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 2ef2_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TGLGAILKKK GHHEAELKPL AQSHATKXKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGDFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.610 32.600 0.017 0.000 1.302 1 V N 5.757 125.660 119.914 -0.018 0.000 2.668 1 V HA 0.791 1.929 4.120 -4.971 0.000 0.304 1 V C -1.919 174.126 176.094 -0.082 0.000 1.071 1 V CA -0.534 61.761 62.300 -0.010 0.000 0.894 1 V CB 2.207 34.036 31.823 0.010 0.000 1.008 1 V HN 0.799 nan 8.190 nan 0.000 0.425 2 L N 5.600 126.739 121.223 -0.139 0.000 2.331 2 L HA 0.699 2.057 4.340 -4.971 0.000 0.275 2 L C 0.637 177.418 176.870 -0.148 0.000 1.022 2 L CA 0.206 54.842 54.840 -0.339 0.000 0.812 2 L CB 2.183 43.621 42.059 -1.035 0.000 1.257 2 L HN 0.862 nan 8.230 nan 0.000 0.435 3 S N 0.125 115.756 115.700 -0.116 0.000 2.614 3 S HA 0.171 1.658 4.470 -4.971 0.000 0.265 3 S C 0.984 175.640 174.600 0.093 0.000 1.303 3 S CA -0.245 57.960 58.200 0.008 0.000 1.000 3 S CB 1.022 64.217 63.200 -0.009 0.000 0.935 3 S HN 0.662 nan 8.310 nan 0.000 0.551 4 E N 1.899 122.201 120.200 0.171 0.000 2.085 4 E HA -0.066 1.302 4.350 -4.971 0.000 0.194 4 E C 2.065 178.768 176.600 0.170 0.000 0.994 4 E CA 2.015 58.554 56.400 0.231 0.000 0.801 4 E CB -1.231 28.560 29.700 0.151 0.000 0.743 4 E HN 0.858 nan 8.360 nan 0.000 0.453 5 G N 0.288 109.140 108.800 0.086 0.000 2.513 5 G HA2 -0.360 0.617 3.960 -4.971 0.000 0.219 5 G HA3 -0.360 0.617 3.960 -4.971 0.000 0.219 5 G C 1.526 176.448 174.900 0.036 0.000 1.160 5 G CA 1.090 46.220 45.100 0.050 0.000 0.767 5 G HN 0.411 nan 8.290 nan 0.000 0.571 6 E N -0.554 119.634 120.200 -0.020 0.000 2.072 6 E HA -0.113 1.254 4.350 -4.971 0.000 0.191 6 E C 2.214 178.772 176.600 -0.070 0.000 0.985 6 E CA 0.694 57.033 56.400 -0.102 0.000 0.801 6 E CB -0.201 29.363 29.700 -0.228 0.000 0.750 6 E HN 0.728 nan 8.360 nan 0.000 0.452 7 W N 1.080 122.398 121.300 0.030 0.000 2.338 7 W HA -0.202 1.473 4.660 -4.975 0.000 0.304 7 W C 2.530 179.080 176.519 0.051 0.000 1.212 7 W CA 0.288 57.654 57.345 0.035 0.000 1.264 7 W CB 0.028 29.505 29.460 0.027 0.000 1.142 7 W HN 0.070 nan 8.180 nan 0.000 0.512 8 Q N 0.241 120.210 119.800 0.282 0.000 2.170 8 Q HA -0.134 1.223 4.340 -4.971 0.000 0.203 8 Q C 2.181 178.294 176.000 0.188 0.000 0.976 8 Q CA 1.270 57.194 55.803 0.201 0.000 0.858 8 Q CB -0.907 27.912 28.738 0.135 0.000 0.907 8 Q HN 0.464 nan 8.270 nan 0.000 0.433 9 L N -0.608 120.699 121.223 0.141 0.000 2.046 9 L HA -0.165 1.193 4.340 -4.971 0.000 0.208 9 L C 2.364 179.372 176.870 0.230 0.000 1.077 9 L CA 0.780 55.704 54.840 0.140 0.000 0.747 9 L CB -0.574 41.521 42.059 0.059 0.000 0.896 9 L HN 0.024 nan 8.230 nan 0.000 0.432 10 V N 0.147 120.195 119.914 0.225 0.000 2.343 10 V HA -0.288 0.850 4.120 -4.971 0.000 0.247 10 V C 2.339 178.625 176.094 0.320 0.000 1.051 10 V CA 1.692 64.161 62.300 0.282 0.000 1.036 10 V CB -0.318 31.663 31.823 0.262 0.000 0.654 10 V HN 0.354 nan 8.190 nan 0.000 0.451 11 L N -0.972 120.427 121.223 0.293 0.000 2.156 11 L HA -0.130 1.228 4.340 -4.971 0.000 0.208 11 L C 2.507 179.519 176.870 0.237 0.000 1.095 11 L CA 1.581 56.574 54.840 0.255 0.000 0.770 11 L CB -0.706 41.468 42.059 0.193 0.000 0.914 11 L HN 0.446 nan 8.230 nan 0.000 0.439 12 H N -0.505 118.648 119.070 0.138 0.000 2.321 12 H HA -0.175 1.399 4.556 -4.971 0.000 0.300 12 H C 2.186 177.545 175.328 0.051 0.000 1.087 12 H CA 1.976 58.074 56.048 0.083 0.000 1.319 12 H CB 0.052 29.859 29.762 0.074 0.000 1.379 12 H HN 0.021 nan 8.280 nan 0.000 0.501 13 V N 0.333 120.367 119.914 0.199 0.000 2.626 13 V HA -0.179 0.958 4.120 -4.971 0.000 0.252 13 V C 2.020 178.045 176.094 -0.114 0.000 1.067 13 V CA 1.593 63.906 62.300 0.022 0.000 1.081 13 V CB -0.550 31.374 31.823 0.169 0.000 0.686 13 V HN 0.670 nan 8.190 nan 0.000 0.468 14 W N 0.286 121.523 121.300 -0.106 0.000 2.388 14 W HA -0.155 1.516 4.660 -4.981 0.000 0.294 14 W C 2.362 178.768 176.519 -0.188 0.000 1.212 14 W CA 1.518 58.779 57.345 -0.141 0.000 1.271 14 W CB -0.265 29.155 29.460 -0.066 0.000 1.126 14 W HN 0.409 nan 8.180 nan 0.000 0.535 15 A N 0.850 123.629 122.820 -0.070 0.000 1.940 15 A HA -0.258 1.079 4.320 -4.971 0.000 0.219 15 A C 1.944 179.347 177.584 -0.302 0.000 1.176 15 A CA 2.067 54.003 52.037 -0.168 0.000 0.631 15 A CB -0.699 18.204 19.000 -0.162 0.000 0.814 15 A HN 0.331 nan 8.150 nan 0.000 0.446 16 K N -0.530 119.622 120.400 -0.414 0.000 2.097 16 K HA -0.038 1.300 4.320 -4.971 0.000 0.205 16 K C 1.830 178.104 176.600 -0.543 0.000 1.050 16 K CA 1.259 57.263 56.287 -0.471 0.000 0.938 16 K CB -0.381 31.662 32.500 -0.762 0.000 0.718 16 K HN 0.309 nan 8.250 nan 0.000 0.442 17 V N 2.156 121.550 119.914 -0.868 0.000 2.332 17 V HA -0.246 0.891 4.120 -4.971 0.000 0.248 17 V C 1.813 177.428 176.094 -0.798 0.000 1.055 17 V CA 1.833 63.332 62.300 -1.335 0.000 1.038 17 V CB -0.435 30.331 31.823 -1.761 0.000 0.651 17 V HN 0.346 nan 8.190 nan 0.000 0.450 18 E N -0.160 119.704 120.200 -0.560 0.000 2.478 18 E HA -0.003 1.364 4.350 -4.971 0.000 0.198 18 E C 2.089 178.582 176.600 -0.179 0.000 1.046 18 E CA 0.731 56.953 56.400 -0.297 0.000 0.870 18 E CB -0.131 29.469 29.700 -0.166 0.000 0.818 18 E HN 0.625 nan 8.360 nan 0.000 