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 1oge_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F 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 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 K N 1.599 121.965 120.400 -0.058 0.000 2.416 2 K HA 0.169 4.489 4.320 -0.000 0.000 0.283 2 K C 0.358 176.886 176.600 -0.119 0.000 1.037 2 K CA 0.268 56.511 56.287 -0.073 0.000 0.995 2 K CB 0.811 33.285 32.500 -0.043 0.000 0.938 2 K HN 0.527 nan 8.250 nan 0.000 0.475 3 K N 2.228 122.492 120.400 -0.226 0.000 2.076 3 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 3 K C 0.449 176.798 176.600 -0.419 0.000 1.051 3 K CA 0.894 56.939 56.287 -0.403 0.000 0.949 3 K CB 0.064 32.146 32.500 -0.696 0.000 0.726 3 K HN 0.597 nan 8.250 nan 0.000 0.443 4 H N -1.146 117.925 119.070 0.002 0.000 2.737 4 H HA 0.461 5.017 4.556 -0.000 0.000 0.358 4 H C 0.628 175.959 175.328 0.004 0.000 1.187 4 H CA -0.045 56.005 56.048 0.003 0.000 1.221 4 H CB 1.337 31.102 29.762 0.005 0.000 1.799 4 H HN 0.333 nan 8.280 nan 0.000 0.568 5 G N 0.105 108.996 108.800 0.152 0.000 2.728 5 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.294 5 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.294 5 G C -0.312 174.620 174.900 0.053 0.000 1.342 5 G CA -0.363 44.786 45.100 0.082 0.000 0.866 5 G HN 0.705 nan 8.290 nan 0.000 0.534 6 I N 0.110 120.704 120.570 0.040 0.000 2.752 6 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 6 I C 1.857 177.984 176.117 0.018 0.000 1.188 6 I CA -0.121 61.197 61.300 0.030 0.000 1.427 6 I CB 0.767 38.786 38.000 0.032 0.000 1.365 6 I HN 0.752 nan 8.210 nan 0.000 0.585 7 L N 7.405 128.635 121.223 0.012 0.000 2.131 7 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 7 L C 1.151 178.011 176.870 -0.017 0.000 1.087 7 L CA 1.155 55.994 54.840 -0.002 0.000 0.767 7 L CB -0.584 41.475 42.059 0.000 0.000 0.917 7 L HN 0.669 nan 8.230 nan 0.000 0.441 8 N N -0.261 118.433 118.700 -0.009 0.000 2.452 8 N HA -0.082 4.658 4.740 -0.000 0.000 0.266 8 N C 1.232 176.704 175.510 -0.063 0.000 1.209 8 N CA 0.737 53.770 53.050 -0.029 0.000 0.929 8 N CB 1.206 39.703 38.487 0.018 0.000 1.063 8 N HN 0.433 nan 8.380 nan 0.000 0.472 9 S N 4.030 119.634 115.700 -0.160 0.000 2.382 9 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 9 S C 1.441 175.949 174.600 -0.154 0.000 1.027 9 S CA 0.826 58.916 58.200 -0.184 0.000 0.991 9 S CB -0.413 62.636 63.200 -0.252 0.000 0.823 9 S HN 0.679 nan 8.310 nan 0.000 0.469 10 H N 1.922 121.001 119.070 0.016 0.000 2.326 10 H HA 0.140 4.696 4.556 -0.000 0.000 0.301 10 H C 2.277 177.616 175.328 0.019 0.000 1.081 10 H CA 1.452 57.510 56.048 0.017 0.000 1.334 10 H CB -0.658 29.115 29.762 0.018 0.000 1.385 10 H HN 0.363 nan 8.280 nan 0.000 0.504 11 L N 0.348 121.649 121.223 0.130 0.000 2.083 11 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 11 L C 2.887 179.791 176.870 0.056 0.000 1.083 11 L CA 0.826 55.716 54.840 0.084 0.000 0.752 11 L CB -0.528 41.573 42.059 0.070 0.000 0.899 11 L HN 0.216 nan 8.230 nan 0.000 0.433 12 A N 0.415 123.257 122.820 0.036 0.000 1.908 12 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 12 A C 2.312 179.915 177.584 0.033 0.000 1.181 12 A CA 1.765 53.819 52.037 0.028 0.000 0.627 12 A CB -0.340 18.666 19.000 0.010 0.000 0.818 12 A HN 0.343 nan 8.150 nan 0.000 0.445 13 K N -0.569 119.854 120.400 0.038 0.000 2.097 13 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 13 K C 1.724 178.350 176.600 0.043 0.000 1.049 13 K CA 1.194 57.505 56.287 0.041 0.000 0.933 13 K CB -0.232 32.298 32.500 0.051 0.000 0.717 13 K HN 0.385 nan 8.250 nan 0.000 0.442 14 I N 1.305 121.905 120.570 0.050 0.000 2.233 14 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 14 I C 2.208 178.347 176.117 0.038 0.000 1.093 14 I CA 1.367 62.693 61.300 0.043 0.000 1.380 14 I CB -0.934 37.094 38.000 0.047 0.000 1.067 14 I HN 0.161 nan 8.210 nan 0.000 0.413 15 L N 0.708 121.955 121.223 0.040 0.000 2.083 15 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 15 L C 2.798 179.690 176.870 0.037 0.000 1.083 15 L CA 1.265 56.128 54.840 0.038 0.000 0.752 15 L CB -0.795 41.288 42.059 0.040 0.000 0.899 15 L HN 0.176 nan 8.230 nan 0.000 0.433 16 A N -0.285 122.557 122.820 0.036 0.000 1.986 16 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 16 A C 1.812 179.417 177.584 0.035 0.000 1.171 16 A CA 2.070 54.128 52.037 0.035 0.000 0.640 16 A CB -0.400 18.619 19.000 0.032 0.000 0.811 16 A HN 0.367 nan 8.150 nan 0.000 0.451 17 D N -0.679 119.741 120.400 0.033 0.000 2.339 17 D HA 0.160 4.799 4.640 -0.000 0.000 0.217 