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 3add_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHXLIILTG LPGVGKSTFS KNLAKILSKN NIDVIVLGSD LIRESFPVWK DATA SEQUENCE EKYEEFIKKS TYRLIDSALK NYWVIVDDTN YYNSXRRDLI NIAKKYNKNY DATA SEQUENCE AIIYLKASLD VLIRRNIERG EKIPNEVIKK XYEKFDEPGK KYKWDEPFLI DATA SEQUENCE IDTTKDIDFN EIAKKLIEKS KEIPKFYVLE ENKNKNNNIS DKIDKETRKI DATA SEQUENCE VSEYIKSKKL DKDKIKEVVE LRKEFLKKIK KXEEVDADRV LKEFKDLLNS DATA SEQUENCE Y 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.472 175.328 0.240 0.000 0.993 -2 H CA 0.000 56.141 56.048 0.155 0.000 1.023 -2 H CB 0.000 29.832 29.762 0.117 0.000 1.292 -1 H N 0.264 119.518 119.070 0.307 0.000 3.047 -1 H HA 0.349 4.905 4.556 -0.000 0.000 0.253 -1 H C 0.001 175.418 175.328 0.148 0.000 1.587 -1 H CA 0.217 56.341 56.048 0.126 0.000 1.652 -1 H CB 0.353 30.090 29.762 -0.042 0.000 1.618 -1 H HN 0.560 nan 8.280 nan 0.000 0.956 3 I N 6.079 126.727 120.570 0.130 0.000 2.321 3 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 3 I C -0.361 175.864 176.117 0.181 0.000 0.998 3 I CA -0.461 60.945 61.300 0.176 0.000 1.227 3 I CB 1.342 39.495 38.000 0.256 0.000 1.368 3 I HN 0.463 nan 8.210 nan 0.000 0.466 4 I N 7.365 128.046 120.570 0.184 0.000 2.330 4 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 4 I C -0.125 176.095 176.117 0.172 0.000 1.001 4 I CA -0.473 60.924 61.300 0.162 0.000 1.193 4 I CB 1.164 39.249 38.000 0.141 0.000 1.345 4 I HN 0.351 nan 8.210 nan 0.000 0.461 5 L N 5.124 126.442 121.223 0.158 0.000 2.399 5 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 5 L C 0.248 177.198 176.870 0.133 0.000 1.114 5 L CA -0.183 54.736 54.840 0.132 0.000 0.804 5 L CB 1.702 43.834 42.059 0.121 0.000 1.146 5 L HN 0.540 nan 8.230 nan 0.000 0.451 6 T N 0.734 115.370 114.554 0.138 0.000 3.097 6 T HA 0.714 5.064 4.350 -0.000 0.000 0.332 6 T C -0.845 173.966 174.700 0.186 0.000 1.269 6 T CA -0.062 62.132 62.100 0.157 0.000 1.076 6 T CB 1.552 70.519 68.868 0.165 0.000 1.209 6 T HN 1.014 nan 8.240 nan 0.000 0.474 7 G N 3.015 111.854 108.800 0.065 0.000 2.368 7 G HA2 0.395 4.355 3.960 -0.000 0.000 0.303 7 G HA3 0.395 4.355 3.960 -0.000 0.000 0.303 7 G C -1.536 173.284 174.900 -0.133 0.000 1.590 7 G CA -0.958 44.131 45.100 -0.018 0.000 0.938 7 G HN 0.891 nan 8.290 nan 0.000 0.675 8 L N 0.954 122.054 121.223 -0.204 0.000 2.467 8 L HA 0.301 4.641 4.340 -0.000 0.000 0.270 8 L C -1.775 175.072 176.870 -0.039 0.000 1.205 8 L CA -1.408 53.355 54.840 -0.128 0.000 0.828 8 L CB 0.430 42.440 42.059 -0.082 0.000 1.101 8 L HN 0.244 nan 8.230 nan 0.000 0.479 9 P HA -0.005 nan 4.420 nan 0.000 0.262 9 P C 0.669 177.968 177.300 -0.002 0.000 1.182 9 P CA 1.054 64.146 63.100 -0.013 0.000 0.761 9 P CB 0.543 32.225 31.700 -0.029 0.000 0.795 10 G N 1.945 110.750 108.800 0.008 0.000 2.157 10 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 10 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 10 G C 0.869 175.780 174.900 0.019 0.000 0.979 10 G CA 0.086 45.194 45.100 0.013 0.000 0.650 10 G HN 0.522 nan 8.290 nan 0.000 0.529 11 V N 0.158 120.083 119.914 0.019 0.000 2.871 11 V HA 0.447 4.567 4.120 -0.000 0.000 0.256 11 V C 2.028 178.142 176.094 0.033 0.000 1.082 11 V CA 2.914 65.224 62.300 0.017 0.000 1.105 11 V CB -0.042 31.782 31.823 0.001 0.000 0.713 11 V HN 2.181 nan 8.190 nan 0.000 0.473 12 G N -0.341 108.492 108.800 0.054 0.000 2.145 12 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.145 12 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.145 12 G C 0.625 175.609 174.900 0.139 0.000 1.017 12 G CA 0.364 45.523 45.100 0.098 0.000 0.682 12 G HN 0.436 nan 8.290 nan 0.000 0.504 13 K N 0.541 121.001 120.400 0.101 0.000 2.009 13 K HA -0.079 4.241 4.320 -0.000 0.000 0.210 13 K C 2.613 179.329 176.600 0.194 0.000 1.049 13 K CA 1.813 58.178 56.287 0.130 0.000 0.929 13 K CB -0.287 32.269 32.500 0.092 0.000 0.714 13 K HN 0.297 nan 8.250 nan 0.000 0.440 14 S N 0.437 116.221 115.700 0.139 0.000 2.382 14 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 14 S C 2.048 176.724 174.600 0.127 0.000 1.027 14 S CA 1.671 59.945 58.200 0.122 0.000 0.991 14 S CB -0.314 62.935 63.200 0.083 0.000 0.823 14 S HN 0.346 nan 8.310 nan 0.000 0.469 15 T N 1.291 115.928 114.554 0.139 0.000 2.821 15 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 15 T C 1.392 176.191 174.700 0.164 0.000 1.046 15 T CA 0.923 63.095 62.100 0.120 0.000 1.139 15 T CB -0.328 68.615 68.868 0.126 0.000 0.871 15 T HN 0.470 nan 8.240 nan 0.000 0.454 16 F N 1.699 121.719 119.950 0.118 0.000 2.186 16 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 16 F C 2.490 178.367 175.800 0.128 0.000 1.090 16 F CA 0.954 59.080 58.000 0.210 0.000 1.307 16 F CB -0.275 38.860 39.000 0.225 0.000 1.019 16 F HN 0.024 nan 8.300 nan 0.000 0.489 17 S N 0.801 116.697 115.700 0.326 0.000 2.353 17 S HA -0.235 4.235 4.470 -0.000 0.000 0.222 17 S C 1.910 176.502 174.600 -0.014 0.000 1.035 17 S CA 1.742 60.056 58.200 0.189 0.000 1.025 17 S CB -0.376 62.932 63.200 0.180 0.000 0.902 17 S HN 0.400 nan 8.310 nan 0.000 0.440 18 K N 1.094 121.465 120.400 -0.048 0.000 2.057 18 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 18 K C 1.848 178.295 176.600 -0.255 0.000 1.049 18 K CA 1.241 57.458 56.287 -0.117 0.000 0.931 18 K CB -0.305 32.144 32.500 -0.085 0.000 0.714 18 K HN 0.255 nan 8.250 nan 0.000 0.440 19 N N 1.301 119.745 118.700 -0.427 0.000 2.142 19 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 19 N C 1.841 176.846 175.510 -0.842 0.000 1.023 19 N CA 0.806 53.373 53.050 -0.805 0.000 0.852 19 N CB -0.289 37.327 38.487 -1.452 0.000 0.998 19 N HN 0.069 nan 8.380 nan 0.000 0.424 20 L N 1.269 122.078 121.223 -0.690 0.000 2.056 20 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 20 L C 2.105 178.853 176.870 -0.204 0.000 1.078 20 L CA 1.484 56.113 54.840 -0.351 0.000 0.749 20 L CB -0.915 41.022 42.059 -0.202 0.000 0.901 20 L HN 0.106 nan 8.230 nan 0.000 0.433 21 A N -0.621 122.098 122.820 -0.169 0.000 1.940 21 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 21 A C 2.364 179.851 177.584 -0.162 0.000 1.176 21 A CA 1.990 53.952 52.037 -0.125 0.000 0.631 21 A CB -0.524 18.425 19.000 -0.085 0.000 0.814 21 A HN 0.516 nan 8.150 nan 0.000 0.446 22 K N -0.496 119.784 120.400 -0.200 0.000 2.002 22 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 22 K C 1.849 178.349 176.600 -0.166 0.000 1.048 22 K CA 1.473 57.651 56.287 -0.181 0.000 0.930 22 K CB -0.299 32.078 32.500 -0.205 0.000 0.714 22 K HN 0.397 nan 8.250 nan 0.000 0.438 23 I N 1.531 121.990 120.570 -0.185 0.000 2.163 23 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 23 I C 2.299 178.343 176.117 -0.121 0.000 1.085 23 I CA 1.502 62.728 61.300 -0.122 0.000 1.347 23 I CB -1.122 36.835 38.000 -0.071 0.000 1.044 23 I HN 0.208 nan 8.210 nan 0.000 0.408 24 L N 0.034 121.165 121.223 -0.154 0.000 2.043 24 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 24 L C 2.710 179.447 176.870 -0.221 0.000 1.075 24 L CA 1.353 56.056 54.840 -0.229 0.000 0.752 24 L CB -0.686 41.183 42.059 -0.316 0.000 0.891 24 L HN 0.177 nan 8.230 nan 0.000 0.432 25 S N -0.511 115.081 115.700 -0.181 0.000 2.383 25 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 25 S C 1.938 176.468 174.600 -0.116 0.000 1.030 25 S CA 1.331 59.441 58.200 -0.149 0.000 1.002 25 S CB -0.061 63.062 63.200 -0.129 0.000 0.829 25 S HN 0.349 nan 8.310 nan 0.000 0.467 26 K N 1.055 121.393 120.400 -0.103 0.000 2.211 26 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 26 K C 0.814 177.373 176.600 -0.069 0.000 1.050 26 K CA 0.633 56.875 56.287 -0.075 0.000 0.945 26 K CB -0.068 32.394 32.500 -0.063 0.000 0.732 26 K HN 0.236 nan 8.250 nan 0.000 0.451 27 N N 1.905 120.552 118.700 -0.089 0.000 2.375 27 N HA 0.011 4.751 4.740 -0.000 0.000 0.220 27 N C -0.590 174.866 175.510 -0.089 0.000 1.170 27 N CA 0.173 53.176 53.050 -0.078 0.000 0.833 27 N CB 0.185 38.622 38.487 -0.084 0.000 1.069 27 N HN 0.174 nan 8.380 nan 0.000 0.479 28 N N 0.491 119.140 118.700 -0.085 0.000 2.747 28 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 28 N C -0.752 174.697 175.510 -0.102 0.000 1.107 28 N CA 0.746 53.753 53.050 -0.072 0.000 0.707 28 N CB -1.071 37.396 38.487 -0.034 0.000 1.054 28 N HN 0.420 nan 8.380 nan 0.000 0.555 29 I N 0.527 120.985 120.570 -0.187 0.000 2.441 29 I HA 0.195 4.365 4.170 -0.000 0.000 0.295 29 I C -0.001 175.981 176.117 -0.225 0.000 0.994 29 I CA -0.664 60.465 61.300 -0.286 0.000 1.144 29 I CB 1.609 39.206 38.000 -0.670 0.000 1.314 29 I HN -0.172 nan 8.210 nan 0.000 0.445 30 D N 6.110 126.441 120.400 -0.115 0.000 2.339 