0.527 19 A N 1.187 123.900 122.820 -0.178 0.000 2.119 19 A HA -0.076 1.262 4.320 -4.971 0.000 0.216 19 A C 0.840 178.405 177.584 -0.031 0.000 1.152 19 A CA 0.735 52.723 52.037 -0.081 0.000 0.708 19 A CB 0.412 19.375 19.000 -0.062 0.000 0.805 19 A HN 0.088 nan 8.150 nan 0.000 0.460 20 D N -1.296 119.096 120.400 -0.013 0.000 2.934 20 D HA 0.258 1.915 4.640 -4.971 0.000 0.249 20 D C 0.600 176.955 176.300 0.092 0.000 1.293 20 D CA -0.213 53.822 54.000 0.058 0.000 0.812 20 D CB 0.243 41.101 40.800 0.097 0.000 1.439 20 D HN -0.131 nan 8.370 nan 0.000 0.555 21 V N 1.583 121.485 119.914 -0.020 0.000 2.270 21 V HA -0.142 0.995 4.120 -4.971 0.000 0.245 21 V C 2.641 178.737 176.094 0.005 0.000 1.043 21 V CA 2.204 64.470 62.300 -0.057 0.000 1.014 21 V CB -0.706 31.083 31.823 -0.057 0.000 0.645 21 V HN 0.558 nan 8.190 nan 0.000 0.447 22 A N 0.518 123.343 122.820 0.009 0.000 1.908 22 A HA -0.126 1.212 4.320 -4.971 0.000 0.218 22 A C 2.395 179.980 177.584 0.001 0.000 1.181 22 A CA 2.110 54.152 52.037 0.009 0.000 0.627 22 A CB -1.236 17.770 19.000 0.010 0.000 0.818 22 A HN 0.544 nan 8.150 nan 0.000 0.445 23 G N -1.375 107.423 108.800 -0.003 0.000 2.404 23 G HA2 -0.198 0.780 3.960 -4.971 0.000 0.215 23 G HA3 -0.198 0.780 3.960 -4.971 0.000 0.215 23 G C 1.368 176.206 174.900 -0.104 0.000 1.174 23 G CA 1.222 46.286 45.100 -0.060 0.000 0.780 23 G HN 0.675 nan 8.290 nan 0.000 0.537 24 H N 0.263 119.266 119.070 -0.111 0.000 2.319 24 H HA -0.029 1.542 4.556 -4.974 0.000 0.299 24 H C 2.834 178.092 175.328 -0.117 0.000 1.092 24 H CA 1.622 57.588 56.048 -0.136 0.000 1.302 24 H CB -0.335 29.308 29.762 -0.198 0.000 1.373 24 H HN 0.364 nan 8.280 nan 0.000 0.497 25 G N -0.161 108.652 108.800 0.023 0.000 2.418 25 G HA2 -0.270 0.707 3.960 -4.971 0.000 0.217 25 G HA3 -0.270 0.707 3.960 -4.971 0.000 0.217 25 G C 1.492 176.356 174.900 -0.060 0.000 1.158 25 G CA 0.751 45.837 45.100 -0.022 0.000 0.771 25 G HN 0.404 nan 8.290 nan 0.000 0.545 26 Q N 0.028 119.797 119.800 -0.053 0.000 2.046 26 Q HA -0.078 1.279 4.340 -4.971 0.000 0.200 26 Q C 2.322 178.267 176.000 -0.093 0.000 0.975 26 Q CA 1.382 57.146 55.803 -0.065 0.000 0.836 26 Q CB -0.097 28.614 28.738 -0.043 0.000 0.896 26 Q HN 0.294 nan 8.270 nan 0.000 0.428 27 D N 0.572 120.915 120.400 -0.095 0.000 2.116 27 D HA -0.170 1.487 4.640 -4.971 0.000 0.193 27 D C 1.771 178.016 176.300 -0.092 0.000 0.998 27 D CA 1.127 55.069 54.000 -0.097 0.000 0.836 27 D CB -0.157 40.564 40.800 -0.131 0.000 0.951 27 D HN 0.236 nan 8.370 nan 0.000 0.449 28 I N 0.210 120.726 120.570 -0.091 0.000 2.202 28 I HA -0.205 0.982 4.170 -4.971 0.000 0.242 28 I C 2.417 178.407 176.117 -0.212 0.000 1.091 28 I CA 0.601 61.845 61.300 -0.092 0.000 1.368 28 I CB -0.102 37.871 38.000 -0.044 0.000 1.058 28 I HN -0.005 nan 8.210 nan 0.000 0.410 29 L N 0.328 121.366 121.223 -0.307 0.000 2.046 29 L HA -0.227 1.131 4.340 -4.971 0.000 0.208 29 L C 2.563 179.002 176.870 -0.719 0.000 1.077 29 L CA 1.559 55.997 54.840 -0.669 0.000 0.747 29 L CB -0.478 41.209 42.059 -0.621 0.000 0.896 29 L HN 0.233 nan 8.230 nan 0.000 0.432 30 I N -0.334 120.051 120.570 -0.307 0.000 2.163 30 I HA -0.336 0.852 4.170 -4.971 0.000 0.243 30 I C 2.819 178.860 176.117 -0.127 0.000 1.085 30 I CA 1.185 62.406 61.300 -0.131 0.000 1.347 30 I CB -0.278 37.686 38.000 -0.060 0.000 1.044 30 I HN 0.229 nan 8.210 nan 0.000 0.408 31 R N 1.285 121.703 120.500 -0.137 0.000 2.083 31 R HA -0.223 1.134 4.340 -4.971 0.000 0.237 31 R C 2.175 178.400 176.300 -0.125 0.000 1.137 31 R CA 1.761 57.793 56.100 -0.113 0.000 0.951 31 R CB -0.896 29.363 30.300 -0.069 0.000 0.851 31 R HN 0.290 nan 8.270 nan 0.000 0.434 32 L N -0.256 120.856 121.223 -0.185 0.000 1.989 32 L HA -0.117 1.240 4.340 -4.971 0.000 0.211 32 L C 1.897 178.755 176.870 -0.021 0.000 1.071 32 L CA 1.920 56.679 54.840 -0.135 0.000 0.749 32 L CB -0.762 41.123 42.059 -0.291 0.000 0.890 32 L HN 0.187 nan 8.230 nan 0.000 0.431 33 F N 0.081 120.017 119.950 -0.023 0.000 2.234 33 F HA -0.076 1.373 4.527 -5.130 0.000 0.299 33 F C 2.350 178.116 175.800 -0.056 0.000 1.087 33 F CA 0.867 58.854 58.000 -0.022 0.000 1.340 33 F CB -0.996 37.976 39.000 -0.046 0.000 1.031 33 F HN 0.112 nan 8.300 nan 0.000 0.500 34 K N -0.262 120.179 120.400 0.070 0.000 2.116 34 K HA 0.012 1.349 4.320 -4.971 0.000 0.203 34 K C 2.182 178.710 176.600 -0.120 0.000 1.052 34 K CA 1.030 57.303 56.287 -0.023 0.000 0.952 34 K CB -0.619 31.853 32.500 -0.046 0.000 0.729 34 K HN 0.143 nan 8.250 nan 0.000 0.446 35 S N 0.183 115.771 115.700 -0.188 0.000 2.383 35 S HA -0.076 1.411 4.470 -4.971 0.000 0.227 35 S C 0.646 174.807 174.600 -0.731 0.000 1.026 35 S CA 0.902 58.847 58.200 -0.424 0.000 0.981 35 S CB -0.054 62.918 63.200 -0.380 0.000 0.818 35 S HN 0.319 nan 8.310 nan 0.000 0.472 36 H N -0.163 118.800 119.070 -0.178 0.000 2.439 36 H HA 0.234 1.805 4.556 -4.975 0.000 0.228 36 H C -2.275 173.015 175.328 -0.063 0.000 1.423 36 H CA -1.567 54.337 56.048 -0.241 0.000 1.386 36 H CB 0.769 30.233 29.762 -0.497 0.000 1.641 36 H HN 0.245 nan 8.280 nan 0.000 0.508 37 P HA -0.161 nan 4.420 nan 0.000 0.222 37 P C 1.495 178.828 177.300 0.055 0.000 1.147 37 P CA 0.934 64.066 63.100 0.053 0.000 0.790 37 P CB 0.404 32.108 31.700 0.007 0.000 0.780 38 E N 