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 2ibd_1_B DATA FIRST_RESID 15 DATA SEQUENCE RRTELLDIAA TLFAERGLRA TTVRDIADAA GILSGSLYHH FDSKESXVDE DATA SEQUENCE ILRGFLDDLF GKYREIVASG LDSRATLEAL VTTSYEAIDA SHSAVAIYQD DATA SEQUENCE EVKHLVANER FTYLSELNTE FRELWXGVLE AGVKDGSFRS DIDVELAFRF DATA SEQUENCE LRDTAWVAVR WYRPGGSVTV DTVAKQYLSI VLDGLASP 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.196 176.300 -0.173 0.000 0.893 15 R CA 0.000 56.059 56.100 -0.067 0.000 0.921 15 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 16 R N 1.388 121.774 120.500 -0.191 0.000 2.120 16 R HA 0.036 4.375 4.340 -0.001 0.000 0.234 16 R C 1.803 178.132 176.300 0.049 0.000 1.123 16 R CA 2.976 58.943 56.100 -0.221 0.000 0.975 16 R CB -1.249 28.986 30.300 -0.108 0.000 0.866 16 R HN 0.424 nan 8.270 nan 0.000 0.446 17 T N 0.778 115.354 114.554 0.038 0.000 2.777 17 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 17 T C 1.414 176.129 174.700 0.024 0.000 1.040 17 T CA 1.631 63.766 62.100 0.058 0.000 1.141 17 T CB -0.184 68.707 68.868 0.038 0.000 0.868 17 T HN 0.438 nan 8.240 nan 0.000 0.444 18 E N 0.778 120.973 120.200 -0.008 0.000 2.077 18 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 18 E C 2.219 178.796 176.600 -0.038 0.000 0.989 18 E CA 0.866 57.250 56.400 -0.026 0.000 0.800 18 E CB -0.274 29.405 29.700 -0.033 0.000 0.746 18 E HN 0.430 nan 8.360 nan 0.000 0.452 19 L N 0.328 121.531 121.223 -0.034 0.000 2.056 19 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 19 L C 2.548 179.376 176.870 -0.070 0.000 1.078 19 L CA 0.417 55.237 54.840 -0.034 0.000 0.749 19 L CB -0.358 41.707 42.059 0.011 0.000 0.901 19 L HN 0.184 nan 8.230 nan 0.000 0.433 20 L N 0.054 121.263 121.223 -0.025 0.000 2.046 20 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 20 L C 2.129 178.919 176.870 -0.133 0.000 1.077 20 L CA 1.837 56.593 54.840 -0.140 0.000 0.747 20 L CB -0.706 41.342 42.059 -0.019 0.000 0.896 20 L HN 0.206 nan 8.230 nan 0.000 0.432 21 D N -0.531 119.823 120.400 -0.077 0.000 2.117 21 D HA -0.177 4.462 4.640 -0.001 0.000 0.197 21 D C 2.337 178.564 176.300 -0.122 0.000 0.987 21 D CA 1.633 55.587 54.000 -0.078 0.000 0.829 21 D CB -0.029 40.745 40.800 -0.043 0.000 0.961 21 D HN 0.405 nan 8.370 nan 0.000 0.460 22 I N 1.178 121.668 120.570 -0.133 0.000 2.226 22 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 22 I C 2.534 178.488 176.117 -0.271 0.000 1.100 22 I CA 0.974 62.179 61.300 -0.159 0.000 1.374 22 I CB -0.212 37.712 38.000 -0.126 0.000 1.057 22 I HN -0.084 nan 8.210 nan 0.000 0.413 23 A N 0.856 123.454 122.820 -0.370 0.000 1.883 23 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 23 A C 2.556 179.588 177.584 -0.920 0.000 1.186 23 A CA 2.107 53.707 52.037 -0.729 0.000 0.624 23 A CB -0.950 17.634 19.000 -0.693 0.000 0.822 23 A HN 0.445 nan 8.150 nan 0.000 0.444 24 A N -1.156 121.395 122.820 -0.447 0.000 1.902 24 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 24 A C 2.311 179.814 177.584 -0.134 0.000 1.181 24 A CA 2.373 54.300 52.037 -0.184 0.000 0.623 24 A CB -1.344 17.619 19.000 -0.060 0.000 0.818 24 A HN 0.447 nan 8.150 nan 0.000 0.443 25 T N 0.419 114.884 114.554 -0.149 0.000 2.720 25 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 25 T C 1.815 176.459 174.700 -0.093 0.000 1.037 25 T CA 1.516 63.565 62.100 -0.085 0.000 1.144 25 T CB -0.378 68.442 68.868 -0.080 0.000 0.864 25 T HN 0.366 nan 8.240 nan 0.000 0.444 26 L N -0.220 120.884 121.223 -0.199 0.000 2.017 26 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 26 L C 2.391 179.257 176.870 -0.007 0.000 1.073 26 L CA 1.224 55.975 54.840 -0.148 0.000 0.745 26 L CB -0.580 41.335 42.059 -0.239 0.000 0.894 26 L HN 0.194 nan 8.230 nan 0.000 0.432 27 F N 0.270 120.196 119.950 -0.039 0.000 2.120 27 F HA -0.246 4.279 4.527 -0.002 0.000 0.300 27 F C 2.626 178.402 175.800 -0.040 0.000 1.095 27 F CA 1.056 59.032 58.000 -0.040 0.000 1.249 27 F CB -1.427 37.545 39.000 -0.047 0.000 0.995 27 F HN 0.046 nan 8.300 nan 0.000 0.480 28 A N -0.553 122.356 122.820 0.148 0.000 1.968 28 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 28 A C 2.149 179.763 177.584 0.049 0.000 1.169 28 A CA 1.546 53.621 52.037 0.063 0.000 0.638 28 A CB -0.564 18.454 19.000 0.030 0.000 0.812 28 A HN 0.439 nan 8.150 nan 0.000 0.446 29 E N -0.976 119.251 120.200 0.045 0.000 2.102 29 E HA -0.012 4.337 4.350 -0.001 0.000 0.190 29 E C 2.189 178.807 176.600 0.029 0.000 0.971 29 E CA 0.537 56.956 56.400 0.031 0.000 0.821 29 E CB 0.029 29.738 29.700 0.015 0.000 0.777 29 E HN 0.504 nan 8.360 nan 0.000 0.460 30 R N -0.063 120.460 120.500 0.039 0.000 2.206 30 R HA 0.178 4.517 4.340 -0.001 0.000 0.198 30 R C 0.512 176.835 176.300 0.038 0.000 0.986 30 R CA 0.507 56.628 56.100 0.036 0.000 1.029 30 R CB 0.901 31.227 30.300 0.042 0.000 0.966 30 R HN 0.120 nan 8.270 nan 0.000 0.487 31 G N 0.190 109.029 108.800 0.064 0.000 2.690 31 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.686 31 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.686 31 G C -0.020 174.914 174.900 0.057 0.000 1.277 31 G CA -0.896 44.225 45.100 0.036 0.000 0.799 31 G HN -0.008 nan 8.290 nan 0.000 0.613 32 L N 0.593 121.797 121.223 -0.031 0.000 2.017 32 L HA 0.044 4.383 4.340 -0.001 0.000 0.208 32 L C 3.055 179.875 176.870 -0.083 0.000 1.073 32 L CA 2.511 57.264 54.840 -0.145 0.000 0.745 32 L CB -0.465 41.467 42.059 -0.211 0.000 0.894 32 L HN 0.704 nan 8.230 nan 0.000 0.432 33 R N -1.139 119.287 120.500 -0.123 0.000 2.236 33 R HA 0.070 4.409 4.340 -0.001 0.000 0.208 33 R C 1.800 178.071 176.300 -0.047 0.000 1.036 33 R CA 0.775 56.808 56.100 -0.112 0.000 1.001 33 R CB -0.259 29.916 30.300 -0.208 0.000 0.896 33 R HN 0.316 nan 8.270 nan 0.000 0.464 34 A N 0.355 123.162 122.820 -0.023 0.000 2.275 34 A HA 0.100 4.419 4.320 -0.001 0.000 0.212 34 A C 0.178 177.786 177.584 0.040 0.000 1.201 34 A CA 0.254 52.293 52.037 0.003 0.000 0.843 34 A CB 0.365 19.363 19.000 -0.002 0.000 0.873 34 A HN 0.015 nan 8.150 nan 0.000 0.492 35 T N 1.368 115.971 114.554 0.082 0.000 2.779 35 T HA 0.501 4.850 4.350 -0.001 0.000 0.280 35 T C 0.140 174.918 174.700 0.131 0.000 0.987 35 T CA -0.046 62.135 62.100 0.134 0.000 0.966 35 T CB 1.381 70.425 68.868 0.294 0.000 0.933 35 T HN 0.416 nan 8.240 nan 0.000 0.442 36 T N -0.531 114.076 114.554 0.089 0.000 2.952 36 T HA 0.467 4.816 4.350 -0.001 0.000 0.286 36 T C 1.572 176.312 174.700 0.068 0.000 1.024 36 T CA -0.832 61.316 62.100 0.080 0.000 1.029 36 T CB 0.944 69.846 68.868 0.056 0.000 1.094 36 T HN 0.133 nan 8.240 nan 