30 D HA 0.299 4.939 4.640 -0.000 0.000 0.241 30 D C -0.629 175.654 176.300 -0.029 0.000 1.183 30 D CA 0.219 54.194 54.000 -0.042 0.000 0.859 30 D CB 2.044 42.936 40.800 0.153 0.000 1.067 30 D HN 0.122 nan 8.370 nan 0.000 0.484 31 V N 3.714 123.562 119.914 -0.110 0.000 2.876 31 V HA 0.611 4.731 4.120 -0.000 0.000 0.312 31 V C -1.209 174.841 176.094 -0.073 0.000 1.085 31 V CA -0.787 61.502 62.300 -0.018 0.000 0.945 31 V CB 2.617 34.411 31.823 -0.048 0.000 1.017 31 V HN 0.471 nan 8.190 nan 0.000 0.428 32 I N 4.750 125.320 120.570 -0.001 0.000 2.785 32 I HA 0.678 4.848 4.170 -0.000 0.000 0.302 32 I C -1.271 174.870 176.117 0.040 0.000 1.069 32 I CA -0.824 60.456 61.300 -0.032 0.000 1.045 32 I CB 2.403 40.366 38.000 -0.062 0.000 1.236 32 I HN 0.503 nan 8.210 nan 0.000 0.429 33 V N 7.433 127.364 119.914 0.027 0.000 2.370 33 V HA 0.503 4.623 4.120 -0.000 0.000 0.283 33 V C -0.275 175.855 176.094 0.060 0.000 1.023 33 V CA -0.408 61.928 62.300 0.059 0.000 0.857 33 V CB 1.291 33.141 31.823 0.046 0.000 0.985 33 V HN 0.472 nan 8.190 nan 0.000 0.443 34 L N 4.010 125.283 121.223 0.082 0.000 2.388 34 L HA 1.000 5.340 4.340 -0.000 0.000 0.264 34 L C 0.224 177.152 176.870 0.097 0.000 0.998 34 L CA -0.378 54.510 54.840 0.081 0.000 0.817 34 L CB 2.538 44.647 42.059 0.084 0.000 1.338 34 L HN 0.790 nan 8.230 nan 0.000 0.414 35 G N -0.759 108.097 108.800 0.092 0.000 2.673 35 G HA2 0.352 4.312 3.960 -0.000 0.000 0.292 35 G HA3 0.352 4.312 3.960 -0.000 0.000 0.292 35 G C 0.318 175.278 174.900 0.099 0.000 1.450 35 G CA 0.214 45.378 45.100 0.106 0.000 0.837 35 G HN 0.619 nan 8.290 nan 0.000 0.505 36 S N -0.032 115.735 115.700 0.112 0.000 2.400 36 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 36 S C 1.404 176.068 174.600 0.107 0.000 1.025 36 S CA 2.066 60.328 58.200 0.102 0.000 0.993 36 S CB -0.181 63.087 63.200 0.113 0.000 0.808 36 S HN 0.493 nan 8.310 nan 0.000 0.478 37 D N 1.733 122.196 120.400 0.104 0.000 2.149 37 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 37 D C 1.951 178.306 176.300 0.090 0.000 0.990 37 D CA 0.848 54.910 54.000 0.104 0.000 0.839 37 D CB -0.446 40.406 40.800 0.087 0.000 0.948 37 D HN 0.361 nan 8.370 nan 0.000 0.460 38 L N 0.436 121.700 121.223 0.068 0.000 2.034 38 L HA -0.242 4.098 4.340 -0.000 0.000 0.217 38 L C 2.414 179.305 176.870 0.035 0.000 1.077 38 L CA 1.310 56.176 54.840 0.044 0.000 0.769 38 L CB -0.258 41.819 42.059 0.031 0.000 0.890 38 L HN 0.095 nan 8.230 nan 0.000 0.435 39 I N -1.593 119.003 120.570 0.044 0.000 2.585 39 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 39 I C 2.657 178.854 176.117 0.133 0.000 1.129 39 I CA 0.364 61.682 61.300 0.030 0.000 1.455 39 I CB -0.250 37.741 38.000 -0.015 0.000 1.111 39 I HN 0.203 nan 8.210 nan 0.000 0.433 40 R N 1.617 122.250 120.500 0.221 0.000 2.091 40 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 40 R C 1.648 178.150 176.300 0.337 0.000 1.136 40 R CA 1.687 58.006 56.100 0.365 0.000 0.959 40 R CB -0.024 30.467 30.300 0.317 0.000 0.856 40 R HN 0.392 nan 8.270 nan 0.000 0.437 41 E N -0.542 119.777 120.200 0.198 0.000 2.502 41 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 41 E C 1.253 177.916 176.600 0.105 0.000 1.062 41 E CA 0.266 56.762 56.400 0.160 0.000 0.867 41 E CB 0.499 30.265 29.700 0.109 0.000 0.888 41 E HN 0.251 nan 8.360 nan 0.000 0.510 42 S N 0.392 116.115 115.700 0.039 0.000 2.496 42 S HA 0.047 4.517 4.470 -0.000 0.000 0.224 42 S C 0.271 174.795 174.600 -0.126 0.000 0.996 42 S CA 0.307 58.457 58.200 -0.084 0.000 0.927 42 S CB 0.034 63.113 63.200 -0.201 0.000 0.774 42 S HN 0.102 nan 8.310 nan 0.000 0.524 43 F N 2.456 122.410 119.950 0.007 0.000 2.384 43 F HA 0.307 4.834 4.527 -0.000 0.000 0.338 43 F C -1.036 174.788 175.800 0.041 0.000 1.103 43 F CA -2.186 55.789 58.000 -0.042 0.000 1.157 43 F CB 0.553 39.490 39.000 -0.105 0.000 1.167 43 F HN -0.067 nan 8.300 nan 0.000 0.529 44 P HA -0.029 nan 4.420 nan 0.000 0.229 44 P C -0.263 177.154 177.300 0.194 0.000 1.160 44 P CA 1.012 64.213 63.100 0.170 0.000 0.777 44 P CB 0.306 32.080 31.700 0.124 0.000 0.814 45 V N -5.054 115.014 119.914 0.257 0.000 3.159 45 V HA 0.647 4.767 4.120 -0.000 0.000 0.308 45 V C -1.725 174.577 176.094 0.347 0.000 1.190 45 V CA -1.521 60.932 62.300 0.256 0.000 1.037 45 V CB 2.302 34.238 31.823 0.189 0.000 1.060 45 V HN 0.042 nan 8.190 nan 0.000 0.437 46 W N 1.899 123.265 121.300 0.110 0.000 2.496 46 W HA 0.796 5.456 4.660 0.000 0.000 0.327 46 W C -0.368 176.097 176.519 -0.090 0.000 1.086 46 W CA -0.342 57.044 57.345 0.069 0.000 1.222 46 W CB 1.559 31.046 29.460 0.045 0.000 1.304 46 W HN 0.724 nan 8.180 nan 0.000 0.547 47 K N 4.272 123.933 120.400 -1.232 0.000 2.535 47 K HA 0.015 4.335 4.320 -0.000 0.000 0.251 47 K C 0.389 175.841 176.600 -1.913 0.000 0.942 47 K CA -0.707 54.713 56.287 -1.445 0.000 0.798 47 K CB 2.410 34.087 32.500 -1.372 0.000 1.267 47 K HN 0.680 nan 8.250 nan 0.000 0.434 48 E N 2.696 121.907 120.200 -1.649 0.000 2.171 48 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 48 E C 1.180 177.412 176.600 -0.613 0.000 0.997 48 E CA 1.727 57.530 56.400 -0.995 0.000 0.810 48 E CB 0.232 29.698 29.700 -0.390 0.000 0.738 48 E HN 0.490 nan 8.360 nan 0.000 0.467 49 K N -0.748 119.265 120.400 -0.644 0.000 2.504 49 K HA -0.137 4.183 4.320 -0.000 0.000 0.195 49 K C 0.900 177.312 176.600 -0.313 0.000 1.036 49 K CA 0.911 56.949 56.287 -0.415 0.000 0.984 49 K CB -0.064 32.216 32.500 -0.366 0.000 0.788 49 K HN 0.166 nan 8.250 nan 0.000 0.488 50 Y N 1.815 121.863 120.300 -0.421 0.000 2.523 50 Y HA 0.132 4.682 4.550 -0.000 0.000 0.279 50 Y C 1.853 177.705 175.900 -0.080 0.000 1.139 50 Y CA -0.247 57.649 58.100 -0.340 0.000 1.296 50 Y CB -0.013 37.957 38.460 -0.816 0.000 1.045 50 Y HN 0.106 nan 8.280 nan 0.000 0.538 51 E N 0.623 120.818 120.200 -0.008 0.000 2.153 51 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 51 E C 1.928 178.579 176.600 0.084 0.000 0.988 51 E CA 0.967 57.415 56.400 0.079 0.000 0.811 51 E CB -0.033 29.710 29.700 0.072 0.000 0.746 51 E HN 0.637 nan 8.360 nan 0.000 0.466 52 E N -0.037 120.207 120.200 0.074 0.000 2.051 52 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 52 E C 1.989 178.652 176.600 0.105 0.000 0.991 52 E CA 0.722 57.159 56.400 0.062 0.000 0.799 52 E CB -0.188 29.547 29.700 0.059 0.000 0.748 52 E HN 0.147 nan 8.360 nan 0.000 0.449 53 F N 1.466 121.443 119.950 0.045 0.000 2.095 53 F HA -0.201 4.326 4.527 0.000 0.000 0.298 53 F C 1.992 177.838 175.800 0.077 0.000 1.104 53 F CA 1.538 59.583 58.000 0.075 0.000 1.232 53 F CB -0.333 38.754 39.000 0.144 0.000 0.987 53 F HN 0.020 nan 8.300 nan 0.000 0.475 54 I N 0.418 121.053 120.570 0.108 0.000 2.151 54 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 54 I C 2.645 178.681 176.117 -0.135 0.000 1.080 54 I CA 1.978 63.277 61.300 -0.001 0.000 1.339 54 I CB -0.596 37.518 38.000 0.189 0.000 1.039 54 I HN 0.147 nan 8.210 nan 0.000 0.409 55 K N 1.254 121.574 120.400 -0.132 0.000 2.057 55 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 55 K C 2.241 178.590 176.600 -0.418 0.000 1.050 55 K CA 1.552 57.649 56.287 -0.317 0.000 0.935 55 K CB -0.043 32.268 32.500 -0.316 0.000 0.715 55 K HN 0.143 nan 8.250 nan 0.000 0.439 56 K N 0.183 120.426 120.400 -0.261 0.000 2.026 56 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 56 K C 2.076 178.569 176.600 -0.178 0.000 1.048 56 K CA 1.822 58.003 56.287 -0.177 0.000 0.929 56 K CB -0.041 32.410 32.500 -0.081 0.000 0.713 56 K HN 0.041 nan 8.250 nan 0.000 0.439 57 S N 0.077 115.573 115.700 -0.340 0.000 2.356 57 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 57 S C 1.916 176.425 174.600 -0.151 0.000 1.032 57 S CA 1.831 59.821 58.200 -0.351 0.000 1.005 57 S CB -0.392 62.368 63.200 -0.733 0.000 0.867 57 S HN 0.444 nan 8.310 nan 0.000 0.449 58 T N 1.162 115.645 114.554 -0.118 0.000 2.746 58 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 58 T C 1.497 176.308 174.700 0.184 0.000 1.039 58 T CA 1.173 63.289 62.100 0.027 0.000 1.142 58 T CB -0.376 68.525 68.868 0.054 0.000 0.866 58 T HN 0.333 nan 8.240 nan 0.000 0.444 59 Y N 1.350 121.638 120.300 -0.021 0.000 2.242 59 Y HA 0.078 4.628 4.550 -0.000 0.000 0.291 59 Y C 2.575 178.477 175.900 0.003 0.000 1.137 59 Y CA 0.186 58.285 58.100 -0.002 0.000 1.181 59 Y CB -0.682 37.775 38.460 -0.006 0.000 0.989 59 Y HN 0.110 nan 8.280 nan 0.000 0.527 60 R N 0.185 120.775 120.500 0.149 0.000 2.081 60 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 60 R C 2.122 178.469 176.300 0.078 0.000 1.131 60 R CA 1.208 57.363 56.100 0.091 0.000 0.960 60 R CB -0.437 29.889 30.300 0.044 0.000 