 52 E HN 0.423 nan 8.360 nan 0.000 0.491 53 M N -0.420 119.173 119.600 -0.011 0.000 2.229 53 M HA -0.107 4.378 4.480 0.009 0.000 0.264 53 M C 1.970 178.276 176.300 0.010 0.000 1.063 53 M CA 1.351 56.648 55.300 -0.006 0.000 1.114 53 M CB 0.227 32.818 32.600 -0.016 0.000 1.387 53 M HN 0.036 nan 8.290 nan 0.000 0.420 54 S N -3.120 112.592 115.700 0.019 0.000 2.733 54 S HA 0.388 4.863 4.470 0.009 0.000 0.247 54 S C 0.355 174.981 174.600 0.043 0.000 1.043 54 S CA -0.628 57.588 58.200 0.028 0.000 1.066 54 S CB 0.317 63.532 63.200 0.024 0.000 1.045 54 S HN 0.129 nan 8.310 nan 0.000 0.586 55 S N 1.057 116.790 115.700 0.054 0.000 2.599 55 S HA 0.656 5.131 4.470 0.009 0.000 0.287 55 S C -0.845 173.808 174.600 0.087 0.000 1.105 55 S CA -0.637 57.608 58.200 0.076 0.000 0.899 55 S CB 1.800 65.057 63.200 0.094 0.000 1.100 55 S HN 0.267 nan 8.310 nan 0.000 0.482 56 T N 2.159 116.773 114.554 0.100 0.000 2.767 56 T HA 0.600 4.956 4.350 0.009 0.000 0.288 56 T C 0.183 174.963 174.700 0.133 0.000 0.963 56 T CA -0.476 61.692 62.100 0.113 0.000 1.019 56 T CB 0.642 69.568 68.868 0.097 0.000 0.923 56 T HN 0.591 nan 8.240 nan 0.000 0.468 57 V N 1.765 121.774 119.914 0.159 0.000 3.145 57 V HA 0.844 4.969 4.120 0.009 0.000 0.311 57 V C -1.110 175.051 176.094 0.111 0.000 1.238 57 V CA -1.320 61.058 62.300 0.130 0.000 1.066 57 V CB 1.762 33.675 31.823 0.149 0.000 1.144 57 V HN 0.584 nan 8.190 nan 0.000 0.465 58 L N 1.715 122.938 121.223 0.000 0.000 2.287 58 L HA 0.596 4.942 4.340 0.009 0.000 0.287 58 L C -0.128 176.606 176.870 -0.228 0.000 1.022 58 L CA -0.092 54.674 54.840 -0.122 0.000 0.814 58 L CB 0.977 42.871 42.059 -0.275 0.000 1.217 58 L HN 1.007 nan 8.230 nan 0.000 0.420 59 E N 5.636 125.648 120.200 -0.313 0.000 2.109 59 E HA 0.381 4.736 4.350 0.009 0.000 0.278 59 E C -1.427 174.894 176.600 -0.465 0.000 0.954 59 E CA -0.537 55.483 56.400 -0.633 0.000 0.779 59 E CB 0.739 29.958 29.700 -0.801 0.000 1.093 59 E HN 0.670 nan 8.360 nan 0.000 0.401 60 L N 4.057 125.018 121.223 -0.437 0.000 2.289 60 L HA 0.368 4.713 4.340 0.009 0.000 0.285 60 L C -0.084 176.659 176.870 -0.212 0.000 1.049 60 L CA -0.600 54.070 54.840 -0.282 0.000 0.804 60 L CB 1.641 43.587 42.059 -0.190 0.000 1.195 60 L HN 0.527 nan 8.230 nan 0.000 0.428 61 T N 1.875 116.337 114.554 -0.153 0.000 2.779 61 T HA 0.314 4.669 4.350 0.009 0.000 0.280 61 T C -0.991 173.756 174.700 0.078 0.000 0.987 61 T CA -0.320 61.744 62.100 -0.060 0.000 0.966 61 T CB 0.873 69.645 68.868 -0.161 0.000 0.933 61 T HN 0.315 nan 8.240 nan 0.000 0.442 62 Y N 4.152 124.502 120.300 0.083 0.000 2.334 62 Y HA 0.412 4.973 4.550 0.019 0.000 0.336 62 Y C -0.323 175.732 175.900 0.258 0.000 0.960 62 Y CA -1.229 56.967 58.100 0.159 0.000 1.164 62 Y CB 0.656 39.197 38.460 0.135 0.000 1.155 62 Y HN 0.484 nan 8.280 nan 0.000 0.478 63 N N 6.164 124.671 118.700 -0.321 0.000 2.444 63 N HA 0.079 4.825 4.740 0.009 0.000 0.271 63 N C -1.008 174.134 175.510 -0.613 0.000 1.069 63 N CA -0.198 52.687 53.050 -0.275 0.000 0.965 63 N CB 0.672 39.121 38.487 -0.064 0.000 1.092 63 N HN 0.752 nan 8.380 nan 0.000 