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 3a2g_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PICYLEFISE 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 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 2.720 122.627 119.914 -0.012 0.000 2.623 1 V HA 0.524 4.647 4.120 0.004 0.000 0.304 1 V C -0.683 175.389 176.094 -0.036 0.000 1.054 1 V CA -0.609 61.697 62.300 0.009 0.000 0.882 1 V CB 1.968 33.805 31.823 0.022 0.000 1.002 1 V HN 0.811 nan 8.190 nan 0.000 0.424 2 L N 3.695 124.871 121.223 -0.079 0.000 2.436 2 L HA 0.489 4.831 4.340 0.004 0.000 0.265 2 L C 0.985 177.781 176.870 -0.123 0.000 1.168 2 L CA 0.762 55.418 54.840 -0.307 0.000 0.815 2 L CB 1.479 42.920 42.059 -1.030 0.000 1.109 2 L HN 0.905 nan 8.230 nan 0.000 0.462 3 S N 0.391 116.012 115.700 -0.133 0.000 2.614 3 S HA 0.167 4.639 4.470 0.004 0.000 0.265 3 S C 0.955 175.611 174.600 0.093 0.000 1.303 3 S CA -0.327 57.873 58.200 0.000 0.000 1.000 3 S CB 1.000 64.186 63.200 -0.022 0.000 0.935 3 S HN 0.627 nan 8.310 nan 0.000 0.551 4 E N 1.883 122.190 120.200 0.178 0.000 2.085 4 E HA -0.057 4.296 4.350 0.004 0.000 0.194 4 E C 2.035 178.733 176.600 0.163 0.000 0.994 4 E CA 1.993 58.535 56.400 0.238 0.000 0.801 4 E CB -1.192 28.602 29.700 0.156 0.000 0.743 4 E HN 0.862 nan 8.360 nan 0.000 0.453 5 G N 0.208 109.051 108.800 0.072 0.000 2.440 5 G HA2 -0.323 3.639 3.960 0.004 0.000 0.218 5 G HA3 -0.323 3.639 3.960 0.004 0.000 0.218 5 G C 1.458 176.362 174.900 0.006 0.000 1.154 5 G CA 0.992 46.109 45.100 0.029 0.000 0.767 5 G HN 0.393 nan 8.290 nan 0.000 0.552 6 E N -0.369 119.798 120.200 -0.055 0.000 2.047 6 E HA -0.132 4.220 4.350 0.004 0.000 0.191 6 E C 2.239 178.770 176.600 -0.114 0.000 0.987 6 E CA 0.857 57.166 56.400 -0.152 0.000 0.799 6 E CB -0.237 29.285 29.700 -0.297 0.000 0.752 6 E HN 0.714 nan 8.360 nan 0.000 0.449 7 W N 1.385 122.701 121.300 0.027 0.000 2.342 7 W HA -0.208 4.454 4.660 0.004 0.000 0.297 7 W C 2.554 179.114 176.519 0.069 0.000 1.213 7 W CA 0.390 57.758 57.345 0.039 0.000 1.251 7 W CB -0.034 29.446 29.460 0.033 0.000 1.136 7 W HN 0.084 nan 8.180 nan 0.000 0.526 8 Q N 0.209 120.179 119.800 0.284 0.000 2.124 8 Q HA -0.141 4.201 4.340 0.004 0.000 0.202 8 Q C 2.208 178.352 176.000 0.239 0.000 0.977 8 Q CA 1.294 57.252 55.803 0.259 0.000 0.850 8 Q CB -0.913 27.919 28.738 0.157 0.000 0.901 8 Q HN 0.467 nan 8.270 nan 0.000 0.429 9 L N -0.310 120.984 121.223 0.117 0.000 2.093 9 L HA -0.148 4.194 4.340 0.004 0.000 0.208 9 L C 2.415 179.401 176.870 0.194 0.000 1.085 9 L CA 0.624 55.522 54.840 0.097 0.000 0.755 9 L CB -0.515 41.550 42.059 0.010 0.000 0.904 9 L HN 0.012 nan 8.230 nan 0.000 