17 D C 0.306 176.625 176.300 0.031 0.000 1.050 17 D CA -0.018 54.000 54.000 0.031 0.000 0.856 17 D CB -0.088 40.728 40.800 0.026 0.000 0.922 17 D HN 0.378 nan 8.370 nan 0.000 0.518 18 L N 0.960 122.202 121.223 0.032 0.000 2.540 18 L HA 0.196 4.536 4.340 -0.000 0.000 0.276 18 L C 1.199 178.093 176.870 0.039 0.000 1.212 18 L CA 0.053 54.912 54.840 0.031 0.000 0.893 18 L CB 0.626 42.704 42.059 0.031 0.000 1.138 18 L HN -0.079 nan 8.230 nan 0.000 0.491 19 G N 1.130 109.953 108.800 0.039 0.000 2.568 19 G HA2 0.233 4.192 3.960 -0.000 0.000 0.313 19 G HA3 0.233 4.192 3.960 -0.000 0.000 0.313 19 G C -1.066 173.882 174.900 0.080 0.000 1.227 19 G CA -0.576 44.558 45.100 0.057 0.000 0.979 19 G HN 0.710 nan 8.290 nan 0.000 0.486 20 H N -0.169 118.877 119.070 -0.040 0.000 3.107 20 H HA 0.116 4.672 4.556 0.000 0.000 0.301 20 H C 1.443 176.743 175.328 -0.047 0.000 0.981 20 H CA 1.647 57.657 56.048 -0.062 0.000 1.443 20 H CB 0.398 30.106 29.762 -0.090 0.000 1.479 20 H HN 0.989 nan 8.280 nan 0.000 0.564 21 T N 0.573 115.032 114.554 -0.158 0.000 5.686 21 T HA -0.210 4.140 4.350 -0.000 0.000 0.270 21 T C -0.008 174.630 174.700 -0.102 0.000 2.206 21 T CA 0.779 62.749 62.100 -0.217 0.000 3.748 21 T CB -1.602 67.074 68.868 -0.320 0.000 0.697 21 T HN 0.643 nan 8.240 nan 0.000 1.085 22 D N 2.335 122.706 120.400 -0.049 0.000 2.382 22 D HA 0.534 5.174 4.640 -0.000 0.000 0.240 22 D C 0.455 176.732 176.300 -0.037 0.000 1.146 22 D CA 0.260 54.239 54.000 -0.036 0.000 0.897 22 D CB 0.828 41.622 40.800 -0.010 0.000 1.197 22 D HN 0.634 nan 8.370 nan 0.000 0.432 23 K N 0.905 121.280 120.400 -0.042 0.000 2.318 23 K HA 0.662 4.982 4.320 -0.000 0.000 0.249 23 K C -0.269 176.313 176.600 -0.031 0.000 0.942 23 K CA -0.802 55.458 56.287 -0.046 0.000 0.808 23 K CB 2.163 34.619 32.500 -0.073 0.000 1.189 23 K HN 0.428 nan 8.250 nan 0.000 0.428 24 I N -1.945 118.614 120.570 -0.018 0.000 2.934 24 I HA 0.645 4.815 4.170 -0.000 0.000 0.306 24 I C -0.996 175.130 176.117 0.016 0.000 1.110 24 I CA -1.236 60.065 61.300 0.002 0.000 1.019 24 I CB 2.030 40.043 38.000 0.022 0.000 1.227 24 I HN 0.183 nan 8.210 nan 0.000 0.434 25 V N 5.044 124.980 119.914 0.037 0.000 2.555 25 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 25 V C -0.091 176.083 176.094 0.134 0.000 1.038 25 V CA -0.478 61.874 62.300 0.087 0.000 0.887 25 V CB 1.872 33.732 31.823 0.062 0.000 0.991 25 V HN 0.538 nan 8.190 nan 0.000 0.434 26 I N 3.760 124.456 120.570 0.210 0.000 2.362 26 I HA 0.775 4.945 4.170 -0.000 0.000 0.289 26 I C 0.199 176.520 176.117 0.340 0.000 0.994 26 I CA -0.320 61.121 61.300 0.235 0.000 1.158 26 I CB 1.676 39.799 38.000 0.206 0.000 1.315 26 I HN 0.737 nan 8.210 nan 0.000 0.451 27 A N 4.550 127.529 122.820 0.265 0.000 2.469 27 A HA 0.690 5.010 4.320 -0.000 0.000 0.299 27 A C -1.005 176.680 177.584 0.169 0.000 1.098 27 A CA -0.755 51.414 52.037 0.221 0.000 0.737 27 A CB 1.370 20.468 19.000 0.163 0.000 1.312 27 A HN 0.750 nan 8.150 nan 0.000 0.414 28 D N 0.330 120.772 120.400 0.070 0.000 2.398 28 D HA 0.431 5.071 4.640 -0.000 0.000 0.247 28 D C 1.055 177.355 176.300 -0.000 0.000 1.227 28 D CA 0.151 54.160 54.000 0.016 0.000 0.980 28 D CB 0.648 41.386 40.800 -0.104 0.000 1.106 28 D HN 0.545 nan 8.370 nan 0.000 0.493 29 A N -0.433 122.366 122.820 -0.034 0.000 2.225 29 A HA 0.149 4.469 4.320 -0.000 0.000 0.215 29 A C 1.834 179.335 177.584 -0.139 0.000 1.164 29 A CA 1.306 53.308 52.037 -0.058 0.000 0.710 29 A CB -1.025 17.951 19.000 -0.041 0.000 0.780 29 A HN 0.673 nan 8.150 nan 0.000 0.473 30 G N -1.435 107.259 108.800 -0.176 0.000 2.939 30 G HA2 0.361 4.321 3.960 -0.000 0.000 0.216 30 G HA3 0.361 4.321 3.960 -0.000 0.000 0.216 30 G C 0.348 175.201 174.900 -0.079 0.000 1.125 30 G CA -0.175 44.828 45.100 -0.161 0.000 0.766 30 G HN 0.373 nan 8.290 nan 0.000 0.541 31 L N 3.159 124.362 121.223 -0.032 0.000 2.540 31 L HA 0.298 4.638 4.340 -0.000 0.000 0.276 31 L C -1.609 175.279 176.870 0.029 0.000 1.212 31 L CA -1.327 53.536 54.840 0.037 0.000 0.893 31 L CB 0.264 42.383 42.059 0.099 0.000 1.138 31 L HN -0.038 nan 8.230 nan 0.000 0.491 32 P HA 0.154 nan 4.420 nan 0.000 0.278 32 P C -1.264 176.045 177.300 0.015 0.000 1.238 32 P CA -0.358 62.751 63.100 0.015 0.000 0.794 32 P CB 1.366 33.073 31.700 0.011 0.000 0.955 33 V N 5.068 124.986 119.914 0.006 0.000 2.370 33 V HA 0.239 4.359 4.120 -0.000 0.000 0.279 33 V C -1.864 174.225 176.094 -0.010 0.000 1.029 33 V CA -1.564 60.736 62.300 0.000 0.000 0.870 33 V CB 0.671 32.494 31.823 0.001 0.000 0.984 33 V HN 0.583 nan 8.190 nan 0.000 0.451 34 P HA 0.114 nan 