0.476 64 Y N 0.724 120.698 120.300 -0.542 0.000 2.804 64 Y HA -0.086 4.471 4.550 0.012 0.000 0.338 64 Y C 1.821 177.595 175.900 -0.211 0.000 1.252 64 Y CA 0.195 58.083 58.100 -0.355 0.000 1.576 64 Y CB 0.151 38.567 38.460 -0.074 0.000 1.223 64 Y HN 0.860 nan 8.280 nan 0.000 0.536 65 G N 2.035 110.839 108.800 0.008 0.000 2.225 65 G HA2 -0.294 3.671 3.960 0.009 0.000 0.254 65 G HA3 -0.294 3.671 3.960 0.009 0.000 0.254 65 G C -0.242 174.659 174.900 0.001 0.000 0.988 65 G CA -0.020 45.111 45.100 0.052 0.000 0.625 65 G HN 0.502 nan 8.290 nan 0.000 0.527 66 V N 2.332 122.201 119.914 -0.074 0.000 2.408 66 V HA 0.541 4.666 4.120 0.009 0.000 0.267 66 V C 1.348 177.415 176.094 -0.045 0.000 1.047 66 V CA 0.910 63.135 62.300 -0.124 0.000 0.937 66 V CB 1.169 32.874 31.823 -0.198 0.000 0.999 66 V HN 0.713 nan 8.190 nan 0.000 0.472 67 T N -0.289 114.227 114.554 -0.064 0.000 3.084 67 T HA 0.301 4.656 4.350 0.009 0.000 0.270 67 T C 0.367 175.055 174.700 -0.020 0.000 1.008 67 T CA 0.075 62.199 62.100 0.040 0.000 0.900 67 T CB 0.358 69.255 68.868 0.049 0.000 1.084 67 T HN 0.551 nan 8.240 nan 0.000 0.538 68 S N -0.138 115.433 115.700 -0.216 0.000 2.535 68 S HA 0.674 5.149 4.470 0.009 0.000 0.272 68 S C -2.346 171.956 174.600 -0.497 0.000 1.149 68 S CA -0.702 57.387 58.200 -0.186 0.000 0.888 68 S CB 1.123 64.251 63.200 -0.120 0.000 1.110 68 S HN 0.329 nan 8.310 nan 0.000 0.463 69 Y N 2.306 122.553 120.300 -0.089 0.000 2.457 69 Y HA 0.494 5.047 4.550 0.006 0.000 0.343 69 Y C 0.018 175.728 175.900 -0.316 0.000 0.994 69 Y CA -0.885 57.100 58.100 -0.191 0.000 1.031 69 Y CB 1.783 40.113 38.460 -0.217 0.000 1.246 69 Y HN 0.741 nan 8.280 nan 0.000 0.449 70 K N 2.701 123.012 120.400 -0.148 0.000 2.098 70 K HA 0.528 4.853 4.320 0.009 0.000 0.258 70 K C -1.195 175.244 176.600 -0.268 0.000 0.973 70 K CA -0.661 55.531 56.287 -0.157 0.000 0.898 70 K CB 1.157 33.630 32.500 -0.045 0.000 1.057 70 K HN 0.711 nan 8.250 nan 0.000 0.447 71 H N 1.258 120.327 119.070 -0.001 0.000 2.529 71 H HA 0.133 4.693 4.556 0.007 0.000 0.348 71 H C -0.762 174.596 175.328 0.050 0.000 1.152 71 H CA -0.699 55.359 56.048 0.017 0.000 1.202 71 H CB 1.851 31.607 29.762 -0.010 0.000 1.562 71 H HN 0.840 nan 8.280 nan 0.000 0.515 72 D N 0.054 120.568 120.400 0.190 0.000 2.451 72 D HA 0.050 4.695 4.640 0.009 0.000 0.259 72 D C 0.032 176.419 176.300 0.146 0.000 1.201 72 D CA -0.539 53.543 54.000 0.137 0.000 1.028 72 D CB 0.919 41.789 40.800 0.117 0.000 1.095 72 D HN 0.497 nan 8.370 nan 0.000 0.539 73 E N -0.931 119.323 120.200 0.090 0.000 2.511 73 E HA 0.391 4.746 4.350 0.009 0.000 0.214 73 E C -0.001 176.625 176.600 0.043 0.000 1.062 73 E CA -0.422 56.011 56.400 0.055 0.000 1.213 73 E CB 0.614 30.325 29.700 0.019 0.000 1.214 73 E HN 0.498 nan 8.360 nan 0.000 0.441 74 A N 0.475 123.347 122.820 0.087 0.000 2.050 74 A HA 0.057 4.382 4.320 0.009 0.000 0.214 74 A C 0.397 178.046 177.584 0.109 0.000 1.577 74 A CA -0.112 51.974 52.037 0.082 0.000 0.752 74 A CB -0.264 18.792 19.000 0.093 0.000 1.220 74 A HN 0.379 nan 8.150 nan 0.000 0.543 75 Y N 1.689 122.031 120.300 