0.435 10 V N 0.189 120.223 119.914 0.199 0.000 2.295 10 V HA -0.278 3.844 4.120 0.004 0.000 0.246 10 V C 2.316 178.595 176.094 0.309 0.000 1.049 10 V CA 1.702 64.154 62.300 0.254 0.000 1.024 10 V CB -0.343 31.627 31.823 0.245 0.000 0.648 10 V HN 0.355 nan 8.190 nan 0.000 0.447 11 L N -1.176 120.229 121.223 0.304 0.000 2.217 11 L HA -0.109 4.233 4.340 0.004 0.000 0.211 11 L C 2.462 179.458 176.870 0.210 0.000 1.107 11 L CA 1.149 56.142 54.840 0.254 0.000 0.783 11 L CB -0.669 41.505 42.059 0.192 0.000 0.919 11 L HN 0.389 nan 8.230 nan 0.000 0.442 12 H N -1.375 117.780 119.070 0.142 0.000 2.395 12 H HA -0.119 4.439 4.556 0.004 0.000 0.299 12 H C 2.180 177.548 175.328 0.066 0.000 1.070 12 H CA 1.475 57.577 56.048 0.090 0.000 1.356 12 H CB 0.072 29.878 29.762 0.074 0.000 1.401 12 H HN 0.009 nan 8.280 nan 0.000 0.524 13 V N -0.222 119.830 119.914 0.230 0.000 2.548 13 V HA -0.181 3.941 4.120 0.004 0.000 0.249 13 V C 1.946 178.025 176.094 -0.024 0.000 1.055 13 V CA 1.155 63.512 62.300 0.095 0.000 1.065 13 V CB -0.321 31.652 31.823 0.251 0.000 0.681 13 V HN 0.648 nan 8.190 nan 0.000 0.462 14 W N 0.421 121.682 121.300 -0.066 0.000 2.363 14 W HA -0.205 4.458 4.660 0.004 0.000 0.296 14 W C 2.373 178.792 176.519 -0.166 0.000 1.212 14 W CA 1.671 58.946 57.345 -0.116 0.000 1.260 14 W CB -0.296 29.135 29.460 -0.049 0.000 1.131 14 W HN 0.422 nan 8.180 nan 0.000 0.530 15 A N 0.712 123.515 122.820 -0.029 0.000 1.986 15 A HA -0.249 4.074 4.320 0.004 0.000 0.220 15 A C 1.972 179.416 177.584 -0.234 0.000 1.171 15 A CA 1.868 53.830 52.037 -0.124 0.000 0.640 15 A CB -0.565 18.355 19.000 -0.133 0.000 0.811 15 A HN 0.100 nan 8.150 nan 0.000 0.451 16 K N -0.451 119.748 120.400 -0.335 0.000 2.076 16 K HA 0.033 4.356 4.320 0.004 0.000 0.204 16 K C 1.973 178.242 176.600 -0.552 0.000 1.051 16 K CA 1.120 57.150 56.287 -0.428 0.000 0.949 16 K CB -1.171 30.888 32.500 -0.735 0.000 0.726 16 K HN 0.330 nan 8.250 nan 0.000 0.443 17 V N 2.314 121.703 119.914 -0.875 0.000 2.317 17 V HA -0.254 3.868 4.120 0.004 0.000 0.251 17 V C 1.965 177.536 176.094 -0.872 0.000 1.065 17 V CA 1.903 63.386 62.300 -1.362 0.000 1.049 17 V CB -0.527 30.317 31.823 -1.632 0.000 0.651 17 V HN 0.406 nan 8.190 nan 0.000 0.450 18 E N -0.259 119.585 120.200 -0.593 0.000 2.478 18 E HA -0.031 4.322 4.350 0.004 0.000 0.198 18 E C 2.161 178.652 176.600 -0.181 0.000 1.046 18 E CA 0.689 56.898 56.400 -0.318 0.000 0.870 18 E CB -0.199 29.383 29.700 -0.198 0.000 0.818 18 E HN 0.647 nan 8.360 nan 0.000 0.527 19 A N 1.437 124.157 122.820 -0.166 0.000 2.015 19 A HA -0.143 4.179 4.320 0.004 0.000 0.219 19 A C 1.023 178.593 177.584 -0.022 0.000 1.163 