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 1jsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNKLSLLLK DAGISLTDHQ KNQLIAYVNM LHKWNXXXXX XXXXXXXEML DATA SEQUENCE VRHILDSIVV APYLQGERFI DVGTGPGLPG IPLSIVRPEA HFTLLDSLGK DATA SEQUENCE RVRFLRQVQH ELKLENIEPV QSRVEEFPSE PPFDGVISRA FASLNDMVSW DATA SEQUENCE CHHLPGEQGR FYALKGQMPE DEIALLPEEY QVESVVKLQV PXXDGERHLV DATA SEQUENCE VIKANKI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 2 L N -0.066 121.116 121.223 -0.068 0.000 2.592 2 L HA 0.479 4.818 4.340 -0.002 0.000 0.227 2 L C 0.846 177.689 176.870 -0.045 0.000 1.127 2 L CA 0.829 55.640 54.840 -0.047 0.000 0.884 2 L CB -1.408 40.628 42.059 -0.038 0.000 1.065 2 L HN 0.226 nan 8.230 nan 0.000 0.457 3 N N 1.154 119.819 118.700 -0.059 0.000 2.171 3 N HA -0.115 4.624 4.740 -0.002 0.000 0.184 3 N C 1.536 177.025 175.510 -0.036 0.000 1.021 3 N CA 1.193 54.214 53.050 -0.048 0.000 0.854 3 N CB -0.191 38.260 38.487 -0.060 0.000 0.994 3 N HN 0.272 nan 8.380 nan 0.000 0.426 4 K N 0.921 121.298 120.400 -0.039 0.000 2.009 4 K HA -0.007 4.312 4.320 -0.002 0.000 0.210 4 K C 1.900 178.487 176.600 -0.022 0.000 1.049 4 K CA 0.842 57.112 56.287 -0.027 0.000 0.929 4 K CB -0.731 31.752 32.500 -0.028 0.000 0.714 4 K HN 0.116 nan 8.250 nan 0.000 0.440 5 L N 0.409 121.618 121.223 -0.024 0.000 2.043 5 L HA -0.263 4.076 4.340 -0.002 0.000 0.212 5 L C 2.533 179.392 176.870 -0.018 0.000 1.075 5 L CA 1.572 56.400 54.840 -0.020 0.000 0.752 5 L CB -0.637 41.410 42.059 -0.020 0.000 0.891 5 L HN 0.248 nan 8.230 nan 0.000 0.432 6 S N -0.023 115.665 115.700 -0.020 0.000 2.368 6 S HA -0.165 4.304 4.470 -0.002 0.000 0.224 6 S C 1.915 176.505 174.600 -0.016 0.000 1.029 6 S CA 1.143 59.332 58.200 -0.018 0.000 0.988 6 S CB -0.197 62.990 63.200 -0.021 0.000 0.838 6 S HN 0.293 nan 8.310 nan 0.000 0.462 7 L N 1.391 122.605 121.223 -0.015 0.000 2.083 7 L HA 0.100 4.439 4.340 -0.002 0.000 0.209 7 L C 2.099 178.963 176.870 -0.010 0.000 1.083 7 L CA 1.535 56.368 54.840 -0.010 0.000 0.752 7 L CB -0.806 41.250 42.059 -0.006 0.000 0.899 7 L HN 0.442 nan 8.230 nan 0.000 0.433 8 L N -0.912 120.305 121.223 -0.011 0.000 2.056 8 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 8 L C 2.277 179.141 176.870 -0.010 0.000 1.078 8 L CA 1.849 56.683 54.840 -0.010 0.000 0.749 8 L CB -0.918 41.134 42.059 -0.011 0.000 0.901 8 L HN 0.395 nan 8.230 nan 0.000 0.433 9 L N -0.508 120.709 121.223 -0.010 0.000 2.083 9 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 9 L C 2.307 179.172 176.870 -0.008 0.000 1.083 9 L CA 1.767 56.602 54.840 -0.009 0.000 0.752 9 L CB -0.848 41.204 42.059 -0.010 0.000 0.899 9 L HN 0.176 nan 8.230 nan 0.000 0.433 10 K N -0.300 120.094 120.400 -0.009 0.000 2.103 10 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 10 K C 1.728 178.324 176.600 -0.006 0.000 1.052 10 K CA 1.201 57.484 56.287 -0.008 0.000 0.945 10 K CB -0.703 31.792 32.500 -0.009 0.000 0.722 10 K HN 0.405 nan 8.250 nan 0.000 0.443 11 D N 1.497 121.893 120.400 -0.007 0.000 2.389 11 D HA -0.093 4.546 4.640 -0.002 0.000 0.221 11 D C 0.171 176.467 176.300 -0.007 0.000 0.974 11 D CA 0.317 54.312 54.000 -0.008 0.000 0.923 11 D CB -0.170 40.624 40.800 -0.010 0.000 0.892 11 D HN 0.064 nan 8.370 nan 0.000 0.518 12 A N 0.262 123.078 122.820 -0.006 0.000 2.544 12 A HA 0.307 4.626 4.320 -0.002 0.000 0.286 12 A C 1.501 179.083 177.584 -0.003 0.000 1.274 12 A CA 1.015 53.049 52.037 -0.005 0.000 0.943 12 A CB -0.688 18.310 19.000 -0.004 0.000 1.032 12 A HN 0.333 nan 8.150 nan 0.000 0.560 13 G N 1.440 110.237 108.800 -0.004 0.000 2.813 13 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.194 13 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.194 13 G C 0.009 174.905 174.900 -0.007 0.000 1.010 13 G CA -0.112 44.986 45.100 -0.003 0.000 0.771 13 G HN 0.648 nan 8.290 nan 0.000 0.485 14 I N 2.349 122.913 120.570 -0.010 0.000 2.404 14 I HA 0.551 4.720 4.170 -0.002 0.000 0.293 14 I C 0.435 176.543 176.117 -0.016 0.000 0.992 14 I CA -0.813 60.477 61.300 -0.016 0.000 1.149 14 I CB 1.958 39.946 38.000 -0.020 0.000 1.315 14 I HN 0.127 nan 8.210 nan 0.000 0.446 15 S N 6.317 122.006 115.700 -0.018 0.000 2.565 15 S HA 0.656 5.125 4.470 -0.002 0.000 0.274 15 S C -0.800 173.791 174.600 -0.015 0.000 1.309 15 S CA -0.278 57.914 58.200 -0.014 0.000 1.043 15 S CB 0.629 63.821 63.200 -0.012 0.000 0.939 15 S HN 0.420 nan 8.310 nan 0.000 0.504 16 L N 4.009 125.226 121.223 -0.010 0.000 2.580 16 L HA 0.345 4.684 4.340 -0.002 0.000 0.266 16 L C 0.176 177.047 176.870 0.001 0.000 0.955 16 L CA -0.094 54.740 54.840 -0.010 0.000 0.886 16 L CB 1.933 43.981 42.059 -0.018 0.000 1.263 16 L HN 0.942 nan 8.230 nan 0.000 0.406 17 T N -1.242 113.319 114.554 0.012 0.000 2.932 17 T HA 0.065 4.414 4.350 -0.002 0.000 0.312 17 T C 0.923 175.645 174.700 0.037 0.000 1.071 17 T CA -0.247 61.871 62.100 0.031 0.000 1.128 17 T CB 0.526 69.427 68.868 0.054 0.000 0.984 17 T HN 0.600 nan 8.240 nan 0.000 0.549 18 D N 0.535 120.960 120.400 0.042 0.000 2.158 18 D HA -0.200 4.439 4.640 -0.002 0.000 0.197 18 D C 1.585 177.924 176.300 0.064 0.000 0.995 18 D CA 1.863 55.886 54.000 0.040 0.000 0.846 18 D CB -0.263 40.559 40.800 0.037 0.000 0.941 18 D HN 0.877 nan 8.370 nan 0.000 0.456 19 H N 1.361 120.422 119.070 -0.015 0.000 2.293 19 H HA -0.064 4.490 4.556 -0.002 0.000 0.300 19 H C 2.090 177.404 175.328 -0.022 0.000 1.082 19 H CA 1.855 57.892 56.048 -0.018 0.000 1.308 19 H CB -0.124 29.627 29.762 -0.018 0.000 1.375 19 H HN 0.096 nan 8.280 nan 0.000 0.495 20 Q N -0.407 119.355 119.800 -0.064 0.000 2.135 20 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 20 Q C 2.216 178.145 176.000 -0.117 0.000 0.981 20 Q CA 1.762 57.487 55.803 -0.130 0.000 0.856 20 Q CB -0.047 28.662 28.738 -0.048 0.000 0.902 20 Q HN 0.220 nan 8.270 nan 0.000 0.425 21 K N 0.829 121.191 120.400 -0.065 0.000 2.155 21 K HA -0.087 4.232 4.320 -0.002 0.000 0.203 21 K C 1.478 178.046 176.600 -0.053 0.000 1.052 21 K CA 1.132 57.391 56.287 -0.046 0.000 0.948 21 K CB 0.004 32.491 32.500 -0.022 0.000 0.728 21 K HN 0.126 nan 8.250 nan 0.000 0.448 22 N N 0.646 119.304 118.700 -0.071 0.000 2.188 22 N HA -0.119 4.620 4.740 -0.002 0.000 0.184 22 N C 1.634 177.089 175.510 -0.091 0.000 1.018 22 N CA 1.136 54.148 53.050 -0.064 0.000 0.858 22 N CB -0.044 38.416 38.487 -0.045 0.000 0.989 22 N HN 0.411 nan 8.380 nan 0.000 0.426 23 Q N 0.182 119.880 119.800 -0.170 0.000 2.079 23 Q HA -0.056 4.283 4.340 -0.002 0.000 0.200 23 Q C 1.979 177.944 176.000 -0.058 0.000 0.974 23 Q CA 0.708 56.416 55.803 -0.158 0.000 0.840 23 Q CB -0.118 28.465 28.738 -0.259 0.000 0.898 