0.856 60 R HN 0.292 nan 8.270 nan 0.000 0.436 61 L N 0.369 121.630 121.223 0.064 0.000 1.994 61 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 61 L C 2.420 179.336 176.870 0.076 0.000 1.071 61 L CA 1.474 56.349 54.840 0.059 0.000 0.745 61 L CB -0.385 41.701 42.059 0.046 0.000 0.892 61 L HN 0.248 nan 8.230 nan 0.000 0.431 62 I N -0.474 120.151 120.570 0.091 0.000 2.163 62 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 62 I C 2.440 178.604 176.117 0.079 0.000 1.085 62 I CA 1.549 62.898 61.300 0.081 0.000 1.347 62 I CB -0.550 37.488 38.000 0.064 0.000 1.044 62 I HN 0.423 nan 8.210 nan 0.000 0.408 63 D N 0.947 121.405 120.400 0.097 0.000 2.087 63 D HA -0.225 4.415 4.640 -0.000 0.000 0.192 63 D C 2.293 178.671 176.300 0.129 0.000 0.993 63 D CA 2.320 56.421 54.000 0.169 0.000 0.828 63 D CB 0.040 40.938 40.800 0.164 0.000 0.968 63 D HN 0.380 nan 8.370 nan 0.000 0.448 64 S N 0.268 116.010 115.700 0.069 0.000 2.402 64 S HA -0.016 4.454 4.470 -0.000 0.000 0.229 64 S C 2.234 176.800 174.600 -0.057 0.000 1.021 64 S CA 1.395 59.595 58.200 -0.000 0.000 0.974 64 S CB -0.310 62.902 63.200 0.020 0.000 0.800 64 S HN 0.339 nan 8.310 nan 0.000 0.484 65 A N 1.181 124.003 122.820 0.003 0.000 1.968 65 A HA 0.246 4.566 4.320 -0.000 0.000 0.217 65 A C 2.119 179.645 177.584 -0.097 0.000 1.169 65 A CA 1.088 53.143 52.037 0.030 0.000 0.638 65 A CB -0.724 18.364 19.000 0.146 0.000 0.812 65 A HN 0.510 nan 8.150 nan 0.000 0.446 66 L N -0.143 121.024 121.223 -0.093 0.000 2.275 66 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 66 L C 2.009 178.674 176.870 -0.341 0.000 1.119 66 L CA 1.639 56.386 54.840 -0.156 0.000 0.790 66 L CB -0.398 41.688 42.059 0.045 0.000 0.919 66 L HN 0.324 nan 8.230 nan 0.000 0.443 67 K N -0.700 119.451 120.400 -0.414 0.000 2.209 67 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 67 K C 1.140 177.519 176.600 -0.369 0.000 1.048 67 K CA 1.365 57.391 56.287 -0.435 0.000 0.940 67 K CB -0.037 32.194 32.500 -0.448 0.000 0.729 67 K HN 0.473 nan 8.250 nan 0.000 0.451 68 N N -1.268 117.067 118.700 -0.608 0.000 2.297 68 N HA 0.057 4.797 4.740 -0.000 0.000 0.208 68 N C -0.450 174.501 175.510 -0.932 0.000 1.176 68 N CA 0.291 52.857 53.050 -0.807 0.000 0.882 68 N CB 0.810 38.613 38.487 -1.140 0.000 1.134 68 N HN 0.013 nan 8.380 nan 0.000 0.489 69 Y N -0.808 119.263 120.300 -0.382 0.000 2.609 69 Y HA 0.418 4.968 4.550 -0.000 0.000 0.342 69 Y C -0.566 175.242 175.900 -0.153 0.000 1.058 69 Y CA -1.462 56.518 58.100 -0.200 0.000 1.055 69 Y CB 0.255 38.677 38.460 -0.064 0.000 1.292 69 Y HN -0.155 nan 8.280 nan 0.000 0.476 70 W N 1.147 122.447 121.300 -0.000 0.000 2.181 70 W HA 0.504 5.164 4.660 -0.000 0.000 0.335 70 W C -0.665 175.884 176.519 0.049 0.000 1.310 70 W CA -0.474 56.892 57.345 0.035 0.000 1.226 70 W CB 0.479 29.982 29.460 0.072 0.000 1.155 70 W HN 0.078 nan 8.180 nan 0.000 0.565 71 V N 6.099 126.172 119.914 0.265 0.000 2.444 71 V HA 0.383 4.503 4.120 -0.000 0.000 0.294 71 V C -0.103 176.110 176.094 0.198 0.000 1.022 71 V CA -1.078 61.335 62.300 0.188 0.000 0.850 71 V CB 1.229 33.125 31.823 0.122 0.000 0.992 71 V HN 0.246 nan 8.190 nan 0.000 0.426 72 I N 5.224 125.906 120.570 0.188 0.000 2.339 72 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 72 I C -0.346 175.866 176.117 0.160 0.000 0.994 72 I CA -0.738 60.681 61.300 0.198 0.000 1.191 72 I CB 1.862 39.989 38.000 0.210 0.000 1.343 72 I HN 0.256 nan 8.210 nan 0.000 0.458 73 V N 5.161 125.167 119.914 0.154 0.000 2.353 73 V HA 0.078 4.198 4.120 -0.000 0.000 0.264 73 V C -0.030 176.151 176.094 0.144 0.000 1.049 73 V CA -0.300 62.081 62.300 0.135 0.000 0.896 73 V CB 1.063 32.956 31.823 0.116 0.000 1.025 73 V HN 0.671 nan 8.190 nan 0.000 0.475 74 D N 4.151 124.633 120.400 0.137 0.000 2.500 74 D HA 0.311 4.951 4.640 -0.000 0.000 0.219 74 D C -0.616 175.756 176.300 0.120 0.000 1.137 74 D CA -0.021 54.059 54.000 0.134 0.000 0.946 74 D CB 0.253 41.132 40.800 0.130 0.000 1.022 74 D HN 0.465 nan 8.370 nan 0.000 0.518 75 D N 1.222 121.695 120.400 0.122 0.000 2.753 75 D HA 0.149 4.789 4.640 -0.000 0.000 0.224 75 D C 0.964 177.330 176.300 0.111 0.000 1.213 75 D CA -0.492 53.579 54.000 0.119 0.000 0.833 75 D CB 2.288 43.174 40.800 0.144 0.000 1.607 75 D HN 0.107 nan 8.370 nan 0.000 0.463 76 T N 0.599 115.210 114.554 0.096 0.000 2.653 76 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 76 T C 0.611 175.383 174.700 0.121 0.000 1.035 76 T CA 0.976 63.124 62.100 0.081 0.000 1.154 76 T CB -0.229 68.680 68.868 0.068 0.000 0.862 76 T HN 0.475 nan 8.240 nan 0.000 0.441 77 N N -0.037 118.761 118.700 0.163 0.000 2.725 77 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 77 N C 0.305 175.949 175.510 0.223 0.000 1.031 77 N CA 0.498 53.667 53.050 0.197 0.000 0.720 77 N CB -1.416 37.173 38.487 0.170 0.000 0.930 77 N HN 0.549 nan 8.380 nan 0.000 0.543 78 Y N -0.143 120.187 120.300 0.050 0.000 2.193 78 Y HA -0.206 4.344 4.550 -0.000 0.000 0.285 78 Y C 0.406 176.282 175.900 -0.039 0.000 1.166 78 Y CA 1.832 59.914 58.100 -0.030 0.000 1.181 78 Y CB 0.115 38.381 38.460 -0.323 0.000 0.976 78 Y HN 0.277 nan 8.280 nan 0.000 0.520 79 Y N 0.178 120.650 120.300 0.287 0.000 2.409 79 Y HA 0.184 4.734 4.550 0.000 0.000 0.339 79 Y C 1.278 177.259 175.900 0.134 0.000 1.033 79 Y CA -0.974 57.225 58.100 0.165 0.000 1.094 79 Y CB 0.689 39.277 38.460 0.215 0.000 1.210 79 Y HN 0.117 nan 8.280 nan 0.000 0.456 80 N N -0.129 118.733 118.700 0.270 0.000 2.137 80 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 80 N C 0.663 176.364 175.510 0.320 0.000 1.017 80 N CA 1.278 54.483 53.050 0.258 0.000 0.859 80 N CB -0.508 38.114 38.487 0.225 0.000 1.002 80 N HN 0.530 nan 8.380 nan 0.000 0.428 84 R N 1.798 122.297 120.500 -0.002 0.000 2.066 84 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 84 R C 0.877 176.988 176.300 -0.315 0.000 1.131 84 R CA 2.208 58.098 56.100 -0.350 0.000 0.955 84 R CB -0.037 30.039 30.300 -0.373 0.000 0.851 84 R HN 0.037 nan 8.270 nan 0.000 0.432 85 D N 0.738 121.035 120.400 -0.172 0.000 2.123 85 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 85 D C 1.962 178.055 176.300 -0.345 0.000 0.992 85 D CA 1.176 55.056 54.000 -0.200 0.000 0.833 85 D CB -0.155 40.625 40.800 -0.033 0.000 0.954 85 D HN 0.294 nan 8.370 nan 0.000 0.455 86 L N 0.287 121.322 121.223 -0.314 0.000 2.141 86 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 86 L C 2.439 179.120 176.870 -0.315 0.000 1.094 86 L CA 0.537 55.177 54.840 -0.332 0.000 0.763 86 L CB -0.198 41.745 42.059 -0.192 0.000 0.908 86 L HN 0.030 nan 8.230 nan 0.000 0.437 87 I N -0.196 120.147 120.570 -0.378 0.000 2.353 87 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 87 I C 2.043 177.898 176.117 -0.437 0.000 1.119 87 I CA 0.784 61.788 61.300 -0.492 0.000 1.417 87 I CB -0.369 37.218 38.000 -0.690 0.000 1.078 87 I HN 0.336 nan 8.210 nan 0.000 0.421 88 N N 1.176 119.623 118.700 -0.421 0.000 2.205 88 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 88 N C 1.872 177.147 175.510 -0.392 0.000 1.015 88 N CA 1.317 54.123 53.050 -0.406 0.000 0.862 88 N CB -0.204 38.088 38.487 -0.326 0.000 0.986 88 N HN 0.397 nan 8.380 nan 0.000 0.429 89 I N 0.955 121.322 120.570 -0.338 0.000 2.202 89 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 89 I C 2.239 178.205 176.117 -0.251 0.000 1.091 89 I CA 0.907 62.037 61.300 -0.283 0.000 1.368 89 I CB -0.311 37.569 38.000 -0.199 0.000 1.058 89 I HN 0.055 nan 8.210 nan 0.000 0.410 90 A N 0.528 123.224 122.820 -0.208 0.000 2.019 90 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 90 A C 2.364 179.719 177.584 -0.383 0.000 1.164 90 A CA 1.679 53.654 52.037 -0.104 0.000 0.644 90 A CB -0.445 18.593 19.000 0.064 0.000 0.805 90 A HN 0.386 nan 8.150 nan 0.000 0.449 91 K N 0.153 120.049 120.400 -0.839 0.000 2.167 91 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 91 K C 2.056 178.277 176.600 -0.632 0.000 1.052 91 K CA 1.317 56.718 56.287 -1.477 0.000 0.956 91 K CB -0.171 31.445 32.500 -1.473 0.000 0.735 91 K HN 0.416 nan 8.250 nan 0.000 0.451 92 K N -0.280 119.831 120.400 -0.482 0.000 2.152 92 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 92 K C 0.462 176.816 176.600 -0.410 0.000 1.048 92 K CA 1.409 57.424 56.287 -0.453 0.000 0.933 92 K CB 0.015 32.087 32.500 -0.714 0.000 0.721 92 K HN 0.205 nan 8.250 nan 0.000 0.447 93 Y N 0.042 120.325 120.300 -0.029 0.000 2.584 93 Y HA 0.214 4.764 4.550 -0.000 0.000 0.254 93 Y C -0.134 175.815 175.900 0.081 0.000 1.177 93 Y CA -0.786 57.339 58.100 0.042 0.000 1.216 93 Y CB -0.202 38.292 38.460 0.057 0.000 1.172 93 Y HN 0.148 nan 8.280 nan 0.000 0.529 