4.420 nan 0.000 0.267 34 P C -0.500 176.788 177.300 -0.020 0.000 1.200 34 P CA -0.282 62.804 63.100 -0.024 0.000 0.772 34 P CB 0.356 32.035 31.700 -0.036 0.000 0.855 35 D N 1.008 121.398 120.400 -0.018 0.000 2.455 35 D HA 0.269 4.908 4.640 -0.000 0.000 0.241 35 D C 1.562 177.852 176.300 -0.017 0.000 1.138 35 D CA 1.646 55.637 54.000 -0.015 0.000 0.877 35 D CB 0.347 41.139 40.800 -0.013 0.000 1.187 35 D HN 0.657 nan 8.370 nan 0.000 0.451 36 G N 1.087 109.878 108.800 -0.015 0.000 2.217 36 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 36 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 36 G C 0.242 175.133 174.900 -0.016 0.000 0.990 36 G CA 0.074 45.165 45.100 -0.015 0.000 0.627 36 G HN 0.511 nan 8.290 nan 0.000 0.522 37 V N 2.189 122.093 119.914 -0.018 0.000 2.407 37 V HA 0.625 4.745 4.120 -0.000 0.000 0.278 37 V C 0.803 176.888 176.094 -0.014 0.000 1.037 37 V CA -0.636 61.653 62.300 -0.018 0.000 0.900 37 V CB 1.530 33.339 31.823 -0.023 0.000 0.983 37 V HN 0.532 nan 8.190 nan 0.000 0.459 38 L N 5.534 126.750 121.223 -0.012 0.000 2.490 38 L HA 0.241 4.581 4.340 -0.000 0.000 0.274 38 L C 0.186 177.048 176.870 -0.013 0.000 1.201 38 L CA 0.729 55.561 54.840 -0.013 0.000 0.869 38 L CB 0.164 42.218 42.059 -0.009 0.000 1.123 38 L HN 0.716 nan 8.230 nan 0.000 0.484 39 K N 6.408 126.795 120.400 -0.021 0.000 2.394 39 K HA 0.483 4.803 4.320 -0.000 0.000 0.260 39 K C -1.381 175.196 176.600 -0.038 0.000 0.967 39 K CA -0.514 55.763 56.287 -0.017 0.000 0.855 39 K CB 0.738 33.230 32.500 -0.014 0.000 1.101 39 K HN 0.707 nan 8.250 nan 0.000 0.433 40 I N 3.559 124.116 120.570 -0.022 0.000 2.354 40 I HA 0.131 4.301 4.170 -0.000 0.000 0.286 40 I C -0.549 175.568 176.117 -0.001 0.000 1.007 40 I CA -0.754 60.522 61.300 -0.041 0.000 1.167 40 I CB 1.456 39.458 38.000 0.004 0.000 1.320 40 I HN 0.548 nan 8.210 nan 0.000 0.458 41 D N 7.255 127.648 120.400 -0.012 0.000 2.373 41 D HA 0.294 4.934 4.640 -0.000 0.000 0.227 41 D C 0.474 176.799 176.300 0.041 0.000 1.091 41 D CA -0.162 53.851 54.000 0.021 0.000 0.840 41 D CB 1.416 42.224 40.800 0.013 0.000 1.060 41 D HN 0.453 nan 8.370 nan 0.000 0.502 42 L N 2.233 123.491 121.223 0.058 0.000 2.585 42 L HA 0.076 4.416 4.340 -0.000 0.000 0.226 42 L C 1.194 178.099 176.870 0.058 0.000 1.113 42 L CA -0.163 54.715 54.840 0.064 0.000 0.876 42 L CB -0.145 41.954 42.059 0.067 0.000 1.072 42 L HN 0.299 nan 8.230 nan 0.000 0.468 43 S N 0.053 115.791 115.700 0.063 0.000 2.558 43 S HA 0.069 4.539 4.470 -0.000 0.000 0.288 43 S C 0.481 175.110 174.600 0.048 0.000 1.318 43 S CA -0.289 57.950 58.200 0.066 0.000 1.056 43 S CB 1.623 64.878 63.200 0.091 0.000 0.853 43 S HN 0.164 nan 8.310 nan 0.000 0.505 44 L N 1.536 122.779 121.223 0.034 0.000 2.663 44 L HA 0.519 4.859 4.340 -0.000 0.000 0.218 44 L C 0.203 177.073 176.870 0.000 0.000 1.043 44 L CA 1.053 55.903 54.840 0.017 0.000 0.876 44 L CB -0.244 41.821 42.059 0.010 0.000 1.263 44 L HN 1.055 nan 8.230 nan 0.000 0.486 45 K N -1.950 118.439 120.400 -0.019 0.000 2.658 45 K HA 0.450 4.770 4.320 -0.000 0.000 0.293 45 K C -2.878 173.637 176.600 -0.142 0.000 1.026 45 K CA -1.754 54.489 56.287 -0.074 0.000 0.871 45 K CB 0.450 32.902 32.500 -0.080 0.000 1.524 45 K HN -0.379 nan 8.250 nan 0.000 0.400 46 P HA -0.034 nan 4.420 nan 0.000 0.260 46 P C 0.580 177.719 177.300 -0.268 0.000 1.172 46 P CA 2.137 64.863 63.100 -0.624 0.000 0.760 46 P CB 0.262 31.333 31.700 -1.049 0.000 0.773 47 G N 1.938 110.674 108.800 -0.106 0.000 2.179 47 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 47 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 47 G C -0.319 174.576 174.900 -0.009 0.000 0.977 47 G CA 0.038 45.122 45.100 -0.026 0.000 0.641 47 G HN 0.600 nan 8.290 nan 0.000 0.533 48 L N 2.164 123.380 121.223 -0.011 0.000 2.446 48 L HA 0.697 5.037 4.340 -0.000 0.000 0.268 48 L C -2.314 174.570 176.870 0.023 0.000 0.975 48 L CA -2.438 52.403 54.840 0.001 0.000 0.848 48 L CB 1.965 44.015 42.059 -0.016 0.000 1.225 48 L HN -0.045 nan 8.230 nan 0.000 0.410 49 P HA 0.390 nan 4.420 nan 0.000 0.278 49 P C -1.069 176.258 177.300 0.045 0.000 1.258 49 P CA -0.553 62.564 63.100 0.029 0.000 0.811 49 P CB 1.334 33.050 31.700 0.027 0.000 1.063 50 A N 0.958 123.793 122.820 0.026 0.000 2.286 50 A HA 0.257 4.577 4.320 -0.000 0.000 0.286 50 A C 0.958 178.577 177.584 0.059 0.000 1.097 50 A CA -0.497 51.566 52.037 0.043 0.000 0.821 50 A CB -0.475 18.523 19.000 -0.004 0.000 1.076 50 A HN 0.589 nan 8.150 nan 0.000 0.490 51 F N 0.426 120.341 119.950 -0.058 0.000 2.065 51 F HA -0.244 4.283 4.527 0.000 0.000 0.298 