0.071 0.000 2.712 75 Y HA 0.357 4.912 4.550 0.007 0.000 0.333 75 Y C 1.228 177.181 175.900 0.088 0.000 1.225 75 Y CA -0.007 58.144 58.100 0.084 0.000 1.499 75 Y CB 0.576 39.125 38.460 0.147 0.000 1.288 75 Y HN 0.201 nan 8.280 nan 0.000 0.575 76 G N 4.331 112.664 108.800 -0.778 0.000 2.695 76 G HA2 0.155 4.120 3.960 0.009 0.000 0.219 76 G HA3 0.155 4.120 3.960 0.009 0.000 0.219 76 G C -0.234 174.239 174.900 -0.712 0.000 1.295 76 G CA 0.784 45.499 45.100 -0.641 0.000 0.882 76 G HN 0.941 nan 8.290 nan 0.000 0.570 77 H N -2.155 116.511 119.070 -0.673 0.000 2.894 77 H HA 0.365 4.926 4.556 0.008 0.000 0.282 77 H C -1.910 173.477 175.328 0.099 0.000 1.448 77 H CA -0.960 55.005 56.048 -0.138 0.000 1.158 77 H CB 0.548 30.422 29.762 0.186 0.000 1.818 77 H HN 0.213 nan 8.280 nan 0.000 0.493 78 I N 1.099 121.945 120.570 0.460 0.000 2.460 78 I HA 0.563 4.738 4.170 0.009 0.000 0.298 78 I C 0.028 176.374 176.117 0.382 0.000 0.989 78 I CA -0.602 60.924 61.300 0.378 0.000 1.173 78 I CB 1.562 39.753 38.000 0.317 0.000 1.338 78 I HN 0.737 nan 8.210 nan 0.000 0.456 79 A N 7.553 130.546 122.820 0.289 0.000 2.318 79 A HA 0.810 5.135 4.320 0.009 0.000 0.324 79 A C -0.769 176.877 177.584 0.104 0.000 1.170 79 A CA -0.457 51.665 52.037 0.141 0.000 0.810 79 A CB 0.639 19.712 19.000 0.120 0.000 1.198 79 A HN 0.610 nan 8.150 nan 0.000 0.484 80 I N 2.043 122.641 120.570 0.047 0.000 2.433 80 I HA 0.456 4.631 4.170 0.009 0.000 0.292 80 I C 0.777 176.864 176.117 -0.049 0.000 1.001 80 I CA -0.639 60.689 61.300 0.047 0.000 1.119 80 I CB 2.239 40.310 38.000 0.119 0.000 1.289 80 I HN 0.734 nan 8.210 nan 0.000 0.438 81 G N 5.322 114.081 108.800 -0.070 0.000 2.353 81 G HA2 0.556 4.522 3.960 0.009 0.000 0.284 81 G HA3 0.556 4.522 3.960 0.009 0.000 0.284 81 G C -0.700 174.122 174.900 -0.130 0.000 1.172 81 G CA -0.160 44.884 45.100 -0.093 0.000 0.854 81 G HN 0.349 nan 8.290 nan 0.000 0.485 82 V N 1.785 121.632 119.914 -0.112 0.000 3.040 82 V HA 0.323 4.449 4.120 0.009 0.000 0.312 82 V C 0.625 176.673 176.094 -0.077 0.000 1.115 82 V CA -0.582 61.653 62.300 -0.108 0.000 0.998 82 V CB 2.256 34.018 31.823 -0.102 0.000 1.042 82 V HN 0.919 nan 8.190 nan 0.000 0.433 83 E N 0.712 120.872 120.200 -0.066 0.000 2.190 83 E HA 0.022 4.377 4.350 0.009 0.000 0.191 83 E C -0.262 176.319 176.600 -0.032 0.000 0.978 83 E CA 0.667 57.041 56.400 -0.042 0.000 0.839 83 E CB 0.433 30.110 29.700 -0.039 0.000 0.787 83 E HN 0.587 nan 8.360 nan 0.000 0.473 84 D N -0.265 120.112 120.400 -0.039 0.000 2.375 84 D HA 0.078 4.723 4.640 0.009 0.000 0.241 84 D C 0.482 176.756 176.300 -0.044 0.000 1.361 84 D CA -0.191 53.789 54.000 -0.032 0.000 0.995 84 D CB 1.574 42.360 40.800 -0.024 0.000 1.312 84 D HN -0.233 nan 8.370 nan 0.000 0.576 85 V N 4.278 124.159 119.914 -0.054 0.000 2.323 85 V HA -0.142 3.983 4.120 0.009 0.000 0.244 85 V C 2.404 178.461 176.094 -0.062 0.000 1.041 85 V CA 1.282 63.537 62.300 -0.075 0.000 1.025 85 V CB -0.265 31.492 31.823 -0.110 0.000 0.656 85 V HN 0.480 nan 8.190 nan 0.000 0.451 86 K N -0.074 120.296 120.400 -0.049 0.000 2.103 86 K HA -0.256 4.069 4.320 0.009 0.000 0.207 86 K C 2.208 178.790 176.600 -0.031 0.000 1.048 86 K CA 1.753 58.015 56.287 -0.041 0.000 0.930 86 K CB -0.131 32.350 32.500 -0.031 0.000 0.716 86 K HN 0.364 nan 8.250 nan 0.000 0.444 87 E N 1.087 121.270 120.200 -0.027 0.000 2.072 87 E HA -0.148 4.207 4.350 0.009 0.000 0.191 87 E C 1.738 178.327 176.600 -0.018 0.000 0.985 87 E CA 0.706 57.094 56.400 -0.019 0.000 0.801 87 E CB -0.141 29.548 29.700 -0.018 0.000 0.750 87 E HN 0.079 nan 8.360 nan 0.000 0.452 88 L N -0.304 120.902 121.223 -0.028 0.000 2.093 88 L HA -0.082 4.263 4.340 0.009 0.000 0.208 88 L C 2.136 178.994 176.870 -0.020 0.000 1.085 88 L CA 1.328 56.151 54.840 -0.029 0.000 0.755 88 L CB -0.573 41.459 42.059 -0.045 0.000 0.904 88 L HN 0.079 nan 8.230 nan 0.000 0.435 89 V N -0.031 119.868 119.914 -0.025 0.000 2.307 89 V HA -0.265 3.860 4.120 0.009 0.000 0.245 89 V C 2.810 178.904 176.094 -0.000 0.000 1.045 89 V CA 1.541 63.833 62.300 -0.014 0.000 1.024 89 V CB -1.363 30.440 31.823 -0.033 0.000 0.651 89 V HN 0.580 nan 8.190 nan 0.000 0.449 90 A N 0.100 122.916 122.820 -0.007 0.000 1.917 90 A HA -0.359 3.966 4.320 0.009 0.000 0.219 90 A C 2.034 179.624 177.584 0.010 0.000 1.182 90 A CA 2.585 54.620 52.037 -0.004 0.000 0.633 90 A CB -0.769 18.225 19.000 -0.009 0.000 0.819 90 A HN 0.631 nan 8.150 nan 0.000 0.448 91 D N -1.518 118.897 120.400 0.025 0.000 2.097 91 D HA -0.127 4.519 4.640 0.009 0.000 0.197 91 D C 1.933 178.315 176.300 0.137 0.000 0.984 91 D CA 1.560 55.604 54.000 0.072 0.000 0.826 91 D CB -0.190 40.647 40.800 0.060 0.000 0.973 91 D HN 0.333 nan 8.370 nan 0.000 0.460 92 M N 0.039 119.686 119.600 0.079 0.000 2.089 92 M HA -0.193 4.292 4.480 0.009 0.000 0.257 92 M C 2.240 178.605 176.300 0.108 0.000 1.071 92 M CA 1.643 56.996 55.300 0.089 0.000 1.096 92 M CB -0.119 32.512 32.600 0.052 0.000 1.330 92 M HN -0.063 nan 8.290 nan 0.000 0.403 93 R N 0.176 120.712 120.500 0.060 0.000 2.115 93 R HA -0.177 4.168 4.340 0.009 0.000 0.230 93 R C 2.023 178.325 176.300 0.003 0.000 1.111 93 R CA 1.630 57.751 56.100 0.035 0.000 0.976 93 R CB -0.289 30.020 30.300 0.015 0.000 0.870 93 R HN 0.388 nan 8.270 nan 0.000 0.445 94 K N -0.518 119.864 120.400 -0.030 0.000 2.504 94 K HA -0.133 4.192 4.320 0.009 0.000 0.195 94 K C -0.005 176.381 176.600 -0.355 0.000 1.036 94 K CA 1.322 57.511 56.287 -0.163 0.000 0.984 94 K CB 0.089 32.486 32.500 -0.173 0.000 0.788 94 K HN 0.410 nan 8.250 nan 0.000 0.488 95 H N 0.226 119.303 119.070 0.012 0.000 2.512 95 H HA 0.162 4.725 4.556 0.011 0.000 0.276 95 H C -1.005 174.344 175.328 0.034 0.000 1.126 95 H CA -0.026 56.034 56.048 0.020 0.000 1.060 95 H CB 0.660 30.431 29.762 0.015 0.000 1.646 95 H HN 0.345 nan 8.280 nan 0.000 0.571 96 D N -0.308 120.142 120.400 0.084 0.000 2.837 96 D HA -0.155 4.491 4.640 0.009 0.000 0.230 96 D C -0.713 175.640 176.300 0.087 0.000 1.152 96 D CA 0.454 54.494 54.000 0.067 0.000 0.736 96 D CB -1.235 39.595 40.800 0.050 0.000 1.084 96 D HN 0.167 nan 8.370 nan 0.000 0.429 97 V N 0.346 120.332 119.914 0.120 0.000 2.455 97 V HA 0.290 4.416 4.120 0.009 0.000 