94 N N 1.486 120.282 118.700 0.160 0.000 2.705 94 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 94 N C -1.167 174.500 175.510 0.262 0.000 1.008 94 N CA 0.483 53.671 53.050 0.231 0.000 0.742 94 N CB -0.410 38.259 38.487 0.304 0.000 0.906 94 N HN 0.021 nan 8.380 nan 0.000 0.541 95 K N 0.667 121.218 120.400 0.252 0.000 2.203 95 K HA 0.350 4.670 4.320 -0.000 0.000 0.251 95 K C 0.358 177.108 176.600 0.248 0.000 0.944 95 K CA -0.787 55.607 56.287 0.178 0.000 0.829 95 K CB 0.780 33.364 32.500 0.141 0.000 1.125 95 K HN 0.199 nan 8.250 nan 0.000 0.430 96 N N 1.283 120.003 118.700 0.034 0.000 2.371 96 N HA 0.086 4.826 4.740 -0.000 0.000 0.243 96 N C -0.506 175.016 175.510 0.018 0.000 1.287 96 N CA 0.447 53.457 53.050 -0.067 0.000 0.911 96 N CB 0.346 38.688 38.487 -0.242 0.000 1.142 96 N HN 0.471 nan 8.380 nan 0.000 0.451 97 Y N -2.594 117.638 120.300 -0.114 0.000 2.581 97 Y HA 0.681 5.231 4.550 0.000 0.000 0.337 97 Y C -1.778 174.053 175.900 -0.114 0.000 1.108 97 Y CA -1.386 56.667 58.100 -0.078 0.000 1.033 97 Y CB 0.789 39.274 38.460 0.041 0.000 1.318 97 Y HN 0.490 nan 8.280 nan 0.000 0.459 98 A N 3.932 126.816 122.820 0.106 0.000 2.408 98 A HA 0.709 5.029 4.320 -0.000 0.000 0.295 98 A C -1.575 176.163 177.584 0.257 0.000 1.040 98 A CA -0.712 51.348 52.037 0.038 0.000 0.707 98 A CB 0.746 19.549 19.000 -0.329 0.000 1.235 98 A HN 0.781 nan 8.150 nan 0.000 0.418 99 I N 3.171 123.941 120.570 0.333 0.000 2.352 99 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 99 I C -0.493 175.793 176.117 0.281 0.000 1.036 99 I CA -0.001 61.473 61.300 0.290 0.000 1.336 99 I CB 0.917 39.085 38.000 0.279 0.000 1.407 99 I HN 0.483 nan 8.210 nan 0.000 0.497 100 I N 7.106 127.819 120.570 0.238 0.000 2.362 100 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 100 I C -0.876 175.345 176.117 0.173 0.000 0.994 100 I CA -0.782 60.638 61.300 0.200 0.000 1.158 100 I CB 1.348 39.439 38.000 0.150 0.000 1.315 100 I HN 0.438 nan 8.210 nan 0.000 0.451 101 Y N 8.078 128.385 120.300 0.011 0.000 2.353 101 Y HA 0.544 5.094 4.550 0.000 0.000 0.340 101 Y C -1.148 174.715 175.900 -0.062 0.000 0.972 101 Y CA -1.357 56.745 58.100 0.003 0.000 1.157 101 Y CB 0.748 39.234 38.460 0.043 0.000 1.157 101 Y HN 0.340 nan 8.280 nan 0.000 0.495 102 L N 7.973 129.158 121.223 -0.065 0.000 2.282 102 L HA 0.532 4.872 4.340 -0.000 0.000 0.288 102 L C -0.453 176.244 176.870 -0.289 0.000 1.033 102 L CA -0.762 53.923 54.840 -0.259 0.000 0.807 102 L CB 1.273 43.205 42.059 -0.211 0.000 1.209 102 L HN 0.618 nan 8.230 nan 0.000 0.423 103 K N 2.510 122.697 120.400 -0.355 0.000 2.444 103 K HA 1.004 5.324 4.320 -0.000 0.000 0.252 103 K C -1.408 175.137 176.600 -0.092 0.000 0.993 103 K CA -0.934 55.220 56.287 -0.221 0.000 0.847 103 K CB 2.878 35.172 32.500 -0.343 0.000 1.340 103 K HN 0.555 nan 8.250 nan 0.000 0.446 104 A N 0.471 123.296 122.820 0.007 0.000 2.605 104 A HA 0.493 4.813 4.320 -0.000 0.000 0.294 104 A C -0.875 176.760 177.584 0.086 0.000 1.062 104 A CA -0.719 51.333 52.037 0.024 0.000 0.682 104 A CB 1.175 20.181 19.000 0.010 0.000 1.278 104 A HN 0.895 nan 8.150 nan 0.000 0.410 105 S N 0.445 116.167 115.700 0.036 0.000 2.573 105 S HA 0.264 4.734 4.470 -0.000 0.000 0.277 105 S C 1.086 175.590 174.600 -0.159 0.000 1.346 105 S CA 0.197 58.394 58.200 -0.005 0.000 1.034 105 S CB 0.510 63.693 63.200 -0.027 0.000 0.879 105 S HN 1.767 nan 8.310 nan 0.000 0.528 106 L N 1.348 122.277 121.223 -0.489 0.000 2.189 106 L HA -0.098 4.242 4.340 -0.000 0.000 0.214 106 L C 1.842 178.540 176.870 -0.287 0.000 1.097 106 L CA 2.199 56.639 54.840 -0.666 0.000 0.764 106 L CB -1.179 40.312 42.059 -0.946 0.000 0.900 106 L HN 0.972 nan 8.230 nan 0.000 0.436 107 D N -1.186 119.097 120.400 -0.195 0.000 2.108 107 D HA -0.226 4.414 4.640 -0.000 0.000 0.190 107 D C 2.100 178.351 176.300 -0.082 0.000 0.995 107 D CA 2.136 56.070 54.000 -0.110 0.000 0.834 107 D CB -0.053 40.703 40.800 -0.075 0.000 0.967 107 D HN 0.201 nan 8.370 nan 0.000 0.446 108 V N 0.400 120.274 119.914 -0.067 0.000 2.427 108 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 108 V C 2.497 178.567 176.094 -0.040 0.000 1.051 108 V CA 1.075 63.351 62.300 -0.040 0.000 1.048 108 V CB -0.479 31.331 31.823 -0.023 0.000 0.666 108 V HN 0.325 nan 8.190 nan 0.000 0.456 109 L N -0.648 120.541 121.223 -0.057 0.000 2.083 109 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 109 L C 2.444 179.286 176.870 -0.046 0.000 1.083 109 L CA 1.259 56.073 54.840 -0.043 0.000 0.752 109 L CB -0.510 41.523 42.059 -0.043 0.000 0.899 109 L HN 0.273 nan 8.230 nan 0.000 0.433 110 I N -0.438 120.092 120.570 -0.067 0.000 2.286 110 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 110 I C 2.675 178.770 176.117 -0.037 0.000 1.104 110 I CA 1.211 62.479 61.300 -0.054 0.000 1.397 110 I CB -1.055 36.906 38.000 -0.065 0.000 1.072 110 I HN 0.305 nan 8.210 nan 0.000 0.417 111 R N 1.081 121.559 120.500 -0.036 0.000 2.080 111 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 111 R C 2.489 178.778 176.300 -0.017 0.000 1.137 111 R CA 1.646 57.732 56.100 -0.024 0.000 0.943 111 R CB -0.094 30.192 30.300 -0.023 0.000 0.846 111 R HN 0.273 nan 8.270 nan 0.000 0.431 112 R N -0.128 120.363 120.500 -0.015 0.000 2.120 112 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 112 R C 2.093 178.388 176.300 -0.008 0.000 1.123 112 R CA 1.579 57.674 56.100 -0.007 0.000 0.975 112 R CB -0.429 29.870 30.300 -0.002 0.000 0.866 112 R HN 0.286 nan 8.270 nan 0.000 0.446 113 N N 1.014 119.705 118.700 -0.015 0.000 2.188 113 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 113 N C 1.552 177.052 175.510 -0.016 0.000 1.018 113 N CA 1.067 54.107 53.050 -0.017 0.000 0.858 113 N CB 0.016 38.489 38.487 -0.023 0.000 0.989 113 N HN 0.150 nan 8.380 nan 0.000 0.426 114 I N 0.594 121.155 120.570 -0.016 0.000 2.202 114 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 114 I C 1.597 177.709 176.117 -0.009 0.000 1.091 114 I CA 1.088 62.380 61.300 -0.013 0.000 1.368 114 I CB -0.296 37.695 38.000 -0.014 0.000 1.058 114 I HN 0.238 nan 8.210 nan 0.000 0.410 115 E N 0.571 120.767 120.200 -0.007 0.000 2.463 115 E HA -0.179 4.171 4.350 -0.000 0.000 0.201 115 E C 1.649 178.248 176.600 -0.001 0.000 1.045 115 E CA 0.555 56.953 56.400 -0.003 0.000 0.872 115 E CB -0.059 29.640 29.700 -0.001 0.000 0.797 115 E HN 0.450 nan 8.360 nan 0.000 0.538 116 R N -0.654 119.844 120.500 -0.003 0.000 2.393 116 R HA 0.112 4.452 4.340 -0.000 0.000 0.244 116 R C 0.887 177.185 176.300 -0.003 0.000 0.920 116 R CA 0.435 56.535 56.100 -0.001 0.000 1.076 116 R CB 0.867 31.166 30.300 -0.002 0.000 1.119 116 R HN 0.209 nan 8.270 nan 0.000 0.524 117 G N 1.720 110.517 108.800 -0.004 0.000 2.141 117 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.242 117 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.242 117 G C -0.077 174.817 174.900 -0.010 0.000 0.982 117 G CA 0.109 45.206 45.100 -0.005 0.000 0.662 117 G HN 0.487 nan 8.290 nan 0.000 0.527 118 E N -1.067 119.125 120.200 -0.014 0.000 2.360 118 E HA -0.278 4.072 4.350 -0.000 0.000 0.238 118 E C 1.536 178.120 176.600 -0.026 0.000 1.186 118 E CA 1.027 57.415 56.400 -0.020 0.000 0.719 118 E CB -0.869 28.820 29.700 -0.019 0.000 1.236 118 E HN 0.762 nan 8.360 nan 0.000 0.386 119 K N 0.010 120.394 120.400 -0.027 0.000 2.103 119 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 119 K C 1.064 177.629 176.600 -0.058 0.000 1.048 119 K CA 1.021 57.286 56.287 -0.035 0.000 0.930 119 K CB 0.045 32.526 32.500 -0.031 0.000 0.716 119 K HN 0.326 nan 8.250 nan 0.000 0.444 120 I N 3.687 124.222 120.570 -0.060 0.000 2.304 120 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 120 I C -2.192 173.892 176.117 -0.056 0.000 1.018 120 I CA -2.698 58.556 61.300 -0.076 0.000 1.260 120 I CB 1.056 39.011 38.000 -0.075 0.000 1.390 120 I HN -0.088 nan 8.210 nan 0.000 0.475 121 P HA -0.023 nan 4.420 nan 0.000 0.264 121 P C -0.051 177.228 177.300 -0.035 0.000 1.183 121 P CA 0.064 63.139 63.100 -0.040 0.000 0.763 121 P CB 0.630 32.307 31.700 -0.039 0.000 0.807 122 N N 2.338 121.022 118.700 -0.027 0.000 2.272 122 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 122 N C 1.370 176.869 175.510 -0.019 0.000 1.014 122 N CA 1.210 54.245 53.050 -0.025 0.000 0.870 122 N CB -0.130 38.343 38.487 -0.024 0.000 0.975 122 N HN 0.494 nan 8.380 nan 0.000 0.433 123 E N 0.816 121.006 120.200 -0.016 0.000 2.051 123 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 123 E C 2.235 178.831 176.600 -0.005 0.000 0.991 123 E CA 0.490 56.885 56.400 -0.008 0.000 0.799 123 E CB -0.482 29.212 29.700 -0.008 0.000 0.748 123 E