51 F C 2.334 178.051 175.800 -0.139 0.000 1.112 51 F CA 2.677 60.645 58.000 -0.055 0.000 1.212 51 F CB -0.348 38.624 39.000 -0.046 0.000 0.975 51 F HN 0.766 nan 8.300 nan 0.000 0.476 52 Q N -0.105 119.496 119.800 -0.331 0.000 2.061 52 Q HA -0.239 4.100 4.340 -0.000 0.000 0.204 52 Q C 1.993 177.743 176.000 -0.417 0.000 0.984 52 Q CA 1.849 57.130 55.803 -0.870 0.000 0.846 52 Q CB -0.392 27.690 28.738 -1.092 0.000 0.902 52 Q HN 0.466 nan 8.270 nan 0.000 0.421 53 D N -0.328 119.946 120.400 -0.211 0.000 2.097 53 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 53 D C 1.915 178.178 176.300 -0.061 0.000 0.989 53 D CA 1.610 55.560 54.000 -0.083 0.000 0.827 53 D CB -0.203 40.570 40.800 -0.046 0.000 0.966 53 D HN 0.232 nan 8.370 nan 0.000 0.456 54 T N 1.018 115.520 114.554 -0.087 0.000 2.708 54 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 54 T C 2.082 176.739 174.700 -0.071 0.000 1.037 54 T CA 1.531 63.596 62.100 -0.058 0.000 1.146 54 T CB -0.329 68.515 68.868 -0.039 0.000 0.865 54 T HN 0.180 nan 8.240 nan 0.000 0.435 55 A N 1.485 124.196 122.820 -0.183 0.000 1.940 55 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 55 A C 2.622 180.237 177.584 0.051 0.000 1.176 55 A CA 1.892 53.878 52.037 -0.084 0.000 0.631 55 A CB -1.065 17.802 19.000 -0.221 0.000 0.814 55 A HN 0.520 nan 8.150 nan 0.000 0.446 56 A N -0.670 122.192 122.820 0.070 0.000 1.898 56 A HA 0.036 4.355 4.320 -0.000 0.000 0.216 56 A C 2.221 179.816 177.584 0.018 0.000 1.181 56 A CA 1.675 53.749 52.037 0.062 0.000 0.620 56 A CB -0.876 18.205 19.000 0.134 0.000 0.819 56 A HN 0.376 nan 8.150 nan 0.000 0.442 57 V N 0.192 120.119 119.914 0.022 0.000 2.343 57 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 57 V C 2.511 178.625 176.094 0.034 0.000 1.051 57 V CA 1.541 63.854 62.300 0.022 0.000 1.036 57 V CB -0.623 31.212 31.823 0.021 0.000 0.654 57 V HN 0.485 nan 8.190 nan 0.000 0.451 58 L N 0.055 121.308 121.223 0.048 0.000 2.093 58 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 58 L C 2.710 179.639 176.870 0.098 0.000 1.085 58 L CA 2.277 57.161 54.840 0.073 0.000 0.755 58 L CB -1.657 40.456 42.059 0.088 0.000 0.904 58 L HN 0.396 nan 8.230 nan 0.000 0.435 59 A N 0.548 123.431 122.820 0.105 0.000 1.978 59 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 59 A C 2.070 179.680 177.584 0.043 0.000 1.170 59 A CA 1.728 53.827 52.037 0.102 0.000 0.636 59 A CB -0.425 18.500 19.000 -0.126 0.000 0.810 59 A HN 0.677 nan 8.150 nan 0.000 0.448 60 E N -1.300 118.910 120.200 0.016 0.000 2.442 60 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 60 E C 0.812 177.426 176.600 0.023 0.000 1.030 60 E CA 0.713 57.118 56.400 0.008 0.000 0.869 60 E CB -0.006 29.693 29.700 -0.003 0.000 0.857 60 E HN 0.485 nan 8.360 nan 0.000 0.505 61 E N 0.294 120.516 120.200 0.037 0.000 2.489 61 E HA 0.220 4.570 4.350 -0.000 0.000 0.204 61 E C 0.287 176.914 176.600 0.044 0.000 1.006 61 E CA 0.103 56.526 56.400 0.038 0.000 0.936 61 E CB 0.836 30.560 29.700 0.040 0.000 1.002 61 E HN 0.326 nan 8.360 nan 0.000 0.488 62 M N 0.299 119.932 119.600 0.055 0.000 2.464 62 M HA 0.563 5.043 4.480 -0.000 0.000 0.308 62 M C -1.512 174.824 176.300 0.061 0.000 1.127 62 M CA -0.721 54.612 55.300 0.056 0.000 0.913 62 M CB 2.189 34.826 32.600 0.063 0.000 1.689 62 M HN -0.125 nan 8.290 nan 0.000 0.445 63 A N 4.212 127.057 122.820 0.043 0.000 2.310 63 A HA 0.575 4.895 4.320 -0.000 0.000 0.300 63 A C -0.933 176.676 177.584 0.041 0.000 1.269 63 A CA -0.501 51.557 52.037 0.036 0.000 0.909 63 A CB -0.091 18.912 19.000 0.005 0.000 1.144 63 A HN 0.618 nan 8.150 nan 0.000 0.540 64 V N 3.869 123.822 119.914 0.064 0.000 2.370 64 V HA 0.217 4.337 4.120 -0.000 0.000 0.283 64 V C 1.082 177.189 176.094 0.021 0.000 1.023 64 V CA 0.080 62.400 62.300 0.034 0.000 0.857 64 V CB 1.111 32.955 31.823 0.036 0.000 0.985 64 V HN 1.106 nan 8.190 nan 0.000 0.443 65 E N 3.931 124.133 120.200 0.003 0.000 2.415 65 E HA 0.184 4.534 4.350 -0.000 0.000 0.197 65 E C 0.525 177.110 176.600 -0.024 0.000 1.007 65 E CA -0.053 56.353 56.400 0.010 0.000 0.890 65 E CB 0.891 30.623 29.700 0.052 0.000 0.891 65 E HN 0.565 nan 8.360 nan 0.000 0.496 66 K N 0.446 120.802 120.400 -0.073 0.000 2.562 66 K HA 0.380 4.700 4.320 -0.000 0.000 0.267 66 K C -1.995 174.488 176.600 -0.195 0.000 0.938 66 K CA -0.747 55.474 56.287 -0.109 0.000 0.840 66 K CB 2.563 35.017 32.500 -0.077 0.000 1.390 66 K HN -0.017 nan 8.250 nan 0.000 0.428 67 V N 4.404 124.179 119.914 -0.232 0.000 2.604 67 V HA 0.559 4.679 4.120 -0.000 0.000 0.305 67 V C -0.442 175.546 176.094 -0.177 0.000 