23 Q HN 0.153 nan 8.270 nan 0.000 0.430 24 L N 0.859 122.051 121.223 -0.052 0.000 2.012 24 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 24 L C 2.051 178.958 176.870 0.063 0.000 1.073 24 L CA 1.497 56.351 54.840 0.024 0.000 0.748 24 L CB -0.497 41.559 42.059 -0.006 0.000 0.891 24 L HN 0.239 nan 8.230 nan 0.000 0.431 25 I N -0.322 120.256 120.570 0.014 0.000 2.127 25 I HA -0.312 3.857 4.170 -0.002 0.000 0.241 25 I C 2.660 178.789 176.117 0.021 0.000 1.075 25 I CA 1.652 62.958 61.300 0.009 0.000 1.334 25 I CB -1.828 36.168 38.000 -0.008 0.000 1.040 25 I HN 0.327 nan 8.210 nan 0.000 0.405 26 A N -0.019 122.814 122.820 0.022 0.000 1.908 26 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 26 A C 2.362 179.989 177.584 0.072 0.000 1.181 26 A CA 1.590 53.646 52.037 0.031 0.000 0.627 26 A CB -1.179 17.826 19.000 0.009 0.000 0.818 26 A HN 0.480 nan 8.150 nan 0.000 0.445 27 Y N 0.943 121.218 120.300 -0.041 0.000 2.165 27 Y HA -0.197 4.352 4.550 -0.002 0.000 0.286 27 Y C 2.333 178.257 175.900 0.040 0.000 1.155 27 Y CA 1.756 59.839 58.100 -0.027 0.000 1.164 27 Y CB -0.514 37.910 38.460 -0.059 0.000 0.978 27 Y HN 0.075 nan 8.280 nan 0.000 0.513 28 V N 0.940 120.798 119.914 -0.094 0.000 2.515 28 V HA -0.298 3.821 4.120 -0.002 0.000 0.250 28 V C 2.131 178.196 176.094 -0.050 0.000 1.058 28 V CA 2.008 64.226 62.300 -0.137 0.000 1.064 28 V CB -0.678 31.115 31.823 -0.050 0.000 0.675 28 V HN 0.469 nan 8.190 nan 0.000 0.461 29 N N 0.022 118.720 118.700 -0.003 0.000 2.188 29 N HA -0.066 4.672 4.740 -0.002 0.000 0.184 29 N C 1.844 177.422 175.510 0.114 0.000 1.018 29 N CA 1.477 54.559 53.050 0.054 0.000 0.858 29 N CB -0.207 38.303 38.487 0.039 0.000 0.989 29 N HN 0.446 nan 8.380 nan 0.000 0.426 30 M N 0.091 119.748 119.600 0.094 0.000 2.156 30 M HA -0.070 4.409 4.480 -0.002 0.000 0.264 30 M C 2.040 178.532 176.300 0.321 0.000 1.067 30 M CA 0.894 56.320 55.300 0.210 0.000 1.131 30 M CB -0.218 32.472 32.600 0.150 0.000 1.368 30 M HN 0.029 nan 8.290 nan 0.000 0.416 31 L N -0.214 121.064 121.223 0.091 0.000 2.093 31 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 31 L C 2.415 179.337 176.870 0.087 0.000 1.085 31 L CA 2.050 56.886 54.840 -0.007 0.000 0.755 31 L CB -0.840 40.971 42.059 -0.414 0.000 0.904 31 L HN 0.282 nan 8.230 nan 0.000 0.435 32 H N -0.262 118.810 119.070 0.003 0.000 2.353 32 H HA -0.192 4.363 4.556 -0.002 0.000 0.300 32 H C 2.318 177.671 175.328 0.041 0.000 1.090 32 H CA 2.274 58.331 56.048 0.015 0.000 1.327 32 H CB 0.060 29.821 29.762 -0.003 0.000 1.383 32 H HN 0.371 nan 8.280 nan 0.000 0.508 33 K N -0.316 120.116 120.400 0.053 0.000 2.155 33 K HA -0.147 4.172 4.320 -0.002 0.000 0.203 33 K C 2.246 178.839 176.600 -0.011 0.000 1.052 33 K CA 1.086 57.376 56.287 0.006 0.000 0.948 33 K CB -0.437 32.134 32.500 0.119 0.000 0.728 33 K HN 0.521 nan 8.250 nan 0.000 0.448 34 W N 2.561 123.759 121.300 -0.171 0.000 2.363 34 W HA -0.114 4.545 4.660 -0.002 0.000 0.296 34 W C 0.094 176.446 176.519 -0.279 0.000 1.212 34 W CA 0.920 58.069 57.345 -0.327 0.000 1.260 34 W CB -0.331 28.688 29.460 -0.735 0.000 1.131 34 W HN 0.013 nan 8.180 nan 0.000 0.530 49 M N 0.553 120.092 119.600 -0.103 0.000 2.175 49 M HA -0.056 4.423 4.480 -0.002 0.000 0.264 49 M C 2.200 178.320 176.300 -0.301 0.000 1.063 49 M CA 1.173 56.326 55.300 -0.244 0.000 1.119 49 M CB -1.049 31.460 32.600 -0.152 0.000 1.377 49 M HN 0.351 nan 8.290 nan 0.000 0.415 50 L N 0.215 121.401 121.223 -0.062 0.000 1.989 50 L HA -0.211 4.128 4.340 -0.002 0.000 0.211 50 L C 2.364 179.238 176.870 0.007 0.000 1.071 50 L CA 1.356 56.220 54.840 0.040 0.000 0.749 50 L CB -0.286 41.804 42.059 0.053 0.000 0.890 50 L HN 0.019 nan 8.230 nan 0.000 0.431 51 V N 0.089 119.987 119.914 -0.027 0.000 2.332 51 V HA -0.337 3.782 4.120 -0.002 0.000 0.248 51 V C 2.715 178.789 176.094 -0.033 0.000 1.055 51 V CA 2.337 64.625 62.300 -0.020 0.000 1.038 51 V CB -0.848 30.958 31.823 -0.029 0.000 0.651 51 V HN 0.526 nan 8.190 nan 0.000 0.450 52 R N -1.205 119.234 120.500 -0.101 0.000 2.120 52 R HA -0.167 4.172 4.340 -0.002 0.000 0.234 52 R C 2.369 178.630 176.300 -0.064 0.000 1.123 52 R CA 1.417 57.447 56.100 -0.116 0.000 0.975 52 R CB -0.204 29.980 30.300 -0.193 0.000 0.866 52 R HN 0.606 nan 8.270 nan 0.000 0.446 53 H N 0.188 119.266 119.070 0.013 0.000 2.363 53 H HA -0.044 4.511 4.556 -0.002 0.000 0.301 53 H C 2.118 177.457 175.328 0.018 0.000 1.074 53 H CA 1.153 57.211 56.048 0.016 0.000 1.354 53 H CB 0.035 29.809 29.762 0.020 0.000 1.397 53 H HN 0.164 nan 8.280 nan 0.000 0.516 54 I N 0.602 121.261 120.570 0.148 0.000 2.226 54 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 54 I C 2.524 178.670 176.117 0.047 0.000 1.100 54 I CA 0.769 62.128 61.300 0.099 0.000 1.374 54 I CB -0.871 37.184 38.000 0.092 0.000 1.057 54 I HN 0.168 nan 8.210 nan 0.000 0.413 55 L N 1.260 122.504 121.223 0.035 0.000 2.027 55 L HA -0.188 4.151 4.340 -0.002 0.000 0.206 55 L C 2.097 178.980 176.870 0.021 0.000 1.074 55 L CA 1.966 56.816 54.840 0.016 0.000 0.745 55 L CB -0.890 41.172 42.059 0.006 0.000 0.898 55 L HN 0.145 nan 8.230 nan 0.000 0.433 56 D N -0.685 119.738 120.400 0.038 0.000 2.104 56 D HA -0.166 4.473 4.640 -0.002 0.000 0.194 56 D C 2.222 178.539 176.300 0.029 0.000 0.994 56 D CA 1.678 55.705 54.000 0.044 0.000 0.830 56 D CB -0.130 40.714 40.800 0.074 0.000 0.959 56 D HN 0.371 nan 8.370 nan 0.000 0.452 57 S N 0.377 116.088 115.700 0.019 0.000 2.383 57 S HA -0.101 4.368 4.470 -0.002 0.000 0.229 57 S C 2.222 176.787 174.600 -0.058 0.000 1.030 57 S CA 0.568 58.751 58.200 -0.030 0.000 1.002 57 S CB -0.102 63.069 63.200 -0.049 0.000 0.829 57 S HN 0.289 nan 8.310 nan 0.000 0.467 58 I N 0.614 121.159 120.570 -0.042 0.000 2.286 58 I HA -0.081 4.088 4.170 -0.002 0.000 0.245 58 I C 2.401 178.499 176.117 -0.031 0.000 1.104 58 I CA 0.685 61.953 61.300 -0.054 0.000 1.397 58 I CB -0.358 37.617 38.000 -0.042 0.000 1.072 58 I HN 0.184 nan 8.210 nan 0.000 0.417 59 V N 0.753 120.669 119.914 0.005 0.000 2.490 59 V HA -0.197 3.922 4.120 -0.002 0.000 0.250 59 V C 2.284 178.440 176.094 0.105 0.000 1.061 59 V CA 1.792 64.119 62.300 0.044 0.000 1.064 59 V CB 0.054 31.912 31.823 0.059 0.000 0.670 59 V HN 0.244 nan 8.190 nan 0.000 0.461 60 V N 0.522 120.490 119.914 0.090 0.000 2.719 60 V HA -0.067 4.052 4.120 -0.002 0.000 0.252 60 V C 2.819 178.944 176.094 0.052 0.000 1.065 60 V CA 1.346 63.741 62.300 0.159 0.000 1.086 60 V CB -1.191 30.674 31.823 0.071 0.000 0.700 60 V HN 0.636 nan 8.190 nan 0.000 0.467 61 A N 0.927 123.704 122.820 -0.070 0.000 1.940 61 A HA -0.233 4.086 4.320 -0.002 0.000 0.221 61 A C 