HN 0.134 nan 8.360 nan 0.000 0.449 124 V N 1.869 121.771 119.914 -0.021 0.000 2.343 124 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 124 V C 2.415 178.499 176.094 -0.018 0.000 1.051 124 V CA 1.148 63.429 62.300 -0.031 0.000 1.036 124 V CB -0.383 31.403 31.823 -0.062 0.000 0.654 124 V HN 0.207 nan 8.190 nan 0.000 0.451 125 I N 0.133 120.694 120.570 -0.016 0.000 2.163 125 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 125 I C 2.469 178.621 176.117 0.058 0.000 1.085 125 I CA 1.833 63.137 61.300 0.007 0.000 1.347 125 I CB -1.133 36.861 38.000 -0.010 0.000 1.044 125 I HN 0.401 nan 8.210 nan 0.000 0.408 126 K N 0.475 120.897 120.400 0.038 0.000 2.032 126 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 126 K C 1.407 178.088 176.600 0.134 0.000 1.048 126 K CA 0.950 57.277 56.287 0.066 0.000 0.927 126 K CB -0.188 32.329 32.500 0.027 0.000 0.712 126 K HN 0.255 nan 8.250 nan 0.000 0.441 130 E N 1.350 121.723 120.200 0.289 0.000 2.047 130 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 130 E C 1.203 177.875 176.600 0.121 0.000 0.987 130 E CA 1.610 58.129 56.400 0.197 0.000 0.799 130 E CB 0.045 29.856 29.700 0.184 0.000 0.752 130 E HN 0.513 nan 8.360 nan 0.000 0.449 131 K N -0.192 120.315 120.400 0.178 0.000 2.418 131 K HA -0.001 4.319 4.320 -0.000 0.000 0.195 131 K C 0.337 177.018 176.600 0.135 0.000 1.035 131 K CA -0.296 56.096 56.287 0.175 0.000 1.003 131 K CB -0.038 32.611 32.500 0.248 0.000 0.793 131 K HN 0.055 nan 8.250 nan 0.000 0.494 132 F N 3.045 122.948 119.950 -0.079 0.000 2.602 132 F HA -0.070 4.457 4.527 -0.000 0.000 0.385 132 F C 0.018 175.609 175.800 -0.348 0.000 1.063 132 F CA -0.207 57.549 58.000 -0.407 0.000 1.233 132 F CB 0.271 39.037 39.000 -0.390 0.000 1.067 132 F HN -0.035 nan 8.300 nan 0.000 0.564 133 D N 6.517 126.290 120.400 -1.046 0.000 2.329 133 D HA 0.108 4.748 4.640 -0.000 0.000 0.232 133 D C -0.155 175.350 176.300 -1.324 0.000 1.088 133 D CA -0.238 53.244 54.000 -0.862 0.000 0.835 133 D CB 0.844 41.343 40.800 -0.501 0.000 1.078 133 D HN 0.567 nan 8.370 nan 0.000 0.495 134 E N 2.978 122.619 120.200 -0.931 0.000 2.442 134 E HA 0.040 4.390 4.350 -0.000 0.000 0.262 134 E C -1.932 174.255 176.600 -0.689 0.000 1.004 134 E CA -0.960 54.943 56.400 -0.830 0.000 0.928 134 E CB 0.311 29.792 29.700 -0.365 0.000 0.937 134 E HN 0.240 nan 8.360 nan 0.000 0.446 135 P HA -0.011 nan 4.420 nan 0.000 0.271 135 P C 0.566 177.692 177.300 -0.290 0.000 1.218 135 P CA 0.290 63.142 63.100 -0.412 0.000 0.780 135 P CB 0.866 32.374 31.700 -0.321 0.000 0.901 136 G N 2.150 110.791 108.800 -0.265 0.000 2.176 136 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 136 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 136 G C 1.031 175.790 174.900 -0.235 0.000 0.979 136 G CA -0.008 44.955 45.100 -0.228 0.000 0.641 136 G HN 0.478 nan 8.290 nan 0.000 0.530 137 K N 0.156 120.397 120.400 -0.265 0.000 2.366 137 K HA 0.165 4.485 4.320 -0.000 0.000 0.198 137 K C 2.009 178.435 176.600 -0.290 0.000 1.044 137 K CA 1.400 57.539 56.287 -0.246 0.000 0.973 137 K CB 0.164 32.517 32.500 -0.244 0.000 0.767 137 K HN 0.615 nan 8.250 nan 0.000 0.475 138 K N -1.106 119.058 120.400 -0.394 0.000 2.443 138 K HA 0.086 4.406 4.320 -0.000 0.000 0.200 138 K C -0.533 175.601 176.600 -0.777 0.000 1.278 138 K CA 0.077 56.002 56.287 -0.603 0.000 0.925 138 K CB 0.724 32.758 32.500 -0.777 0.000 1.225 138 K HN -0.134 nan 8.250 nan 0.000 0.514 139 Y N 0.995 121.037 120.300 -0.431 0.000 2.409 139 Y HA 0.344 4.894 4.550 -0.000 0.000 0.343 139 Y C 0.786 176.332 175.900 -0.590 0.000 0.973 139 Y CA -1.019 56.710 58.100 -0.618 0.000 1.064 139 Y CB 1.898 39.612 38.460 -1.243 0.000 1.207 139 Y HN -0.236 nan 8.280 nan 0.000 0.452 140 K N 2.428 122.709 120.400 -0.198 0.000 2.148 140 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 140 K C 1.600 178.182 176.600 -0.031 0.000 1.050 140 K CA 1.464 57.697 56.287 -0.090 0.000 0.942 140 K CB -0.070 32.440 32.500 0.016 0.000 0.724 140 K HN 0.912 nan 8.250 nan 0.000 0.446 141 W N 0.295 121.678 121.300 0.138 0.000 2.825 141 W HA -0.049 4.611 4.660 0.000 0.000 0.243 141 W C 0.406 177.043 176.519 0.197 0.000 1.293 141 W CA 0.284 57.730 57.345 0.169 0.000 1.403 141 W CB -0.379 29.164 29.460 0.137 0.000 1.134 141 W HN -0.019 nan 8.180 nan 0.000 0.666 142 D N 1.041 121.250 120.400 -0.318 0.000 2.363 142 D HA 0.019 4.659 4.640 -0.000 0.000 0.214 142 D C -0.319 175.938 176.300 -0.072 0.000 1.093 142 D CA 0.060 53.910 54.000 -0.250 0.000 0.837 142 D CB 0.048 40.417 40.800 -0.719 0.000 0.948 142 D HN 0.032 nan 8.370 nan 0.000 0.507 143 E N 2.131 122.321 120.200 -0.015 0.000 2.299 143 E HA 0.133 4.483 4.350 -0.000 0.000 0.272 143 E C -2.067 174.591 176.600 0.097 0.000 1.043 143 E CA -1.634 54.771 56.400 0.008 0.000 0.895 143 E CB 0.804 30.505 29.700 0.001 0.000 1.011 143 E HN 0.261 nan 8.360 nan 0.000 0.432 144 P HA -0.115 nan 4.420 nan 0.000 0.268 144 P C -0.074 177.334 177.300 0.180 0.000 1.204 144 P CA 0.189 63.390 63.100 0.170 0.000 0.768 144 P CB 0.563 32.376 31.700 0.187 0.000 0.842 145 F N 4.190 124.188 119.950 0.080 0.000 2.259 145 F HA 0.105 4.632 4.527 0.000 0.000 0.298 145 F C 0.329 176.164 175.800 0.059 0.000 1.088 145 F CA 1.193 59.223 58.000 0.051 0.000 1.358 145 F CB 0.231 39.263 39.000 0.053 0.000 1.040 145 F HN 0.155 nan 8.300 nan 0.000 0.505 146 L N 0.596 121.870 121.223 0.086 0.000 2.434 146 L HA 0.428 4.768 4.340 -0.000 0.000 0.260 146 L C -1.144 175.753 176.870 0.046 0.000 0.983 146 L CA -0.782 54.046 54.840 -0.021 0.000 0.820 146 L CB 2.873 44.966 42.059 0.057 0.000 1.361 146 L HN -0.294 nan 8.230 nan 0.000 0.410 147 I N 3.203 123.761 120.570 -0.019 0.000 2.439 147 I HA 0.457 4.627 4.170 -0.000 0.000 0.285 147 I C -0.851 175.192 176.117 -0.124 0.000 1.021 147 I CA -0.326 60.935 61.300 -0.065 0.000 1.091 147 I CB 2.024 39.997 38.000 -0.046 0.000 1.242 147 I HN 0.372 nan 8.210 nan 0.000 0.439 148 I N 4.997 125.456 120.570 -0.184 0.000 2.406 148 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 148 I C -0.362 175.648 176.117 -0.179 0.000 0.999 148 I CA -0.497 60.711 61.300 -0.154 0.000 1.124 148 I CB 1.869 39.783 38.000 -0.143 0.000 1.289 148 I HN 0.488 nan 8.210 nan 0.000 0.441 149 D N 5.178 125.505 120.400 -0.121 0.000 2.393 149 D HA 0.043 4.683 4.640 -0.000 0.000 0.232 149 D C 1.098 177.364 176.300 -0.058 0.000 1.192 149 D CA -0.179 53.762 54.000 -0.098 0.000 0.882 149 D CB 1.067 41.825 40.800 -0.070 0.000 1.038 149 D HN 0.623 nan 8.370 nan 0.000 0.499 150 T N 0.003 114.528 114.554 -0.049 0.000 3.439 150 T HA -0.047 4.303 4.350 -0.000 0.000 0.251 150 T C 1.259 175.967 174.700 0.013 0.000 1.108 150 T CA 0.560 62.662 62.100 0.004 0.000 0.982 150 T CB -0.435 68.446 68.868 0.023 0.000 1.024 150 T HN 0.339 nan 8.240 nan 0.000 0.573 151 T N -2.683 111.868 114.554 -0.004 0.000 2.985 151 T HA 0.346 4.696 4.350 -0.000 0.000 0.254 151 T C 0.555 175.254 174.700 -0.000 0.000 1.021 151 T CA -0.490 61.611 62.100 0.002 0.000 0.957 151 T CB 0.307 69.172 68.868 -0.005 0.000 1.047 151 T HN 0.341 nan 8.240 nan 0.000 0.511 152 K N 1.424 121.819 120.400 -0.008 0.000 2.210 152 K HA 0.496 4.816 4.320 -0.000 0.000 0.236 152 K C -0.857 175.736 176.600 -0.011 0.000 1.016 152 K CA -0.873 55.407 56.287 -0.012 0.000 0.913 152 K CB 0.858 33.343 32.500 -0.024 0.000 1.141 152 K HN 0.052 nan 8.250 nan 0.000 0.462 153 D N 0.758 121.149 120.400 -0.015 0.000 2.414 153 D HA 0.149 4.789 4.640 -0.000 0.000 0.242 153 D C -0.865 175.399 176.300 -0.060 0.000 1.129 153 D CA 0.044 54.032 54.000 -0.019 0.000 0.885 153 D CB 0.488 41.280 40.800 -0.013 0.000 1.198 153 D HN 0.233 nan 8.370 nan 0.000 0.437 154 I N 2.348 122.851 120.570 -0.111 0.000 2.433 154 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 154 I C -0.525 175.382 176.117 -0.350 0.000 1.001 154 I CA -0.838 60.298 61.300 -0.273 0.000 1.119 154 I CB 1.873 39.602 38.000 -0.451 0.000 1.289 154 I HN 0.325 nan 8.210 nan 0.000 0.438 155 D N 5.912 126.144 120.400 -0.279 0.000 2.485 155 D HA 0.206 4.846 4.640 -0.000 0.000 0.221 155 D C 0.669 176.863 176.300 -0.176 0.000 1.112 155 D CA -0.331 53.574 54.000 -0.159 0.000 0.911 155 D CB 0.460 41.222 40.800 -0.063 0.000 1.019 155 D HN 0.268 nan 8.370 nan 0.000 0.516 156 F N 1.652 121.595 119.950 -0.012 0.000 2.250 156 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 156 F C 2.129 177.919 175.800 -0.016 0.000 1.077 156 F CA 0.640 58.614 58.000 -0.044 0.000 1.348 156 F CB -0.202 38.734 39.000 -0.106 0.000 1.040 156 F HN 0.365 nan 8.300 nan 0.000 0.509 157 N N 0.079 118.863 118.700 0.141 0.000 2.216 157 