0.779 121.009 120.200 0.050 0.000 2.204 38 E HA -0.164 1.203 4.350 -4.971 0.000 0.195 38 E C 1.450 178.094 176.600 0.072 0.000 0.990 38 E CA 2.009 58.448 56.400 0.065 0.000 0.821 38 E CB -1.562 28.191 29.700 0.087 0.000 0.750 38 E HN 0.322 nan 8.360 nan 0.000 0.477 39 T N -0.404 114.177 114.554 0.044 0.000 2.915 39 T HA -0.026 1.341 4.350 -4.971 0.000 0.269 39 T C 2.209 176.930 174.700 0.035 0.000 1.071 39 T CA 0.657 62.735 62.100 -0.036 0.000 1.132 39 T CB -0.454 68.393 68.868 -0.034 0.000 0.878 39 T HN 0.115 nan 8.240 nan 0.000 0.479 40 L N 1.535 122.832 121.223 0.122 0.000 2.083 40 L HA -0.106 1.251 4.340 -4.971 0.000 0.209 40 L C 3.106 180.007 176.870 0.052 0.000 1.083 40 L CA 1.924 56.809 54.840 0.075 0.000 0.752 40 L CB -0.512 41.485 42.059 -0.103 0.000 0.899 40 L HN 0.540 nan 8.230 nan 0.000 0.433 41 E N -0.127 120.073 120.200 0.001 0.000 2.150 41 E HA -0.233 1.134 4.350 -4.971 0.000 0.193 41 E C 1.506 178.081 176.600 -0.043 0.000 0.985 41 E CA 0.833 57.232 56.400 -0.002 0.000 0.814 41 E CB -0.280 29.425 29.700 0.008 0.000 0.752 41 E HN 0.450 nan 8.360 nan 0.000 0.466 42 K N 0.392 120.698 120.400 -0.156 0.000 2.555 42 K HA 0.074 1.411 4.320 -4.971 0.000 0.193 42 K C -0.321 176.082 176.600 -0.328 0.000 1.032 42 K CA 0.298 56.428 56.287 -0.262 0.000 1.004 42 K CB -0.027 32.300 32.500 -0.288 0.000 0.804 42 K HN 0.145 nan 8.250 nan 0.000 0.496 43 F N 0.484 120.504 119.950 0.117 0.000 2.359 43 F HA 0.126 5.071 4.527 0.697 0.000 0.369 43 F C 0.638 176.411 175.800 -0.045 0.000 1.084 43 F CA -1.047 56.998 58.000 0.075 0.000 1.096 43 F CB 1.254 40.412 39.000 0.263 0.000 1.335 43 F HN -0.108 nan 8.300 nan 0.000 0.457 44 D N 0.929 121.381 120.400 0.087 0.000 2.191 44 D HA -0.227 1.430 4.640 -4.971 0.000 0.195 44 D C 2.073 178.338 176.300 -0.058 0.000 1.003 44 D CA 1.698 55.699 54.000 0.000 0.000 0.867 44 D CB 0.068 40.851 40.800 -0.028 0.000 0.926 44 D HN 0.368 nan 8.370 nan 0.000 0.450 45 R N -1.528 118.828 120.500 -0.241 0.000 2.300 45 R HA 0.157 1.514 4.340 -4.971 0.000 0.199 45 R C 0.518 176.670 176.300 -0.247 0.000 0.920 45 R CA 0.304 56.196 56.100 -0.346 0.000 1.046 45 R CB 0.267 30.225 30.300 -0.570 0.000 0.984 45 R HN 0.147 nan 8.270 nan 0.000 0.493 46 F N -0.556 119.449 119.950 0.091 0.000 2.746 46 F HA 0.177 1.448 4.527 -5.426 0.000 0.313 46 F C 1.483 177.165 175.800 -0.197 0.000 1.095 46 F CA -0.249 57.674 58.000 -0.128 0.000 1.224 46 F CB 0.141 38.938 39.000 -0.338 0.000 1.060 46 F HN -0.077 nan 8.300 nan 0.000 0.584 47 K N 0.965 121.448 120.400 0.138 0.000 2.442 47 K HA -0.187 1.150 4.320 -4.971 0.000 0.198 47 K C 1.562 178.199 176.600 0.062 0.000 1.044 47 K CA 1.865 58.196 56.287 0.073 0.000 0.948 47 K CB -0.807 31.744 32.500 0.085 0.000 0.762 47 K HN 0.430 nan 8.250 nan 0.000 0.472 48 H N 0.729 119.813 119.070 0.024 0.000 2.548 48 H HA 0.127 1.697 4.556 -4.976 0.000 0.268 48 H C 0.215 175.557 175.328 0.023 0.000 0.975 48 H CA -0.137 55.923 56.048 0.020 0.000 1.195 48 H CB -0.323 29.451 29.762 0.020 0.000 1.397 48 H HN 0.125 nan 8.280 nan 0.000 0.572 49 L N 1.935 122.952 121.223 -0.343 0.000 2.281 49 L HA 0.197 1.554 4.340 -4.971 0.000 0.285 49 L C 0.716 177.522 176.870 -0.107 0.000 1.074 49 L CA -0.312 54.383 54.840 -0.242 0.000 0.817 49 L CB 1.413 43.300 42.059 -0.286 0.000 1.168 49 L HN -0.030 nan 8.230 nan 0.000 0.434 50 K N 0.554 120.926 120.400 -0.048 0.000 2.273 50 K HA 0.107 1.444 4.320 -4.971 0.000 0.206 50 K C 0.787 177.381 176.600 -0.010 0.000 1.072 50 K CA 0.441 56.715 56.287 -0.022 0.000 0.953 50 K CB 0.317 32.814 32.500 -0.005 0.000 1.043 50 K HN 0.731 nan 8.250 nan 0.000 0.477 51 T N -1.255 113.296 114.554 -0.005 0.000 2.902 51 T HA 0.189 1.556 4.350 -4.971 0.000 0.280 51 T C 1.086 175.789 174.700 0.004 0.000 0.992 51 T CA -0.626 61.474 62.100 0.000 0.000 1.015 51 T CB 1.687 70.557 68.868 0.003 0.000 1.044 51 T HN 0.223 nan 8.240 nan 0.000 0.520 52 E N 0.727 120.929 120.200 0.004 0.000 2.110 52 E HA -0.127 1.240 4.350 -4.971 0.000 0.193 52 E C 2.275 178.879 176.600 0.006 0.000 0.988 52 E CA 1.167 57.570 56.400 0.006 0.000 0.804 52 E CB -0.603 29.095 29.700 -0.002 0.000 0.745 52 E HN 0.802 nan 8.360 nan 0.000 0.458 53 A N 1.190 124.013 122.820 0.004 0.000 1.873 53 A HA -0.301 1.036 4.320 -4.971 0.000 0.218 53 A C 2.003 179.596 177.584 0.014 0.000 1.193 53 A CA 2.015 54.057 52.037 0.007 0.000 0.629 53 A CB -0.731 18.273 19.000 0.008 0.000 0.826 53 A HN 0.381 nan 8.150 nan 0.000 0.447 54 E N -0.907 119.302 120.200 0.015 0.000 2.077 54 E HA -0.194 1.173 4.350 -4.971 0.000 0.193 54 E C 2.140 178.750 176.600 0.018 0.000 0.989 54 E CA 1.580 57.992 56.400 0.020 0.000 0.800 54 E CB -0.254 29.452 29.700 0.009 0.000 0.746 54 E HN 0.696 nan 8.360 nan 0.000 0.452 55 M N 0.220 119.827 119.600 0.013 0.000 2.175 55 M HA -0.147 1.350 4.480 -4.971 0.000 0.264 55 M C 2.086 178.404 176.300 0.031 0.000 1.063 55 M CA 1.358 56.674 55.300 0.028 0.000 1.119 55 M CB -0.085 32.545 32.600 0.051 0.000 1.377 55 M HN -0.101 nan 8.290 nan 0.000 0.415 56 K N 0.315 120.727 120.400 0.019 0.000 2.211 56 K HA -0.026 1.312 4.320 -4.971 0.000 0.203 56 K C 1.863 178.477 176.600 0.024 0.000 1.050 56 K CA 1.255 57.550 56.287 0.013 0.000 0.945 56 K CB -0.097 32.404 32.500 0.002 0.000 0.732 56 K