19 A CA 1.272 53.272 52.037 -0.063 0.000 0.646 19 A CB 0.266 19.256 19.000 -0.017 0.000 0.806 19 A HN 0.158 nan 8.150 nan 0.000 0.448 20 D N -2.009 118.383 120.400 -0.012 0.000 3.036 20 D HA 0.121 4.763 4.640 0.004 0.000 0.244 20 D C 0.332 176.686 176.300 0.089 0.000 1.337 20 D CA 0.055 54.086 54.000 0.052 0.000 0.829 20 D CB 0.148 41.002 40.800 0.089 0.000 1.478 20 D HN -0.093 nan 8.370 nan 0.000 0.570 21 V N 2.314 122.206 119.914 -0.036 0.000 2.490 21 V HA -0.101 4.021 4.120 0.004 0.000 0.250 21 V C 2.141 178.236 176.094 0.001 0.000 1.061 21 V CA 2.647 64.901 62.300 -0.076 0.000 1.064 21 V CB -0.299 31.461 31.823 -0.105 0.000 0.670 21 V HN 0.545 nan 8.190 nan 0.000 0.461 22 A N 0.106 122.929 122.820 0.005 0.000 1.877 22 A HA -0.072 4.251 4.320 0.004 0.000 0.216 22 A C 2.396 179.971 177.584 -0.015 0.000 1.186 22 A CA 1.996 54.031 52.037 -0.004 0.000 0.620 22 A CB -1.499 17.499 19.000 -0.004 0.000 0.822 22 A HN 0.639 nan 8.150 nan 0.000 0.443 23 G N -1.232 107.561 108.800 -0.013 0.000 2.440 23 G HA2 -0.258 3.704 3.960 0.004 0.000 0.218 23 G HA3 -0.258 3.704 3.960 0.004 0.000 0.218 23 G C 1.386 176.207 174.900 -0.131 0.000 1.154 23 G CA 1.397 46.449 45.100 -0.082 0.000 0.767 23 G HN 0.697 nan 8.290 nan 0.000 0.552 24 H N 0.032 119.033 119.070 -0.115 0.000 2.389 24 H HA 0.071 4.630 4.556 0.004 0.000 0.299 24 H C 2.798 178.050 175.328 -0.127 0.000 1.081 24 H CA 1.197 57.164 56.048 -0.136 0.000 1.345 24 H CB -0.292 29.351 29.762 -0.198 0.000 1.393 24 H HN 0.359 nan 8.280 nan 0.000 0.520 25 G N 0.059 108.860 108.800 0.001 0.000 2.402 25 G HA2 -0.242 3.720 3.960 0.004 0.000 0.216 25 G HA3 -0.242 3.720 3.960 0.004 0.000 0.216 25 G C 1.450 176.292 174.900 -0.095 0.000 1.162 25 G CA 0.505 45.577 45.100 -0.047 0.000 0.777 25 G HN 0.391 nan 8.290 nan 0.000 0.539 26 Q N 0.147 119.890 119.800 -0.096 0.000 2.020 26 Q HA -0.116 4.226 4.340 0.004 0.000 0.202 26 Q C 2.292 178.212 176.000 -0.134 0.000 0.982 26 Q CA 1.507 57.237 55.803 -0.121 0.000 0.838 26 Q CB -0.152 28.526 28.738 -0.100 0.000 0.899 26 Q HN 0.298 nan 8.270 nan 0.000 0.423 27 D N 0.527 120.854 120.400 -0.122 0.000 2.104 27 D HA -0.158 4.484 4.640 0.004 0.000 0.194 27 D C 1.792 178.028 176.300 -0.107 0.000 0.994 27 D CA 1.090 55.022 54.000 -0.114 0.000 0.830 27 D CB -0.171 40.550 40.800 -0.132 0.000 0.959 27 D HN 0.224 nan 8.370 nan 0.000 0.452 28 I N 0.142 120.651 120.570 -0.100 0.000 2.202 28 I HA -0.210 3.963 4.170 0.004 0.000 0.242 28 I C 2.343 178.338 176.117 -0.203 0.000 1.091 28 I CA 0.657 61.901 61.300 -0.093 0.000 1.368 28 I CB -0.093 37.883 38.000 -0.040 0.000 1.058 28 I HN -0.006 nan 8.210 nan 0.000 0.410 29 L N 0.211 