0.000 0.515 37 V N 1.135 121.085 119.914 0.060 0.000 2.282 37 V HA -0.192 3.927 4.120 -0.001 0.000 0.249 37 V C 3.017 179.100 176.094 -0.018 0.000 1.057 37 V CA 2.288 64.585 62.300 -0.005 0.000 1.032 37 V CB -0.991 30.807 31.823 -0.041 0.000 0.645 37 V HN 0.939 nan 8.190 nan 0.000 0.447 38 R N -0.129 120.381 120.500 0.015 0.000 2.091 38 R HA -0.209 4.130 4.340 -0.001 0.000 0.238 38 R C 2.076 178.373 176.300 -0.004 0.000 1.136 38 R CA 2.114 58.221 56.100 0.012 0.000 0.959 38 R CB -0.431 29.886 30.300 0.028 0.000 0.856 38 R HN 0.545 nan 8.270 nan 0.000 0.437 39 D N 0.405 120.805 120.400 -0.001 0.000 2.123 39 D HA -0.169 4.471 4.640 -0.001 0.000 0.196 39 D C 1.946 178.219 176.300 -0.046 0.000 0.992 39 D CA 1.378 55.369 54.000 -0.015 0.000 0.833 39 D CB -0.172 40.627 40.800 -0.002 0.000 0.954 39 D HN 0.345 nan 8.370 nan 0.000 0.455 40 I N 1.111 121.643 120.570 -0.063 0.000 2.202 40 I HA -0.211 3.958 4.170 -0.001 0.000 0.242 40 I C 2.547 178.615 176.117 -0.082 0.000 1.091 40 I CA 0.898 62.130 61.300 -0.113 0.000 1.368 40 I CB -0.247 37.665 38.000 -0.147 0.000 1.058 40 I HN -0.094 nan 8.210 nan 0.000 0.410 41 A N 0.833 123.618 122.820 -0.058 0.000 1.873 41 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 41 A C 2.009 179.576 177.584 -0.029 0.000 1.193 41 A CA 2.318 54.333 52.037 -0.037 0.000 0.629 41 A CB -0.785 18.201 19.000 -0.025 0.000 0.826 41 A HN 0.354 nan 8.150 nan 0.000 0.447 42 D N -0.062 120.323 120.400 -0.025 0.000 2.116 42 D HA -0.125 4.514 4.640 -0.001 0.000 0.193 42 D C 2.199 178.482 176.300 -0.029 0.000 0.998 42 D CA 1.768 55.756 54.000 -0.020 0.000 0.836 42 D CB -0.499 40.292 40.800 -0.016 0.000 0.951 42 D HN 0.448 nan 8.370 nan 0.000 0.449 43 A N 0.612 123.406 122.820 -0.043 0.000 2.015 43 A HA 0.044 4.364 4.320 -0.001 0.000 0.219 43 A C 2.153 179.707 177.584 -0.050 0.000 1.163 43 A CA 1.786 53.792 52.037 -0.051 0.000 0.646 43 A CB -0.333 18.624 19.000 -0.072 0.000 0.806 43 A HN 0.233 nan 8.150 nan 0.000 0.448 44 A N -1.673 121.117 122.820 -0.050 0.000 2.251 44 A HA 0.419 4.738 4.320 -0.001 0.000 0.209 44 A C 1.746 179.313 177.584 -0.028 0.000 1.187 44 A CA 1.092 53.103 52.037 -0.043 0.000 0.823 44 A CB -0.920 18.053 19.000 -0.046 0.000 0.846 44 A HN 1.817 nan 8.150 nan 0.000 0.486 45 G N -0.081 108.705 108.800 -0.023 0.000 2.198 45 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 45 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 45 G C 0.189 175.085 174.900 -0.008 0.000 1.025 45 G CA 0.791 45.883 45.100 -0.014 0.000 0.769 45 G HN 1.420 nan 8.290 nan 0.000 0.507 46 I N -3.286 117.281 120.570 -0.005 0.000 3.067 46 I HA 0.834 5.003 4.170 -0.001 0.000 0.312 46 I C 0.449 176.572 176.117 0.010 0.000 1.073 46 I CA -1.932 59.371 61.300 0.005 0.000 1.016 46 I CB 1.459 39.468 38.000 0.014 0.000 1.227 46 I HN -0.089 nan 8.210 nan 0.000 0.456 47 L N 1.925 123.160 121.223 0.020 0.000 2.418 47 L HA 0.291 4.630 4.340 -0.001 0.000 0.265 47 L C 1.514 178.406 176.870 0.037 0.000 1.143 47 L CA -0.264 54.593 54.840 0.029 0.000 0.809 47 L CB 1.383 43.463 42.059 0.035 0.000 1.124 47 L HN 0.780 nan 8.230 nan 0.000 0.456 48 S N 1.739 117.464 115.700 0.043 0.000 2.383 48 S HA -0.173 4.296 4.470 -0.001 0.000 0.229 48 S C 1.876 176.534 174.600 0.096 0.000 1.030 48 S CA 1.530 59.750 58.200 0.034 0.000 1.002 48 S CB -0.365 62.883 63.200 0.081 0.000 0.829 48 S HN 1.006 nan 8.310 nan 0.000 0.467 49 G N 1.105 110.000 108.800 0.159 0.000 2.442 49 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 49 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 49 G C 1.523 176.531 174.900 0.180 0.000 1.141 49 G CA 1.225 46.450 45.100 0.209 0.000 0.763 49 G HN 0.546 nan 8.290 nan 0.000 0.554 50 S N 0.165 115.934 115.700 0.114 0.000 2.402 50 S HA -0.006 4.463 4.470 -0.001 0.000 0.229 50 S C 2.209 176.937 174.600 0.214 0.000 1.021 50 S CA 0.623 58.893 58.200 0.117 0.000 0.974 50 S CB -0.137 63.107 63.200 0.074 0.000 0.800 50 S HN 0.238 nan 8.310 nan 0.000 0.484 51 L N 0.109 121.411 121.223 0.131 0.000 2.017 51 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 51 L C 1.934 178.898 176.870 0.158 0.000 1.073 51 L CA 1.489 56.400 54.840 0.118 0.000 0.745 51 L CB -0.570 41.419 42.059 -0.116 0.000 0.894 51 L HN 0.274 nan 8.230 nan 0.000 0.432 52 Y N -1.696 118.724 120.300 0.200 0.000 2.483 52 Y HA -0.233 4.317 4.550 -0.001 0.000 0.291 52 Y C 2.625 178.580 175.900 0.092 0.000 1.143 52 Y CA 1.175 59.365 58.100 0.150 0.000 1.289 52 Y CB -0.762 37.762 38.460 0.106 0.000 0.983 52 Y HN 0.333 nan 8.280 nan 0.000 0.556 53 H N -1.058 118.073 119.070 0.102 0.000 2.423 53 H HA -0.125 4.430 4.556 -0.002 0.000 0.297 53 H C 1.104 176.261 175.328 -0.284 0.000 1.075 53 H CA 1.989 57.971 56.048 -0.111 0.000 1.342 53 H CB 0.242 29.878 29.762 -0.210 0.000 1.395 53 H HN 0.476 nan 8.280 nan 0.000 0.530 54 H N -1.973 117.070 119.070 -0.044 0.000 2.557 54 H HA 0.179 4.734 4.556 -0.001 0.000 0.281 54 H C -0.326 174.559 175.328 -0.737 0.000 0.990 54 H CA 0.264 56.058 56.048 -0.423 0.000 1.278 54 H CB 0.565 30.046 29.762 -0.470 0.000 1.451 54 H HN 0.048 nan 8.280 nan 0.000 0.516 55 F N 0.236 120.294 119.950 0.179 0.000 2.578 55 F HA 0.173 4.700 4.527 -0.001 0.000 0.311 55 F C -0.037 175.880 175.800 0.195 0.000 1.094 55 F CA -1.345 56.741 58.000 0.144 0.000 0.923 55 F CB 1.768 40.840 39.000 0.120 0.000 1.230 55 F HN 0.021 nan 8.300 nan 0.000 0.450 56 D N -0.897 119.719 120.400 0.360 0.000 2.333 56 D HA 0.161 4.800 4.640 -0.001 0.000 0.208 56 D C 0.166 176.693 176.300 0.378 0.000 0.984 56 D CA 0.502 54.694 54.000 0.319 0.000 0.873 56 D CB 0.234 41.135 40.800 0.169 0.000 0.935 56 D HN 0.343 nan 8.370 nan 0.000 0.521 57 S N -2.143 113.760 115.700 0.339 0.000 2.567 57 S HA 0.271 4.741 4.470 -0.001 0.000 0.270 57 S C 0.292 175.014 174.600 0.204 0.000 1.152 57 S CA -0.997 57.377 58.200 0.290 0.000 0.835 57 S CB 1.917 65.241 63.200 0.207 0.000 1.115 57 S HN -0.073 nan 8.310 nan 0.000 0.459 58 K N 0.821 121.326 120.400 0.174 0.000 2.074 58 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 58 K C 1.852 178.511 176.600 0.099 0.000 1.048 58 K CA 2.045 58.424 56.287 0.153 0.000 0.926 58 K CB -0.349 32.238 32.500 0.145 0.000 0.713 58 K HN 0.775 nan 8.250 nan 0.000 0.444 59 E N 0.453 120.715 120.200 0.103 0.000 2.077 59 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 59 E C 0.218 176.920 176.600 0.169 0.000 0.989 59 E CA 0.692 57.173 56.400 0.134 0.000 0.800 59 E CB 0.096 29.893 29.700 0.162 0.000 0.746 59 E HN 0.178 nan 8.360 nan 0.000 0.452 63 D N 1.411 122.002 120.400 0.318 