HN 0.290 nan 8.250 nan 0.000 0.451 57 A N 0.507 123.347 122.820 0.033 0.000 2.178 57 A HA 0.034 1.371 4.320 -4.971 0.000 0.211 57 A C 0.965 178.588 177.584 0.065 0.000 1.157 57 A CA 0.024 52.086 52.037 0.042 0.000 0.780 57 A CB 0.133 19.158 19.000 0.041 0.000 0.828 57 A HN 0.149 nan 8.150 nan 0.000 0.476 58 S N 0.020 115.767 115.700 0.079 0.000 2.488 58 S HA 0.151 1.638 4.470 -4.971 0.000 0.278 58 S C 0.981 175.657 174.600 0.127 0.000 1.259 58 S CA -0.012 58.262 58.200 0.124 0.000 1.061 58 S CB 0.825 64.109 63.200 0.139 0.000 0.910 58 S HN 0.451 nan 8.310 nan 0.000 0.491 59 E N 3.697 123.975 120.200 0.130 0.000 2.107 59 E HA -0.093 1.274 4.350 -4.971 0.000 0.191 59 E C 1.207 177.907 176.600 0.167 0.000 0.982 59 E CA 1.553 58.026 56.400 0.121 0.000 0.809 59 E CB -0.049 29.706 29.700 0.093 0.000 0.756 59 E HN 0.770 nan 8.360 nan 0.000 0.459 60 D N 0.197 120.728 120.400 0.217 0.000 2.104 60 D HA -0.177 1.480 4.640 -4.971 0.000 0.194 60 D C 2.061 178.630 176.300 0.448 0.000 0.994 60 D CA 1.028 55.203 54.000 0.292 0.000 0.830 60 D CB -0.194 40.785 40.800 0.298 0.000 0.959 60 D HN 0.261 nan 8.370 nan 0.000 0.452 61 L N 0.915 122.375 121.223 0.395 0.000 2.027 61 L HA -0.157 1.200 4.340 -4.971 0.000 0.206 61 L C 2.432 179.404 176.870 0.170 0.000 1.074 61 L CA 1.365 56.361 54.840 0.260 0.000 0.745 61 L CB -0.106 42.020 42.059 0.111 0.000 0.898 61 L HN -0.115 nan 8.230 nan 0.000 0.433 62 K N 0.007 120.489 120.400 0.136 0.000 2.032 62 K HA -0.243 1.094 4.320 -4.971 0.000 0.209 62 K C 2.154 178.818 176.600 0.107 0.000 1.048 62 K CA 1.762 58.102 56.287 0.089 0.000 0.927 62 K CB -0.014 32.528 32.500 0.070 0.000 0.712 62 K HN 0.275 nan 8.250 nan 0.000 0.441 63 K N -0.835 119.655 120.400 0.150 0.000 2.057 63 K HA -0.193 1.144 4.320 -4.971 0.000 0.207 63 K C 2.216 178.923 176.600 0.178 0.000 1.049 63 K CA 1.630 58.004 56.287 0.145 0.000 0.931 63 K CB -0.246 32.345 32.500 0.152 0.000 0.714 63 K HN 0.269 nan 8.250 nan 0.000 0.440 64 H N -0.004 119.171 119.070 0.175 0.000 2.428 64 H HA -0.008 1.605 4.556 -4.904 0.000 0.296 64 H C 1.950 177.347 175.328 0.115 0.000 1.062 64 H CA 1.577 57.742 56.048 0.195 0.000 1.350 64 H CB -0.348 29.650 29.762 0.395 0.000 1.403 64 H HN 0.266 nan 8.280 nan 0.000 0.533 65 G N -0.326 108.501 108.800 0.045 0.000 2.442 65 G HA2 -0.232 0.746 3.960 -4.971 0.000 0.219 65 G HA3 -0.232 0.746 3.960 -4.971 0.000 0.219 65 G C 1.811 176.685 174.900 -0.043 0.000 1.141 65 G CA 1.150 46.227 45.100 -0.038 0.000 0.763 65 G HN 0.367 nan 8.290 nan 0.000 0.554 66 V N 0.869 120.776 119.914 -0.012 0.000 2.343 66 V HA -0.181 0.956 4.120 -4.971 0.000 0.247 66 V C 3.145 179.224 176.094 -0.024 0.000 1.051 66 V CA 2.336 64.633 62.300 -0.005 0.000 1.036 66 V CB -0.874 30.959 31.823 0.018 0.000 0.654 66 V HN 0.388 nan 8.190 nan 0.000 0.451 67 T N -0.029 114.482 114.554 -0.073 0.000 2.674 67 T HA -0.176 1.191 4.350 -4.971 0.000 0.265 67 T C 1.977 176.611 174.700 -0.110 0.000 1.039 67 T CA 1.730 63.775 62.100 -0.091 0.000 1.150 67 T CB -0.286 68.505 68.868 -0.129 0.000 0.864 67 T HN 0.256 nan 8.240 nan 0.000 0.427 68 V N 1.585 121.367 119.914 -0.219 0.000 2.252 68 V HA -0.157 0.980 4.120 -4.971 0.000 0.249 68 V C 2.487 178.584 176.094 0.005 0.000 1.056 68 V CA 1.680 63.916 62.300 -0.107 0.000 1.022 68 V CB -0.639 31.114 31.823 -0.116 0.000 0.641 68 V HN 0.446 nan 8.190 nan 0.000 0.445 69 L N -0.769 120.484 121.223 0.049 0.000 2.217 69 L HA -0.102 1.256 4.340 -4.971 0.000 0.211 69 L C 2.543 179.554 176.870 0.234 0.000 1.107 69 L CA 1.484 56.447 54.840 0.205 0.000 0.783 69 L CB -0.852 41.292 42.059 0.142 0.000 0.919 69 L HN 0.364 nan 8.230 nan 0.000 0.442 70 T N -0.269 114.350 114.554 0.109 0.000 2.777 70 T HA -0.095 1.272 4.350 -4.971 0.000 0.266 70 T C 1.863 176.588 174.700 0.041 0.000 1.040 70 T CA 1.343 63.498 62.100 0.091 0.000 1.141 70 T CB -0.375 68.523 68.868 0.050 0.000 0.868 70 T HN 0.530 nan 8.240 nan 0.000 0.444 71 G N 1.286 110.093 108.800 0.011 0.000 2.402 71 G HA2 -0.108 0.869 3.960 -4.971 0.000 0.216 71 G HA3 -0.108 0.869 3.960 -4.971 0.000 0.216 71 G C 1.515 176.345 174.900 -0.117 0.000 1.162 71 G CA 0.552 45.639 45.100 -0.022 0.000 0.777 71 G HN 0.391 nan 8.290 nan 0.000 0.539 72 L N 1.574 122.700 121.223 -0.162 0.000 2.056 72 L HA 0.194 1.552 4.340 -4.971 0.000 0.207 72 L C 2.790 179.323 176.870 -0.562 0.000 1.078 72 L CA 2.261 56.861 54.840 -0.401 0.000 0.749 72 L CB -1.005 40.833 42.059 -0.369 0.000 0.901 72 L HN 0.160 nan 8.230 nan 0.000 0.433 73 G N -1.035 107.499 108.800 -0.444 0.000 2.442 73 G HA2 -0.269 0.709 3.960 -4.971 0.000 0.219 73 G HA3 -0.269 0.709 3.960 -4.971 0.000 0.219 73 G C 1.614 176.294 174.900 -0.366 0.000 1.141 73 G CA 0.833 45.533 45.100 -0.665 0.000 0.763 73 G HN 0.635 nan 8.290 nan 0.000 0.554 74 A N 0.639 123.348 122.820 -0.185 0.000 1.908 74 A HA 0.022 1.359 4.320 -4.971 0.000 0.218 74 A C 2.402 179.898 177.584 -0.146 0.000 1.181 74 A CA 1.357 53.321 52.037 -0.121 0.000 0.627 74 A CB -0.328 18.636 19.000 -0.060 0.000 0.818 74 A HN 0.392 nan 8.150 nan 0.000 0.445 75 I N -0.523 119.929 120.570 -0.196 0.000 2.233 75 I HA -0.210 0.977 4.170 -4.971 0.000 0.243 75 I C 2.345 178.367 176.117 -0.159 0.000 1.093 75 I CA 0.911 62.120 61.300 -0.152 0.000 1.380 75 