0.562 178.032 177.584 -0.190 0.000 1.190 61 A CA 2.552 54.500 52.037 -0.150 0.000 0.647 61 A CB -1.977 16.942 19.000 -0.137 0.000 0.821 61 A HN 0.539 nan 8.150 nan 0.000 0.457 62 P HA -0.117 nan 4.420 nan 0.000 0.220 62 P C 0.489 177.513 177.300 -0.460 0.000 1.148 62 P CA 1.007 63.867 63.100 -0.401 0.000 0.803 62 P CB -0.148 31.210 31.700 -0.570 0.000 0.782 63 Y N -1.482 118.779 120.300 -0.066 0.000 2.511 63 Y HA 0.128 4.677 4.550 -0.002 0.000 0.279 63 Y C 1.050 176.888 175.900 -0.104 0.000 1.157 63 Y CA -0.192 57.894 58.100 -0.022 0.000 1.300 63 Y CB -0.773 37.713 38.460 0.043 0.000 1.052 63 Y HN -0.149 nan 8.280 nan 0.000 0.529 64 L N 2.267 123.346 121.223 -0.240 0.000 2.407 64 L HA 0.125 4.464 4.340 -0.002 0.000 0.282 64 L C -0.086 176.815 176.870 0.052 0.000 1.110 64 L CA 0.150 54.693 54.840 -0.495 0.000 0.863 64 L CB 0.178 41.653 42.059 -0.973 0.000 1.207 64 L HN 0.131 nan 8.230 nan 0.000 0.454 65 Q N 2.924 122.914 119.800 0.317 0.000 2.267 65 Q HA 0.613 4.952 4.340 -0.002 0.000 0.255 65 Q C 0.482 176.704 176.000 0.370 0.000 0.923 65 Q CA 0.018 56.018 55.803 0.328 0.000 0.925 65 Q CB 1.891 30.791 28.738 0.271 0.000 1.195 65 Q HN 0.853 nan 8.270 nan 0.000 0.417 66 G N 1.489 110.422 108.800 0.221 0.000 2.343 66 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.562 66 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.562 66 G C -0.415 174.399 174.900 -0.142 0.000 1.269 66 G CA -0.301 44.770 45.100 -0.049 0.000 1.011 66 G HN 0.628 nan 8.290 nan 0.000 0.498 67 E N -0.903 119.066 120.200 -0.386 0.000 2.606 67 E HA 0.180 4.529 4.350 -0.002 0.000 0.224 67 E C 0.813 177.138 176.600 -0.458 0.000 0.930 67 E CA -0.179 56.053 56.400 -0.279 0.000 1.125 67 E CB 0.501 30.120 29.700 -0.136 0.000 1.123 67 E HN 0.460 nan 8.360 nan 0.000 0.522 68 R N 0.758 120.811 120.500 -0.746 0.000 2.371 68 R HA 0.368 4.707 4.340 -0.002 0.000 0.312 68 R C -1.627 174.308 176.300 -0.608 0.000 0.980 68 R CA -0.302 55.499 56.100 -0.498 0.000 0.867 68 R CB 0.374 30.464 30.300 -0.350 0.000 1.163 68 R HN -0.176 nan 8.270 nan 0.000 0.492 69 F N 3.767 123.728 119.950 0.018 0.000 2.598 69 F HA 0.598 5.123 4.527 -0.002 0.000 0.327 69 F C -0.095 175.724 175.800 0.032 0.000 1.057 69 F CA -1.061 56.944 58.000 0.009 0.000 0.957 69 F CB 1.846 40.656 39.000 -0.318 0.000 1.278 69 F HN 0.302 nan 8.300 nan 0.000 0.484 70 I N 1.301 121.871 120.570 0.000 0.000 2.607 70 I HA 0.320 4.489 4.170 -0.002 0.000 0.290 70 I C -1.802 174.240 176.117 -0.124 0.000 1.129 70 I CA -0.513 60.595 61.300 -0.319 0.000 1.042 70 I CB 1.628 38.922 38.000 -1.177 0.000 1.242 70 I HN 0.512 nan 8.210 nan 0.000 0.421 71 D N 7.229 127.582 120.400 -0.078 0.000 2.412 71 D HA 0.292 4.930 4.640 -0.002 0.000 0.224 71 D C -0.912 175.329 176.300 -0.098 0.000 1.093 71 D CA -0.137 53.838 54.000 -0.041 0.000 0.850 71 D CB 1.489 42.271 40.800 -0.029 0.000 1.046 71 D HN 0.174 nan 8.370 nan 0.000 0.507 72 V N 3.605 123.485 119.914 -0.057 0.000 2.408 72 V HA 0.517 4.636 4.120 -0.002 0.000 0.267 72 V C 1.392 177.436 176.094 -0.084 0.000 1.047 72 V CA 0.081 62.353 62.300 -0.047 0.000 0.937 72 V CB 0.747 32.629 31.823 0.097 0.000 0.999 72 V HN 0.870 nan 8.190 nan 0.000 0.472 73 G N 3.455 112.181 108.800 -0.124 0.000 2.248 73 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.263 73 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.263 73 G C 0.755 175.567 174.900 -0.146 0.000 1.082 73 G CA 0.436 45.434 45.100 -0.171 0.000 0.863 73 G HN 0.841 nan 8.290 nan 0.000 0.495 74 T N -0.689 113.796 114.554 -0.116 0.000 2.881 74 T HA 0.299 4.648 4.350 -0.002 0.000 0.270 74 T C 2.496 177.129 174.700 -0.111 0.000 1.068 74 T CA 2.642 64.677 62.100 -0.108 0.000 1.131 74 T CB -0.566 68.242 68.868 -0.099 0.000 0.871 74 T HN 2.421 nan 8.240 nan 0.000 0.479 75 G N 1.384 110.123 108.800 -0.102 0.000 2.583 75 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.292 75 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.292 75 G C -1.615 173.167 174.900 -0.197 0.000 1.203 75 G CA 0.228 45.266 45.100 -0.103 0.000 0.987 75 G HN 0.375 nan 8.290 nan 0.000 0.554 76 P HA 0.186 nan 4.420 nan 0.000 0.252 76 P C 0.934 178.211 177.300 -0.039 0.000 1.265 76 P CA 1.939 64.703 63.100 -0.561 0.000 0.775 76 P CB -0.229 30.777 31.700 -1.156 0.000 1.128 77 G N -0.756 108.010 108.800 -0.057 0.000 2.151 77 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.156 77 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.156 77 G C -0.432 174.431 174.900 -0.062 0.000 1.017 77 G CA -0.610 44.459 45.100 -0.051 0.000 0.686 77 G HN 0.270 nan 8.290 nan 0.000 0.503 78 L N 0.867 122.053 121.223 -0.062 0.000 2.313 78 L HA 0.471 4.810 4.340 -0.002 0.000 0.283 78 L C -0.963 175.845 176.870 -0.103 0.000 1.013 78 L CA -2.235 52.562 54.840 -0.072 0.000 0.816 78 L CB 2.323 44.334 42.059 -0.080 0.000 1.236 78 L HN -0.048 nan 8.230 nan 0.000 0.419 79 P HA -0.007 nan 4.420 nan 0.000 0.245 79 P C 1.335 178.517 177.300 -0.197 0.000 1.206 79 P CA 0.421 63.456 63.100 -0.109 0.000 0.781 79 P CB 0.556 32.205 31.700 -0.085 0.000 0.994 80 G N 2.137 110.819 108.800 -0.196 0.000 2.732 80 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.222 80 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.222 80 G C 1.469 176.102 174.900 -0.444 0.000 1.203 80 G CA 1.071 46.004 45.100 -0.279 0.000 0.780 80 G HN 0.144 nan 8.290 nan 0.000 0.621 81 I N 2.071 122.379 120.570 -0.437 0.000 2.113 81 I HA -0.084 4.085 4.170 -0.002 0.000 0.238 81 I C 0.214 175.983 176.117 -0.580 0.000 1.070 81 I CA 1.313 62.247 61.300 -0.609 0.000 1.332 81 I CB -2.144 35.230 38.000 -1.044 0.000 1.044 81 I HN 0.144 nan 8.210 nan 0.000 0.402 82 P HA -0.151 nan 4.420 nan 0.000 0.216 82 P C 2.259 179.344 177.300 -0.359 0.000 1.150 82 P CA 1.356 64.267 63.100 -0.316 0.000 0.843 82 P CB -0.024 31.582 31.700 -0.156 0.000 0.787 83 L N -0.632 120.304 121.223 -0.478 0.000 2.046 83 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 83 L C 2.539 178.880 176.870 -0.881 0.000 1.077 83 L CA 2.069 56.523 54.840 -0.643 0.000 0.747 83 L CB -1.163 40.413 42.059 -0.805 0.000 0.896 83 L HN 0.132 nan 8.230 nan 0.000 0.432 84 S N -0.274 114.818 115.700 -1.014 0.000 2.423 84 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 84 S C 1.872 176.302 174.600 -0.284 0.000 1.014 84 S CA 0.741 58.526 58.200 -0.692 0.000 0.965 84 S CB -0.518 62.403 63.200 -0.466 0.000 0.785 84 S HN 0.366 nan 8.310 nan 0.000 0.495 85 I N 1.999 122.389 120.570 -0.300 0.000 2.286 85 I HA -0.084 4.085 4.170 -0.002 0.000 0.245 85 I C 2.447 178.487 176.117 -0.128 0.000 1.104 85 I CA 1.287 62.470 61.300 -0.195 0.000 