0.000 2.104 63 D HA -0.222 4.417 4.640 -0.001 0.000 0.194 63 D C 1.871 178.289 176.300 0.195 0.000 0.994 63 D CA 2.304 56.506 54.000 0.337 0.000 0.830 63 D CB 0.193 41.063 40.800 0.117 0.000 0.959 63 D HN 0.640 nan 8.370 nan 0.000 0.452 64 E N -0.635 119.644 120.200 0.133 0.000 2.106 64 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 64 E C 2.373 179.031 176.600 0.097 0.000 0.984 64 E CA 0.606 57.065 56.400 0.099 0.000 0.806 64 E CB -0.091 29.685 29.700 0.127 0.000 0.750 64 E HN 0.366 nan 8.360 nan 0.000 0.458 65 I N 0.717 121.355 120.570 0.113 0.000 2.179 65 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 65 I C 2.332 178.538 176.117 0.148 0.000 1.088 65 I CA 0.955 62.323 61.300 0.113 0.000 1.357 65 I CB -0.167 37.908 38.000 0.125 0.000 1.051 65 I HN 0.193 nan 8.210 nan 0.000 0.409 66 L N 0.002 121.341 121.223 0.193 0.000 2.017 66 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 66 L C 2.783 179.734 176.870 0.136 0.000 1.073 66 L CA 1.439 56.426 54.840 0.245 0.000 0.745 66 L CB -0.555 41.724 42.059 0.365 0.000 0.894 66 L HN 0.147 nan 8.230 nan 0.000 0.432 67 R N -0.184 120.340 120.500 0.041 0.000 2.081 67 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 67 R C 2.376 178.628 176.300 -0.080 0.000 1.131 67 R CA 1.226 57.240 56.100 -0.144 0.000 0.960 67 R CB -0.768 29.393 30.300 -0.230 0.000 0.856 67 R HN 0.446 nan 8.270 nan 0.000 0.436 68 G N 1.112 109.915 108.800 0.005 0.000 2.446 68 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.217 68 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.217 68 G C 1.208 176.141 174.900 0.055 0.000 1.168 68 G CA 0.799 45.917 45.100 0.030 0.000 0.771 68 G HN 0.323 nan 8.290 nan 0.000 0.551 69 F N 1.345 121.254 119.950 -0.068 0.000 2.075 69 F HA 0.065 4.591 4.527 -0.001 0.000 0.297 69 F C 2.348 178.083 175.800 -0.110 0.000 1.113 69 F CA 1.288 59.226 58.000 -0.103 0.000 1.218 69 F CB -0.559 38.350 39.000 -0.152 0.000 0.984 69 F HN 0.065 nan 8.300 nan 0.000 0.472 70 L N 0.067 120.941 121.223 -0.581 0.000 2.109 70 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 70 L C 2.215 178.947 176.870 -0.231 0.000 1.086 70 L CA 1.127 55.590 54.840 -0.630 0.000 0.760 70 L CB -0.847 40.931 42.059 -0.468 0.000 0.910 70 L HN 0.075 nan 8.230 nan 0.000 0.437 71 D N 0.178 120.470 120.400 -0.179 0.000 2.097 71 D HA -0.184 4.455 4.640 -0.001 0.000 0.195 71 D C 1.772 178.037 176.300 -0.058 0.000 0.989 71 D CA 1.291 55.232 54.000 -0.099 0.000 0.827 71 D CB -0.172 40.572 40.800 -0.094 0.000 0.966 71 D HN 0.258 nan 8.370 nan 0.000 0.456 72 D N 0.093 120.449 120.400 -0.074 0.000 2.097 72 D HA -0.109 4.530 4.640 -0.001 0.000 0.195 72 D C 2.170 178.406 176.300 -0.107 0.000 0.989 72 D CA 0.268 54.236 54.000 -0.053 0.000 0.827 72 D CB -0.414 40.376 40.800 -0.016 0.000 0.966 72 D HN 0.112 nan 8.370 nan 0.000 0.456 73 L N -0.278 120.819 121.223 -0.210 0.000 1.989 73 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 73 L C 2.120 178.659 176.870 -0.552 0.000 1.071 73 L CA 1.623 56.209 54.840 -0.425 0.000 0.749 73 L CB -0.649 41.048 42.059 -0.604 0.000 0.890 73 L HN -0.060 nan 8.230 nan 0.000 0.431 74 F N -0.344 119.407 119.950 -0.331 0.000 2.325 74 F HA -0.011 4.515 4.527 -0.002 0.000 0.299 74 F C 2.376 178.168 175.800 -0.013 0.000 1.090 74 F CA 1.046 58.992 58.000 -0.090 0.000 1.392 74 F CB -1.003 38.014 39.000 0.027 0.000 1.053 74 F HN 0.212 nan 8.300 nan 0.000 0.521 75 G N 0.155 109.012 108.800 0.095 0.000 2.446 75 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 75 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 75 G C 1.886 176.810 174.900 0.039 0.000 1.168 75 G CA 0.718 45.854 45.100 0.060 0.000 0.771 75 G HN 0.110 nan 8.290 nan 0.000 0.551 76 K N -0.184 120.202 120.400 -0.023 0.000 2.057 76 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 76 K C 2.225 178.871 176.600 0.077 0.000 1.050 76 K CA 0.814 57.097 56.287 -0.007 0.000 0.935 76 K CB -0.593 31.873 32.500 -0.057 0.000 0.715 76 K HN 0.375 nan 8.250 nan 0.000 0.439 77 Y N 1.458 121.743 120.300 -0.026 0.000 2.165 77 Y HA -0.138 4.411 4.550 -0.002 0.000 0.286 77 Y C 2.437 178.315 175.900 -0.036 0.000 1.155 77 Y CA 0.946 59.007 58.100 -0.065 0.000 1.164 77 Y CB -0.581 37.817 38.460 -0.104 0.000 0.978 77 Y HN 0.077 nan 8.280 nan 0.000 0.513 78 R N 0.043 120.662 120.500 0.198 0.000 2.075 78 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 78 R C 2.121 178.463 176.300 0.070 0.000 1.126 78 R CA 1.497 57.675 56.100 0.130 0.000 0.963 78 R CB -0.304 30.079 30.300 0.138 0.000 0.858 78 R HN 0.458 nan 8.270 nan 0.000 0.435 79 E N 0.586 120.824 120.200 0.063 0.000 2.058 79 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 79 E C 2.019 178.631 176.600 0.020 0.000 0.997 79 E CA 1.312 57.733 56.400 0.036 0.000 0.801 79 E CB -0.163 29.556 29.700 0.032 0.000 0.746 79 E HN 0.318 nan 8.360 nan 0.000 0.450 80 I N 0.585 121.168 120.570 0.022 0.000 2.179 80 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 80 I C 2.333 178.426 176.117 -0.040 0.000 1.088 80 I CA 0.847 62.140 61.300 -0.011 0.000 1.357 80 I CB -0.208 37.780 38.000 -0.020 0.000 1.051 80 I HN -0.003 nan 8.210 nan 0.000 0.409 81 V N 0.927 120.812 119.914 -0.048 0.000 2.490 81 V HA -0.237 3.882 4.120 -0.001 0.000 0.250 81 V C 2.408 178.484 176.094 -0.031 0.000 1.061 81 V CA 1.861 64.124 62.300 -0.063 0.000 1.064 81 V CB -0.831 30.952 31.823 -0.066 0.000 0.670 81 V HN 0.515 nan 8.190 nan 0.000 0.461 82 A N 0.123 122.937 122.820 -0.010 0.000 2.208 82 A HA -0.007 4.313 4.320 -0.001 0.000 0.209 82 A C 2.278 179.858 177.584 -0.007 0.000 1.161 82 A CA 1.045 53.080 52.037 -0.003 0.000 0.782 82 A CB -0.328 18.678 19.000 0.009 0.000 0.816 82 A HN 0.636 nan 8.150 nan 0.000 0.477 83 S N -1.635 114.057 115.700 -0.012 0.000 2.558 83 S HA 0.352 4.821 4.470 -0.001 0.000 0.217 83 S C 1.363 175.954 174.600 -0.015 0.000 0.975 83 S CA 0.933 59.127 58.200 -0.010 0.000 0.912 83 S CB -0.376 62.819 63.200 -0.009 0.000 0.776 83 S HN 1.808 nan 8.310 nan 0.000 0.526 84 G N 0.994 109.782 108.800 -0.020 0.000 2.160 84 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.244 84 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.244 84 G C -0.112 174.773 174.900 -0.026 0.000 1.022 84 G CA 0.244 45.331 45.100 -0.022 0.000 0.741 84 G HN 0.541 nan 8.290 nan 0.000 0.508 85 L N 0.579 121.784 121.223 -0.030 0.000 2.466 85 L HA 0.465 4.804 4.340 -0.001 0.000 0.257 85 L C 1.136 177.982 176.870 -0.041 0.000 1.189 85 L CA -0.384 54.437 54.840 -0.031 0.000 0.813 85 L CB 0.310 42.350 42.059 -0.031 0.000 1.118 