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 157 N C 1.904 177.461 175.510 0.078 0.000 1.017 157 N CA 1.046 54.151 53.050 0.092 0.000 0.861 157 N CB -0.275 38.250 38.487 0.063 0.000 0.986 157 N HN 0.285 nan 8.380 nan 0.000 0.428 158 E N 1.509 121.744 120.200 0.059 0.000 2.015 158 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 158 E C 2.017 178.675 176.600 0.096 0.000 0.991 158 E CA 0.822 57.256 56.400 0.057 0.000 0.802 158 E CB -0.300 29.414 29.700 0.023 0.000 0.759 158 E HN 0.246 nan 8.360 nan 0.000 0.447 159 I N 0.811 121.443 120.570 0.104 0.000 2.118 159 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 159 I C 2.479 178.732 176.117 0.227 0.000 1.070 159 I CA 1.419 62.830 61.300 0.185 0.000 1.327 159 I CB -0.635 37.487 38.000 0.203 0.000 1.034 159 I HN 0.214 nan 8.210 nan 0.000 0.405 160 A N 0.530 123.459 122.820 0.183 0.000 1.892 160 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 160 A C 2.405 180.081 177.584 0.154 0.000 1.188 160 A CA 2.304 54.430 52.037 0.149 0.000 0.631 160 A CB -0.698 18.352 19.000 0.082 0.000 0.822 160 A HN 0.393 nan 8.150 nan 0.000 0.447 161 K N -0.323 120.157 120.400 0.134 0.000 2.009 161 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 161 K C 2.120 178.826 176.600 0.176 0.000 1.049 161 K CA 1.888 58.251 56.287 0.128 0.000 0.929 161 K CB -0.203 32.355 32.500 0.096 0.000 0.714 161 K HN 0.488 nan 8.250 nan 0.000 0.440 162 K N 0.524 121.053 120.400 0.215 0.000 2.103 162 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 162 K C 2.170 179.003 176.600 0.388 0.000 1.048 162 K CA 1.326 57.799 56.287 0.311 0.000 0.930 162 K CB -0.131 32.568 32.500 0.333 0.000 0.716 162 K HN 0.156 nan 8.250 nan 0.000 0.444 163 L N 0.822 122.258 121.223 0.355 0.000 2.017 163 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 163 L C 2.383 179.447 176.870 0.324 0.000 1.073 163 L CA 1.185 56.193 54.840 0.280 0.000 0.745 163 L CB -0.447 41.855 42.059 0.405 0.000 0.894 163 L HN 0.189 nan 8.230 nan 0.000 0.432 164 I N -0.233 120.543 120.570 0.344 0.000 2.163 164 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 164 I C 2.467 178.722 176.117 0.230 0.000 1.085 164 I CA 1.402 62.908 61.300 0.342 0.000 1.347 164 I CB -0.406 37.719 38.000 0.209 0.000 1.044 164 I HN 0.334 nan 8.210 nan 0.000 0.408 165 E N 0.992 121.298 120.200 0.176 0.000 2.033 165 E HA -0.328 4.022 4.350 -0.000 0.000 0.199 165 E C 2.152 178.795 176.600 0.071 0.000 1.011 165 E CA 1.753 58.228 56.400 0.125 0.000 0.815 165 E CB -0.226 29.553 29.700 0.132 0.000 0.755 165 E HN 0.356 nan 8.360 nan 0.000 0.451 166 K N 0.983 121.412 120.400 0.048 0.000 2.211 166 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 166 K C 2.177 178.689 176.600 -0.148 0.000 1.047 166 K CA 1.590 57.827 56.287 -0.084 0.000 0.935 166 K CB -0.069 32.263 32.500 -0.279 0.000 0.728 166 K HN 0.123 nan 8.250 nan 0.000 0.452 167 S N 0.219 115.861 115.700 -0.095 0.000 2.447 167 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 167 S C 1.160 175.709 174.600 -0.084 0.000 1.006 167 S CA 0.744 58.860 58.200 -0.140 0.000 0.957 167 S CB -0.104 63.085 63.200 -0.018 0.000 0.773 167 S HN 0.297 nan 8.310 nan 0.000 0.507 168 K N 1.386 121.747 120.400 -0.066 0.000 2.551 168 K HA 0.259 4.579 4.320 -0.000 0.000 0.204 168 K C -0.075 176.322 176.600 -0.339 0.000 1.033 168 K CA 0.128 56.278 56.287 -0.228 0.000 1.187 168 K CB 0.149 32.642 32.500 -0.011 0.000 0.900 168 K HN 0.600 nan 8.250 nan 0.000 0.499 169 E N 0.655 120.707 120.200 -0.247 0.000 2.249 169 E HA 0.367 4.717 4.350 -0.000 0.000 0.263 169 E C -0.504 175.978 176.600 -0.197 0.000 0.950 169 E CA -0.846 55.433 56.400 -0.201 0.000 0.827 169 E CB 1.884 31.493 29.700 -0.151 0.000 1.220 169 E HN 0.038 nan 8.360 nan 0.000 0.411 170 I N 3.451 123.931 120.570 -0.150 0.000 2.297 170 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 170 I C -1.904 174.135 176.117 -0.130 0.000 1.033 170 I CA -1.996 59.237 61.300 -0.112 0.000 1.253 170 I CB 0.393 38.350 38.000 -0.071 0.000 1.396 170 I HN 0.194 nan 8.210 nan 0.000 0.476 171 P HA 0.039 nan 4.420 nan 0.000 0.265 171 P C -0.526 176.624 177.300 -0.250 0.000 1.193 171 P CA -0.249 62.690 63.100 -0.269 0.000 0.765 171 P CB 0.692 32.275 31.700 -0.195 0.000 0.823 172 K N 2.036 122.215 120.400 -0.368 0.000 2.790 172 K HA 0.107 4.427 4.320 -0.000 0.000 0.229 172 K C 0.712 177.189 176.600 -0.204 0.000 1.040 172 K CA 0.070 56.221 56.287 -0.227 0.000 1.211 172 K CB -0.463 31.922 32.500 -0.191 0.000 1.002 172 K HN 0.306 nan 8.250 nan 0.000 0.479 173 F N -0.341 119.520 119.950 -0.148 0.000 2.085 173 F HA -0.043 4.484 4.527 0.000 0.000 0.284 173 F C 1.132 176.717 175.800 -0.357 0.000 1.127 173 F CA 0.788 58.581 58.000 -0.345 0.000 1.164 173 F CB -0.275 38.399 39.000 -0.544 0.000 1.035 173 F HN 0.067 nan 8.300 nan 0.000 0.481 174 Y N -0.434 119.996 120.300 0.217 0.000 2.756 174 Y HA 0.303 4.853 4.550 0.000 0.000 0.300 174 Y C 1.162 177.098 175.900 0.059 0.000 1.113 174 Y CA -0.658 57.502 58.100 0.100 0.000 1.291 174 Y CB -0.446 38.056 38.460 0.069 0.000 1.175 174 Y HN -0.197 nan 8.280 nan 0.000 0.534 175 V N -0.203 119.801 119.914 0.151 0.000 3.623 175 V HA -0.082 4.038 4.120 -0.000 0.000 0.271 175 V C 1.549 177.690 176.094 0.078 0.000 1.248 175 V CA 0.902 63.256 62.300 0.089 0.000 1.156 175 V CB -0.332 31.515 31.823 0.039 0.000 0.870 175 V HN 0.466 nan 8.190 nan 0.000 0.453 176 L N -0.422 120.865 121.223 0.106 0.000 2.591 176 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 176 L C 1.692 178.612 176.870 0.083 0.000 1.133 176 L CA 0.712 55.603 54.840 0.085 0.000 0.880 176 L CB -0.008 42.105 42.059 0.090 0.000 1.033 176 L HN 0.332 nan 8.230 nan 0.000 0.450 177 E N -0.465 119.790 120.200 0.092 0.000 2.562 177 E HA 0.040 4.390 4.350 -0.000 0.000 0.214 177 E C -0.029 176.591 176.600 0.033 0.000 0.979 177 E CA -0.121 56.312 56.400 0.056 0.000 1.002 177 E CB 0.568 30.294 29.700 0.043 0.000 1.048 177 E HN 0.328 nan 8.360 nan 0.000 0.488 178 E N 1.847 122.070 120.200 0.039 0.000 2.127 178 E HA -0.035 4.315 4.350 -0.000 0.000 0.295 178 E C -0.308 176.301 176.600 0.016 0.000 1.155 178 E CA -0.139 56.276 56.400 0.025 0.000 1.201 178 E CB -0.532 29.185 29.700 0.028 0.000 1.083 178 E HN 0.067 nan 8.360 nan 0.000 0.472 179 N N 3.240 121.946 118.700 0.011 0.000 3.178 179 N HA 0.011 4.751 4.740 -0.000 0.000 0.300 179 N C -0.898 174.613 175.510 0.003 0.000 1.242 179 N CA 0.186 53.240 53.050 0.006 0.000 1.192 179 N CB 0.090 38.579 38.487 0.004 0.000 1.463 179 N HN 0.171 nan 8.380 nan 0.000 0.539 180 K N 0.034 120.436 120.400 0.003 0.000 2.152 180 K HA 0.417 4.737 4.320 -0.000 0.000 0.257 180 K C -0.095 176.506 176.600 0.001 0.000 0.961 180 K CA -0.997 55.291 56.287 0.001 0.000 0.816 180 K CB 0.785 33.285 32.500 0.001 0.000 1.501 180 K HN 0.038 nan 8.250 nan 0.000 0.417 181 N N 0.601 119.301 118.700 -0.001 0.000 2.828 181 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 181 N C -0.999 174.509 175.510 -0.003 0.000 1.044 181 N CA 1.129 54.178 53.050 -0.002 0.000 0.851 181 N CB -0.947 37.539 38.487 -0.000 0.000 1.136 181 N HN 0.416 nan 8.380 nan 0.000 0.572 182 K N 0.945 121.342 120.400 -0.004 0.000 2.138 182 K HA 0.227 4.547 4.320 -0.000 0.000 0.251 182 K C 0.684 177.280 176.600 -0.007 0.000 1.015 182 K CA -0.354 55.929 56.287 -0.005 0.000 0.917 182 K CB 0.679 33.176 32.500 -0.005 0.000 1.021 182 K HN 0.069 nan 8.250 nan 0.000 0.485 183 N N 1.569 120.263 118.700 -0.009 0.000 2.476 183 N HA 0.064 4.804 4.740 -0.000 0.000 0.275 183 N C -0.392 175.112 175.510 -0.010 0.000 1.190 183 N CA -0.430 52.614 53.050 -0.011 0.000 0.977 183 N CB 0.714 39.193 38.487 -0.013 0.000 1.200 183 N HN 0.573 nan 8.380 nan 0.000 0.515 184 N N 0.542 119.236 118.700 -0.010 0.000 2.371 184 N HA -0.006 4.734 4.740 -0.000 0.000 0.243 184 N C 0.525 176.030 175.510 -0.009 0.000 1.287 184 N CA -0.080 52.965 53.050 -0.009 0.000 0.911 184 N CB 0.166 38.648 38.487 -0.009 0.000 1.142 184 N HN 0.310 nan 8.380 nan 0.000 0.451 185 N N 0.299 118.995 118.700 -0.007 0.000 2.137 185 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 185 N C 1.339 176.845 175.510 -0.007 0.000 1.017 185 N CA 0.870 53.916 53.050 -0.007 0.000 0.859 185 N CB -0.293 38.191 38.487 -0.005 0.000 1.002 185 N HN 0.508 nan 8.380 nan 0.000 0.428 186 I N 0.357 120.923 120.570 -0.006 0.000 2.252 186 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 186 I C 2.189 178.301 176.117 -0.008 0.000 1.102 186 I CA 0.925 62.222 61.300 -0.005 0.000 1.385 186 I CB -1.191 36.807 38.000 -0.004 0.000 1.064 186 I HN 0.051 nan 8.210 nan 0.000 0.414 187 S N 0.285 115.977 115.700 -0.012 0.000 2.355 187 