1.043 67 V CA -0.777 61.348 62.300 -0.293 0.000 0.888 67 V CB 1.598 33.131 31.823 -0.483 0.000 0.995 67 V HN 0.638 nan 8.190 nan 0.000 0.429 68 I N 3.356 123.877 120.570 -0.081 0.000 2.509 68 I HA 0.880 5.050 4.170 -0.000 0.000 0.293 68 I C 0.067 176.268 176.117 0.140 0.000 1.020 68 I CA -0.503 60.798 61.300 0.001 0.000 1.088 68 I CB 2.011 40.046 38.000 0.058 0.000 1.267 68 I HN 0.765 nan 8.210 nan 0.000 0.430 69 A N 4.028 126.839 122.820 -0.016 0.000 2.566 69 A HA 0.910 5.230 4.320 -0.000 0.000 0.292 69 A C -1.006 176.533 177.584 -0.074 0.000 1.112 69 A CA -0.710 51.264 52.037 -0.106 0.000 0.707 69 A CB 1.584 20.490 19.000 -0.156 0.000 1.302 69 A HN 0.764 nan 8.150 nan 0.000 0.409 70 A N 0.227 122.910 122.820 -0.229 0.000 2.366 70 A HA 0.582 4.902 4.320 -0.000 0.000 0.272 70 A C 1.332 178.968 177.584 0.087 0.000 1.135 70 A CA 0.299 52.311 52.037 -0.041 0.000 0.804 70 A CB 0.101 19.064 19.000 -0.061 0.000 1.064 70 A HN 2.239 nan 8.150 nan 0.000 0.499 71 A N 2.252 125.140 122.820 0.113 0.000 1.958 71 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 71 A C 1.627 179.107 177.584 -0.174 0.000 1.178 71 A CA 2.279 54.320 52.037 0.007 0.000 0.642 71 A CB -0.554 18.433 19.000 -0.022 0.000 0.816 71 A HN 0.870 nan 8.150 nan 0.000 0.453 72 E N -0.414 119.596 120.200 -0.317 0.000 2.267 72 E HA -0.143 4.206 4.350 -0.000 0.000 0.197 72 E C 1.651 177.940 176.600 -0.517 0.000 0.998 72 E CA 0.802 56.836 56.400 -0.611 0.000 0.830 72 E CB -0.425 28.447 29.700 -1.381 0.000 0.751 72 E HN 0.758 nan 8.360 nan 0.000 0.491 73 I N 0.604 121.002 120.570 -0.286 0.000 2.361 73 I HA -0.317 3.853 4.170 -0.000 0.000 0.251 73 I C 1.521 177.590 176.117 -0.081 0.000 1.133 73 I CA 1.267 62.506 61.300 -0.102 0.000 1.413 73 I CB 0.088 38.091 38.000 0.006 0.000 1.073 73 I HN 0.049 nan 8.210 nan 0.000 0.424 74 K N 0.549 120.873 120.400 -0.126 0.000 2.211 74 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 74 K C 1.942 178.473 176.600 -0.116 0.000 1.050 74 K CA 1.221 57.427 56.287 -0.136 0.000 0.945 74 K CB -0.064 32.285 32.500 -0.252 0.000 0.732 74 K HN 0.422 nan 8.250 nan 0.000 0.451 75 A N 0.384 123.119 122.820 -0.142 0.000 1.871 75 A HA 0.013 4.333 4.320 -0.000 0.000 0.211 75 A C 1.880 179.419 177.584 -0.075 0.000 1.207 75 A CA 0.962 52.930 52.037 -0.114 0.000 0.620 75 A CB 0.049 18.963 19.000 -0.143 0.000 0.860 75 A HN 0.113 nan 8.150 nan 0.000 0.450 76 S N -0.213 115.443 115.700 -0.074 0.000 2.556 76 S HA 0.143 4.613 4.470 -0.000 0.000 0.216 76 S C 0.553 175.163 174.600 0.017 0.000 0.970 76 S CA -0.039 58.160 58.200 -0.002 0.000 0.912 76 S CB 0.054 63.300 63.200 0.077 0.000 0.790 76 S HN 0.516 nan 8.310 nan 0.000 0.504 77 N N 1.153 119.853 118.700 0.000 0.000 2.639 77 N HA 0.126 4.866 4.740 -0.000 0.000 0.265 77 N C 0.573 176.093 175.510 0.017 0.000 1.689 77 N CA 0.078 53.133 53.050 0.008 0.000 0.813 77 N CB 0.598 39.084 38.487 -0.001 0.000 1.353 77 N HN 0.064 nan 8.380 nan 0.000 0.510 78 Q N 0.584 120.392 119.800 0.014 0.000 2.152 78 Q HA -0.150 4.189 4.340 -0.000 0.000 0.206 78 Q C 1.209 177.247 176.000 0.063 0.000 0.985 78 Q CA 1.886 57.705 55.803 0.027 0.000 0.863 78 Q CB 0.277 29.023 28.738 0.014 0.000 0.904 78 Q HN 0.344 nan 8.270 nan 0.000 0.422 79 E N 0.256 120.493 120.200 0.061 0.000 2.021 79 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 79 E C 1.763 178.452 176.600 0.147 0.000 1.015 79 E CA 1.488 57.941 56.400 0.088 0.000 0.824 79 E CB -0.591 29.147 29.700 0.063 0.000 0.762 79 E HN 0.527 nan 8.360 nan 0.000 0.454 80 N N 0.725 119.504 118.700 0.131 0.000 2.244 80 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 80 N C 1.758 177.450 175.510 0.303 0.000 1.016 80 N CA 1.096 54.276 53.050 0.217 0.000 0.866 80 N CB -0.194 38.342 38.487 0.081 0.000 0.980 80 N HN 0.145 nan 8.380 nan 0.000 0.430 81 A N 1.652 124.591 122.820 0.198 0.000 1.902 81 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 81 A C 2.200 179.925 177.584 0.234 0.000 1.181 81 A CA 1.245 53.411 52.037 0.216 0.000 0.623 81 A CB -0.276 18.798 19.000 0.124 0.000 0.818 81 A HN 0.204 nan 8.150 nan 0.000 0.443 82 K N -1.611 118.905 120.400 0.193 0.000 2.057 82 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 82 K C 1.793 178.505 176.600 0.187 0.000 1.050 82 K CA 1.393 57.776 56.287 0.160 0.000 0.935 82 K CB -0.349 32.224 32.500 0.122 0.000 0.715 82 K HN 0.500 nan 8.250 nan 0.000 0.439 83 F N 1.818 121.837 119.950 0.115 0.000 2.091 83 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 83 F C 1.963 177.835 175.800 0.119 0.000 1.103 83 F CA 1.223 59.286 58.000 0.105 0.000 