85 L HN 0.472 nan 8.230 nan 0.000 0.471 86 D N -0.604 119.770 120.400 -0.043 0.000 2.363 86 D HA 0.038 4.678 4.640 -0.001 0.000 0.240 86 D C 0.802 177.059 176.300 -0.072 0.000 1.236 86 D CA -0.424 53.539 54.000 -0.062 0.000 0.927 86 D CB 0.624 41.387 40.800 -0.063 0.000 1.150 86 D HN 0.374 nan 8.370 nan 0.000 0.458 87 S N -0.709 114.915 115.700 -0.128 0.000 2.356 87 S HA -0.204 4.265 4.470 -0.001 0.000 0.223 87 S C 1.766 176.358 174.600 -0.013 0.000 1.032 87 S CA 1.267 59.377 58.200 -0.151 0.000 1.005 87 S CB -0.420 62.540 63.200 -0.400 0.000 0.867 87 S HN 0.577 nan 8.310 nan 0.000 0.449 88 R N 1.184 121.657 120.500 -0.045 0.000 2.075 88 R HA -0.037 4.302 4.340 -0.001 0.000 0.232 88 R C 2.335 178.699 176.300 0.106 0.000 1.126 88 R CA 1.318 57.525 56.100 0.178 0.000 0.963 88 R CB -0.492 29.888 30.300 0.133 0.000 0.858 88 R HN 0.364 nan 8.270 nan 0.000 0.435 89 A N -0.034 122.805 122.820 0.030 0.000 1.972 89 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 89 A C 2.108 179.686 177.584 -0.010 0.000 1.169 89 A CA 1.926 53.970 52.037 0.012 0.000 0.635 89 A CB -0.733 18.264 19.000 -0.004 0.000 0.810 89 A HN 0.472 nan 8.150 nan 0.000 0.446 90 T N 0.039 114.578 114.554 -0.024 0.000 2.737 90 T HA -0.122 4.227 4.350 -0.001 0.000 0.265 90 T C 1.830 176.444 174.700 -0.143 0.000 1.038 90 T CA 1.483 63.536 62.100 -0.079 0.000 1.144 90 T CB -0.349 68.468 68.868 -0.085 0.000 0.866 90 T HN 0.313 nan 8.240 nan 0.000 0.434 91 L N 1.473 122.651 121.223 -0.076 0.000 2.046 91 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 91 L C 2.272 179.071 176.870 -0.120 0.000 1.077 91 L CA 1.789 56.533 54.840 -0.159 0.000 0.747 91 L CB -0.705 41.349 42.059 -0.009 0.000 0.896 91 L HN 0.268 nan 8.230 nan 0.000 0.432 92 E N -0.504 119.689 120.200 -0.013 0.000 2.085 92 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 92 E C 2.160 178.761 176.600 0.002 0.000 0.994 92 E CA 1.247 57.663 56.400 0.026 0.000 0.801 92 E CB -0.342 29.385 29.700 0.045 0.000 0.743 92 E HN 0.657 nan 8.360 nan 0.000 0.453 93 A N 0.941 123.739 122.820 -0.036 0.000 1.930 93 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 93 A C 2.165 179.729 177.584 -0.034 0.000 1.175 93 A CA 0.897 52.920 52.037 -0.024 0.000 0.627 93 A CB -0.496 18.485 19.000 -0.032 0.000 0.815 93 A HN 0.118 nan 8.150 nan 0.000 0.443 94 L N -0.662 120.446 121.223 -0.191 0.000 2.027 94 L HA -0.149 4.190 4.340 -0.001 0.000 0.206 94 L C 2.526 179.392 176.870 -0.007 0.000 1.074 94 L CA 1.082 55.739 54.840 -0.305 0.000 0.745 94 L CB -0.551 40.784 42.059 -1.206 0.000 0.898 94 L HN 0.240 nan 8.230 nan 0.000 0.433 95 V N -0.617 119.289 119.914 -0.014 0.000 2.358 95 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 95 V C 2.539 178.767 176.094 0.224 0.000 1.047 95 V CA 2.284 64.709 62.300 0.209 0.000 1.035 95 V CB -0.701 31.280 31.823 0.264 0.000 0.658 95 V HN 0.482 nan 8.190 nan 0.000 0.452 96 T N -0.621 114.036 114.554 0.172 0.000 2.788 96 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 96 T C 1.956 176.757 174.700 0.169 0.000 1.044 96 T CA 1.982 64.180 62.100 0.164 0.000 1.139 96 T CB -0.373 68.549 68.868 0.090 0.000 0.867 96 T HN 0.524 nan 8.240 nan 0.000 0.454 97 T N 1.963 116.619 114.554 0.170 0.000 2.746 97 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 97 T C 2.415 177.246 174.700 0.218 0.000 1.039 97 T CA 1.460 63.667 62.100 0.178 0.000 1.142 97 T CB -0.389 68.601 68.868 0.203 0.000 0.866 97 T HN 0.346 nan 8.240 nan 0.000 0.444 98 S N 0.364 116.220 115.700 0.261 0.000 2.356 98 S HA -0.086 4.383 4.470 -0.001 0.000 0.223 98 S C 1.778 176.413 174.600 0.059 0.000 1.032 98 S CA 1.071 59.356 58.200 0.141 0.000 1.005 98 S CB -0.510 62.500 63.200 -0.317 0.000 0.867 98 S HN 0.512 nan 8.310 nan 0.000 0.449 99 Y N 1.702 121.982 120.300 -0.034 0.000 2.242 99 Y HA -0.098 4.451 4.550 -0.002 0.000 0.291 99 Y C 2.626 178.483 175.900 -0.071 0.000 1.137 99 Y CA 1.368 59.398 58.100 -0.116 0.000 1.181 99 Y CB -0.369 37.979 38.460 -0.186 0.000 0.989 99 Y HN 0.183 nan 8.280 nan 0.000 0.527 100 E N 0.443 120.732 120.200 0.149 0.000 2.118 100 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 100 E C 2.172 178.842 176.600 0.116 0.000 0.992 100 E CA 1.341 57.802 56.400 0.102 0.000 0.804 100 E CB -0.405 29.352 29.700 0.096 0.000 0.741 100 E HN 0.343 nan 8.360 nan 0.000 0.458 101 A N 0.390 123.317 122.820 0.179 0.000 1.969 101 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 101 A C 2.322 179.967 177.584 0.101 0.000 1.169 101 A CA 1.295 53.453 52.037 0.201 0.000 0.635 101 A CB -0.627 18.618 19.000 0.407 0.000 0.810 101 A HN 0.355 nan 8.150 nan 0.000 0.445 102 I N -0.288 120.351 120.570 0.114 0.000 2.286 102 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 102 I C 2.208 178.412 176.117 0.146 0.000 1.115 102 I CA 1.982 63.313 61.300 0.052 0.000 1.392 102 I CB -0.387 37.606 38.000 -0.011 0.000 1.065 102 I HN 0.415 nan 8.210 nan 0.000 0.418 103 D N 0.767 121.235 120.400 0.112 0.000 2.137 103 D HA -0.087 4.552 4.640 -0.001 0.000 0.202 103 D C 2.158 178.561 176.300 0.171 0.000 0.970 103 D CA 1.205 55.349 54.000 0.241 0.000 0.837 103 D CB 0.145 41.046 40.800 0.168 0.000 0.981 103 D HN 0.267 nan 8.370 nan 0.000 0.475 104 A N -0.788 122.098 122.820 0.110 0.000 1.970 104 A HA 0.146 4.466 4.320 -0.001 0.000 0.216 104 A C 1.489 179.108 177.584 0.058 0.000 1.170 104 A CA 0.776 52.862 52.037 0.082 0.000 0.645 104 A CB 0.270 19.317 19.000 0.078 0.000 0.816 104 A HN 0.157 nan 8.150 nan 0.000 0.447 105 S N -1.030 114.684 115.700 0.022 0.000 2.665 105 S HA 0.174 4.644 4.470 -0.001 0.000 0.235 105 S C 0.734 175.243 174.600 -0.151 0.000 1.084 105 S CA -0.510 57.648 58.200 -0.070 0.000 1.151 105 S CB -0.246 62.879 63.200 -0.125 0.000 1.151 105 S HN 0.630 nan 8.310 nan 0.000 0.461 106 H N 2.098 121.107 119.070 -0.102 0.000 2.289 106 H HA -0.086 4.469 4.556 -0.002 0.000 0.296 106 H C 1.692 176.934 175.328 -0.144 0.000 1.091 106 H CA 2.254 58.244 56.048 -0.097 0.000 1.274 106 H CB 0.077 29.824 29.762 -0.026 0.000 1.364 106 H HN 0.403 nan 8.280 nan 0.000 0.490 107 S N 0.347 116.013 115.700 -0.058 0.000 2.368 107 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 107 S C 2.449 176.933 174.600 -0.193 0.000 1.030 107 S CA 0.935 59.080 58.200 -0.092 0.000 0.999 107 S CB -0.398 62.796 63.200 -0.009 0.000 0.844 107 S HN 0.627 nan 8.310 nan 0.000 0.459 108 A N 1.071 123.739 122.820 -0.254 0.000 1.902 108 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 108 A C 2.322 179.552 177.584 -0.590 0.000 1.181 108 A CA 1.459 53.296 52.037 -0.333 0.000 0.623 108 A CB -0.829 17.967 19.000 -0.341 0.000 0.818 108 A HN 0.350 nan 8.150 nan 0.000 0.443 109 V N -0.175 119.236 119.914 -0.839 0.000 2.358 109 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 109 V C 3.046 178.873 176.094 -0.445 0.000 1.047 109 V CA 1.850 63.639 62.300 -0.850 0.000 1.035 109 V CB -1.240 30.149 31.823 -0.722 0.000 0.658 109 V HN 0.609 nan 8.190 nan 0.000 0.452 110 A N 0.044 122.621 122.820 -0.406 0.000 1.902 110 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 110 A C 2.176 179.663 177.584 -0.161 0.000 1.181 110 A CA 1.969 53.847 52.037 -0.266 0.000 0.623 110 A CB -0.549 18.299 19.000 -0.254 0.000 0.818 110 A HN 0.514 nan 8.150 nan 0.000 0.443 111 I N -2.163 118.329 120.570 -0.130 0.000 2.142 111 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 111 I C 2.466 178.546 176.117 -0.062 0.000 1.078 111 I CA 1.822 63.083 61.300 -0.065 0.000 1.343 111 I CB -0.496 37.496 38.000 -0.013 0.000 1.046 111 I HN 0.499 nan 8.210 nan 0.000 0.405 112 Y N 1.648 121.826 120.300 -0.203 0.000 2.128 112 Y HA -0.358 4.191 4.550 -0.001 0.000 0.284 112 Y C 2.686 178.458 175.900 -0.213 0.000 1.154 112 Y CA 2.271 60.260 58.100 -0.186 0.000 1.149 112 Y CB -0.384 37.984 38.460 -0.152 0.000 0.976 112 Y HN 0.184 nan 8.280 nan 0.000 0.505 113 Q N -0.346 119.296 119.800 -0.265 0.000 2.137 113 Q HA -0.094 4.245 4.340 -0.001 0.000 0.198 113 Q C 1.042 176.922 176.000 -0.199 0.000 0.960 113 Q CA 2.200 57.840 55.803 -0.271 0.000 0.847 113 Q CB -0.014 28.650 28.738 -0.123 0.000 0.915 113 Q HN 0.452 nan 8.270 nan 0.000 0.448 114 D N -1.404 118.906 120.400 -0.151 0.000 2.489 114 D HA 0.055 4.694 4.640 -0.001 0.000 0.231 114 D C 0.480 176.729 176.300 -0.086 0.000 1.114 114 D CA 0.194 54.133 54.000 -0.102 0.000 0.842 114 D CB 0.585 41.344 40.800 -0.068 0.000 1.133 114 D HN 0.202 nan 8.370 nan 0.000 0.506 115 E N 0.376 120.520 120.200 -0.094 0.000 2.562 115 E HA 0.078 4.427 4.350 -0.001 0.000 0.214 115 E C 1.266 177.839 176.600 -0.045 0.000 0.979 115 E CA 0.204 56.571 56.400 -0.054 0.000 1.002 115 E CB 1.712 31.385 29.700 -0.045 0.000 1.048 115 E HN 0.140 nan 8.360 nan 0.000 0.488 116 V N -2.141 117.688 119.914 -0.141 0.000 3.070 116 V HA 0.306 4.426 4.120 -0.001 0.000 0.345 116 V C 1.648 177.570 176.094 -0.285 0.000 1.403 116 V CA -0.312 61.814 62.300 -0.291 0.000 1.155 116 V CB 0.406 32.002 31.823 -0.378 0.000 1.140 116 V HN -0.085 nan 8.190 nan 0.000 0.505 117 K N 1.933 122.263 120.400 -0.116 0.000 2.160 117 K HA -0.236 4.083 4.320 -0.001 0.000 0.206 117 K C 2.055 178.601 176.600 -0.091 0.000 1.047 117 K CA 2.184 58.411 56.287 -0.100 0.000 0.930 117 K CB -0.227 32.243 32.500 -0.049 0.000 0.720 117 K HN 0.926 nan 8.250 nan 0.000 0.450 118 H N -0.590 118.386 119.070 -0.157 0.000 2.551 118 H HA 0.012 4.568 4.556 -0.000 0.000 0.266 118 H C 1.500 176.730 175.328 -0.163 0.000 0.977 118 H CA 0.423 56.388 56.048 -0.138 0.000 1.163 118 H CB -0.044 29.643 29.762 -0.125 0.000 1.381 118 H HN 0.236 nan 8.280 nan 0.000 0.581 119 L N 0.326 121.137 121.223 -0.687 0.000 2.590 119 L HA 0.069 4.408 4.340 -0.001 0.000 0.227 119 L C 2.263 178.929 176.870 -0.341 0.000 1.099 119 L CA -0.045 54.422 54.840 -0.621 0.000 0.872 119 L CB 0.361 41.798 42.059 -1.036 0.000 1.088 119 L HN 0.014 nan 8.230 nan 0.000 0.479 120 V N 0.663 120.418 119.914 -0.265 0.000 2.469 120 V HA -0.266 3.854 4.120 -0.001 0.000 0.251 120 V C 2.479 178.513 176.094 -0.101 0.000 1.064 120 V CA 1.971 64.170 62.300 -0.168 0.000 1.066 120 V CB -0.633 31.104 31.823 -0.143 0.000 0.667 120 V HN 0.500 nan 8.190 nan 0.000 0.461 121 A N -0.248 122.520 122.820 -0.087 0.000 2.251 121 A HA 0.076 4.395 4.320 -0.001 0.000 0.209 121 A C 1.175 178.743 177.584 -0.027 0.000 1.187 121 A CA 0.086 52.094 52.037 -0.047 0.000 0.823 121 A CB -0.461 18.518 19.000 -0.036 0.000 0.846 121 A HN 0.528 nan 8.150 nan 0.000 0.486 122 N N 0.826 119.511 118.700 -0.024 0.000 2.514 122 N HA 0.045 4.785 4.740 -0.001 0.000 0.277 122 N C 0.626 176.168 175.510 0.054 0.000 1.126 122 N CA 0.115 53.186 53.050 0.035 0.000 0.978 122 N CB 0.736 39.272 38.487 0.081 0.000 1.106 122 N HN 0.394 nan 8.380 nan 0.000 0.461 123 E N 2.548 122.766 120.200 0.030 0.000 2.070 123 E HA -0.275 4.074 4.350 -0.001 0.000 0.197 123 E C 1.463 178.044 176.600 -0.033 0.000 1.004 123 E CA 1.323 57.723 56.400 -0.000 0.000 0.805 123 E CB -0.033 29.664 29.700 -0.004 0.000 0.744 123 E HN 0.700 nan 8.360 nan 0.000 0.451 124 R N 0.456 120.913 120.500 -0.071 0.000 2.285 124 R HA -0.071 4.268 4.340 -0.001 0.000 0.213 124 R C 0.684 176.705 176.300 -0.465 0.000 1.068 124 R CA 0.915 56.870 56.100 -0.243 0.000 1.004 124 R CB -0.047 30.062 30.300 -0.318 0.000 0.873 124 R HN 0.083 nan 8.270 nan 0.000 0.467 125 F N 0.606 120.449 119.950 -0.178 0.000 2.772 125 F HA 0.310 4.837 4.527 -0.000 0.000 0.302 125 F C 1.221 176.739 175.800 -0.469 0.000 1.136 125 F CA -0.298 57.410 58.000 -0.487 0.000 1.322 125 F CB 0.912 39.643 39.000 -0.449 0.000 0.967 125 F HN -0.093 nan 8.300 nan 0.000 0.513 126 T N -0.592 113.886 114.554 -0.128 0.000 2.803 126 T HA -0.288 4.061 4.350 -0.001 0.000 0.269 126 T C 1.901 176.574 174.700 -0.046 0.000 1.052 126 T CA 2.013 64.077 62.100 -0.060 0.000 1.136 126 T CB -0.549 68.314 68.868 -0.008 0.000 0.864 126 T HN 0.619 nan 8.240 nan 0.000 0.467 127 Y N 1.174 121.474 120.300 -0.001 0.000 2.384 127 Y HA -0.006 4.543 4.550 -0.001 0.000 0.289 127 Y C 1.879 177.772 175.900 -0.011 0.000 1.152 127 Y CA 0.455 58.538 58.100 -0.028 0.000 1.258 127 Y CB -1.116 37.309 38.460 -0.059 0.000 0.979 127 Y HN 0.137 nan 8.280 nan 0.000 0.549 128 L N 0.084 121.191 121.223 -0.193 0.000 2.046 128 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 128 L C 2.556 179.437 176.870 0.018 0.000 1.077 128 L CA 1.640 56.456 54.840 -0.039 0.000 0.747 128 L CB -0.701 41.290 42.059 -0.113 0.000 0.896 128 L HN 0.254 nan 8.230 nan 0.000 0.432 129 S N -0.510 115.182 115.700 -0.013 0.000 2.371 129 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 129 S C 1.816 176.438 174.600 0.037 0.000 1.029 129 S CA 1.038 59.246 58.200 0.012 0.000 0.978 129 S CB -0.156 63.043 63.200 -0.002 0.000 0.833 129 S HN 0.435 nan 8.310 nan 0.000 0.466 130 E N 1.174 121.392 120.200 0.031 0.000 2.110 130 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 130 E C 1.914 178.522 176.600 0.013 0.000 0.988 130 E CA 0.888 57.304 56.400 0.028 0.000 0.804 130 E CB -0.308 29.407 29.700 0.024 0.000 0.745 130 E HN 0.412 nan 8.360 nan 0.000 0.458 131 L N 1.162 122.369 121.223 -0.026 0.000 2.141 131 