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 187 S C 1.726 176.315 174.600 -0.018 0.000 1.031 187 S CA 1.617 59.807 58.200 -0.017 0.000 0.993 187 S CB -0.174 63.015 63.200 -0.019 0.000 0.859 187 S HN 0.427 nan 8.310 nan 0.000 0.453 188 D N 0.793 121.183 120.400 -0.016 0.000 2.219 188 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 188 D C 1.929 178.217 176.300 -0.020 0.000 0.970 188 D CA 0.925 54.915 54.000 -0.018 0.000 0.851 188 D CB -0.044 40.748 40.800 -0.013 0.000 0.943 188 D HN 0.288 nan 8.370 nan 0.000 0.488 189 K N -0.222 120.169 120.400 -0.016 0.000 2.155 189 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 189 K C 2.002 178.588 176.600 -0.023 0.000 1.052 189 K CA 0.651 56.929 56.287 -0.015 0.000 0.948 189 K CB 0.016 32.511 32.500 -0.008 0.000 0.728 189 K HN 0.200 nan 8.250 nan 0.000 0.448 190 I N 1.094 121.650 120.570 -0.023 0.000 2.406 190 I HA -0.217 3.953 4.170 -0.000 0.000 0.249 190 I C 1.607 177.682 176.117 -0.071 0.000 1.122 190 I CA 0.845 62.126 61.300 -0.031 0.000 1.431 190 I CB -0.155 37.845 38.000 -0.000 0.000 1.087 190 I HN 0.135 nan 8.210 nan 0.000 0.424 191 D N 1.351 121.717 120.400 -0.057 0.000 2.078 191 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 191 D C 2.173 178.425 176.300 -0.080 0.000 0.990 191 D CA 1.368 55.326 54.000 -0.070 0.000 0.827 191 D CB -0.169 40.604 40.800 -0.044 0.000 0.975 191 D HN 0.212 nan 8.370 nan 0.000 0.451 192 K N 0.474 120.841 120.400 -0.055 0.000 2.032 192 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 192 K C 2.025 178.592 176.600 -0.056 0.000 1.048 192 K CA 0.980 57.240 56.287 -0.045 0.000 0.927 192 K CB 0.021 32.505 32.500 -0.028 0.000 0.712 192 K HN 0.121 nan 8.250 nan 0.000 0.441 193 E N 0.064 120.226 120.200 -0.063 0.000 2.072 193 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 193 E C 2.212 178.742 176.600 -0.116 0.000 0.982 193 E CA 1.731 58.094 56.400 -0.062 0.000 0.803 193 E CB -0.360 29.315 29.700 -0.041 0.000 0.755 193 E HN 0.491 nan 8.360 nan 0.000 0.453 194 T N -0.476 113.933 114.554 -0.241 0.000 2.881 194 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 194 T C 1.972 176.508 174.700 -0.274 0.000 1.068 194 T CA 1.232 63.026 62.100 -0.510 0.000 1.131 194 T CB -0.055 68.238 68.868 -0.960 0.000 0.871 194 T HN -0.046 nan 8.240 nan 0.000 0.479 195 R N 1.458 121.867 120.500 -0.153 0.000 2.073 195 R HA 0.138 4.478 4.340 -0.000 0.000 0.229 195 R C 2.362 178.651 176.300 -0.017 0.000 1.120 195 R CA 1.372 57.430 56.100 -0.069 0.000 0.967 195 R CB -0.315 29.954 30.300 -0.052 0.000 0.862 195 R HN 0.404 nan 8.270 nan 0.000 0.436 196 K N -0.205 120.186 120.400 -0.015 0.000 2.103 196 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 196 K C 1.995 178.623 176.600 0.047 0.000 1.052 196 K CA 1.499 57.794 56.287 0.015 0.000 0.945 196 K CB -0.093 32.412 32.500 0.009 0.000 0.722 196 K HN 0.189 nan 8.250 nan 0.000 0.443 197 I N 0.501 121.109 120.570 0.063 0.000 2.226 197 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 197 I C 2.171 178.389 176.117 0.169 0.000 1.100 197 I CA 0.975 62.354 61.300 0.132 0.000 1.374 197 I CB -0.283 37.848 38.000 0.217 0.000 1.057 197 I HN -0.070 nan 8.210 nan 0.000 0.413 198 V N 0.028 120.044 119.914 0.170 0.000 2.332 198 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 198 V C 2.642 178.819 176.094 0.137 0.000 1.055 198 V CA 2.366 64.751 62.300 0.141 0.000 1.038 198 V CB -0.485 31.395 31.823 0.096 0.000 0.651 198 V HN 0.477 nan 8.190 nan 0.000 0.450 199 S N -0.960 114.796 115.700 0.095 0.000 2.383 199 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 199 S C 2.025 176.675 174.600 0.083 0.000 1.026 199 S CA 1.942 60.187 58.200 0.076 0.000 0.981 199 S CB -0.190 63.038 63.200 0.046 0.000 0.818 199 S HN 0.726 nan 8.310 nan 0.000 0.472 200 E N -0.703 119.552 120.200 0.092 0.000 2.077 200 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 200 E C 1.824 178.476 176.600 0.087 0.000 0.989 200 E CA 1.383 57.829 56.400 0.076 0.000 0.800 200 E CB -0.412 29.334 29.700 0.076 0.000 0.746 200 E HN 0.750 nan 8.360 nan 0.000 0.452 201 Y N 0.671 120.976 120.300 0.009 0.000 2.181 201 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 201 Y C 1.881 177.785 175.900 0.007 0.000 1.146 201 Y CA 1.829 59.929 58.100 -0.000 0.000 1.164 201 Y CB -0.072 38.376 38.460 -0.021 0.000 0.982 201 Y HN 0.055 nan 8.280 nan 0.000 0.515 202 I N 0.161 120.836 120.570 0.174 0.000 2.264 202 I HA -0.342 3.828 4.170 -0.000 0.000 0.248 202 I C 2.292 178.400 176.117 -0.015 0.000 1.111 202 I CA 1.615 62.970 61.300 0.092 0.000 1.382 202 I CB -0.351 37.712 38.000 0.105 0.000 1.060 202 I HN 0.224 nan 8.210 nan 0.000 0.418 203 K N 0.622 121.015 120.400 -0.013 0.000 2.001 203 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 203 K C 2.197 178.755 176.600 -0.070 0.000 1.048 203 K CA 1.838 58.108 56.287 -0.028 0.000 0.932 203 K CB -0.287 32.208 32.500 -0.009 0.000 0.715 203 K HN 0.335 nan 8.250 nan 0.000 0.437 204 S N 1.053 116.691 115.700 -0.103 0.000 2.493 204 S HA -0.112 4.358 4.470 -0.000 0.000 0.243 204 S C 1.230 175.725 174.600 -0.175 0.000 0.991 204 S CA 1.121 59.244 58.200 -0.129 0.000 0.957 204 S CB -0.121 62.996 63.200 -0.137 0.000 0.756 204 S HN 0.224 nan 8.310 nan 0.000 0.521 205 K N 0.619 120.886 120.400 -0.222 0.000 2.501 205 K HA 0.254 4.574 4.320 -0.000 0.000 0.204 205 K C -0.262 176.275 176.600 -0.106 0.000 1.067 205 K CA -0.295 55.872 56.287 -0.199 0.000 1.060 205 K CB 0.390 32.685 32.500 -0.342 0.000 0.873 205 K HN 0.340 nan 8.250 nan 0.000 0.540 206 K N 2.447 122.801 120.400 -0.076 0.000 3.602 206 K HA -0.189 4.131 4.320 -0.000 0.000 0.274 206 K C -0.553 176.039 176.600 -0.014 0.000 0.864 206 K CA 0.072 56.338 56.287 -0.035 0.000 0.682 206 K CB -1.351 31.132 32.500 -0.028 0.000 1.576 206 K HN 0.255 nan 8.250 nan 0.000 0.447 207 L N 1.467 122.691 121.223 0.001 0.000 2.473 207 L HA 0.071 4.411 4.340 -0.000 0.000 0.268 207 L C 0.981 177.874 176.870 0.038 0.000 1.215 207 L CA 0.144 55.008 54.840 0.040 0.000 0.823 207 L CB 0.261 42.375 42.059 0.091 0.000 1.099 207 L HN 0.495 nan 8.230 nan 0.000 0.483 208 D N -0.812 119.616 120.400 0.046 0.000 2.387 208 D HA 0.155 4.795 4.640 -0.000 0.000 0.255 208 D C 0.690 177.017 176.300 0.045 0.000 1.081 208 D CA -0.907 53.115 54.000 0.037 0.000 0.994 208 D CB 1.008 41.826 40.800 0.031 0.000 1.127 208 D HN 0.432 nan 8.370 nan 0.000 0.513 209 K N -0.206 120.215 120.400 0.035 0.000 2.173 209 K HA -0.287 4.033 4.320 -0.000 0.000 0.207 209 K C 0.653 177.278 176.600 0.042 0.000 1.046 209 K CA 1.836 58.144 56.287 0.035 0.000 0.929 209 K CB -0.122 32.394 32.500 0.026 0.000 0.720 209 K HN 0.435 nan 8.250 nan 0.000 0.453 210 D N 0.400 120.827 120.400 0.046 0.000 2.077 210 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 210 D C 1.764 178.111 176.300 0.077 0.000 0.986 210 D CA 1.129 55.160 54.000 0.053 0.000 0.829 210 D CB 0.041 40.870 40.800 0.048 0.000 0.983 210 D HN 0.139 nan 8.370 nan 0.000 0.453 211 K N 0.287 120.746 120.400 0.099 0.000 2.280 211 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 211 K C 2.196 178.884 176.600 0.146 0.000 1.047 211 K CA 0.414 56.800 56.287 0.165 0.000 0.942 211 K CB -0.046 32.565 32.500 0.184 0.000 0.739 211 K HN 0.309 nan 8.250 nan 0.000 0.457 212 I N 0.886 121.514 120.570 0.096 0.000 2.286 212 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 212 I C 2.527 178.661 176.117 0.029 0.000 1.104 212 I CA 0.972 62.313 61.300 0.068 0.000 1.397 212 I CB -0.153 37.883 38.000 0.059 0.000 1.072 212 I HN 0.099 nan 8.210 nan 0.000 0.417 213 K N 1.124 121.544 120.400 0.034 0.000 2.152 213 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 213 K C 1.869 178.471 176.600 0.003 0.000 1.048 213 K CA 1.382 57.681 56.287 0.020 0.000 0.933 213 K CB 0.086 32.603 32.500 0.028 0.000 0.721 213 K HN 0.369 nan 8.250 nan 0.000 0.447 214 E N -0.228 119.977 120.200 0.008 0.000 2.107 214 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 214 E C 1.945 178.440 176.600 -0.176 0.000 0.982 214 E CA 1.164 57.549 56.400 -0.025 0.000 0.809 214 E CB 0.097 29.853 29.700 0.093 0.000 0.756 214 E HN 0.094 nan 8.360 nan 0.000 0.459 215 V N 1.266 121.031 119.914 -0.247 0.000 2.343 215 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 215 V C 2.384 178.389 176.094 -0.149 0.000 1.051 215 V CA 1.206 63.298 62.300 -0.346 0.000 1.036 215 V CB -0.353 31.297 31.823 -0.288 0.000 0.654 215 V HN 0.112 nan 8.190 nan 0.000 0.451 216 V N 0.131 120.005 119.914 -0.066 0.000 2.295 216 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 216 V C 2.424 178.516 176.094 -0.004 0.000 1.049 216 V CA 