I CB -0.263 37.592 38.000 -0.240 0.000 1.067 75 I HN 0.280 nan 8.210 nan 0.000 0.413 76 L N 0.469 121.510 121.223 -0.303 0.000 2.079 76 L HA -0.234 1.123 4.340 -4.971 0.000 0.210 76 L C 2.411 179.139 176.870 -0.237 0.000 1.081 76 L CA 1.516 56.210 54.840 -0.244 0.000 0.752 76 L CB -0.574 41.199 42.059 -0.478 0.000 0.896 76 L HN 0.187 nan 8.230 nan 0.000 0.433 77 K N -0.188 120.068 120.400 -0.240 0.000 2.280 77 K HA -0.134 1.204 4.320 -4.971 0.000 0.202 77 K C 1.798 178.265 176.600 -0.222 0.000 1.047 77 K CA 0.745 56.921 56.287 -0.185 0.000 0.942 77 K CB 0.055 32.481 32.500 -0.122 0.000 0.739 77 K HN 0.119 nan 8.250 nan 0.000 0.457 78 K N 0.928 121.196 120.400 -0.219 0.000 2.439 78 K HA -0.014 1.324 4.320 -4.971 0.000 0.197 78 K C -0.005 176.349 176.600 -0.411 0.000 1.041 78 K CA 0.444 56.605 56.287 -0.211 0.000 0.970 78 K CB 0.023 32.476 32.500 -0.078 0.000 0.773 78 K HN 0.121 nan 8.250 nan 0.000 0.479 79 K N -0.037 119.875 120.400 -0.813 0.000 3.257 79 K HA -0.249 1.088 4.320 -4.971 0.000 0.270 79 K C 0.684 176.526 176.600 -1.263 0.000 0.984 79 K CA 0.273 55.405 56.287 -1.925 0.000 0.739 79 K CB -1.982 29.580 32.500 -1.564 0.000 1.351 79 K HN 0.514 nan 8.250 nan 0.000 0.463 80 G N -0.089 108.290 108.800 -0.702 0.000 2.268 80 G HA2 -0.295 0.682 3.960 -4.971 0.000 0.240 80 G HA3 -0.295 0.682 3.960 -4.971 0.000 0.240 80 G C -0.049 174.295 174.900 -0.927 0.000 1.010 80 G CA 0.230 45.021 45.100 -0.514 0.000 0.618 80 G HN 0.574 nan 8.290 nan 0.000 0.516 81 H N 1.511 120.296 119.070 -0.475 0.000 2.640 81 H HA 0.268 1.841 4.556 -4.971 0.000 0.220 81 H C 1.150 176.365 175.328 -0.189 0.000 1.852 81 H CA 0.742 56.604 56.048 -0.310 0.000 1.275 81 H CB -0.680 28.957 29.762 -0.209 0.000 1.675 81 H HN 0.854 nan 8.280 nan 0.000 0.523 82 H N -1.063 118.019 119.070 0.019 0.000 2.662 82 H HA 0.170 1.746 4.556 -4.967 0.000 0.268 82 H C 1.137 176.487 175.328 0.037 0.000 1.152 82 H CA -0.260 55.797 56.048 0.015 0.000 1.072 82 H CB 0.858 30.625 29.762 0.008 0.000 1.660 82 H HN 0.211 nan 8.280 nan 0.000 0.584 83 E N 2.283 122.621 120.200 0.229 0.000 2.097 83 E HA -0.169 1.198 4.350 -4.971 0.000 0.196 83 E C 2.141 178.813 176.600 0.120 0.000 1.000 83 E CA 1.446 57.954 56.400 0.179 0.000 0.804 83 E CB 0.051 29.817 29.700 0.110 0.000 0.740 83 E HN 0.616 nan 8.360 nan 0.000 0.454 84 A N 0.741 123.617 122.820 0.094 0.000 1.933 84 A HA -0.183 1.154 4.320 -4.971 0.000 0.218 84 A C 1.903 179.525 177.584 0.064 0.000 1.175 84 A CA 1.752 53.827 52.037 0.064 0.000 0.628 84 A CB -0.326 18.701 19.000 0.045 0.000 0.814 84 A HN 0.162 nan 8.150 nan 0.000 0.444 85 E N -1.065 119.181 120.200 0.076 0.000 2.442 85 E HA 0.146 1.513 4.350 -4.971 0.000 0.195 85 E C 1.674 178.313 176.600 0.066 0.000 1.030 85 E CA 0.341 56.776 56.400 0.059 0.000 0.869 85 E CB 0.092 29.818 29.700 0.043 0.000 0.857 85 E HN 0.643 nan 8.360 nan 0.000 0.505 86 L N -0.093 121.177 121.223 0.079 0.000 2.388 86 L HA 0.158 1.515 4.340 -4.971 0.000 0.209 86 L C 2.033 178.948 176.870 0.076 0.000 1.061 86 L CA 0.536 55.419 54.840 0.071 0.000 0.834 86 L CB 0.069 42.137 42.059 0.014 0.000 1.029 86 L HN -0.078 nan 8.230 nan 0.000 0.473 87 K N 0.697 121.140 120.400 0.072 0.000 2.009 87 K HA -0.123 1.215 4.320 -4.971 0.000 0.210 87 K C -0.666 175.969 176.600 0.058 0.000 1.049 87 K CA 1.967 58.289 56.287 0.058 0.000 0.929 87 K CB -1.173 31.357 32.500 0.049 0.000 0.714 87 K HN 0.184 nan 8.250 nan 0.000 0.440 88 P HA -0.208 nan 4.420 nan 0.000 0.214 88 P C 1.490 178.853 177.300 0.106 0.000 1.169 88 P CA 1.335 64.476 63.100 0.069 0.000 0.908 88 P CB -0.085 31.654 31.700 0.065 0.000 0.791 89 L N -1.134 120.168 121.223 0.131 0.000 2.043 89 L HA -0.224 1.133 4.340 -4.971 0.000 0.212 89 L C 2.194 179.207 176.870 0.239 0.000 1.075 89 L CA 2.205 57.167 54.840 0.203 0.000 0.752 89 L CB -1.098 41.065 42.059 0.172 0.000 0.891 89 L HN -0.098 nan 8.230 nan 0.000 0.432 90 A N -0.834 122.074 122.820 0.147 0.000 1.835 90 A HA -0.314 1.023 4.320 -4.971 0.000 0.215 90 A C 2.282 179.880 177.584 0.024 0.000 1.199 90 A CA 1.929 54.049 52.037 0.138 0.000 0.615 90 A CB -0.911 18.152 19.000 0.106 0.000 0.838 90 A HN 0.615 nan 8.150 nan 0.000 0.444 91 Q N -0.006 119.786 119.800 -0.013 0.000 2.226 91 Q HA -0.168 1.189 4.340 -4.971 0.000 0.204 91 Q C 2.215 178.195 176.000 -0.033 0.000 0.975 91 Q CA 1.915 57.674 55.803 -0.074 0.000 0.866 91 Q CB -0.187 28.523 28.738 -0.046 0.000 0.915 91 Q HN 0.813 nan 8.270 nan 0.000 0.440 92 S N -1.005 114.728 115.700 0.055 0.000 2.368 92 S HA -0.191 1.296 4.470 -4.971 0.000 0.224 92 S C 1.457 176.072 174.600 0.026 0.000 1.029 92 S CA 1.369 59.600 58.200 0.052 0.000 0.988 92 S CB -0.399 62.858 63.200 0.095 0.000 0.838 92 S HN 0.551 nan 8.310 nan 0.000 0.462 93 H N 1.318 120.426 119.070 0.063 0.000 2.428 93 H HA 0.415 1.975 4.556 -4.993 0.000 0.296 93 H C 2.435 177.792 175.328 0.048 0.000 1.062 93 H CA 1.137 57.262 56.048 0.129 0.000 1.350 93 H CB -0.473 29.445 29.762 0.260 0.000 1.403 93 H HN 0.576 nan 8.280 nan 0.000 0.533 94 A N 0.147 122.902 122.820 -0.109 0.000 1.841 94 A HA -0.177 1.160 4.320 -4.971 0.000 0.214 94 A C 2.478 179.969 177.584 -0.155 0.000 1.195 94 A CA 2.125 53.916 52.037 -0.410 0.000 0.611 94 A CB -1.090 17.415 19.000 -0.824 0.000 0.835 