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 131 L C 2.030 179.008 176.870 0.180 0.000 1.094 131 L CA 0.499 55.264 54.840 -0.126 0.000 0.763 131 L CB -0.406 41.473 42.059 -0.300 0.000 0.908 131 L HN 0.141 nan 8.230 nan 0.000 0.437 132 N N -0.361 118.450 118.700 0.185 0.000 2.104 132 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 132 N C 1.840 177.521 175.510 0.285 0.000 1.024 132 N CA 1.911 55.104 53.050 0.238 0.000 0.853 132 N CB -0.528 38.041 38.487 0.135 0.000 1.008 132 N HN 0.257 nan 8.380 nan 0.000 0.424 133 T N 0.867 115.534 114.554 0.188 0.000 2.708 133 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 133 T C 1.807 176.633 174.700 0.209 0.000 1.037 133 T CA 1.152 63.348 62.100 0.160 0.000 1.146 133 T CB -0.112 68.814 68.868 0.097 0.000 0.865 133 T HN 0.389 nan 8.240 nan 0.000 0.435 134 E N -0.054 120.287 120.200 0.234 0.000 2.072 134 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 134 E C 1.913 178.812 176.600 0.499 0.000 0.985 134 E CA 0.733 57.313 56.400 0.300 0.000 0.801 134 E CB -0.232 29.610 29.700 0.237 0.000 0.750 134 E HN 0.508 nan 8.360 nan 0.000 0.452 135 F N 1.694 121.972 119.950 0.547 0.000 2.091 135 F HA -0.236 4.291 4.527 -0.001 0.000 0.299 135 F C 2.544 178.569 175.800 0.375 0.000 1.103 135 F CA 2.019 60.322 58.000 0.504 0.000 1.228 135 F CB -0.084 39.168 39.000 0.420 0.000 0.984 135 F HN -0.095 nan 8.300 nan 0.000 0.477 136 R N 0.569 121.380 120.500 0.519 0.000 2.073 136 R HA -0.214 4.125 4.340 -0.001 0.000 0.234 136 R C 2.425 178.718 176.300 -0.012 0.000 1.134 136 R CA 1.831 57.998 56.100 0.113 0.000 0.952 136 R CB -0.724 29.549 30.300 -0.045 0.000 0.850 136 R HN 0.461 nan 8.270 nan 0.000 0.433 137 E N 0.609 120.853 120.200 0.074 0.000 2.065 137 E HA -0.259 4.090 4.350 -0.001 0.000 0.201 137 E C 2.022 178.651 176.600 0.048 0.000 1.016 137 E CA 1.898 58.328 56.400 0.050 0.000 0.818 137 E CB -0.152 29.602 29.700 0.090 0.000 0.749 137 E HN 0.431 nan 8.360 nan 0.000 0.453 138 L N -0.566 120.717 121.223 0.101 0.000 2.023 138 L HA -0.090 4.250 4.340 -0.001 0.000 0.205 138 L C 1.392 178.246 176.870 -0.026 0.000 1.073 138 L CA 0.567 55.431 54.840 0.039 0.000 0.745 138 L CB -0.461 41.642 42.059 0.074 0.000 0.900 138 L HN 0.171 nan 8.230 nan 0.000 0.435 142 V N 1.919 121.843 119.914 0.017 0.000 2.358 142 V HA 0.019 4.138 4.120 -0.001 0.000 0.246 142 V C 2.806 179.017 176.094 0.194 0.000 1.047 142 V CA 1.883 64.208 62.300 0.042 0.000 1.035 142 V CB -0.531 31.253 31.823 -0.065 0.000 0.658 142 V HN 0.337 nan 8.190 nan 0.000 0.452 143 L N -0.323 121.025 121.223 0.208 0.000 2.017 143 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 143 L C 2.623 179.658 176.870 0.274 0.000 1.073 143 L CA 1.876 56.893 54.840 0.295 0.000 0.745 143 L CB -0.589 41.592 42.059 0.204 0.000 0.894 143 L HN 0.377 nan 8.230 nan 0.000 0.432 144 E N -0.130 120.159 120.200 0.148 0.000 2.077 144 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 144 E C 2.256 178.899 176.600 0.072 0.000 0.989 144 E CA 1.185 57.643 56.400 0.097 0.000 0.800 144 E CB -0.185 29.545 29.700 0.050 0.000 0.746 144 E HN 0.510 nan 8.360 nan 0.000 0.452 145 A N 0.942 123.793 122.820 0.052 0.000 1.933 145 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 145 A C 2.379 179.927 177.584 -0.060 0.000 1.175 145 A CA 1.689 53.724 52.037 -0.004 0.000 0.628 145 A CB -0.905 18.084 19.000 -0.018 0.000 0.814 145 A HN 0.367 nan 8.150 nan 0.000 0.444 146 G N -0.926 107.833 108.800 -0.067 0.000 2.430 146 G HA2 0.023 3.982 3.960 -0.001 0.000 0.216 146 G HA3 0.023 3.982 3.960 -0.001 0.000 0.216 146 G C 1.430 176.188 174.900 -0.238 0.000 1.146 146 G CA 1.027 45.862 45.100 -0.441 0.000 0.793 146 G HN 0.296 nan 8.290 nan 0.000 0.537 147 V N 0.705 120.661 119.914 0.070 0.000 2.358 147 V HA -0.118 4.001 4.120 -0.001 0.000 0.246 147 V C 2.644 178.740 176.094 0.003 0.000 1.047 147 V CA 2.153 64.501 62.300 0.080 0.000 1.035 147 V CB -0.324 31.573 31.823 0.124 0.000 0.658 147 V HN 0.400 nan 8.190 nan 0.000 0.452 148 K N 0.884 121.280 120.400 -0.007 0.000 2.097 148 K HA -0.224 4.095 4.320 -0.001 0.000 0.206 148 K C 1.607 178.179 176.600 -0.046 0.000 1.049 148 K CA 1.884 58.159 56.287 -0.019 0.000 0.933 148 K CB -0.202 32.289 32.500 -0.015 0.000 0.717 148 K HN 0.698 nan 8.250 nan 0.000 0.442 149 D N -1.631 118.718 120.400 -0.085 0.000 2.340 149 D HA 0.051 4.690 4.640 -0.001 0.000 0.220 149 D C 0.957 177.192 176.300 -0.109 0.000 1.039 149 D CA 0.742 54.683 54.000 -0.098 0.000 0.866 149 D CB 0.367 41.097 40.800 -0.117 0.000 0.913 149 D HN 0.379 nan 8.370 nan 0.000 0.523 150 G N -0.431 108.305 108.800 -0.105 0.000 2.176 150 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.253 150 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.253 150 G C 1.324 176.149 174.900 -0.125 0.000 0.979 150 G CA 0.479 45.529 45.100 -0.084 0.000 0.641 150 G HN 0.331 nan 8.290 nan 0.000 0.530 151 S N -0.544 114.996 115.700 -0.267 0.000 2.368 151 S HA 0.267 4.736 4.470 -0.001 0.000 0.224 151 S C 0.714 175.169 174.600 -0.242 0.000 1.029 151 S CA 1.043 59.005 58.200 -0.398 0.000 0.988 151 S CB -0.086 62.623 63.200 -0.818 0.000 0.838 151 S HN 0.423 nan 8.310 nan 0.000 0.462 152 F N 1.004 120.953 119.950 -0.001 0.000 2.507 152 F HA 0.528 5.054 4.527 -0.001 0.000 0.327 152 F C 0.565 176.365 175.800 0.001 0.000 1.068 152 F CA -1.968 56.033 58.000 0.002 0.000 0.965 152 F CB 0.534 39.541 39.000 0.013 0.000 1.192 152 F HN -0.275 nan 8.300 nan 0.000 0.476 153 R N 0.194 120.816 120.500 0.203 0.000 2.570 153 R HA 0.152 4.491 4.340 -0.001 0.000 0.277 153 R C 1.083 177.435 176.300 0.088 0.000 1.039 153 R CA 0.486 56.646 56.100 0.100 0.000 1.065 153 R CB 0.395 30.730 30.300 0.059 0.000 0.964 153 R HN 0.826 nan 8.270 nan 0.000 0.428 154 S N 0.536 116.269 115.700 0.056 0.000 2.496 154 S HA -0.097 4.372 4.470 -0.001 0.000 0.224 154 S C 1.001 175.623 174.600 0.036 0.000 0.996 154 S CA 0.655 58.883 58.200 0.046 0.000 0.927 154 S CB 0.077 63.295 63.200 0.030 0.000 0.774 154 S HN 0.774 nan 8.310 nan 0.000 0.524 155 D N 1.924 122.341 120.400 0.029 0.000 2.340 155 D HA 0.074 4.713 4.640 -0.001 0.000 0.220 155 D C 0.603 176.913 176.300 0.016 0.000 1.039 155 D CA -0.361 53.650 54.000 0.019 0.000 0.866 155 D CB -0.588 40.219 40.800 0.011 0.000 0.913 155 D HN 0.610 nan 8.370 nan 0.000 0.523 156 I N -1.750 118.833 120.570 0.022 0.000 2.577 156 I HA 0.324 4.493 4.170 -0.001 0.000 0.300 156 I C 0.060 176.195 176.117 0.029 0.000 0.990 156 I CA -1.113 60.195 61.300 0.014 0.000 1.283 156 I CB 0.883 38.885 38.000 0.002 0.000 