1.397 85 I CB -0.294 37.579 38.000 -0.213 0.000 1.072 85 I HN 0.387 nan 8.210 nan 0.000 0.417 86 V N -2.398 117.428 119.914 -0.147 0.000 3.541 86 V HA 0.174 4.293 4.120 -0.002 0.000 0.267 86 V C 0.984 177.052 176.094 -0.042 0.000 1.213 86 V CA 0.503 62.749 62.300 -0.090 0.000 1.149 86 V CB -0.426 31.335 31.823 -0.103 0.000 0.822 86 V HN 0.250 nan 8.190 nan 0.000 0.462 87 R N 0.580 121.076 120.500 -0.006 0.000 2.681 87 R HA 0.368 4.707 4.340 -0.002 0.000 0.277 87 R C -2.319 174.099 176.300 0.197 0.000 1.563 87 R CA -1.776 54.397 56.100 0.123 0.000 1.673 87 R CB 0.808 31.259 30.300 0.252 0.000 1.258 87 R HN 0.340 nan 8.270 nan 0.000 0.650 88 P HA -0.189 nan 4.420 nan 0.000 0.218 88 P C 1.145 178.520 177.300 0.125 0.000 1.148 88 P CA 1.149 64.314 63.100 0.109 0.000 0.822 88 P CB 0.413 32.159 31.700 0.076 0.000 0.784 89 E N -0.320 119.950 120.200 0.116 0.000 2.478 89 E HA 0.081 4.430 4.350 -0.002 0.000 0.194 89 E C 0.461 177.127 176.600 0.110 0.000 1.045 89 E CA 0.135 56.592 56.400 0.095 0.000 0.868 89 E CB -0.464 29.276 29.700 0.067 0.000 0.885 89 E HN 0.043 nan 8.360 nan 0.000 0.505 90 A N 1.280 124.199 122.820 0.166 0.000 2.306 90 A HA 0.396 4.715 4.320 -0.002 0.000 0.330 90 A C -0.781 176.838 177.584 0.057 0.000 1.146 90 A CA -0.627 51.476 52.037 0.110 0.000 0.827 90 A CB 0.613 19.731 19.000 0.197 0.000 1.178 90 A HN 0.367 nan 8.150 nan 0.000 0.490 91 H N 1.318 120.285 119.070 -0.172 0.000 2.467 91 H HA 0.549 5.104 4.556 -0.002 0.000 0.326 91 H C -1.881 173.303 175.328 -0.240 0.000 1.094 91 H CA -0.310 55.687 56.048 -0.085 0.000 1.253 91 H CB 0.675 30.410 29.762 -0.045 0.000 1.439 91 H HN 0.450 nan 8.280 nan 0.000 0.479 92 F N 2.724 122.500 119.950 -0.289 0.000 2.427 92 F HA 0.178 4.704 4.527 -0.002 0.000 0.348 92 F C 0.608 176.316 175.800 -0.154 0.000 1.125 92 F CA -0.614 57.335 58.000 -0.084 0.000 0.989 92 F CB 1.852 40.801 39.000 -0.084 0.000 1.165 92 F HN 0.328 nan 8.300 nan 0.000 0.442 93 T N 5.401 120.056 114.554 0.169 0.000 2.749 93 T HA 0.467 4.816 4.350 -0.002 0.000 0.295 93 T C -0.052 174.637 174.700 -0.018 0.000 0.936 93 T CA -0.381 61.789 62.100 0.117 0.000 1.060 93 T CB 0.188 69.173 68.868 0.194 0.000 0.904 93 T HN 0.320 nan 8.240 nan 0.000 0.500 94 L N 4.891 126.095 121.223 -0.032 0.000 2.264 94 L HA 0.509 4.848 4.340 -0.002 0.000 0.287 94 L C -0.380 176.430 176.870 -0.100 0.000 1.039 94 L CA -0.922 53.876 54.840 -0.071 0.000 0.829 94 L CB 0.719 42.738 42.059 -0.066 0.000 1.211 94 L HN 0.364 nan 8.230 nan 0.000 0.427 95 L N 3.310 124.442 121.223 -0.152 0.000 2.295 95 L HA 0.590 4.928 4.340 -0.002 0.000 0.285 95 L C -0.879 175.930 176.870 -0.101 0.000 1.035 95 L CA 0.440 55.185 54.840 -0.159 0.000 0.806 95 L CB 1.636 43.529 42.059 -0.277 0.000 1.214 95 L HN 0.550 nan 8.230 nan 0.000 0.426 96 D N 1.187 121.551 120.400 -0.060 0.000 2.736 96 D HA 0.341 4.980 4.640 -0.002 0.000 0.223 96 D C 0.001 176.293 176.300 -0.013 0.000 1.231 96 D CA -0.344 53.630 54.000 -0.044 0.000 0.818 96 D CB 2.188 42.969 40.800 -0.032 0.000 1.587 96 D HN 0.472 nan 8.370 nan 0.000 0.463 97 S N 0.640 116.329 115.700 -0.019 0.000 2.470 97 S HA 0.162 4.631 4.470 -0.002 0.000 0.225 97 S C 0.637 175.247 174.600 0.017 0.000 1.006 97 S CA 0.186 58.386 58.200 0.000 0.000 0.934 97 S CB -0.009 63.178 63.200 -0.022 0.000 0.778 97 S HN 0.370 nan 8.310 nan 0.000 0.517 98 L N 1.474 122.711 121.223 0.023 0.000 2.257 98 L HA 0.357 4.696 4.340 -0.002 0.000 0.290 98 L C 1.594 178.505 176.870 0.068 0.000 1.044 98 L CA -0.657 54.210 54.840 0.045 0.000 0.810 98 L CB 1.138 43.230 42.059 0.055 0.000 1.193 98 L HN 0.206 nan 8.230 nan 0.000 0.425 99 G N 2.367 111.206 108.800 0.065 0.000 2.485 99 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.221 99 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.221 99 G C 1.502 176.466 174.900 0.107 0.000 1.115 99 G CA 0.693 45.838 45.100 0.075 0.000 0.751 99 G HN 0.694 nan 8.290 nan 0.000 0.567 100 K N -0.089 120.388 120.400 0.128 0.000 2.097 100 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 100 K C 2.717 179.505 176.600 0.313 0.000 1.049 100 K CA 0.945 57.352 56.287 0.199 0.000 0.933 100 K CB -0.028 32.573 32.500 0.168 0.000 0.717 100 K HN 0.105 nan 8.250 nan 0.000 0.442 101 R N 0.117 120.768 120.500 0.251 0.000 2.062 101 R HA -0.025 4.314 4.340 -0.002 0.000 0.229 101 R C 2.192 178.554 176.300 0.103 0.000 1.128 101 R CA 0.986 57.166 56.100 0.134 0.000 0.960 101 R CB -0.769 29.557 30.300 0.043 0.000 0.855 101 R HN 0.012 nan 8.270 nan 0.000 0.432 102 V N 1.237 121.204 119.914 0.089 0.000 2.332 102 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 102 V C 2.241 178.383 176.094 0.081 0.000 1.055 102 V CA 1.913 64.252 62.300 0.065 0.000 1.038 102 V CB -0.442 31.416 31.823 0.059 0.000 0.651 102 V HN 0.293 nan 8.190 nan 0.000 0.450 103 R N -1.138 119.435 120.500 0.122 0.000 2.096 103 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 103 R C 2.250 178.642 176.300 0.154 0.000 1.127 103 R CA 1.829 58.003 56.100 0.123 0.000 0.968 103 R CB -0.527 29.857 30.300 0.140 0.000 0.861 103 R HN 0.541 nan 8.270 nan 0.000 0.440 104 F N 1.852 121.831 119.950 0.048 0.000 2.075 104 F HA -0.143 4.383 4.527 -0.002 0.000 0.297 104 F C 1.952 177.729 175.800 -0.039 0.000 1.113 104 F CA 1.378 59.386 58.000 0.013 0.000 1.218 104 F CB -0.386 38.523 39.000 -0.151 0.000 0.984 104 F HN -0.132 nan 8.300 nan 0.000 0.472 105 L N -0.016 121.164 121.223 -0.071 0.000 2.129 105 L HA -0.249 4.090 4.340 -0.002 0.000 0.212 105 L C 2.624 179.399 176.870 -0.159 0.000 1.087 105 L CA 1.514 56.252 54.840 -0.171 0.000 0.757 105 L CB -0.716 41.303 42.059 -0.066 0.000 0.896 105 L HN 0.113 nan 8.230 nan 0.000 0.434 106 R N -0.489 119.964 120.500 -0.079 0.000 2.092 106 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 106 R C 2.371 178.638 176.300 -0.055 0.000 1.119 106 R CA 1.122 57.195 56.100 -0.045 0.000 0.970 106 R CB -0.154 30.140 30.300 -0.009 0.000 0.864 106 R HN 0.492 nan 8.270 nan 0.000 0.440 107 Q N -0.112 119.628 119.800 -0.099 0.000 2.046 107 Q HA -0.118 4.221 4.340 -0.002 0.000 0.200 107 Q C 2.214 178.145 176.000 -0.115 0.000 0.975 107 Q CA 1.483 57.240 55.803 -0.075 0.000 0.836 107 Q CB -0.039 28.646 28.738 -0.088 0.000 0.896 107 Q HN 0.142 nan 8.270 nan 0.000 0.428 108 V N 1.297 121.027 119.914 -0.308 0.000 2.282 108 V HA -0.350 3.769 4.120 -0.002 0.000 0.249 108 V C 2.390 178.401 176.094 -0.138 0.000 1.057 108 V CA 2.314 64.454 62.300 -0.268 0.000 1.032 108 V CB -0.743 30.858 31.823 -0.370 0.000 0.645 108 V HN 0.457 nan 8.190 nan 0.000 0.447 109 Q N -0.792 118.939 119.800 -0.115 0.000 2.152 109 Q HA -0.316 4.023 4.340 -0.002 0.000 0.206 109 Q C 2.211 178.217 176.000 0.010 0.000 0.985 109 Q CA 2.453 58.223 55.803 -0.055 0.000 0.863 109 Q CB -0.183 28.536 28.738 -0.030 0.000 0.904 109 Q HN 0.845 nan 8.270 nan 0.000 0.422 110 H N -0.006 119.023 119.070 -0.069 0.000 2.317 110 H HA -0.022 4.533 4.556 -0.002 0.000 0.304 110 H C 1.857 177.163 175.328 -0.036 0.000 1.067 110 H CA 1.693 57.718 56.048 -0.039 0.000 1.352 110 H CB 0.234 29.977 29.762 -0.032 0.000 1.398 110 H HN 0.220 nan 8.280 nan 0.000 0.510 111 E N 0.525 120.696 120.200 -0.048 0.000 2.058 111 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 111 E C 2.282 178.821 176.600 -0.101 0.000 0.997 111 E CA 1.215 57.560 56.400 -0.091 0.000 0.801 111 E CB -0.216 29.463 29.700 -0.035 0.000 0.746 111 E HN 0.545 nan 8.360 nan 0.000 0.450 112 L N -0.079 121.090 121.223 -0.089 0.000 2.558 112 L HA 0.112 4.451 4.340 -0.002 0.000 0.225 112 L C 0.521 177.343 176.870 -0.080 0.000 1.128 112 L CA 0.120 54.903 54.840 -0.096 0.000 0.868 112 L CB -0.352 41.637 42.059 -0.118 0.000 1.006 112 L HN 0.032 nan 8.230 nan 0.000 0.454 113 K N 0.748 121.102 120.400 -0.078 0.000 3.071 113 K HA -0.158 4.161 4.320 -0.002 0.000 0.265 113 K C -0.186 176.409 176.600 -0.009 0.000 1.060 113 K CA 0.290 56.551 56.287 -0.043 0.000 0.767 113 K CB -1.840 30.648 32.500 -0.019 0.000 1.241 113 K HN 0.292 nan 8.250 nan 0.000 0.486 114 L N 1.208 122.411 121.223 -0.034 0.000 2.462 114 L HA -0.031 4.308 4.340 -0.002 0.000 0.272 114 L C 1.475 178.349 176.870 0.008 0.000 1.166 114 L CA 0.609 55.431 54.840 -0.030 0.000 0.880 114 L CB 0.351 42.361 42.059 -0.082 0.000 1.142 114 L HN 0.219 nan 8.230 nan 0.000 0.473 115 E N 1.492 121.712 120.200 0.034 0.000 2.498 115 E HA -0.006 4.343 4.350 -0.002 0.000 0.203 115 E C 0.229 176.881 176.600 0.086 0.000 1.013 115 E CA 0.016 56.451 56.400 0.059 0.000 0.927 115 E CB 0.312 30.050 29.700 0.063 0.000 1.012 115 E HN 0.651 nan 8.360 nan 0.000 0.482 116 N N 1.463 120.200 118.700 0.062 0.000 2.282 116 N HA 0.095 4.834 4.740 -0.002 0.000 0.240 116 N C 0.133 175.561 175.510 -0.137 0.000 1.182 116 N CA -0.182 52.907 53.050 0.066 0.000 0.874 116 N CB 0.083 38.652 38.487 0.137 0.000 1.126 116 N HN 0.183 nan 8.380 nan 0.000 0.516 117 I N -3.541 116.961 120.570 -0.114 0.000 2.785 117 I HA 0.605 4.774 4.170 -0.002 0.000 0.302 117 I C -0.975 175.106 176.117 -0.061 0.000 1.069 117 I CA -0.955 60.252 61.300 -0.155 0.000 1.045 117 I CB 2.620 40.565 38.000 -0.092 0.000 1.236 117 I HN -0.136 nan 8.210 nan 0.000 0.429 118 E N 5.558 125.747 120.200 -0.019 0.000 2.580 118 E HA 0.492 4.840 4.350 -0.002 0.000 0.248 118 E C -2.713 173.931 176.600 0.073 0.000 1.018 118 E CA -2.005 54.459 56.400 0.108 0.000 0.775 118 E CB 1.584 31.453 29.700 0.281 0.000 1.378 118 E HN 0.441 nan 8.360 nan 0.000 0.401 119 P HA 0.036 nan 4.420 nan 0.000 0.271 119 P C -1.254 176.081 177.300 0.057 0.000 1.216 119 P CA -0.221 62.892 63.100 0.023 0.000 0.771 119 P CB 1.186 32.891 31.700 0.008 0.000 0.864 120 V N 3.633 123.575 119.914 0.046 0.000 2.808 120 V HA 0.324 4.443 4.120 -0.002 0.000 0.308 120 V C -1.182 174.950 176.094 0.063 0.000 1.099 120 V CA -0.638 61.714 62.300 0.086 0.000 0.920 120 V CB 2.018 33.931 31.823 0.149 0.000 1.014 120 V HN 0.422 nan 8.190 nan 0.000 0.425 121 Q N 3.698 123.549 119.800 0.085 0.000 2.271 121 Q HA 0.751 5.090 4.340 -0.002 0.000 0.258 121 Q C -0.779 175.282 176.000 0.102 0.000 0.936 121 Q CA 0.033 55.879 55.803 0.072 0.000 0.909 121 Q CB 1.656 30.434 28.738 0.067 0.000 1.253 121 Q HN 1.059 nan 8.270 nan 0.000 0.440 122 S N 2.596 118.350 115.700 0.090 0.000 2.735 122 S HA 0.282 4.751 4.470 -0.002 0.000 0.279 122 S C -1.661 172.999 174.600 0.099 0.000 0.989 122 S CA -0.879 57.396 58.200 0.125 0.000 0.883 122 S CB 0.718 64.055 63.200 0.229 0.000 1.117 122 S HN 0.653 nan 8.310 nan 0.000 0.458 123 R N 1.420 121.986 120.500 0.110 0.000 2.541 123 R HA 0.412 4.751 4.340 -0.002 0.000 0.263 123 R C 2.019 178.417 176.300 0.165 0.000 1.112 123 R CA 0.084 56.238 56.100 0.089 0.000 1.170 123 R CB -0.250 30.096 30.300 0.077 0.000 1.167 123 R HN 0.835 nan 8.270 nan 0.000 0.582 124 V N -0.915 119.108 119.914 0.182 0.000 2.277 124 V HA -0.296 3.822 4.120 -0.002 0.000 0.253 124 V C 1.970 178.299 176.094 0.392 0.000 1.067 124 V CA 2.364 64.860 62.300 0.327 0.000 1.047 124 V CB -0.579 31.514 31.823 0.451 0.000 0.649 124 V HN 0.697 nan 8.190 nan 0.000 0.447 125 E N 0.717 121.053 120.200 0.226 0.000 2.060 125 E HA -0.103 4.246 4.350 -0.002 0.000 0.189 125 E C 2.084 178.778 176.600 0.157 0.000 0.974 125 E CA 1.130 57.578 56.400 0.081 0.000 0.808 125 E CB -0.488 29.215 29.700 0.005 0.000 0.768 125 E HN 0.650 nan 8.360 nan 0.000 0.453 126 E N -0.489 119.808 120.200 0.163 0.000 2.352 126 E HA -0.171 4.178 4.350 -0.002 0.000 0.203 126 E C -0.305 176.411 176.600 0.193 0.000 1.024 126 E CA 0.312 56.799 56.400 0.146 0.000 0.842 126 E CB -0.460 29.322 29.700 0.136 0.000 0.753 126 E HN 0.184 nan 8.360 nan 0.000 0.508 127 F N -0.070 119.960 119.950 0.132 0.000 2.445 127 F HA 0.249 4.775 4.527 -0.002 0.000 0.359 127 F C -1.672 174.235 175.800 0.179 0.000 1.101 127 F CA -2.821 55.274 58.000 0.158 0.000 1.177 127 F CB 0.893 40.003 39.000 0.184 0.000 1.110 127 F HN -0.099 nan 8.300 nan 0.000 0.522 128 P HA -0.286 nan 4.420 nan 0.000 0.212 128 P C 0.717 177.804 177.300 -0.354 0.000 1.174 128 P CA 2.961 65.785 63.100 -0.460 0.000 0.934 128 P CB -0.045 31.353 31.700 -0.504 0.000 0.791 129 S N -2.510 112.833 115.700 -0.595 0.000 3.561 129 S HA -0.263 4.206 4.470 -0.002 0.000 0.318 129 S C 1.217 175.796 174.600 -0.035 0.000 1.181 129 S CA 1.001 59.209 58.200 0.014 0.000 0.916 129 S CB -1.862 61.542 63.200 0.340 0.000 0.966 129 S HN 0.257 nan 8.310 nan 0.000 0.550 130 E N 2.176 122.295 120.200 -0.134 0.000 2.021 130 E HA -0.022 4.327 4.350 -0.002 0.000 0.200 130 E C -1.304 175.232 176.600 -0.108 0.000 1.015 130 E CA 2.013 58.354 56.400 -0.098 0.000 0.824 130 E CB -0.275 29.359 29.700 -0.111 0.000 0.762 130 E HN 0.729 nan 8.360 nan 0.000 0.454 131 P HA 0.250 nan 4.420 nan 0.000 0.288 131 P C -2.659 174.435 177.300 -0.343 0.000 1.363 131 P CA -1.556 61.411 63.100 -0.220 0.000 0.837 131 P CB 1.207 32.764 31.700 -0.239 0.000 0.981 132 P HA -0.015 nan 4.420 nan 0.000 0.269 132 P C -0.559 176.533 177.300 -0.347 0.000 1.200 132 P CA 0.720 63.720 63.100 -0.166 0.000 0.779 132 P CB 0.211 31.871 31.700 -0.067 0.000 0.841 133 F N 0.176 120.084 119.950 -0.070 0.000 2.458 133 F HA 0.220 4.745 4.527 -0.002 0.000 0.330 133 F C 1.540 177.245 175.800 -0.158 0.000 1.082 133 F CA -0.076 57.853 58.000 -0.119 0.000 0.995 