94 A HN 0.554 nan 8.150 nan 0.000 0.443 95 T N -3.043 111.440 114.554 -0.119 0.000 2.867 95 T HA 0.098 1.466 4.350 -4.971 0.000 0.268 95 T C 0.721 175.397 174.700 -0.040 0.000 1.057 95 T CA 1.494 63.551 62.100 -0.071 0.000 1.136 95 T CB -0.100 68.733 68.868 -0.058 0.000 0.874 95 T HN 0.511 nan 8.240 nan 0.000 0.466 99 I N 3.746 124.375 120.570 0.099 0.000 2.379 99 I HA 0.162 1.349 4.170 -4.971 0.000 0.290 99 I C -1.839 174.192 176.117 -0.143 0.000 1.063 99 I CA -2.526 58.777 61.300 0.006 0.000 1.351 99 I CB -0.037 38.150 38.000 0.312 0.000 1.410 99 I HN 0.080 nan 8.210 nan 0.000 0.505 100 P HA 0.106 nan 4.420 nan 0.000 0.269 100 P C 1.191 178.276 177.300 -0.358 0.000 1.209 100 P CA -0.352 62.520 63.100 -0.379 0.000 0.776 100 P CB 1.226 32.657 31.700 -0.448 0.000 0.876 101 I N 2.580 122.922 120.570 -0.380 0.000 2.236 101 I HA -0.311 0.876 4.170 -4.971 0.000 0.249 101 I C 2.405 178.341 176.117 -0.302 0.000 1.102 101 I CA 1.857 62.916 61.300 -0.401 0.000 1.365 101 I CB -0.872 36.852 38.000 -0.460 0.000 1.051 101 I HN 0.512 nan 8.210 nan 0.000 0.420 102 K N -0.805 119.417 120.400 -0.297 0.000 2.152 102 K HA -0.252 1.085 4.320 -4.971 0.000 0.206 102 K C 2.016 178.275 176.600 -0.569 0.000 1.048 102 K CA 1.637 57.694 56.287 -0.382 0.000 0.933 102 K CB -0.805 31.491 32.500 -0.341 0.000 0.721 102 K HN 0.194 nan 8.250 nan 0.000 0.447 103 Y N 1.265 121.236 120.300 -0.548 0.000 2.315 103 Y HA -0.109 1.422 4.550 -5.032 0.000 0.288 103 Y C 2.019 177.790 175.900 -0.215 0.000 1.154 103 Y CA 0.307 58.175 58.100 -0.387 0.000 1.229 103 Y CB -0.567 37.903 38.460 0.016 0.000 0.980 103 Y HN -0.017 nan 8.280 nan 0.000 0.540 104 L N 0.046 121.247 121.223 -0.037 0.000 2.079 104 L HA -0.207 1.151 4.340 -4.971 0.000 0.210 104 L C 2.167 179.028 176.870 -0.015 0.000 1.081 104 L CA 1.665 56.497 54.840 -0.014 0.000 0.752 104 L CB -0.746 41.234 42.059 -0.132 0.000 0.896 104 L HN 0.210 nan 8.230 nan 0.000 0.433 105 E N -1.283 118.832 120.200 -0.141 0.000 2.072 105 E HA -0.200 1.167 4.350 -4.971 0.000 0.191 105 E C 2.139 178.808 176.600 0.115 0.000 0.985 105 E CA 1.062 57.431 56.400 -0.053 0.000 0.801 105 E CB -0.194 29.427 29.700 -0.132 0.000 0.750 105 E HN 0.319 nan 8.360 nan 0.000 0.452 106 F N 0.727 120.659 119.950 -0.030 0.000 2.113 106 F HA -0.096 1.435 4.527 -4.993 0.000 0.297 106 F C 2.300 178.120 175.800 0.034 0.000 1.103 106 F CA 0.440 58.396 58.000 -0.074 0.000 1.248 106 F CB -0.816 37.996 39.000 -0.313 0.000 0.999 106 F HN 0.008 nan 8.300 nan 0.000 0.475 107 I N -0.830 119.884 120.570 0.241 0.000 2.394 107 I HA -0.251 0.936 4.170 -4.971 0.000 0.251 107 I C 2.254 178.470 176.117 0.165 0.000 1.136 107 I CA 0.903 62.306 61.300 0.172 0.000 1.425 107 I CB -0.205 37.891 38.000 0.159 0.000 1.079 107 I HN -0.009 nan 8.210 nan 0.000 0.425 108 S N 0.410 116.215 115.700 0.175 0.000 2.368 108 S HA -0.271 1.216 4.470 -4.971 0.000 0.225 108 S C 1.839 176.545 174.600 0.177 0.000 1.030 108 S CA 1.741 60.045 58.200 0.173 0.000 0.999 108 S CB -0.343 62.954 63.200 0.161 0.000 0.844 108 S HN 0.578 nan 8.310 nan 0.000 0.459 109 E N 1.466 121.777 120.200 0.185 0.000 2.058 109 E HA -0.199 1.168 4.350 -4.971 0.000 0.194 109 E C 2.131 178.839 176.600 0.179 0.000 0.997 109 E CA 1.179 57.690 56.400 0.184 0.000 0.801 109 E CB -0.306 29.519 29.700 0.207 0.000 0.746 109 E HN 0.464 nan 8.360 nan 0.000 0.450 110 A N 1.142 124.054 122.820 0.154 0.000 1.877 110 A HA -0.168 1.170 4.320 -4.971 0.000 0.216 110 A C 2.216 179.882 177.584 0.136 0.000 1.186 110 A CA 1.554 53.661 52.037 0.118 0.000 0.620 110 A CB -0.688 18.342 19.000 0.051 0.000 0.822 110 A HN 0.364 nan 8.150 nan 0.000 0.443 111 I N 0.083 120.733 120.570 0.134 0.000 2.127 111 I HA -0.264 0.924 4.170 -4.971 0.000 0.241 111 I C 2.262 178.457 176.117 0.129 0.000 1.075 111 I CA 1.084 62.461 61.300 0.129 0.000 1.334 111 I CB -0.320 37.782 38.000 0.170 0.000 1.040 111 I HN 0.268 nan 8.210 nan 0.000 0.405 112 I N 0.308 120.999 120.570 0.202 0.000 2.151 112 I HA -0.359 0.828 4.170 -4.971 0.000 0.243 112 I C 2.633 178.912 176.117 0.270 0.000 1.080 112 I CA 2.049 63.527 61.300 0.296 0.000 1.339 112 I CB -1.685 36.505 38.000 0.317 0.000 1.039 112 I HN 0.376 nan 8.210 nan 0.000 0.409 113 H N 1.024 120.183 119.070 0.148 0.000 2.290 113 H HA -0.132 1.441 4.556 -4.972 0.000 0.298 113 H C 2.220 177.608 175.328 0.100 0.000 1.087 113 H CA 2.335 58.460 56.048 0.128 0.000 1.291 113 H CB -0.161 29.644 29.762 0.071 0.000 1.369 113 H HN 0.028 nan 8.280 nan 0.000 0.492 114 V N 0.684 120.635 119.914 0.063 0.000 2.343 114 V HA -0.244 0.893 4.120 -4.971 0.000 0.247 114 V C 2.732 178.745 176.094 -0.135 0.000 1.051 114 V CA 1.803 64.071 62.300 -0.054 0.000 1.036 114 V CB -0.636 31.178 31.823 -0.013 0.000 0.654 114 V HN 0.424 nan 8.190 nan 0.000 0.451 115 L N -0.526 120.604 121.223 -0.156 0.000 2.042 115 L HA -0.238 1.119 4.340 -4.971 0.000 0.210 115 L C 2.623 179.339 176.870 -0.256 0.000 1.076 115 L CA 2.102 56.732 54.840 -0.349 0.000 0.749 115 L CB -0.903 40.535 42.059 -1.036 0.000 0.893 115 L HN 0.513 nan 8.230 nan 0.000 0.432 116 H N -0.748 118.272 119.070 -0.082 0.000 2.326 116 H HA -0.168 1.405 4.556 -4.973 0.000 0.301 116 H C 2.480 177.782 175.328 -0.044 0.000 1.081 116 H CA 1.736 57.892 56.048 