1.411 156 I HN -0.342 nan 8.210 nan 0.000 0.515 157 D N 4.073 124.489 120.400 0.026 0.000 2.344 157 D HA 0.027 4.666 4.640 -0.001 0.000 0.253 157 D C 0.870 177.209 176.300 0.065 0.000 1.255 157 D CA 0.146 54.171 54.000 0.042 0.000 0.894 157 D CB 1.582 42.404 40.800 0.037 0.000 1.067 157 D HN 0.560 nan 8.370 nan 0.000 0.492 158 V N 4.358 124.319 119.914 0.078 0.000 2.490 158 V HA -0.210 3.910 4.120 -0.001 0.000 0.250 158 V C 2.136 178.323 176.094 0.155 0.000 1.061 158 V CA 1.969 64.334 62.300 0.109 0.000 1.064 158 V CB -0.108 31.776 31.823 0.101 0.000 0.670 158 V HN 0.528 nan 8.190 nan 0.000 0.461 159 E N 0.103 120.383 120.200 0.133 0.000 2.051 159 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 159 E C 2.000 178.724 176.600 0.208 0.000 0.991 159 E CA 1.776 58.281 56.400 0.175 0.000 0.799 159 E CB -0.392 29.380 29.700 0.121 0.000 0.748 159 E HN 0.622 nan 8.360 nan 0.000 0.449 160 L N -0.359 120.947 121.223 0.139 0.000 2.156 160 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 160 L C 2.423 179.378 176.870 0.141 0.000 1.095 160 L CA 0.845 55.757 54.840 0.120 0.000 0.770 160 L CB -0.479 41.623 42.059 0.071 0.000 0.914 160 L HN 0.197 nan 8.230 nan 0.000 0.439 161 A N 0.059 122.960 122.820 0.136 0.000 1.898 161 A HA -0.262 4.058 4.320 -0.001 0.000 0.216 161 A C 2.151 179.876 177.584 0.237 0.000 1.181 161 A CA 1.400 53.522 52.037 0.142 0.000 0.620 161 A CB -0.746 18.302 19.000 0.080 0.000 0.819 161 A HN 0.400 nan 8.150 nan 0.000 0.442 162 F N 0.782 120.815 119.950 0.139 0.000 2.102 162 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 162 F C 2.387 178.278 175.800 0.152 0.000 1.105 162 F CA 1.764 59.861 58.000 0.161 0.000 1.239 162 F CB -0.202 38.884 39.000 0.143 0.000 0.991 162 F HN 0.055 nan 8.300 nan 0.000 0.474 163 R N -0.305 120.168 120.500 -0.043 0.000 2.091 163 R HA -0.227 4.113 4.340 -0.001 0.000 0.238 163 R C 2.317 178.529 176.300 -0.147 0.000 1.136 163 R CA 1.849 57.859 56.100 -0.150 0.000 0.959 163 R CB -1.559 28.765 30.300 0.041 0.000 0.856 163 R HN 0.468 nan 8.270 nan 0.000 0.437 164 F N 1.556 121.427 119.950 -0.131 0.000 2.134 164 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 164 F C 2.088 177.821 175.800 -0.112 0.000 1.097 164 F CA 1.286 59.230 58.000 -0.093 0.000 1.264 164 F CB -0.291 38.683 39.000 -0.044 0.000 1.001 164 F HN -0.119 nan 8.300 nan 0.000 0.479 165 L N -0.030 121.144 121.223 -0.082 0.000 2.046 165 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 165 L C 2.617 179.231 176.870 -0.427 0.000 1.077 165 L CA 1.494 56.244 54.840 -0.150 0.000 0.747 165 L CB -0.676 41.477 42.059 0.158 0.000 0.896 165 L HN 0.102 nan 8.230 nan 0.000 0.432 166 R N 0.546 120.690 120.500 -0.594 0.000 2.075 166 R HA -0.144 4.195 4.340 -0.001 0.000 0.232 166 R C 1.785 177.760 176.300 -0.543 0.000 1.126 166 R CA 1.615 57.290 56.100 -0.709 0.000 0.963 166 R CB -0.580 29.215 30.300 -0.842 0.000 0.858 166 R HN 0.228 nan 8.270 nan 0.000 0.435 167 D N -0.870 119.275 120.400 -0.426 0.000 2.178 167 D HA -0.108 4.531 4.640 -0.001 0.000 0.201 167 D C 1.255 177.360 176.300 -0.325 0.000 0.980 167 D CA 1.954 55.770 54.000 -0.306 0.000 0.842 167 D CB -0.048 40.616 40.800 -0.227 0.000 0.948 167 D HN 0.532 nan 8.370 nan 0.000 0.472 168 T N -3.063 111.221 114.554 -0.449 0.000 3.054 168 T HA 0.468 4.817 4.350 -0.001 0.000 0.255 168 T C 1.802 176.209 174.700 -0.488 0.000 1.035 168 T CA 0.400 62.262 62.100 -0.397 0.000 0.941 168 T CB 0.498 69.084 68.868 -0.470 0.000 1.026 168 T HN -0.002 nan 8.240 nan 0.000 0.533 169 A N 1.267 123.672 122.820 -0.692 0.000 1.908 169 A HA 0.016 4.336 4.320 -0.001 0.000 0.218 169 A C 1.682 178.528 177.584 -1.229 0.000 1.181 169 A CA 1.130 52.487 52.037 -1.134 0.000 0.627 169 A CB -0.946 17.114 19.000 -1.567 0.000 0.818 169 A HN 0.822 nan 8.150 nan 0.000 0.445 170 W N -0.950 120.159 121.300 -0.318 0.000 2.870 170 W HA 0.217 4.876 4.660 -0.002 0.000 0.358 170 W C 1.763 178.139 176.519 -0.238 0.000 1.043 170 W CA 0.240 57.423 57.345 -0.270 0.000 1.692 170 W CB -0.048 29.317 29.460 -0.158 0.000 1.100 170 W HN 0.140 nan 8.180 nan 0.000 0.557 171 V N -0.638 119.241 119.914 -0.059 0.000 2.490 171 V HA -0.184 3.935 4.120 -0.001 0.000 0.250 171 V C 2.056 178.163 176.094 0.022 0.000 1.061 171 V CA 2.086 64.388 62.300 0.002 0.000 1.064 171 V CB -1.381 30.451 31.823 0.015 0.000 0.670 171 V HN 0.091 nan 8.190 nan 0.000 0.461 172 A N -0.097 122.689 122.820 -0.057 0.000 2.178 172 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 172 A C 2.349 179.691 177.584 -0.402 0.000 1.157 172 A CA 1.495 53.395 52.037 -0.227 0.000 0.689 172 A CB -0.766 18.115 19.000 -0.198 0.000 0.787 172 A HN 0.574 nan 8.150 nan 0.000 0.465 173 V N 0.140 119.959 119.914 -0.159 0.000 2.568 173 V HA -0.252 3.868 4.120 -0.001 0.000 0.253 173 V C 2.412 178.508 176.094 0.004 0.000 1.072 173 V CA 2.189 64.426 62.300 -0.104 0.000 1.084 173 V CB -0.693 31.016 31.823 -0.191 0.000 0.676 173 V HN 0.658 nan 8.190 nan 0.000 0.469 174 R N -0.377 120.138 120.500 0.024 0.000 2.189 174 R HA -0.109 4.231 4.340 -0.001 0.000 0.223 174 R C 1.978 178.420 176.300 0.236 0.000 1.092 174 R CA 1.946 58.125 56.100 0.133 0.000 0.989 174 R CB -0.208 30.186 30.300 0.155 0.000 0.876 174 R HN 0.905 nan 8.270 nan 0.000 0.457 175 W N -1.712 119.692 121.300 0.174 0.000 3.097 175 W HA 0.178 4.836 4.660 -0.003 0.000 0.245 175 W C 0.081 176.677 176.519 0.128 0.000 1.120 175 W CA -0.618 56.805 57.345 0.129 0.000 1.468 175 W CB -0.616 28.908 29.460 0.106 0.000 0.851 175 W HN -0.229 nan 8.180 nan 0.000 0.692 176 Y N 4.891 124.812 120.300 -0.633 0.000 2.526 176 Y HA 0.357 4.907 4.550 -0.001 0.000 0.330 176 Y C 0.231 176.010 175.900 -0.202 0.000 1.156 176 Y CA 0.442 58.203 58.100 -0.566 0.000 1.419 176 Y CB 0.465 38.427 38.460 -0.830 0.000 1.250 176 Y HN -0.227 nan 8.280 nan 0.000 0.540 177 R N 6.181 126.052 120.500 -1.049 0.000 2.725 177 R HA 0.384 4.723 4.340 -0.001 0.000 0.277 177 R C -2.877 172.875 176.300 -0.913 0.000 0.987 177 R CA -2.506 53.102 56.100 -0.821 0.000 0.901 177 R CB 1.218 31.235 30.300 -0.473 0.000 1.207 177 R HN 0.524 nan 8.270 nan 0.000 0.463 178 P HA 0.051 nan 4.420 nan 0.000 0.265 178 P C 0.646 177.844 177.300 -0.169 0.000 1.187 178 P CA 0.900 63.901 63.100 -0.165 0.000 0.766 178 P CB 0.445 32.121 31.700 -0.039 0.000 0.820 179 G N 1.164 109.920 108.800 -0.074 0.000 2.143 179 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.249 179 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.249 179 G C 0.644 175.508 174.900 -0.060 0.000 0.981 179 G CA -0.152 44.918 