1.228 83 F CB -0.253 38.829 39.000 0.136 0.000 0.984 83 F HN -0.096 nan 8.300 nan 0.000 0.477 84 L N 0.770 122.214 121.223 0.368 0.000 2.046 84 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 84 L C 2.408 179.410 176.870 0.221 0.000 1.077 84 L CA 1.794 56.847 54.840 0.355 0.000 0.747 84 L CB -0.966 41.383 42.059 0.483 0.000 0.896 84 L HN 0.159 nan 8.230 nan 0.000 0.432 85 E N -0.493 119.816 120.200 0.181 0.000 2.110 85 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 85 E C 1.929 178.554 176.600 0.041 0.000 0.988 85 E CA 1.517 58.001 56.400 0.140 0.000 0.804 85 E CB -0.389 29.395 29.700 0.139 0.000 0.745 85 E HN 0.695 nan 8.360 nan 0.000 0.458 86 N N 0.592 119.262 118.700 -0.051 0.000 2.109 86 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 86 N C 1.993 177.350 175.510 -0.255 0.000 1.034 86 N CA 0.450 53.417 53.050 -0.137 0.000 0.846 86 N CB -0.117 38.271 38.487 -0.165 0.000 1.010 86 N HN -0.023 nan 8.380 nan 0.000 0.425 87 L N 0.569 121.504 121.223 -0.479 0.000 2.042 87 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 87 L C 0.283 176.761 176.870 -0.653 0.000 1.076 87 L CA 1.752 56.165 54.840 -0.712 0.000 0.749 87 L CB -0.406 40.992 42.059 -1.102 0.000 0.893 87 L HN 0.091 nan 8.230 nan 0.000 0.432 88 F N -0.528 119.355 119.950 -0.111 0.000 2.975 88 F HA 0.220 4.747 4.527 0.000 0.000 0.311 88 F C 1.889 177.666 175.800 -0.037 0.000 1.239 88 F CA 0.182 58.148 58.000 -0.056 0.000 1.282 88 F CB -0.476 38.505 39.000 -0.030 0.000 1.071 88 F HN 0.081 nan 8.300 nan 0.000 0.516 89 S N -0.873 114.856 115.700 0.048 0.000 2.383 89 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 89 S C 1.587 176.218 174.600 0.053 0.000 1.030 89 S CA 1.409 59.633 58.200 0.040 0.000 1.002 89 S CB -0.245 62.951 63.200 -0.006 0.000 0.829 89 S HN 0.581 nan 8.310 nan 0.000 0.467 90 E N 0.728 120.960 120.200 0.054 0.000 2.285 90 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 90 E C 0.325 176.963 176.600 0.063 0.000 0.997 90 E CA 0.343 56.772 56.400 0.048 0.000 0.845 90 E CB 0.029 29.751 29.700 0.036 0.000 0.782 90 E HN 0.565 nan 8.360 nan 0.000 0.491 91 Q N 0.843 120.705 119.800 0.103 0.000 2.221 91 Q HA 0.145 4.484 4.340 -0.000 0.000 0.242 91 Q C -0.418 175.606 176.000 0.040 0.000 0.940 91 Q CA -0.155 55.691 55.803 0.073 0.000 0.896 91 Q CB 0.889 29.677 28.738 0.084 0.000 1.226 91 Q HN 0.027 nan 8.270 nan 0.000 0.463 92 E N 1.723 121.926 120.200 0.004 0.000 2.257 92 E HA 0.171 4.520 4.350 -0.000 0.000 0.278 92 E C -0.954 175.619 176.600 -0.045 0.000 1.049 92 E CA -0.044 56.351 56.400 -0.008 0.000 0.876 92 E CB 0.388 30.080 29.700 -0.013 0.000 1.035 92 E HN 0.479 nan 8.360 nan 0.000 0.419 93 I N 4.545 125.092 120.570 -0.038 0.000 2.362 93 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 93 I C -0.106 175.921 176.117 -0.151 0.000 0.994 93 I CA -0.565 60.663 61.300 -0.121 0.000 1.158 93 I CB 1.646 39.589 38.000 -0.096 0.000 1.315 93 I HN 0.600 nan 8.210 nan 0.000 0.451 94 E N 6.238 126.307 120.200 -0.218 0.000 2.199 94 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 94 E C -1.799 174.642 176.600 -0.264 0.000 0.899 94 E CA -0.579 55.736 56.400 -0.142 0.000 0.772 94 E CB 1.486 31.155 29.700 -0.051 0.000 1.155 94 E HN 0.398 nan 8.360 nan 0.000 0.408 95 Y N 3.626 123.949 120.300 0.038 0.000 2.341 95 Y HA 0.436 4.986 4.550 -0.000 0.000 0.337 95 Y C -0.076 175.849 175.900 0.043 0.000 1.014 95 Y CA -0.531 57.590 58.100 0.035 0.000 1.111 95 Y CB 1.195 39.660 38.460 0.009 0.000 1.194 95 Y HN 0.364 nan 8.280 nan 0.000 0.462 96 L N 1.497 122.839 121.223 0.197 0.000 2.257 96 L HA 0.595 4.935 4.340 -0.000 0.000 0.257 96 L C -0.180 176.777 176.870 0.146 0.000 1.033 96 L CA -1.376 53.555 54.840 0.152 0.000 0.835 96 L CB 2.112 44.263 42.059 0.153 0.000 1.398 96 L HN 0.597 nan 8.230 nan 0.000 0.429 97 S N -2.178 113.591 115.700 0.116 0.000 2.585 97 S HA 0.025 4.494 4.470 -0.000 0.000 0.273 97 S C 0.820 175.525 174.600 0.175 0.000 1.339 97 S CA -0.157 58.107 58.200 0.107 0.000 1.028 97 S CB 0.795 64.042 63.200 0.079 0.000 0.906 97 S HN 0.738 nan 8.310 nan 0.000 0.528 98 H N 1.374 120.494 119.070 0.083 0.000 2.426 98 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 98 H C 1.733 177.187 175.328 0.211 0.000 1.107 98 H CA 2.378 58.526 56.048 0.168 0.000 1.298 98 H CB -0.014 29.888 29.762 0.233 0.000 1.377 98 H HN 0.715 nan 8.280 nan 0.000 0.519 99 E N 0.527 120.784 120.200 0.094 0.000 2.051 99 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 99 E C 2.224 178.827 176.600 0.005 0.000 0.991 99 E CA 1.138 57.547 56.400 0.016 0.000 0.799 99 E