133 F CB 0.744 39.702 39.000 -0.069 0.000 1.170 133 F HN 0.254 nan 8.300 nan 0.000 0.478 134 D N 1.109 121.450 120.400 -0.099 0.000 2.234 134 D HA 0.118 4.757 4.640 -0.002 0.000 0.205 134 D C 0.771 177.121 176.300 0.084 0.000 0.962 134 D CA 0.797 54.727 54.000 -0.116 0.000 0.855 134 D CB 0.249 40.858 40.800 -0.318 0.000 0.951 134 D HN 0.592 nan 8.370 nan 0.000 0.500 135 G N -0.176 108.741 108.800 0.195 0.000 2.753 135 G HA2 0.471 4.430 3.960 -0.002 0.000 0.297 135 G HA3 0.471 4.430 3.960 -0.002 0.000 0.297 135 G C -1.363 173.792 174.900 0.424 0.000 1.430 135 G CA -0.419 45.021 45.100 0.567 0.000 1.040 135 G HN -0.066 nan 8.290 nan 0.000 0.530 136 V N 2.757 122.828 119.914 0.260 0.000 2.448 136 V HA 0.669 4.788 4.120 -0.002 0.000 0.295 136 V C -0.211 176.047 176.094 0.274 0.000 1.025 136 V CA -0.720 61.662 62.300 0.136 0.000 0.859 136 V CB 1.462 33.280 31.823 -0.008 0.000 0.988 136 V HN 0.762 nan 8.190 nan 0.000 0.431 137 I N 3.406 124.098 120.570 0.205 0.000 2.730 137 I HA 0.844 5.013 4.170 -0.002 0.000 0.298 137 I C -0.508 175.702 176.117 0.155 0.000 1.089 137 I CA 0.136 61.561 61.300 0.209 0.000 1.041 137 I CB 2.290 40.375 38.000 0.141 0.000 1.235 137 I HN 0.743 nan 8.210 nan 0.000 0.423 138 S N 4.103 119.903 115.700 0.168 0.000 2.586 138 S HA 0.472 4.941 4.470 -0.002 0.000 0.277 138 S C -0.733 173.926 174.600 0.099 0.000 1.131 138 S CA -0.747 57.530 58.200 0.128 0.000 0.848 138 S CB 1.173 64.533 63.200 0.267 0.000 1.091 138 S HN 0.801 nan 8.310 nan 0.000 0.453 139 R N 1.496 121.987 120.500 -0.015 0.000 2.600 139 R HA 0.617 4.956 4.340 -0.002 0.000 0.392 139 R C 0.988 177.210 176.300 -0.131 0.000 1.032 139 R CA 0.358 56.438 56.100 -0.034 0.000 1.139 139 R CB -0.045 30.219 30.300 -0.059 0.000 1.400 139 R HN 0.392 nan 8.270 nan 0.000 0.566 140 A N 0.616 123.255 122.820 -0.301 0.000 2.132 140 A HA 0.306 4.625 4.320 -0.002 0.000 0.213 140 A C -0.148 177.065 177.584 -0.618 0.000 1.154 140 A CA 0.159 51.874 52.037 -0.536 0.000 0.753 140 A CB -0.119 18.411 19.000 -0.784 0.000 0.826 140 A HN 0.204 nan 8.150 nan 0.000 0.469 141 F N -1.679 118.262 119.950 -0.016 0.000 2.397 141 F HA 0.569 5.095 4.527 -0.001 0.000 0.331 141 F C 1.443 177.253 175.800 0.017 0.000 1.090 141 F CA -0.376 57.628 58.000 0.007 0.000 1.065 141 F CB 1.299 40.324 39.000 0.042 0.000 1.184 141 F HN 0.044 nan 8.300 nan 0.000 0.499 142 A N 1.395 124.344 122.820 0.214 0.000 1.933 142 A HA 0.069 4.388 4.320 -0.002 0.000 0.218 142 A C 0.874 178.525 177.584 0.113 0.000 1.175 142 A CA 1.692 53.805 52.037 0.126 0.000 0.628 142 A CB -0.531 18.534 19.000 0.109 0.000 0.814 142 A HN 0.726 nan 8.150 nan 0.000 0.444 143 S N -3.333 112.445 115.700 0.130 0.000 2.671 143 S HA 0.573 5.042 4.470 -0.002 0.000 0.277 143 S C 0.544 175.168 174.600 0.041 0.000 1.165 143 S CA -0.305 57.938 58.200 0.070 0.000 0.822 143 S CB 0.391 63.614 63.200 0.039 0.000 1.150 143 S HN 0.108 nan 8.310 nan 0.000 0.479 144 L N 1.242 122.463 121.223 -0.004 0.000 2.042 144 L HA -0.129 4.210 4.340 -0.002 0.000 0.210 144 L C 2.872 179.648 176.870 -0.156 0.000 1.076 144 L CA 1.739 56.541 54.840 -0.065 0.000 0.749 144 L CB -0.779 41.243 42.059 -0.063 0.000 0.893 144 L HN 0.825 nan 8.230 nan 0.000 0.432 145 N N 0.351 118.976 118.700 -0.124 0.000 2.069 145 N HA -0.230 4.509 4.740 -0.002 0.000 0.191 145 N C 1.428 176.817 175.510 -0.203 0.000 1.031 145 N CA 1.932 54.880 53.050 -0.171 0.000 0.852 145 N CB -0.140 38.289 38.487 -0.098 0.000 1.018 145 N HN 0.327 nan 8.380 nan 0.000 0.423 146 D N 0.855 121.195 120.400 -0.099 0.000 2.104 146 D HA -0.209 4.429 4.640 -0.002 0.000 0.194 146 D C 1.979 178.086 176.300 -0.321 0.000 0.994 146 D CA 0.956 54.930 54.000 -0.042 0.000 0.830 146 D CB -0.285 40.626 40.800 0.185 0.000 0.959 146 D HN 0.406 nan 8.370 nan 0.000 0.452 147 M N 0.813 120.155 119.600 -0.429 0.000 2.065 147 M HA -0.194 4.285 4.480 -0.002 0.000 0.259 147 M C 2.206 178.144 176.300 -0.603 0.000 1.069 147 M CA 1.482 56.325 55.300 -0.761 0.000 1.110 147 M CB -0.028 32.450 32.600 -0.202 0.000 1.328 147 M HN -0.153 nan 8.290 nan 0.000 0.405 148 V N 0.015 119.541 119.914 -0.647 0.000 2.343 148 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 148 V C 2.343 178.053 176.094 -0.640 0.000 1.051 148 V CA 2.107 63.785 62.300 -1.036 0.000 1.036 148 V CB -0.883 30.101 31.823 -1.399 0.000 0.654 148 V HN 0.548 nan 8.190 nan 0.000 0.451 149 S N -1.358 114.061 115.700 -0.469 0.000 2.356 149 S HA -0.245 4.224 4.470 -0.002 0.000 0.223 149 S C 1.589 176.122 174.600 -0.112 0.000 1.032 149 S CA 1.912 59.925 58.200 -0.312 0.000 1.005 149 S CB -0.482 62.489 63.200 -0.380 0.000 0.867 149 S HN 0.706 nan 8.310 nan 0.000 0.449 150 W N 0.776 121.974 121.300 -0.170 0.000 2.402 150 W HA -0.046 4.614 4.660 -0.000 0.000 0.286 150 W C 2.018 178.581 176.519 0.073 0.000 1.221 150 W CA 0.288 57.595 57.345 -0.062 0.000 1.257 150 W CB -0.317 28.980 29.460 -0.273 0.000 1.120 150 W HN 0.251 nan 8.180 nan 0.000 0.551 151 C N -0.051 119.365 119.300 0.194 0.000 2.906 151 C HA 0.071 4.530 4.460 -0.002 0.000 0.274 151 C C 2.340 177.468 174.990 0.230 0.000 1.257 151 C CA 0.065 59.207 59.018 0.207 0.000 1.695 151 C CB -2.026 25.854 27.740 0.232 0.000 1.958 151 C HN 0.466 nan 8.230 nan 0.000 0.619 152 H N 2.232 121.467 119.070 0.275 0.000 2.431 152 H HA -0.258 4.297 4.556 -0.001 0.000 0.297 152 H C 1.654 177.196 175.328 0.357 0.000 1.115 152 H CA 2.431 58.699 56.048 0.367 0.000 1.277 152 H CB -0.924 28.987 29.762 0.248 0.000 1.372 152 H HN 0.802 nan 8.280 nan 0.000 0.516 153 H N -0.645 118.141 119.070 -0.473 0.000 2.551 153 H HA 0.234 4.789 4.556 -0.002 0.000 0.266 153 H C 2.113 177.472 175.328 0.051 0.000 0.977 153 H CA 0.348 56.283 56.048 -0.188 0.000 1.163 153 H CB -0.167 29.431 29.762 -0.272 0.000 1.381 153 H HN 0.271 nan 8.280 nan 0.000 0.581 154 L N -0.019 120.982 121.223 -0.369 0.000 2.145 154 L HA 0.203 4.542 4.340 -0.002 0.000 0.201 154 L C -1.376 175.523 176.870 0.049 0.000 1.075 154 L CA -0.563 54.188 54.840 -0.149 0.000 0.773 154 L CB -0.815 41.099 42.059 -0.242 0.000 0.936 154 L HN 0.234 nan 8.230 nan 0.000 0.451 155 P HA 0.061 nan 4.420 nan 0.000 0.271 155 P C 0.071 177.362 177.300 -0.016 0.000 1.216 155 P CA 0.116 63.147 63.100 -0.116 0.000 0.776 155 P CB 0.694 32.132 31.700 -0.436 0.000 0.881 156 G N 1.590 110.380 108.800 -0.015 0.000 2.583 156 G HA2 -0.034 3.924 3.960 -0.002 0.000 0.275 156 G HA3 -0.034 3.924 3.960 -0.002 0.000 0.275 156 G C 0.669 175.572 174.900 0.004 0.000 1.342 156 G CA -0.286 44.808 45.100 -0.009 0.000 1.030 156 G HN 0.498 nan 8.290 nan 0.000 0.520 157 E N -0.569 119.635 120.200 0.007 