0.273 97 V C -1.622 174.523 176.094 0.084 0.000 1.045 97 V CA -1.272 61.110 62.300 0.136 0.000 0.976 97 V CB 0.863 32.822 31.823 0.226 0.000 0.993 97 V HN -0.012 nan 8.190 nan 0.000 0.475 98 P HA 0.172 nan 4.420 nan 0.000 0.267 98 P C -0.695 176.647 177.300 0.069 0.000 1.209 98 P CA -0.015 63.107 63.100 0.037 0.000 0.763 98 P CB 0.245 31.942 31.700 -0.005 0.000 0.816 99 I N 3.273 123.890 120.570 0.079 0.000 2.312 99 I HA 0.146 4.321 4.170 0.009 0.000 0.290 99 I C 1.197 177.396 176.117 0.137 0.000 1.008 99 I CA -0.040 61.322 61.300 0.103 0.000 1.226 99 I CB 0.937 38.977 38.000 0.066 0.000 1.371 99 I HN 0.353 nan 8.210 nan 0.000 0.468 100 D N 5.009 125.541 120.400 0.219 0.000 2.149 100 D HA -0.091 4.554 4.640 0.009 0.000 0.206 100 D C -0.388 176.090 176.300 0.296 0.000 0.967 100 D CA 1.405 55.561 54.000 0.260 0.000 0.848 100 D CB 0.478 41.502 40.800 0.375 0.000 0.998 100 D HN 0.461 nan 8.370 nan 0.000 0.474 101 Y N -0.102 120.310 120.300 0.187 0.000 2.544 101 Y HA 0.439 4.994 4.550 0.008 0.000 0.342 101 Y C -1.916 174.063 175.900 0.131 0.000 1.062 101 Y CA -1.120 57.076 58.100 0.160 0.000 1.023 101 Y CB 1.599 40.186 38.460 0.212 0.000 1.308 101 Y HN -0.181 nan 8.280 nan 0.000 0.457 102 E N 5.063 124.773 120.200 -0.818 0.000 2.334 102 E HA 0.193 4.548 4.350 0.009 0.000 0.280 102 E C -1.512 174.603 176.600 -0.809 0.000 0.899 102 E CA -0.744 55.258 56.400 -0.663 0.000 0.813 102 E CB 0.901 30.444 29.700 -0.261 0.000 1.318 102 E HN 0.794 nan 8.360 nan 0.000 0.399 103 D N 2.741 122.688 120.400 -0.756 0.000 2.372 103 D HA -0.032 4.614 4.640 0.009 0.000 0.243 103 D C 0.563 176.794 176.300 -0.114 0.000 1.297 103 D CA 0.092 53.919 54.000 -0.289 0.000 0.958 103 D CB 0.823 41.642 40.800 0.032 0.000 1.114 103 D HN 0.410 nan 8.370 nan 0.000 0.496 104 E N -1.094 119.101 120.200 -0.008 0.000 2.250 104 E HA -0.028 4.327 4.350 0.009 0.000 0.192 104 E C 1.891 178.500 176.600 0.015 0.000 0.986 104 E CA 0.927 57.328 56.400 0.001 0.000 0.849 104 E CB -0.062 29.651 29.700 0.023 0.000 0.797 104 E HN 0.530 nan 8.360 nan 0.000 0.482 105 S N -0.483 115.244 115.700 0.045 0.000 2.489 105 S HA 0.115 4.590 4.470 0.009 0.000 0.228 105 S C 1.806 176.442 174.600 0.060 0.000 0.995 105 S CA 0.382 58.616 58.200 0.056 0.000 0.934 105 S CB -0.041 63.208 63.200 0.080 0.000 0.771 105 S HN 0.352 nan 8.310 nan 0.000 0.522 106 G N 0.688 109.515 108.800 0.045 0.000 2.136 106 G HA2 -0.308 3.657 3.960 0.009 0.000 0.242 106 G HA3 -0.308 3.657 3.960 0.009 0.000 0.242 106 G C 0.195 175.136 174.900 0.068 0.000 0.989 106 G CA 0.318 45.434 45.100 0.025 0.000 0.682 106 G HN 0.626 nan 8.290 nan 0.000 0.522 107 F N 0.228 120.157 119.950 -0.036 0.000 2.317 107 F HA 0.630 5.163 4.527 0.011 0.000 0.293 107 F C 1.065 176.838 175.800 -0.045 0.000 1.085 107 F CA 1.258 59.241 58.000 -0.028 0.000 1.390 107 F CB 0.240 39.237 39.000 -0.005 0.000 1.077 107 F HN 0.250 nan 8.300 nan 0.000 0.517 108 M N 0.550 119.983 119.600 -0.279 0.000 2.484 108 M HA 0.604 5.089 4.480 0.009 0.000 0.289 108 M C -2.065 174.076 176.300 -0.266 0.000 1.206 108 M CA -0.567 54.484 