CB -0.271 29.459 29.700 0.050 0.000 0.748 99 E HN 0.695 nan 8.360 nan 0.000 0.449 100 E N -0.291 119.938 120.200 0.049 0.000 2.106 100 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 100 E C 1.984 178.604 176.600 0.033 0.000 0.984 100 E CA 0.399 56.819 56.400 0.034 0.000 0.806 100 E CB -0.156 29.574 29.700 0.050 0.000 0.750 100 E HN 0.123 nan 8.360 nan 0.000 0.458 101 F N 1.906 121.821 119.950 -0.058 0.000 2.091 101 F HA -0.238 4.289 4.527 -0.001 0.000 0.299 101 F C 2.078 177.816 175.800 -0.102 0.000 1.103 101 F CA 1.764 59.728 58.000 -0.059 0.000 1.228 101 F CB -0.006 38.984 39.000 -0.017 0.000 0.984 101 F HN -0.143 nan 8.300 nan 0.000 0.477 102 K N -0.256 120.113 120.400 -0.052 0.000 2.103 102 K HA -0.191 4.128 4.320 -0.000 0.000 0.207 102 K C 1.913 178.420 176.600 -0.154 0.000 1.048 102 K CA 1.434 57.641 56.287 -0.133 0.000 0.930 102 K CB -0.471 31.944 32.500 -0.142 0.000 0.716 102 K HN 0.223 nan 8.250 nan 0.000 0.444 103 L N 1.110 122.262 121.223 -0.118 0.000 2.012 103 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 103 L C 2.104 178.892 176.870 -0.137 0.000 1.073 103 L CA 1.559 56.340 54.840 -0.100 0.000 0.748 103 L CB -0.613 41.406 42.059 -0.066 0.000 0.891 103 L HN 0.183 nan 8.230 nan 0.000 0.431 104 L N -0.819 120.289 121.223 -0.192 0.000 2.191 104 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 104 L C 2.398 179.117 176.870 -0.251 0.000 1.103 104 L CA 1.590 56.297 54.840 -0.221 0.000 0.769 104 L CB -0.899 40.999 42.059 -0.269 0.000 0.908 104 L HN 0.507 nan 8.230 nan 0.000 0.438 105 T N -3.563 110.804 114.554 -0.311 0.000 2.977 105 T HA -0.179 4.171 4.350 -0.000 0.000 0.271 105 T C 1.654 176.270 174.700 -0.139 0.000 1.105 105 T CA 0.762 62.714 62.100 -0.247 0.000 1.116 105 T CB -0.213 68.519 68.868 -0.226 0.000 0.878 105 T HN 0.314 nan 8.240 nan 0.000 0.509 106 K N 1.004 121.333 120.400 -0.119 0.000 2.283 106 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 106 K C 1.293 177.850 176.600 -0.072 0.000 1.048 106 K CA 1.276 57.515 56.287 -0.080 0.000 0.948 106 K CB 0.003 32.462 32.500 -0.068 0.000 0.742 106 K HN 0.447 nan 8.250 nan 0.000 0.458 107 D N 0.444 120.792 120.400 -0.087 0.000 2.339 107 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 107 D C 0.253 176.511 176.300 -0.070 0.000 1.050 107 D CA 0.125 54.081 54.000 -0.073 0.000 0.856 107 D CB 0.298 41.051 40.800 -0.079 0.000 0.922 107 D HN 0.111 nan 8.370 nan 0.000 0.518 108 A N 1.038 123.813 122.820 -0.076 0.000 2.386 108 A HA 0.122 4.442 4.320 -0.000 0.000 0.248 108 A C 1.361 178.923 177.584 -0.037 0.000 1.082 108 A CA -0.186 51.815 52.037 -0.061 0.000 0.789 108 A CB 0.816 19.776 19.000 -0.066 0.000 1.025 108 A HN -0.188 nan 8.150 nan 0.000 0.490 109 K N 0.046 120.432 120.400 -0.024 0.000 2.365 109 K HA 0.309 4.628 4.320 -0.000 0.000 0.197 109 K C 0.460 177.057 176.600 -0.005 0.000 1.042 109 K CA 1.251 57.531 56.287 -0.012 0.000 0.987 109 K CB -0.183 32.315 32.500 -0.003 0.000 0.779 109 K HN 0.920 nan 8.250 nan 0.000 0.484 110 A N -0.172 122.646 122.820 -0.003 0.000 2.567 110 A HA 0.518 4.838 4.320 -0.000 0.000 0.291 110 A C -1.575 176.016 177.584 0.011 0.000 1.048 110 A CA -0.679 51.361 52.037 0.005 0.000 0.661 110 A CB 1.336 20.346 19.000 0.017 0.000 1.288 110 A HN -0.146 nan 8.150 nan 0.000 0.424 111 V N 1.559 121.484 119.914 0.018 0.000 2.483 111 V HA 0.445 4.565 4.120 -0.000 0.000 0.297 111 V C -0.641 175.481 176.094 0.047 0.000 1.027 111 V CA -0.161 62.161 62.300 0.037 0.000 0.855 111 V CB 1.441 33.283 31.823 0.032 0.000 0.995 111 V HN 0.657 nan 8.190 nan 0.000 0.424 112 I N 5.193 125.804 120.570 0.069 0.000 2.304 112 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 112 I C 0.477 176.648 176.117 0.090 0.000 1.018 112 I CA -0.231 61.112 61.300 0.073 0.000 1.260 112 I CB 0.873 38.919 38.000 0.077 0.000 1.390 112 I HN 0.501 nan 8.210 nan 0.000 0.475 113 R N 5.481 126.026 120.500 0.075 0.000 2.221 113 R HA 0.382 4.722 4.340 -0.000 0.000 0.327 113 R C 0.028 176.384 176.300 0.094 0.000 1.033 113 R CA -0.255 55.895 56.100 0.083 0.000 0.887 113 R CB 0.936 31.272 30.300 0.060 0.000 1.057 113 R HN 0.792 nan 8.270 nan 0.000 0.455 114 T N 0.164 114.791 114.554 0.121 0.000 2.893 114 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 114 T C 1.016 175.799 174.700 0.139 0.000 0.991 114 T CA -0.534 61.642 62.100 0.126 0.000 0.950 114 T CB 1.624 70.590 68.868 0.162 0.000 1.223 114 T HN 0.540 nan 8.240 nan 0.000 0.585 115 G N -0.667 108.218 108.800 0.141 0.000 3.284 115 G HA2 0.209 4.169 3.960 -0.000 0.000 0.236 115 G HA3 0.209 4.169 3.960 -0.000 