0.000 2.204 157 E HA -0.096 4.253 4.350 -0.002 0.000 0.194 157 E C 1.927 178.537 176.600 0.016 0.000 0.989 157 E CA 0.808 57.220 56.400 0.019 0.000 0.824 157 E CB 0.138 29.845 29.700 0.012 0.000 0.756 157 E HN 0.321 nan 8.360 nan 0.000 0.477 158 Q N -0.173 119.629 119.800 0.002 0.000 2.219 158 Q HA 0.161 4.500 4.340 -0.002 0.000 0.209 158 Q C 0.585 176.584 176.000 -0.001 0.000 0.854 158 Q CA 0.021 55.828 55.803 0.006 0.000 0.960 158 Q CB 1.199 29.939 28.738 0.004 0.000 1.116 158 Q HN 0.091 nan 8.270 nan 0.000 0.500 159 G N 1.084 109.868 108.800 -0.026 0.000 2.606 159 G HA2 0.398 4.357 3.960 -0.002 0.000 0.252 159 G HA3 0.398 4.357 3.960 -0.002 0.000 0.252 159 G C -0.178 174.650 174.900 -0.120 0.000 1.206 159 G CA -0.347 44.720 45.100 -0.055 0.000 0.861 159 G HN 0.074 nan 8.290 nan 0.000 0.561 160 R N -1.097 119.317 120.500 -0.142 0.000 2.867 160 R HA 0.471 4.810 4.340 -0.002 0.000 0.268 160 R C -1.567 174.476 176.300 -0.427 0.000 1.014 160 R CA -0.720 55.218 56.100 -0.270 0.000 0.946 160 R CB 1.906 32.043 30.300 -0.272 0.000 1.208 160 R HN 0.389 nan 8.270 nan 0.000 0.477 161 F N 1.163 120.996 119.950 -0.195 0.000 2.427 161 F HA 0.401 4.927 4.527 -0.002 0.000 0.346 161 F C -0.543 175.085 175.800 -0.287 0.000 1.120 161 F CA -0.573 57.355 58.000 -0.120 0.000 1.033 161 F CB 1.023 39.971 39.000 -0.086 0.000 1.126 161 F HN 0.276 nan 8.300 nan 0.000 0.462 162 Y N 1.948 122.385 120.300 0.229 0.000 2.335 162 Y HA 0.695 5.244 4.550 -0.001 0.000 0.338 162 Y C -0.070 175.914 175.900 0.139 0.000 0.977 162 Y CA -1.059 57.135 58.100 0.157 0.000 1.114 162 Y CB 1.834 40.364 38.460 0.115 0.000 1.182 162 Y HN 0.657 nan 8.280 nan 0.000 0.463 163 A N 3.809 126.764 122.820 0.224 0.000 2.381 163 A HA 0.653 4.972 4.320 -0.002 0.000 0.299 163 A C -1.968 175.699 177.584 0.139 0.000 1.049 163 A CA -0.650 51.486 52.037 0.166 0.000 0.715 163 A CB 1.037 20.110 19.000 0.121 0.000 1.222 163 A HN 0.667 nan 8.150 nan 0.000 0.428 164 L N 2.731 124.028 121.223 0.123 0.000 2.264 164 L HA 0.572 4.911 4.340 -0.002 0.000 0.289 164 L C -0.240 176.687 176.870 0.095 0.000 1.044 164 L CA 0.208 55.110 54.840 0.103 0.000 0.807 164 L CB 0.603 42.715 42.059 0.088 0.000 1.192 164 L HN 0.634 nan 8.230 nan 0.000 0.425 165 K N 2.657 123.119 120.400 0.103 0.000 2.316 165 K HA 0.638 4.957 4.320 -0.002 0.000 0.234 165 K C 0.306 176.977 176.600 0.117 0.000 1.054 165 K CA -0.134 56.212 56.287 0.099 0.000 0.879 165 K CB 1.527 34.079 32.500 0.085 0.000 1.252 165 K HN 0.653 nan 8.250 nan 0.000 0.471 166 G N -0.106 108.759 108.800 0.108 0.000 2.618 166 G HA2 -0.051 3.907 3.960 -0.002 0.000 0.222 166 G HA3 -0.051 3.907 3.960 -0.002 0.000 0.222 166 G C 0.151 175.179 174.900 0.213 0.000 1.520 166 G CA 0.418 45.588 45.100 0.117 0.000 0.930 166 G HN 0.349 nan 8.290 nan 0.000 0.547 167 Q N 0.007 119.895 119.800 0.146 0.000 2.317 167 Q HA 0.321 4.659 4.340 -0.002 0.000 0.229 167 Q C 0.096 176.067 176.000 -0.049 0.000 0.984 167 Q CA -0.822 55.068 55.803 0.144 0.000 0.911 167 Q CB 1.127 29.899 28.738 0.057 0.000 1.217 167 Q HN 0.265 nan 8.270 nan 0.000 0.501 168 M N 4.999 124.360 119.600 -0.399 0.000 2.409 168 M HA 0.006 4.485 4.480 -0.002 0.000 0.376 168 M C -1.973 174.176 176.300 -0.251 0.000 1.631 168 M CA -0.524 54.383 55.300 -0.654 0.000 0.987 168 M CB 0.350 32.652 32.600 -0.498 0.000 2.090 168 M HN 0.163 nan 8.290 nan 0.000 0.474 169 P HA 0.064 nan 4.420 nan 0.000 0.230 169 P C -0.486 176.771 177.300 -0.071 0.000 1.791 169 P CA 0.137 63.188 63.100 -0.081 0.000 1.020 169 P CB -0.197 31.477 31.700 -0.043 0.000 1.977 170 E N 0.609 120.765 120.200 -0.073 0.000 2.031 170 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 170 E C 1.064 177.644 176.600 -0.033 0.000 0.994 170 E CA 1.282 57.651 56.400 -0.053 0.000 0.800 170 E CB -0.046 29.625 29.700 -0.048 0.000 0.752 170 E HN 0.369 nan 8.360 nan 0.000 0.447 171 D N 0.759 121.143 120.400 -0.026 0.000 2.097 171 D HA -0.149 4.490 4.640 -0.002 0.000 0.195 171 D C 1.809 178.099 176.300 -0.016 0.000 0.989 171 D CA 1.033 55.022 54.000 -0.017 0.000 0.827 171 D CB -0.215 40.578 40.800 -0.011 0.000 0.966 171 D HN 0.229 nan 8.370 nan 0.000 0.456 172 E N 0.101 120.291 120.200 -0.017 0.000 2.110 172 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 172 E C 2.351 178.938 176.600 -0.023 0.000 0.988 172 E CA 0.433 56.824 56.400 -0.016 0.000 0.804 172 E CB -0.033 29.660 29.700 -0.011 0.000 0.745 172 E HN 0.326 nan 8.360 nan 0.000 0.458 173 I N 0.976 121.531 120.570 -0.025 0.000 2.286 173 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 173 I C 2.495 178.602 176.117 -0.017 0.000 1.115 173 I CA 0.833 62.120 61.300 -0.022 0.000 1.392 173 I CB -0.268 37.718 38.000 -0.024 0.000 1.065 173 I HN 0.070 nan 8.210 nan 0.000 0.418 174 A N 0.313 123.123 122.820 -0.017 0.000 2.015 174 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 174 A C 1.842 179.419 177.584 -0.012 0.000 1.163 174 A CA 1.139 53.168 52.037 -0.013 0.000 0.646 174 A CB -0.358 18.635 19.000 -0.013 0.000 0.806 174 A HN 0.308 nan 8.150 nan 0.000 0.448 175 L N -0.159 121.055 121.223 -0.015 0.000 2.629 175 L HA 0.332 4.671 4.340 -0.002 0.000 0.230 175 L C 0.390 177.246 176.870 -0.024 0.000 1.151 175 L CA 0.328 55.157 54.840 -0.017 0.000 0.924 175 L CB -1.171 40.877 42.059 -0.017 0.000 1.137 175 L HN 0.305 nan 8.230 nan 0.000 0.457 176 L N 1.016 122.228 121.223 -0.019 0.000 2.371 176 L HA 0.269 4.608 4.340 -0.002 0.000 0.272 176 L C -1.699 175.184 176.870 0.021 0.000 1.124 176 L CA -1.654 53.176 54.840 -0.016 0.000 0.816 176 L CB 0.898 42.952 42.059 -0.008 0.000 1.129 176 L HN 0.008 nan 8.230 nan 0.000 0.448 177 P HA -0.027 nan 4.420 nan 0.000 0.268 177 P C 0.391 177.737 177.300 0.076 0.000 1.205 177 P CA -0.225 62.928 63.100 0.088 0.000 0.771 177 P CB 0.558 32.365 31.700 0.179 0.000 0.858 178 E N 2.337 122.543 120.200 0.009 0.000 2.219 178 E HA -0.254 4.095 4.350 -0.002 0.000 0.198 178 E C 0.661 177.215 176.600 -0.075 0.000 0.998 178 E CA 1.600 57.987 56.400 -0.023 0.000 0.818 178 E CB 0.035 29.715 29.700 -0.033 0.000 0.741 178 E HN 0.404 nan 8.360 nan 0.000 0.477 179 E N -0.860 119.248 120.200 -0.154 0.000 2.472 179 E HA -0.045 4.304 4.350 -0.002 0.000 0.200 179 E C -0.419 175.781 176.600 -0.667 0.000 1.046 179 E CA 0.448 56.608 56.400 -0.399 0.000 0.871 179 E CB -0.207 29.175 29.700 -0.531 0.000 0.806 179 E HN 0.274 nan 8.360 nan 0.000 0.533 180 Y N 0.188 120.473 120.300 -0.025 0.000 2.462 180 Y HA 0.331 4.880 4.550 -0.002 0.000 0.346 180 Y C -0.035 175.858 175.900 -0.012 0.000 0.976 180 Y CA -1.286 56.805 58.100 -0.015 0.000 1.044 180 Y CB 1.555 39.966 38.460 -0.081 0.000 1.230 180 Y HN -0.192 nan 8.280 nan 0.000 0.455 181 Q N 0.464 120.349 119.800 0.142 0.000 2.375 181 Q HA 0.722 5.061 4.340 -0.002 0.000 0.271 181 Q C -1.863 174.186 176.000 0.082 0.000 1.074 181 Q CA -1.146 54.706 55.803 0.081 0.000 0.808 181 Q CB 2.214 30.981 28.738 0.049 0.000 1.327 181 Q HN 0.471 nan 8.270 nan 0.000 0.441 182 V N 3.488 123.432 119.914 0.051 0.000 2.397 182 V HA -0.036 4.083 4.120 -0.002 0.000 0.262 182 V C 1.189 177.304 176.094 0.036 0.000 1.047 182 V CA 0.376 62.699 62.300 0.038 0.000 1.003 182 V CB 0.502 32.337 31.823 0.021 0.000 1.037 182 V HN 1.033 nan 8.190 nan 0.000 0.480 183 E N 3.614 123.837 120.200 0.038 0.000 2.158 183 E HA -0.030 4.318 4.350 -0.002 0.000 0.191 183 E C 0.689 177.310 176.600 0.035 0.000 0.982 183 E CA 0.937 57.359 56.400 0.037 0.000 0.823 183 E CB 0.429 30.151 29.700 0.037 0.000 0.766 183 E HN 0.840 nan 8.360 nan 0.000 0.468 184 S N -1.626 114.092 115.700 0.030 0.000 2.578 184 S HA 0.437 4.906 4.470 -0.002 0.000 0.272 184 S C -1.184 173.433 174.600 0.028 0.000 1.145 184 S CA -1.070 57.150 58.200 0.033 0.000 0.835 184 S CB 2.045 65.273 63.200 0.046 0.000 1.104 184 S HN -0.080 nan 8.310 nan 0.000 0.458 185 V N 1.595 121.527 119.914 0.029 0.000 2.525 185 V HA 0.544 4.663 4.120 -0.002 0.000 0.299 185 V C -0.818 175.290 176.094 0.022 0.000 1.034 185 V CA -0.626 61.699 62.300 0.041 0.000 0.863 185 V CB 1.715 33.576 31.823 0.063 0.000 0.999 185 V HN 0.864 nan 8.190 nan 0.000 0.423 186 V N 4.919 124.811 119.914 -0.037 0.000 2.333 186 V HA 0.364 4.482 4.120 -0.002 0.000 0.274 186 V C 0.268 176.282 176.094 -0.133 0.000 1.028 186 V CA -0.729 61.480 62.300 -0.151 0.000 0.851 186 V CB 1.340 32.895 31.823 -0.447 0.000 1.000 186 V HN 0.830 nan 8.190 nan 0.000 0.456 187 K N 5.836 126.164 120.400 -0.119 0.000 2.285 187 K HA 0.502 4.821 4.320 -0.002 0.000 0.286 187 K C -1.002 175.465 176.600 -0.223 0.000 1.072 187 K CA -0.432 55.682 56.287 -0.288 0.000 0.913 187 K CB 0.503 32.885 32.500 -0.197 0.000 1.067 187 K HN 0.608 nan 8.250 nan 0.000 0.479 188 L N 4.800 125.878 121.223 -0.242 0.000 2.282 188 L HA 0.294 4.633 4.340 -0.002 0.000 0.288 188 L C -0.202 176.604 176.870 -0.106 0.000 1.033 188 L CA -0.475 54.291 54.840 -0.124 0.000 0.807 188 L CB 1.656 43.668 42.059 -0.078 0.000 1.209 188 L HN 0.597 nan 8.230 nan 0.000 0.423 189 Q N 3.067 122.833 119.800 -0.056 0.000 2.674 189 Q HA 0.302 4.641 4.340 -0.002 0.000 0.249 189 Q C -0.153 175.838 176.000 -0.016 0.000 1.011 189 Q CA -0.227 55.552 55.803 -0.040 0.000 0.734 189 Q CB 1.884 30.601 28.738 -0.034 0.000 1.201 189 Q HN 0.578 nan 8.270 nan 0.000 0.498 190 V N -0.020 119.886 119.914 -0.012 0.000 3.054 190 V HA 0.143 4.262 4.120 -0.002 0.000 0.227 190 V C -1.183 174.909 176.094 -0.005 0.000 1.252 190 V CA -0.044 62.255 62.300 -0.003 0.000 1.279 190 V CB -0.946 30.880 31.823 0.006 0.000 1.118 190 V HN 0.533 nan 8.190 nan 0.000 0.504 195 G N 0.252 109.052 108.800 -0.001 0.000 3.639 195 G HA2 0.217 4.176 3.960 -0.002 0.000 0.279 195 G HA3 0.217 4.176 3.960 -0.002 0.000 0.279 195 G C -0.317 174.577 174.900 -0.011 0.000 1.312 195 G CA -0.028 45.069 45.100 -0.005 0.000 1.355 195 G HN 0.190 nan 8.290 nan 0.000 0.595 196 E N 0.429 120.628 120.200 -0.000 0.000 2.259 196 E HA 0.441 4.790 4.350 -0.002 0.000 0.281 196 E C -0.204 176.392 176.600 -0.007 0.000 1.037 196 E CA -0.338 56.057 56.400 -0.009 0.000 0.854 196 E CB 0.772 30.494 29.700 0.037 0.000 1.051 196 E HN 0.121 nan 8.360 nan 0.000 0.409 197 R N 1.988 122.432 120.500 -0.093 0.000 2.621 197 R HA 0.343 4.682 4.340 -0.002 0.000 0.284 197 R C -1.459 174.706 176.300 -0.225 0.000 0.998 197 R CA -0.527 55.532 56.100 -0.069 0.000 0.895 197 R CB 1.234 31.509 30.300 -0.041 0.000 1.195 197 R HN 0.513 nan 8.270 nan 0.000 0.450 198 H N 3.614 122.684 119.070 -0.000 0.000 2.744 198 H HA 0.287 4.842 4.556 -0.002 0.000 0.339 198 H C -1.247 174.078 175.328 -0.006 0.000 1.004 198 H CA -0.820 55.221 56.048 -0.012 0.000 1.257 198 H CB 2.095 31.854 29.762 -0.004 0.000 1.552 198 H HN 0.253 nan 8.280 nan 0.000 0.522 199 L N 4.825 126.086 121.223 0.062 0.000 2.257 199 L HA 0.276 4.615 4.340 -0.002 0.000 0.290 199 L C -0.852 176.062 176.870 0.073 0.000 1.044 199 L CA -0.464 54.411 54.840 0.058 0.000 0.810 199 L CB 0.763 42.811 42.059 -0.018 0.000 1.193 199 L HN 0.281 nan 8.230 nan 0.000 0.425 200 V N 6.114 126.082 119.914 0.090 0.000 2.407 200 V HA 0.432 4.551 4.120 -0.002 0.000 0.278 200 V C -0.200 175.917 176.094 0.037 0.000 1.037 200 V CA -0.636 61.699 62.300 0.058 0.000 0.900 200 V CB 1.559 33.408 31.823 0.043 0.000 0.983 200 V HN 0.509 nan 8.190 nan 0.000 0.459 201 V N 6.865 126.775 119.914 -0.006 0.000 2.357 201 V HA 0.534 4.653 4.120 -0.002 0.000 0.284 201 V C -0.176 175.888 176.094 -0.050 0.000 1.018 201 V CA -0.322 61.904 62.300 -0.123 0.000 0.841 201 V CB 1.324 33.091 31.823 -0.094 0.000 0.991 201 V HN 0.668 nan 8.190 nan 0.000 0.437 202 I N 4.546 125.108 120.570 -0.014 0.000 2.603 202 I HA 0.612 4.781 4.170 -0.002 0.000 0.300 202 I C -0.155 176.119 176.117 0.262 0.000 1.017 202 I CA -0.674 60.702 61.300 0.126 0.000 1.098 202 I CB 2.224 40.294 38.000 0.118 0.000 1.279 202 I HN 0.485 nan 8.210 nan 0.000 0.437 203 K N 3.177 123.737 120.400 0.267 0.000 2.477 203 K HA 0.745 5.064 4.320 -0.002 0.000 0.255 203 K C -1.072 175.743 176.600 0.358 0.000 0.952 203 K CA -0.886 55.572 56.287 0.286 0.000 0.826 203 K CB 2.479 35.053 32.500 0.125 0.000 1.331 203 K HN 0.661 nan 8.250 nan 0.000 0.437 204 A N 2.190 125.238 122.820 0.381 0.000 2.409 204 A HA 0.207 4.525 4.320 -0.002 0.000 0.262 204 A C -0.208 177.383 177.584 0.010 0.000 1.113 204 A CA -0.444 51.699 52.037 0.178 0.000 0.790 204 A CB -0.007 19.119 19.000 0.211 0.000 1.046 204 A HN 0.634 nan 8.150 nan 0.000 0.496 205 N N 2.248 120.883 118.700 -0.108 0.000 2.513 205 N HA 0.079 4.818 4.740 -0.002 0.000 0.268 205 N C -0.091 175.380 175.510 -0.066 0.000 1.180 205 N CA 0.066 53.074 53.050 -0.069 0.000 0.948 205 N CB 0.692 39.125 38.487 -0.090 0.000 1.083 205 N HN 0.470 nan 8.380 nan 0.000 0.455 206 K N 2.299 122.681 120.400 -0.031 0.000 2.355 206 K HA 0.215 4.534 4.320 -0.002 0.000 0.270 206 K C 0.875 177.455 176.600 -0.033 0.000 1.003 206 K CA -0.237 56.036 56.287 -0.023 0.000 0.957 206 K CB 0.522 33.017 32.500 -0.009 0.000 0.939 206 K HN 0.409 nan 8.250 nan 0.000 0.482 207 I N 0.000 120.553 120.570 -0.028 0.000 2.984 207 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 207 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 207 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 207 I HN 0.000 nan 8.210 nan 0.000 0.494