55.300 -0.416 0.000 0.892 108 M CB 2.176 34.608 32.600 -0.280 0.000 1.712 108 M HN 0.008 nan 8.290 nan 0.000 0.462 109 A N 2.851 125.476 122.820 -0.324 0.000 2.594 109 A HA 0.816 5.141 4.320 0.009 0.000 0.295 109 A C -2.322 175.084 177.584 -0.296 0.000 1.071 109 A CA -0.497 51.405 52.037 -0.224 0.000 0.685 109 A CB 1.398 20.294 19.000 -0.174 0.000 1.285 109 A HN 0.764 nan 8.150 nan 0.000 0.405 110 F N 0.939 120.936 119.950 0.078 0.000 2.467 110 F HA 0.579 5.110 4.527 0.007 0.000 0.336 110 F C 0.438 176.322 175.800 0.141 0.000 1.123 110 F CA -0.363 57.707 58.000 0.117 0.000 0.964 110 F CB 2.397 41.493 39.000 0.159 0.000 1.136 110 F HN 0.621 nan 8.300 nan 0.000 0.447 111 V N 1.267 121.364 119.914 0.304 0.000 3.074 111 V HA 0.859 4.984 4.120 0.009 0.000 0.314 111 V C -1.192 175.005 176.094 0.171 0.000 1.117 111 V CA -0.972 61.459 62.300 0.219 0.000 1.014 111 V CB 1.855 33.783 31.823 0.175 0.000 1.057 111 V HN 0.387 nan 8.190 nan 0.000 0.438 112 V N 3.057 122.984 119.914 0.021 0.000 2.448 112 V HA 0.444 4.569 4.120 0.009 0.000 0.295 112 V C -0.284 175.620 176.094 -0.317 0.000 1.025 112 V CA -0.332 61.844 62.300 -0.206 0.000 0.859 112 V CB 1.281 32.918 31.823 -0.311 0.000 0.988 112 V HN 1.197 nan 8.190 nan 0.000 0.431 113 D N 6.082 126.226 120.400 -0.428 0.000 2.398 113 D HA 0.230 4.875 4.640 0.009 0.000 0.247 113 D C -1.899 174.068 176.300 -0.555 0.000 1.227 113 D CA -1.824 51.632 54.000 -0.906 0.000 0.980 113 D CB 1.058 41.487 40.800 -0.617 0.000 1.106 113 D HN 0.215 nan 8.370 nan 0.000 0.493 114 P HA -0.064 nan 4.420 nan 0.000 0.218 114 P C 0.562 177.817 177.300 -0.075 0.000 1.149 114 P CA 1.119 64.087 63.100 -0.221 0.000 0.817 114 P CB 0.174 31.799 31.700 -0.125 0.000 0.785 115 D N -2.032 118.377 120.400 0.015 0.000 2.348 115 D HA 0.078 4.723 4.640 0.009 0.000 0.211 115 D C 1.375 177.690 176.300 0.025 0.000 0.998 115 D CA 1.095 55.158 54.000 0.107 0.000 0.873 115 D CB 0.184 41.163 40.800 0.298 0.000 0.925 115 D HN 0.193 nan 8.370 nan 0.000 0.524 116 G N 0.594 109.298 108.800 -0.160 0.000 2.168 116 G HA2 -0.231 3.735 3.960 0.009 0.000 0.197 116 G HA3 -0.231 3.735 3.960 0.009 0.000 0.197 116 G C -0.111 174.321 174.900 -0.781 0.000 0.997 116 G CA -0.536 44.307 45.100 -0.428 0.000 0.658 116 G HN 0.213 nan 8.290 nan 0.000 0.513 117 Y N 0.002 120.116 120.300 -0.310 0.000 2.336 117 Y HA 0.567 5.120 4.550 0.005 0.000 0.331 117 Y C 0.906 176.709 175.900 -0.161 0.000 1.211 117 Y CA -0.377 57.645 58.100 -0.130 0.000 1.346 117 Y CB 0.426 38.997 38.460 0.185 0.000 1.271 117 Y HN 0.190 nan 8.280 nan 0.000 0.538 118 Y N 2.754 123.203 120.300 0.248 0.000 2.299 118 Y HA 0.363 4.921 4.550 0.012 0.000 0.326 118 Y C -0.068 176.036 175.900 0.339 0.000 1.164 118 Y CA -0.524 57.720 58.100 0.240 0.000 1.234 118 Y CB 0.716 39.287 38.460 0.184 0.000 1.219 118 Y HN 0.241 nan 8.280 nan 0.000 0.497 119 I N 2.796 123.637 120.570 0.451 0.000 2.436 119 I HA 0.228 4.403 4.170 0.009 0.000 0.289 119 I C -0.394 175.799 176.117 0.127 0.000 1.010 119 I CA -0.925 60.568 61.300 0.322 0.000 1.098 119 I CB 1.631 39.806 38.000 0.291 