2.230 64.520 62.300 -0.016 0.000 1.024 216 V CB -0.653 31.169 31.823 -0.002 0.000 0.648 216 V HN 0.630 nan 8.190 nan 0.000 0.447 217 E N -0.271 119.922 120.200 -0.013 0.000 2.150 217 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 217 E C 2.086 178.695 176.600 0.014 0.000 0.985 217 E CA 1.018 57.421 56.400 0.006 0.000 0.814 217 E CB -0.199 29.506 29.700 0.007 0.000 0.752 217 E HN 0.403 nan 8.360 nan 0.000 0.466 218 L N 1.246 122.449 121.223 -0.033 0.000 2.131 218 L HA -0.142 4.197 4.340 -0.000 0.000 0.210 218 L C 2.321 179.261 176.870 0.116 0.000 1.092 218 L CA 1.608 56.432 54.840 -0.026 0.000 0.759 218 L CB -0.172 41.759 42.059 -0.214 0.000 0.903 218 L HN -0.073 nan 8.230 nan 0.000 0.435 219 R N -0.701 119.881 120.500 0.137 0.000 2.073 219 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 219 R C 2.257 178.661 176.300 0.173 0.000 1.120 219 R CA 1.206 57.449 56.100 0.238 0.000 0.967 219 R CB -0.022 30.339 30.300 0.103 0.000 0.862 219 R HN 0.317 nan 8.270 nan 0.000 0.436 220 K N 0.375 120.832 120.400 0.095 0.000 2.032 220 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 220 K C 2.037 178.686 176.600 0.082 0.000 1.048 220 K CA 1.966 58.293 56.287 0.066 0.000 0.927 220 K CB -0.148 32.374 32.500 0.038 0.000 0.712 220 K HN 0.296 nan 8.250 nan 0.000 0.441 221 E N 0.314 120.574 120.200 0.100 0.000 2.150 221 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 221 E C 1.833 178.508 176.600 0.125 0.000 0.985 221 E CA 0.750 57.204 56.400 0.090 0.000 0.814 221 E CB -0.074 29.675 29.700 0.082 0.000 0.752 221 E HN 0.300 nan 8.360 nan 0.000 0.466 222 F N 1.037 121.022 119.950 0.059 0.000 2.128 222 F HA -0.058 4.469 4.527 -0.000 0.000 0.295 222 F C 1.811 177.631 175.800 0.033 0.000 1.100 222 F CA 1.187 59.239 58.000 0.087 0.000 1.260 222 F CB -0.024 39.118 39.000 0.238 0.000 1.009 222 F HN -0.017 nan 8.300 nan 0.000 0.476 223 L N 0.433 121.746 121.223 0.150 0.000 2.093 223 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 223 L C 2.556 179.374 176.870 -0.085 0.000 1.085 223 L CA 1.606 56.443 54.840 -0.005 0.000 0.755 223 L CB -0.830 41.249 42.059 0.035 0.000 0.904 223 L HN 0.134 nan 8.230 nan 0.000 0.435 224 K N 1.057 121.431 120.400 -0.043 0.000 2.032 224 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 224 K C 2.273 178.822 176.600 -0.085 0.000 1.048 224 K CA 1.830 58.088 56.287 -0.047 0.000 0.927 224 K CB -0.076 32.414 32.500 -0.018 0.000 0.712 224 K HN 0.108 nan 8.250 nan 0.000 0.441 225 K N 0.650 120.978 120.400 -0.120 0.000 2.097 225 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 225 K C 2.069 178.556 176.600 -0.189 0.000 1.049 225 K CA 1.383 57.584 56.287 -0.144 0.000 0.933 225 K CB -0.059 32.346 32.500 -0.157 0.000 0.717 225 K HN 0.238 nan 8.250 nan 0.000 0.442 226 I N 1.079 121.478 120.570 -0.285 0.000 2.439 226 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 226 I C 1.470 177.501 176.117 -0.145 0.000 1.139 226 I CA 1.133 62.274 61.300 -0.264 0.000 1.438 226 I CB -0.017 37.751 38.000 -0.386 0.000 1.085 226 I HN 0.112 nan 8.210 nan 0.000 0.427 227 K N 0.888 121.221 120.400 -0.113 0.000 2.569 227 K HA 0.019 4.339 4.320 -0.000 0.000 0.193 227 K C 0.371 176.936 176.600 -0.059 0.000 1.026 227 K CA 0.329 56.573 56.287 -0.071 0.000 1.093 227 K CB 0.046 32.513 32.500 -0.055 0.000 0.849 227 K HN 0.307 nan 8.250 nan 0.000 0.509 231 E N 2.482 122.672 120.200 -0.016 0.000 2.152 231 E HA 0.330 4.680 4.350 -0.000 0.000 0.285 231 E C -1.357 175.236 176.600 -0.012 0.000 1.043 231 E CA -0.184 56.210 56.400 -0.011 0.000 0.839 231 E CB 1.005 30.701 29.700 -0.007 0.000 1.069 231 E HN -0.130 nan 8.360 nan 0.000 0.399 232 V N 5.244 125.153 119.914 -0.009 0.000 2.525 232 V HA 0.178 4.298 4.120 -0.000 0.000 0.299 232 V C -0.562 175.534 176.094 0.003 0.000 1.034 232 V CA -0.923 61.373 62.300 -0.007 0.000 0.863 232 V CB 1.840 33.654 31.823 -0.016 0.000 0.999 232 V HN 0.699 nan 8.190 nan 0.000 0.423 233 D N 3.794 124.202 120.400 0.012 0.000 2.392 233 D HA 0.486 5.126 4.640 -0.000 0.000 0.228 233 D C 0.958 177.276 176.300 0.029 0.000 1.074 233 D CA 0.163 54.174 54.000 0.018 0.000 0.838 233 D CB 2.307 43.119 40.800 0.020 0.000 1.067 233 D HN 0.553 nan 8.370 nan 0.000 0.511 234 A N 4.769 127.604 122.820 0.024 0.000 1.881 234 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 234 A C 1.616 179.226 177.584 0.043 0.000 1.215 234 A CA 1.794 53.849 52.037 0.031 0.000 0.648 234 A CB -0.325 18.686 19.000 0.019 0.000 0.832 234 A HN 0.677 nan 8.150 nan 0.000 0.455 235 D N -0.769 119.653 120.400 0.036 0.000 2.123 235 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 235 D C 2.173 178.506 176.300 0.055 0.000 0.992 235 D CA 1.420 55.444 54.000 0.040 0.000 0.833 235 D CB -0.399 40.419 40.800 0.031 0.000 0.954 235 D HN 0.522 nan 8.370 nan 0.000 0.455 236 R N 0.390 120.924 120.500 0.055 0.000 2.066 236 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 236 R C 2.512 178.875 176.300 0.105 0.000 1.131 236 R CA 0.568 56.708 56.100 0.067 0.000 0.955 236 R CB -0.447 29.884 30.300 0.052 0.000 0.851 236 R HN 0.051 nan 8.270 nan 0.000 0.432 237 V N 1.648 121.634 119.914 0.121 0.000 2.343 237 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 237 V C 2.254 178.516 176.094 0.280 0.000 1.051 237 V CA 1.659 64.087 62.300 0.214 0.000 1.036 237 V CB -0.356 31.567 31.823 0.168 0.000 0.654 237 V HN 0.285 nan 8.190 nan 0.000 0.451 238 L N -0.362 120.961 121.223 0.167 0.000 2.131 238 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 238 L C 2.531 179.480 176.870 0.131 0.000 1.092 238 L CA 1.580 56.502 54.840 0.136 0.000 0.759 238 L CB -0.578 41.526 42.059 0.076 0.000 0.903 238 L HN 0.292 nan 8.230 nan 0.000 0.435 239 K N 0.432 120.898 120.400 0.110 0.000 2.103 239 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 239 K C 1.864 178.512 176.600 0.081 0.000 1.052 239 K CA 1.072 57.406 56.287 0.078 0.000 0.945 239 K CB 0.124 32.661 32.500 0.062 0.000 0.722 239 K HN 0.384 nan 8.250 nan 0.000 0.443 240 E N -0.218 120.070 120.200 0.147 0.000 2.153 240 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 240 E C 1.833 178.488 176.600 0.091 0.000 0.988 240 E CA 0.965 57.471 56.400 0.177 0.000 0.811 240 E CB -0.206 29.680 29.700 0.310 0.000 0.746 240 E HN 0.282 nan 8.360 nan 0.000 0.466 241 F N 2.276 122.107 119.950 -0.198 0.000 2.206 241 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 241 F C 1.989 177.570 175.800 -0.366 0.000 1.090 241 F CA 1.263 58.856 58.000 -0.679 0.000 1.323 241 F CB 0.114 38.549 39.000 -0.940 0.000 1.028 241 F HN -0.226 nan 8.300 nan 0.000 0.492 242 K N -0.007 120.283 120.400 -0.184 0.000 2.057 242 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 242 K C 1.710 178.183 176.600 -0.212 0.000 1.049 242 K CA 1.653 57.830 56.287 -0.182 0.000 0.931 242 K CB -0.326 32.160 32.500 -0.024 0.000 0.714 242 K HN 0.281 nan 8.250 nan 0.000 0.440 243 D N 0.989 121.302 120.400 -0.144 0.000 2.144 243 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 243 D C 1.890 178.101 176.300 -0.147 0.000 0.978 243 D CA 0.697 54.639 54.000 -0.097 0.000 0.833 243 D CB -0.091 40.690 40.800 -0.033 0.000 0.961 243 D HN 0.043 nan 8.370 nan 0.000 0.470 244 L N 0.704 121.778 121.223 -0.250 0.000 2.131 244 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 244 L C 2.042 178.708 176.870 -0.340 0.000 1.092 244 L CA 1.264 55.945 54.840 -0.264 0.000 0.759 244 L CB -0.338 41.512 42.059 -0.349 0.000 0.903 244 L HN -0.004 nan 8.230 nan 0.000 0.435 245 L N -0.867 120.040 121.223 -0.527 0.000 2.179 245 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 245 L C 2.143 178.907 176.870 -0.175 0.000 1.096 245 L CA 1.012 55.515 54.840 -0.561 0.000 0.779 245 L CB -0.341 41.224 42.059 -0.822 0.000 0.922 245 L HN 0.378 nan 8.230 nan 0.000 0.443 246 N N -0.048 118.603 118.700 -0.080 0.000 2.244 246 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 246 N C 1.261 176.809 175.510 0.063 0.000 1.016 246 N CA 1.340 54.421 53.050 0.052 0.000 0.866 246 N CB 0.118 38.615 38.487 0.017 0.000 0.980 246 N HN 0.214 nan 8.380 nan 0.000 0.430 247 S N -0.995 114.721 115.700 0.026 0.000 2.526 247 S HA 0.146 4.616 4.470 -0.000 0.000 0.247 247 S C -0.129 174.510 174.600 0.065 0.000 1.076 247 S CA -0.926 57.294 58.200 0.032 0.000 1.105 247 S CB -0.616 62.591 63.200 0.011 0.000 0.793 247 S HN 0.330 nan 8.310 nan 0.000 0.458 248 Y N 0.000 120.274 120.300 -0.043 0.000 2.660 248 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 248 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 248 Y CB 0.000 38.391 38.460 -0.115 0.000 1.050 248 Y HN 0.000 nan 8.280 nan 0.000 0.758