0.000 0.236 115 G C 0.239 175.302 174.900 0.272 0.000 1.158 115 G CA -0.319 44.891 45.100 0.183 0.000 0.774 115 G HN 0.769 nan 8.290 nan 0.000 0.545 116 E N 0.512 120.848 120.200 0.227 0.000 2.406 116 E HA 0.104 4.454 4.350 -0.000 0.000 0.258 116 E C -0.460 176.306 176.600 0.276 0.000 1.043 116 E CA -0.312 56.216 56.400 0.213 0.000 0.929 116 E CB -0.064 29.727 29.700 0.152 0.000 0.969 116 E HN 0.096 nan 8.360 nan 0.000 0.462 117 F N 3.548 123.483 119.950 -0.024 0.000 2.986 117 F HA 0.191 4.719 4.527 0.000 0.000 0.297 117 F C 0.145 175.911 175.800 -0.057 0.000 1.210 117 F CA -0.154 57.822 58.000 -0.040 0.000 1.346 117 F CB 0.009 38.992 39.000 -0.028 0.000 1.007 117 F HN 0.281 nan 8.300 nan 0.000 0.512 118 T N -2.122 112.443 114.554 0.018 0.000 2.893 118 T HA 0.597 4.946 4.350 -0.000 0.000 0.291 118 T C -2.985 171.631 174.700 -0.140 0.000 1.028 118 T CA -2.833 59.243 62.100 -0.041 0.000 0.995 118 T CB 2.253 71.107 68.868 -0.022 0.000 1.051 118 T HN -0.245 nan 8.240 nan 0.000 0.470 119 P HA 0.194 nan 4.420 nan 0.000 0.268 119 P C -0.442 176.743 177.300 -0.192 0.000 1.205 119 P CA 0.085 63.014 63.100 -0.283 0.000 0.771 119 P CB -0.296 31.311 31.700 -0.156 0.000 0.858 120 Y N -0.484 119.649 120.300 -0.278 0.000 3.978 120 Y HA -0.257 4.293 4.550 -0.000 0.000 0.219 120 Y C 0.913 176.599 175.900 -0.357 0.000 1.153 120 Y CA 0.493 58.401 58.100 -0.320 0.000 1.718 120 Y CB -2.528 35.752 38.460 -0.300 0.000 1.541 120 Y HN 0.420 nan 8.280 nan 0.000 0.640 121 A N 1.124 123.742 122.820 -0.338 0.000 3.091 121 A HA 0.431 4.751 4.320 -0.000 0.000 0.264 121 A C 0.236 177.402 177.584 -0.696 0.000 1.673 121 A CA -0.203 51.396 52.037 -0.730 0.000 1.362 121 A CB -0.330 18.260 19.000 -0.682 0.000 1.137 121 A HN 0.389 nan 8.150 nan 0.000 0.617 122 N N 0.112 118.574 118.700 -0.398 0.000 2.277 122 N HA 0.617 5.357 4.740 -0.000 0.000 0.286 122 N C -1.063 174.509 175.510 0.102 0.000 1.140 122 N CA -0.129 52.920 53.050 -0.002 0.000 0.799 122 N CB 2.256 40.771 38.487 0.046 0.000 1.596 122 N HN 0.676 nan 8.380 nan 0.000 0.473 123 C N -0.726 118.849 119.300 0.458 0.000 3.170 123 C HA 0.666 5.126 4.460 -0.000 0.000 0.319 123 C C -0.917 174.333 174.990 0.434 0.000 1.260 123 C CA -0.899 58.388 59.018 0.449 0.000 1.374 123 C CB 0.228 28.191 27.740 0.372 0.000 1.739 123 C HN 0.702 nan 8.230 nan 0.000 0.479 124 I N 2.221 122.981 120.570 0.317 0.000 2.378 124 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 124 I C -0.546 175.564 176.117 -0.011 0.000 0.992 124 I CA -0.493 60.860 61.300 0.089 0.000 1.154 124 I CB 1.489 39.458 38.000 -0.051 0.000 1.315 124 I HN 0.565 nan 8.210 nan 0.000 0.448 125 L N 6.711 127.913 121.223 -0.035 0.000 2.272 125 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 125 L C -0.130 176.697 176.870 -0.071 0.000 1.032 125 L CA -0.409 54.371 54.840 -0.099 0.000 0.810 125 L CB 1.331 43.352 42.059 -0.064 0.000 1.205 125 L HN 0.586 nan 8.230 nan 0.000 0.422 126 Q N 3.081 122.828 119.800 -0.089 0.000 2.303 126 Q HA 0.538 4.878 4.340 -0.000 0.000 0.257 126 Q C -0.270 175.711 176.000 -0.032 0.000 0.941 126 Q CA -0.685 55.079 55.803 -0.064 0.000 0.931 126 Q CB 1.732 30.423 28.738 -0.079 0.000 1.215 126 Q HN 0.750 nan 8.270 nan 0.000 0.437 127 A N 3.404 126.221 122.820 -0.006 0.000 2.540 127 A HA 0.435 4.754 4.320 -0.000 0.000 0.239 127 A C 0.490 178.137 177.584 0.106 0.000 1.061 127 A CA 0.625 52.684 52.037 0.035 0.000 0.758 127 A CB 0.201 19.224 19.000 0.038 0.000 0.991 127 A HN 0.912 nan 8.150 nan 0.000 0.502 128 G N -0.501 108.345 108.800 0.078 0.000 2.606 128 G HA2 0.537 4.497 3.960 -0.000 0.000 0.262 128 G HA3 0.537 4.497 3.960 -0.000 0.000 0.262 128 G C -0.471 174.376 174.900 -0.089 0.000 1.394 128 G CA 0.105 45.245 45.100 0.068 0.000 1.044 128 G HN 1.467 nan 8.290 nan 0.000 0.553 129 V N -0.584 119.130 119.914 -0.332 0.000 2.823 129 V HA 0.422 4.542 4.120 -0.000 0.000 0.312 129 V C 0.526 176.397 176.094 -0.373 0.000 1.072 129 V CA -0.759 61.245 62.300 -0.493 0.000 0.937 129 V CB 1.920 33.181 31.823 -0.937 0.000 1.013 129 V HN 0.622 nan 8.190 nan 0.000 0.430 130 L N 5.507 126.557 121.223 -0.289 0.000 2.610 130 L HA 0.240 4.580 4.340 -0.000 0.000 0.232 130 L C 0.207 177.093 176.870 0.026 0.000 1.149 130 L CA 0.712 55.510 54.840 -0.070 0.000 0.872 130 L CB -0.587 41.518 42.059 0.077 0.000 0.992 130 L HN 0.739 nan 8.230 nan 0.000 0.447 131 F N 0.000 119.909 119.950 -0.068 0.000 2.286 131 F HA 0.000 4.527 4.527 0.000 0.000 0.279 131 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 131 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574