0.179 0.000 1.334 116 H CB 0.325 30.207 29.762 0.200 0.000 1.385 116 H HN 0.234 nan 8.280 nan 0.000 0.504 117 S N 0.168 115.726 115.700 -0.236 0.000 2.370 117 S HA -0.133 1.354 4.470 -4.971 0.000 0.226 117 S C 2.223 176.624 174.600 -0.331 0.000 1.033 117 S CA 1.303 59.320 58.200 -0.305 0.000 1.011 117 S CB -0.094 62.928 63.200 -0.297 0.000 0.852 117 S HN 0.498 nan 8.310 nan 0.000 0.457 118 R N -0.785 119.476 120.500 -0.399 0.000 2.200 118 R HA 0.127 1.484 4.340 -4.971 0.000 0.208 118 R C 0.275 176.095 176.300 -0.799 0.000 1.033 118 R CA 0.790 56.512 56.100 -0.630 0.000 1.000 118 R CB 0.057 29.859 30.300 -0.829 0.000 0.906 118 R HN 0.506 nan 8.270 nan 0.000 0.462 119 H N -0.472 118.524 119.070 -0.123 0.000 2.616 119 H HA 0.168 1.741 4.556 -4.973 0.000 0.229 119 H C -2.036 173.281 175.328 -0.019 0.000 1.418 119 H CA -1.635 54.385 56.048 -0.048 0.000 1.248 119 H CB 1.078 30.834 29.762 -0.010 0.000 1.822 119 H HN 0.084 nan 8.280 nan 0.000 0.522 120 P HA -0.067 nan 4.420 nan 0.000 0.219 120 P C 1.729 179.041 177.300 0.020 0.000 1.150 120 P CA 1.015 64.020 63.100 -0.157 0.000 0.814 120 P CB 0.099 31.622 31.700 -0.295 0.000 0.787 121 G N 0.848 109.673 108.800 0.041 0.000 2.471 121 G HA2 -0.201 0.776 3.960 -4.971 0.000 0.219 121 G HA3 -0.201 0.776 3.960 -4.971 0.000 0.219 121 G C 1.303 176.259 174.900 0.092 0.000 1.125 121 G CA 1.031 46.167 45.100 0.060 0.000 0.775 121 G HN 0.411 nan 8.290 nan 0.000 0.548 122 D N -1.138 119.351 120.400 0.149 0.000 2.470 122 D HA 0.028 1.686 4.640 -4.971 0.000 0.238 122 D C 0.454 176.886 176.300 0.220 0.000 1.054 122 D CA -0.587 53.512 54.000 0.165 0.000 0.896 122 D CB -0.328 40.589 40.800 0.195 0.000 1.118 122 D HN 0.124 nan 8.370 nan 0.000 0.497 123 F N 2.716 122.733 119.950 0.111 0.000 2.659 123 F HA 0.455 2.000 4.527 -4.970 0.000 0.360 123 F C 0.916 176.810 175.800 0.156 0.000 1.218 123 F CA -0.652 57.429 58.000 0.134 0.000 1.317 123 F CB 0.008 39.108 39.000 0.167 0.000 1.697 123 F HN -0.074 nan 8.300 nan 0.000 0.637 124 G N 1.090 109.869 108.800 -0.036 0.000 2.531 124 G HA2 0.379 1.356 3.960 -4.971 0.000 0.253 124 G HA3 0.379 1.356 3.960 -4.971 0.000 0.253 124 G C 1.066 175.854 174.900 -0.187 0.000 1.439 124 G CA -0.048 45.022 45.100 -0.051 0.000 1.056 124 G HN 0.533 nan 8.290 nan 0.000 0.555 125 A N -0.618 122.128 122.820 -0.122 0.000 1.940 125 A HA -0.071 1.266 4.320 -4.971 0.000 0.219 125 A C 1.989 179.474 177.584 -0.165 0.000 1.176 125 A CA 2.446 54.399 52.037 -0.139 0.000 0.631 125 A CB -0.546 18.403 19.000 -0.085 0.000 0.814 125 A HN 0.481 nan 8.150 nan 0.000 0.446 126 D N -0.130 120.187 120.400 -0.139 0.000 2.103 126 D HA 0.039 1.697 4.640 -4.971 0.000 0.199 126 D C 2.256 178.457 176.300 -0.164 0.000 0.978 126 D CA 1.581 55.507 54.000 -0.124 0.000 0.829 126 D CB -0.507 40.243 40.800 -0.084 0.000 0.981 126 D HN 0.403 nan 8.370 nan 0.000 0.464 127 A N 0.635 123.328 122.820 -0.212 0.000 1.930 127 A HA -0.213 1.124 4.320 -4.971 0.000 0.217 127 A C 2.118 179.414 177.584 -0.481 0.000 1.175 127 A CA 1.716 53.613 52.037 -0.232 0.000 0.627 127 A CB -0.679 18.255 19.000 -0.111 0.000 0.815 127 A HN 0.256 nan 8.150 nan 0.000 0.443 128 Q N -0.452 118.852 119.800 -0.826 0.000 2.084 128 Q HA -0.104 1.253 4.340 -4.971 0.000 0.202 128 Q C 2.049 177.914 176.000 -0.224 0.000 0.978 128 Q CA 1.732 57.127 55.803 -0.680 0.000 0.844 128 Q CB -0.581 27.826 28.738 -0.552 0.000 0.898 128 Q HN 0.540 nan 8.270 nan 0.000 0.426 129 G N 0.457 109.142 108.800 -0.191 0.000 2.446 129 G HA2 -0.300 0.677 3.960 -4.971 0.000 0.217 129 G HA3 -0.300 0.677 3.960 -4.971 0.000 0.217 129 G C 1.473 176.309 174.900 -0.107 0.000 1.168 129 G CA 1.070 46.100 45.100 -0.116 0.000 0.771 129 G HN 0.524 nan 8.290 nan 0.000 0.551 130 A N 0.282 123.028 122.820 -0.123 0.000 1.865 130 A HA -0.054 1.284 4.320 -4.971 0.000 0.217 130 A C 2.360 179.885 177.584 -0.098 0.000 1.191 130 A CA 2.460 54.412 52.037 -0.142 0.000 0.623 130 A CB -0.436 18.495 19.000 -0.116 0.000 0.826 130 A HN 0.401 nan 8.150 nan 0.000 0.444 131 M N 0.413 120.028 119.600 0.025 0.000 2.159 131 M HA -0.135 1.362 4.480 -4.971 0.000 0.263 131 M C 1.680 178.031 176.300 0.086 0.000 1.063 131 M CA 2.164 57.546 55.300 0.137 0.000 1.110 131 M CB -0.850 31.987 32.600 0.395 0.000 1.374 131 M HN 0.528 nan 8.290 nan 0.000 0.411 132 N N -0.060 118.673 118.700 0.055 0.000 2.104 132 N HA -0.177 1.580 4.740 -4.971 0.000 0.190 132 N C 1.472 176.989 175.510 0.011 0.000 1.024 132 N CA 1.856 54.934 53.050 0.046 0.000 0.853 132 N CB -0.064 38.435 38.487 0.020 0.000 1.008 132 N HN 0.463 nan 8.380 nan 0.000 0.424 133 K N -0.284 120.085 120.400 -0.051 0.000 2.057 133 K HA -0.005 1.333 4.320 -4.971 0.000 0.206 133 K C 2.089 178.640 176.600 -0.082 0.000 1.050 133 K CA 1.211 57.446 56.287 -0.087 0.000 0.935 133 K CB -0.252 32.147 32.500 -0.169 0.000 0.715 133 K HN 0.257 nan 8.250 nan 0.000 0.439 134 A N 1.374 124.113 122.820 -0.135 0.000 1.902 134 A HA -0.134 1.204 4.320 -4.971 0.000 0.217 134 A C 2.096 179.750 177.584 0.116 0.000 1.181 134 A CA 1.341 53.339 52.037 -0.066 0.000 0.623 134 A CB -0.592 18.357 19.000 -0.086 0.000 0.818 134 A HN 0.164 nan 8.150 nan 0.000 0.443 135 L N -1.120 120.168 121.223 0.108 0.000 2.240 135 L HA -0.089 1.268 4.340 -4.971 