45.100 -0.050 0.000 0.665 179 G HN 0.890 nan 8.290 nan 0.000 0.528 180 G N -0.177 108.565 108.800 -0.097 0.000 2.611 180 G HA2 0.532 4.491 3.960 -0.001 0.000 0.273 180 G HA3 0.532 4.491 3.960 -0.001 0.000 0.273 180 G C 1.413 176.331 174.900 0.030 0.000 1.305 180 G CA 0.882 45.956 45.100 -0.043 0.000 1.010 180 G HN 1.328 nan 8.290 nan 0.000 0.509 181 S N -1.916 113.816 115.700 0.054 0.000 2.453 181 S HA 0.043 4.512 4.470 -0.001 0.000 0.231 181 S C 0.954 175.599 174.600 0.075 0.000 1.005 181 S CA 0.908 59.140 58.200 0.053 0.000 0.949 181 S CB -0.676 62.549 63.200 0.042 0.000 0.774 181 S HN 1.303 nan 8.310 nan 0.000 0.510 182 V N -0.445 119.541 119.914 0.120 0.000 3.001 182 V HA 0.783 4.902 4.120 -0.001 0.000 0.314 182 V C 0.120 176.327 176.094 0.189 0.000 1.099 182 V CA -0.583 61.796 62.300 0.131 0.000 0.989 182 V CB 1.108 33.008 31.823 0.127 0.000 1.040 182 V HN 0.366 nan 8.190 nan 0.000 0.434 183 T N -0.607 114.036 114.554 0.149 0.000 2.813 183 T HA 0.274 4.623 4.350 -0.001 0.000 0.297 183 T C 1.010 175.803 174.700 0.154 0.000 1.036 183 T CA 0.475 62.675 62.100 0.167 0.000 1.044 183 T CB 1.454 70.379 68.868 0.094 0.000 0.993 183 T HN 0.970 nan 8.240 nan 0.000 0.535 184 V N 0.987 120.956 119.914 0.092 0.000 2.594 184 V HA -0.101 4.018 4.120 -0.001 0.000 0.253 184 V C 2.294 178.291 176.094 -0.162 0.000 1.069 184 V CA 2.480 64.658 62.300 -0.203 0.000 1.082 184 V CB -1.018 30.538 31.823 -0.446 0.000 0.680 184 V HN 1.101 nan 8.190 nan 0.000 0.469 185 D N -0.935 119.432 120.400 -0.057 0.000 2.117 185 D HA -0.182 4.457 4.640 -0.001 0.000 0.197 185 D C 2.133 178.392 176.300 -0.069 0.000 0.987 185 D CA 1.995 55.962 54.000 -0.054 0.000 0.829 185 D CB -0.085 40.712 40.800 -0.005 0.000 0.961 185 D HN 0.431 nan 8.370 nan 0.000 0.460 186 T N -0.697 113.842 114.554 -0.025 0.000 2.746 186 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 186 T C 2.032 176.706 174.700 -0.044 0.000 1.039 186 T CA 1.266 63.361 62.100 -0.008 0.000 1.142 186 T CB -0.336 68.555 68.868 0.038 0.000 0.866 186 T HN 0.005 nan 8.240 nan 0.000 0.444 187 V N 1.765 121.631 119.914 -0.080 0.000 2.295 187 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 187 V C 2.892 178.729 176.094 -0.427 0.000 1.049 187 V CA 1.747 63.961 62.300 -0.142 0.000 1.024 187 V CB -1.289 30.465 31.823 -0.115 0.000 0.648 187 V HN 0.528 nan 8.190 nan 0.000 0.447 188 A N -0.208 122.199 122.820 -0.689 0.000 1.908 188 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 188 A C 2.311 179.795 177.584 -0.166 0.000 1.181 188 A CA 2.129 53.745 52.037 -0.703 0.000 0.627 188 A CB -0.468 18.284 19.000 -0.413 0.000 0.818 188 A HN 0.556 nan 8.150 nan 0.000 0.445 189 K N -0.631 119.713 120.400 -0.094 0.000 2.057 189 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 189 K C 2.354 178.971 176.600 0.028 0.000 1.049 189 K CA 1.503 57.788 56.287 -0.004 0.000 0.931 189 K CB -0.179 32.320 32.500 -0.002 0.000 0.714 189 K HN 0.593 nan 8.250 nan 0.000 0.440 190 Q N -0.331 119.481 119.800 0.020 0.000 2.083 190 Q HA -0.181 4.158 4.340 -0.001 0.000 0.198 190 Q C 2.031 178.089 176.000 0.096 0.000 0.969 190 Q CA 1.367 57.201 55.803 0.051 0.000 0.838 190 Q CB -0.254 28.516 28.738 0.053 0.000 0.900 190 Q HN 0.409 nan 8.270 nan 0.000 0.436 191 Y N 1.650 121.944 120.300 -0.009 0.000 2.081 191 Y HA -0.272 4.277 4.550 -0.002 0.000 0.280 191 Y C 2.006 177.957 175.900 0.084 0.000 1.163 191 Y CA 1.528 59.669 58.100 0.068 0.000 1.135 191 Y CB -0.327 38.203 38.460 0.117 0.000 0.970 191 Y HN -0.013 nan 8.280 nan 0.000 0.498 192 L N -0.647 120.729 121.223 0.255 0.000 2.083 192 L HA -0.246 4.093 4.340 -0.001 0.000 0.209 192 L C 2.888 179.775 176.870 0.028 0.000 1.083 192 L CA 1.626 56.555 54.840 0.148 0.000 0.752 192 L CB -0.789 41.374 42.059 0.174 0.000 0.899 192 L HN 0.285 nan 8.230 nan 0.000 0.433 193 S N 0.048 115.767 115.700 0.031 0.000 2.368 193 S HA -0.163 4.307 4.470 -0.001 0.000 0.225 193 S C 1.951 176.540 174.600 -0.019 0.000 1.030 193 S CA 1.228 59.434 58.200 0.011 0.000 0.999 193 S CB -0.201 63.010 63.200 0.018 0.000 0.844 193 S HN 0.289 nan 8.310 nan 0.000 0.459 194 I N 0.774 121.320 120.570 -0.039 0.000 2.142 194 I HA -0.130 4.039 4.170 -0.001 0.000 0.240 194 I C 2.296 178.348 176.117 -0.107 0.000 1.078 194 I CA 1.087 62.349 61.300 -0.064 0.000 1.343 194 I CB -0.465 37.500 38.000 -0.058 0.000 1.046 194 I HN 0.184 nan 8.210 nan 0.000 0.405 195 V N 0.830 120.635 119.914 -0.181 0.000 2.407 195 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 195 V C 2.248 178.271 176.094 -0.118 0.000 1.055 195 V CA 1.700 63.891 62.300 -0.182 0.000 1.049 195 V CB -0.353 31.322 31.823 -0.247 0.000 0.662 195 V HN 0.354 nan 8.190 nan 0.000 0.455 196 L N -0.850 120.332 121.223 -0.067 0.000 2.202 196 L HA 0.042 4.381 4.340 -0.001 0.000 0.205 196 L C 1.804 178.669 176.870 -0.009 0.000 1.083 196 L CA 1.082 55.907 54.840 -0.024 0.000 0.790 196 L CB -0.205 41.870 42.059 0.028 0.000 0.942 196 L HN 0.290 nan 8.230 nan 0.000 0.452 197 D N -0.690 119.701 120.400 -0.014 0.000 2.417 197 D HA 0.225 4.864 4.640 -0.001 0.000 0.207 197 D C 0.773 177.062 176.300 -0.020 0.000 1.075 197 D CA 0.859 54.855 54.000 -0.006 0.000 0.851 197 D CB 0.963 41.766 40.800 0.004 0.000 0.976 197 D HN 0.212 nan 8.370 nan 0.000 0.505 198 G N 1.289 110.066 108.800 -0.038 0.000 2.721 198 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.686 198 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.686 198 G C 0.196 175.079 174.900 -0.029 0.000 1.236 198 G CA -0.269 44.806 45.100 -0.042 0.000 0.786 198 G HN 0.187 nan 8.290 nan 0.000 0.616 199 L N 1.698 122.904 121.223 -0.029 0.000 2.313 199 L HA 0.592 4.932 4.340 -0.001 0.000 0.214 199 L C 2.194 179.056 176.870 -0.013 0.000 1.119 199 L CA 2.338 57.168 54.840 -0.016 0.000 0.809 199 L CB -0.595 41.456 42.059 -0.014 0.000 0.933 199 L HN 1.626 nan 8.230 nan 0.000 0.449 200 A N -0.560 122.250 122.820 -0.016 0.000 2.407 200 A HA 0.417 4.736 4.320 -0.001 0.000 0.248 200 A C 0.658 178.236 177.584 -0.009 0.000 1.082 200 A CA -0.063 51.967 52.037 -0.013 0.000 0.785 200 A CB -0.063 18.928 19.000 -0.015 0.000 1.020 200 A HN 0.333 nan 8.150 nan 0.000 0.489 201 S N 1.591 117.287 115.700 -0.007 0.000 2.572 201 S HA 0.497 4.966 4.470 -0.001 0.000 0.279 201 S C -0.093 174.505 174.600 -0.005 0.000 1.341 201 S CA 0.161 58.358 58.200 -0.005 0.000 1.043 201 S CB 0.176 63.374 63.200 -0.004 0.000 0.887 201 S HN 1.124 nan 8.310 nan 0.000 0.516 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 202 P CB 0.000 31.699 31.700 -0.001 0.000 0.726