0.000 1.266 119 I HN 0.659 nan 8.210 nan 0.000 0.434 120 E N 6.715 126.841 120.200 -0.122 0.000 2.200 120 E HA 0.505 4.861 4.350 0.009 0.000 0.283 120 E C -1.329 175.059 176.600 -0.354 0.000 1.015 120 E CA -0.563 55.454 56.400 -0.639 0.000 0.819 120 E CB 1.195 30.333 29.700 -0.937 0.000 1.081 120 E HN 0.482 nan 8.360 nan 0.000 0.397 121 L N 6.015 127.009 121.223 -0.381 0.000 2.282 121 L HA 0.474 4.819 4.340 0.009 0.000 0.288 121 L C -0.527 176.130 176.870 -0.355 0.000 1.033 121 L CA -0.649 54.037 54.840 -0.257 0.000 0.807 121 L CB 0.822 42.777 42.059 -0.173 0.000 1.209 121 L HN 0.451 nan 8.230 nan 0.000 0.423 122 L N 2.769 123.803 121.223 -0.315 0.000 2.408 122 L HA 0.375 4.720 4.340 0.009 0.000 0.268 122 L C -0.207 176.507 176.870 -0.260 0.000 0.986 122 L CA -0.654 53.924 54.840 -0.437 0.000 0.820 122 L CB 2.348 44.151 42.059 -0.427 0.000 1.303 122 L HN 0.514 nan 8.230 nan 0.000 0.411 123 N N 1.395 119.957 118.700 -0.230 0.000 2.434 123 N HA -0.073 4.673 4.740 0.009 0.000 0.268 123 N C 0.933 176.459 175.510 0.026 0.000 1.256 123 N CA 0.221 53.251 53.050 -0.035 0.000 0.914 123 N CB 0.786 39.327 38.487 0.090 0.000 1.088 123 N HN 0.676 nan 8.380 nan 0.000 0.478 124 E N 3.564 123.762 120.200 -0.003 0.000 2.072 124 E HA -0.271 4.085 4.350 0.009 0.000 0.191 124 E C 1.494 178.124 176.600 0.049 0.000 0.985 124 E CA 0.981 57.388 56.400 0.012 0.000 0.801 124 E CB 0.114 29.801 29.700 -0.022 0.000 0.750 124 E HN 0.648 nan 8.360 nan 0.000 0.452 125 K N -0.173 120.252 120.400 0.042 0.000 2.000 125 K HA -0.203 4.122 4.320 0.009 0.000 0.218 125 K C 2.061 178.702 176.600 0.069 0.000 1.053 125 K CA 2.390 58.703 56.287 0.043 0.000 0.946 125 K CB -0.307 32.212 32.500 0.031 0.000 0.723 125 K HN 0.109 nan 8.250 nan 0.000 0.446 126 T N 1.224 115.846 114.554 0.113 0.000 2.720 126 T HA -0.202 4.153 4.350 0.009 0.000 0.268 126 T C 1.716 176.502 174.700 0.144 0.000 1.037 126 T CA 1.710 63.879 62.100 0.114 0.000 1.144 126 T CB -0.239 68.741 68.868 0.187 0.000 0.864 126 T HN 0.279 nan 8.240 nan 0.000 0.444 127 M N 0.953 120.737 119.600 0.306 0.000 2.080 127 M HA -0.007 4.478 4.480 0.009 0.000 0.260 127 M C 1.940 178.320 176.300 0.133 0.000 1.068 127 M CA 1.657 57.138 55.300 0.301 0.000 1.109 127 M CB -0.497 32.252 32.600 0.249 0.000 1.342 127 M HN 0.058 nan 8.290 nan 0.000 0.405 128 M N -0.582 119.073 119.600 0.090 0.000 2.200 128 M HA -0.094 4.391 4.480 0.009 0.000 0.265 128 M C 1.985 178.307 176.300 0.036 0.000 1.066 128 M CA 1.506 56.838 55.300 0.054 0.000 1.127 128 M CB -1.409 31.214 32.600 0.039 0.000 1.379 128 M HN 0.376 nan 8.290 nan 0.000 0.420 129 E N 0.386 120.604 120.200 0.030 0.000 2.051 129 E HA -0.235 4.120 4.350 0.009 0.000 0.192 129 E C 2.019 178.620 176.600 0.001 0.000 0.991 129 E CA 1.321 57.727 56.400 0.010 0.000 0.799 129 E CB -0.108 29.593 29.700 0.002 0.000 0.748 129 E HN 0.230 nan 8.360 nan 0.000 0.449 130 K N 1.254 121.650 120.400 -0.006 0.000 2.097 130 K HA -0.096 4.229 4.320 0.009 0.000 0.206 130 K C 1.781 178.384 176.600 0.005 0.000 1.049 130 K CA 1.458 57.732 56.287 -0.022 0.000 0.933 130 K CB -0.323 32.139 32.500 -0.063 0.000 0.717 130 K HN 0.097 nan 8.250 nan 0.000 0.442 131 A N 0.581 123.417 122.820 0.028 0.000 1.898 131 A HA -0.136 4.189 4.320 0.009 0.000 0.216 131 A C 2.159 179.756 177.584 0.022 0.000 1.181 131 A CA 1.728 53.785 52.037 0.033 0.000 0.620 131 A CB -0.585 18.443 19.000 0.047 0.000 0.819 131 A HN 0.585 nan 8.150 nan 0.000 0.442 132 E N -0.300 119.911 120.200 0.018 0.000 2.152 132 E HA -0.003 4.352 4.350 0.009 0.000 0.192 132 E C 2.019 178.624 176.600 0.007 0.000 0.983 132 E CA 0.751 57.159 56.400 0.013 0.000 0.818 132 E CB -0.179 29.528 29.700 0.012 0.000 0.758 132 E HN 0.536 nan 8.360 nan 0.000 0.467 133 A N 1.232 124.054 122.820 0.003 0.000 1.897 133 A HA -0.174 4.151 4.320 0.009 0.000 0.215 133 A C 1.756 179.340 177.584 0.000 0.000 1.181 133 A CA 1.635 53.670 52.037 -0.002 0.000 0.620 133 A CB -0.400 18.594 19.000 -0.009 0.000 0.821 133 A HN 0.225 nan 8.150 nan 0.000 0.443 134 D N -0.166 120.235 120.400 0.002 0.000 2.097 134 D HA -0.153 4.492 4.640 0.009 0.000 0.195 134 D C 2.027 178.332 176.300 0.008 0.000 0.989 134 D CA 1.464 55.467 54.000 0.005 0.000 0.827 134 D CB -0.400 40.406 40.800 0.010 0.000 0.966 134 D HN 0.464 nan 8.370 nan 0.000 0.456 135 M N 0.254 119.861 119.600 0.011 0.000 2.159 135 M HA -0.147 4.338 4.480 0.009 0.000 0.263 135 M C 2.036 178.341 176.300 0.008 0.000 1.063 135 M CA 1.330 56.637 55.300 0.011 0.000 1.110 135 M CB -0.119 32.489 32.600 0.014 0.000 1.374 135 M HN -0.063 nan 8.290 nan 0.000 0.411 136 K N -0.060 120.344 120.400 0.006 0.000 2.057 136 K HA -0.183 4.142 4.320 0.009 0.000 0.206 136 K C 1.903 178.505 176.600 0.003 0.000 1.050 136 K CA 1.291 57.580 56.287 0.004 0.000 0.935 136 K CB -0.172 32.330 32.500 0.003 0.000 0.715 136 K HN 0.366 nan 8.250 nan 0.000 0.439 137 E N 1.154 121.356 120.200 0.003 0.000 2.106 137 E HA -0.189 4.166 4.350 0.009 0.000 0.192 137 E C 1.530 178.132 176.600 0.003 0.000 0.984 137 E CA 1.112 57.513 56.400 0.002 0.000 0.806 137 E CB 0.251 29.951 29.700 0.000 0.000 0.750 137 E HN 0.283 nan 8.360 nan 0.000 0.458 138 Q N -1.219 118.584 119.800 0.005 0.000 2.360 138 Q HA 0.138 4.483 4.340 0.009 0.000 0.202 138 Q C 0.666 176.670 176.000 0.006 0.000 0.915 138 Q CA 0.378 56.184 55.803 0.006 0.000 0.943 138 Q CB 1.128 29.871 28.738 0.008 0.000 1.064 138 Q HN 0.427 nan 8.270 nan 0.000 0.511 139 G N 1.445 110.248 108.800 0.006 0.000 2.147 139 G HA2 -0.292 3.673 3.960 0.009 0.000 0.244 139 G HA3 -0.292 3.673 3.960 0.009 0.000 0.244 139 G C 0.694 175.598 174.900 0.007 0.000 1.005 139 G CA 0.741 45.844 45.100 0.005 0.000 0.713 139 G HN 0.446 nan 8.290 nan 0.000 0.515 140 T N -3.737 110.821 114.554 0.008 0.000 3.054 140 T HA 0.746 5.102 4.350 0.009 0.000 0.255 140 T C 0.927 175.633 174.700 0.009 0.000 1.035 140 T CA 1.213 63.319 62.100 0.009 0.000 0.941 140 T CB 0.847 69.722 68.868 0.011 0.000 1.026 140 T HN 1.745 nan 8.240 nan 0.000 0.533 141 A N 0.000 122.825 122.820 0.008 0.000 2.254 141 A HA 0.000 4.325 4.320 0.009 0.000 0.244 141 A CA 0.000 52.042 52.037 0.008 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