0.000 0.211 135 L C 2.558 179.553 176.870 0.207 0.000 1.106 135 L CA 1.298 56.255 54.840 0.196 0.000 0.793 135 L CB -0.358 41.804 42.059 0.172 0.000 0.927 135 L HN 0.579 nan 8.230 nan 0.000 0.446 136 E N 0.746 121.014 120.200 0.112 0.000 2.072 136 E HA -0.262 1.105 4.350 -4.971 0.000 0.191 136 E C 2.231 178.875 176.600 0.074 0.000 0.985 136 E CA 1.074 57.514 56.400 0.067 0.000 0.801 136 E CB 0.026 29.745 29.700 0.030 0.000 0.750 136 E HN 0.294 nan 8.360 nan 0.000 0.452 137 L N 0.744 122.035 121.223 0.114 0.000 2.012 137 L HA -0.177 1.181 4.340 -4.971 0.000 0.210 137 L C 2.183 179.178 176.870 0.208 0.000 1.073 137 L CA 1.894 56.832 54.840 0.163 0.000 0.748 137 L CB -0.885 41.309 42.059 0.224 0.000 0.891 137 L HN 0.265 nan 8.230 nan 0.000 0.431 138 F N 0.689 120.678 119.950 0.064 0.000 2.065 138 F HA -0.258 1.279 4.527 -4.984 0.000 0.298 138 F C 2.572 178.329 175.800 -0.071 0.000 1.112 138 F CA 2.049 60.015 58.000 -0.057 0.000 1.212 138 F CB -0.514 38.444 39.000 -0.071 0.000 0.975 138 F HN 0.049 nan 8.300 nan 0.000 0.476 139 R N 0.392 120.723 120.500 -0.282 0.000 2.091 139 R HA -0.198 1.159 4.340 -4.971 0.000 0.238 139 R C 2.461 178.601 176.300 -0.265 0.000 1.136 139 R CA 1.780 57.651 56.100 -0.382 0.000 0.959 139 R CB -0.591 29.599 30.300 -0.184 0.000 0.856 139 R HN 0.374 nan 8.270 nan 0.000 0.437 140 K N 0.804 121.128 120.400 -0.127 0.000 2.097 140 K HA -0.166 1.171 4.320 -4.971 0.000 0.205 140 K C 0.997 177.555 176.600 -0.071 0.000 1.050 140 K CA 1.891 58.130 56.287 -0.080 0.000 0.938 140 K CB 0.062 32.549 32.500 -0.021 0.000 0.718 140 K HN 0.006 nan 8.250 nan 0.000 0.442 141 D N 0.961 121.330 120.400 -0.053 0.000 2.162 141 D HA -0.064 1.593 4.640 -4.971 0.000 0.203 141 D C 1.999 178.255 176.300 -0.072 0.000 0.967 141 D CA 0.535 54.534 54.000 -0.003 0.000 0.840 141 D CB 0.026 40.909 40.800 0.138 0.000 0.972 141 D HN 0.164 nan 8.370 nan 0.000 0.482 142 I N 1.278 121.714 120.570 -0.223 0.000 2.208 142 I HA -0.225 0.962 4.170 -4.971 0.000 0.245 142 I C 2.329 178.380 176.117 -0.110 0.000 1.097 142 I CA 0.844 62.013 61.300 -0.218 0.000 1.363 142 I CB -1.007 36.694 38.000 -0.497 0.000 1.051 142 I HN -0.104 nan 8.210 nan 0.000 0.413 143 A N 0.578 123.285 122.820 -0.189 0.000 1.930 143 A HA -0.065 1.272 4.320 -4.971 0.000 0.217 143 A C 2.564 180.135 177.584 -0.023 0.000 1.175 143 A CA 1.656 53.599 52.037 -0.156 0.000 0.627 143 A CB -0.665 18.228 19.000 -0.177 0.000 0.815 143 A HN 0.413 nan 8.150 nan 0.000 0.443 144 A N -0.283 122.528 122.820 -0.015 0.000 1.908 144 A HA -0.158 1.179 4.320 -4.971 0.000 0.218 144 A C 2.132 179.746 177.584 0.050 0.000 1.181 144 A CA 1.857 53.904 52.037 0.018 0.000 0.627 144 A CB -0.343 18.666 19.000 0.016 0.000 0.818 144 A HN 0.324 nan 8.150 nan 0.000 0.445 145 K N -1.069 119.373 120.400 0.069 0.000 2.002 145 K HA -0.125 1.212 4.320 -4.971 0.000 0.209 145 K C 1.824 178.493 176.600 0.115 0.000 1.048 145 K CA 1.508 57.845 56.287 0.085 0.000 0.930 145 K CB -0.786 31.766 32.500 0.087 0.000 0.714 145 K HN 0.582 nan 8.250 nan 0.000 0.438 146 Y N 2.024 122.300 120.300 -0.039 0.000 2.151 146 Y HA -0.245 1.315 4.550 -4.982 0.000 0.284 146 Y C 2.266 178.150 175.900 -0.026 0.000 1.166 146 Y CA 1.502 59.582 58.100 -0.033 0.000 1.163 146 Y CB -0.127 38.304 38.460 -0.049 0.000 0.974 146 Y HN 0.012 nan 8.280 nan 0.000 0.511 147 K N 0.460 120.947 120.400 0.145 0.000 2.063 147 K HA -0.203 1.134 4.320 -4.971 0.000 0.208 147 K C 1.823 178.446 176.600 0.038 0.000 1.048 147 K CA 1.699 58.029 56.287 0.070 0.000 0.928 147 K CB -0.460 32.065 32.500 0.042 0.000 0.713 147 K HN 0.549 nan 8.250 nan 0.000 0.442 148 E N 0.419 120.638 120.200 0.031 0.000 2.118 148 E HA -0.172 1.195 4.350 -4.971 0.000 0.195 148 E C 2.098 178.695 176.600 -0.005 0.000 0.992 148 E CA 1.477 57.884 56.400 0.012 0.000 0.804 148 E CB -0.282 29.425 29.700 0.013 0.000 0.741 148 E HN 0.256 nan 8.360 nan 0.000 0.458 149 L N -0.104 121.106 121.223 -0.022 0.000 2.591 149 L HA 0.343 1.700 4.340 -4.971 0.000 0.228 149 L C 1.974 178.821 176.870 -0.038 0.000 1.133 149 L CA 1.198 56.008 54.840 -0.049 0.000 0.880 149 L CB -0.949 41.045 42.059 -0.108 0.000 1.033 149 L HN 0.370 nan 8.230 nan 0.000 0.450 150 G N -3.661 105.132 108.800 -0.013 0.000 2.213 150 G HA2 0.025 1.003 3.960 -4.971 0.000 0.236 150 G HA3 0.025 1.003 3.960 -4.971 0.000 0.236 150 G C 0.404 175.312 174.900 0.014 0.000 0.991 150 G CA 0.098 45.197 45.100 -0.002 0.000 0.629 150 G HN 2.205 nan 8.290 nan 0.000 0.517 151 Y N -0.059 120.253 120.300 0.020 0.000 2.465 151 Y HA 0.663 2.230 4.550 -4.971 0.000 0.331 151 Y C 1.438 177.430 175.900 0.155 0.000 1.102 151 Y CA 1.197 59.354 58.100 0.095 0.000 1.358 151 Y CB -0.414 38.100 38.460 0.090 0.000 1.213 151 Y HN 2.340 nan 8.280 nan 0.000 0.525 152 Q N 1.025 120.883 119.800 0.098 0.000 2.470 152 Q HA 0.148 1.506 4.340 -4.971 0.000 0.290 152 Q C 0.572 176.655 176.000 0.138 0.000 1.353 152 Q CA 1.556 57.405 55.803 0.076 0.000 0.787 152 Q CB -1.817 26.949 28.738 0.046 0.000 1.158 152 Q HN 2.996 nan 8.270 nan 0.000 0.426 153 G N 0.000 108.861 108.800 0.101 0.000 5.446 153 G HA2 0.000 0.977 3.960 -4.971 0.000 0.244 153 G HA3 0.000 0.977 3.960 -4.971 0.000 0.244 153 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925