121.254 121.223 -0.300 0.000 2.093 29 L HA -0.187 4.155 4.340 0.004 0.000 0.208 29 L C 2.487 178.890 176.870 -0.779 0.000 1.085 29 L CA 1.329 55.790 54.840 -0.631 0.000 0.755 29 L CB -0.375 41.321 42.059 -0.605 0.000 0.904 29 L HN 0.226 nan 8.230 nan 0.000 0.435 30 I N -0.385 119.962 120.570 -0.372 0.000 2.252 30 I HA -0.278 3.895 4.170 0.004 0.000 0.245 30 I C 2.788 178.810 176.117 -0.159 0.000 1.102 30 I CA 0.898 62.087 61.300 -0.186 0.000 1.385 30 I CB -0.211 37.729 38.000 -0.100 0.000 1.064 30 I HN 0.221 nan 8.210 nan 0.000 0.414 31 R N 1.382 121.781 120.500 -0.167 0.000 2.081 31 R HA -0.186 4.156 4.340 0.004 0.000 0.235 31 R C 2.135 178.354 176.300 -0.135 0.000 1.131 31 R CA 1.518 57.535 56.100 -0.138 0.000 0.960 31 R CB -0.789 29.450 30.300 -0.102 0.000 0.856 31 R HN 0.233 nan 8.270 nan 0.000 0.436 32 L N -0.219 120.896 121.223 -0.181 0.000 1.989 32 L HA -0.092 4.250 4.340 0.004 0.000 0.211 32 L C 1.805 178.685 176.870 0.017 0.000 1.071 32 L CA 1.865 56.646 54.840 -0.099 0.000 0.749 32 L CB -0.773 41.143 42.059 -0.239 0.000 0.890 32 L HN 0.155 nan 8.230 nan 0.000 0.431 33 F N 0.143 120.076 119.950 -0.028 0.000 2.234 33 F HA -0.118 4.411 4.527 0.003 0.000 0.299 33 F C 2.405 178.159 175.800 -0.077 0.000 1.087 33 F CA 1.131 59.104 58.000 -0.045 0.000 1.340 33 F CB -1.022 37.933 39.000 -0.076 0.000 1.031 33 F HN 0.148 nan 8.300 nan 0.000 0.500 34 K N -0.444 119.998 120.400 0.069 0.000 2.076 34 K HA -0.032 4.290 4.320 0.004 0.000 0.204 34 K C 2.205 178.724 176.600 -0.134 0.000 1.051 34 K CA 1.329 57.596 56.287 -0.033 0.000 0.949 34 K CB -0.264 32.200 32.500 -0.060 0.000 0.726 34 K HN 0.023 nan 8.250 nan 0.000 0.443 35 S N -0.187 115.384 115.700 -0.215 0.000 2.414 35 S HA -0.021 4.451 4.470 0.004 0.000 0.227 35 S C 0.299 174.402 174.600 -0.827 0.000 1.022 35 S CA 0.656 58.562 58.200 -0.489 0.000 0.958 35 S CB 0.023 62.918 63.200 -0.507 0.000 0.797 35 S HN 0.310 nan 8.310 nan 0.000 0.493 36 H N -0.496 118.449 119.070 -0.208 0.000 2.538 36 H HA 0.235 4.793 4.556 0.003 0.000 0.239 36 H C -2.465 172.806 175.328 -0.095 0.000 1.401 36 H CA -1.513 54.367 56.048 -0.280 0.000 1.499 36 H CB 0.876 30.277 29.762 -0.602 0.000 1.624 36 H HN 0.121 nan 8.280 nan 0.000 0.524 37 P HA -0.223 nan 4.420 nan 0.000 0.217 37 P C 1.823 179.155 177.300 0.054 0.000 1.148 37 P CA 1.263 64.385 63.100 0.036 0.000 0.828 37 P CB 0.403 32.102 31.700 -0.001 0.000 0.783 38 E N -0.015 120.221 120.200 0.059 0.000 2.209 38 E HA -0.204 4.148 4.350 0.004 0.000 0.196 38 E C 1.492 178.138 176.600 0.076 0.000 0.993 38 E CA 2.178 58.635 56.400 0.094 0.000 0.819 38 E CB -1.731 28.069 29.700 0.166 0.000 0.745 38 E HN 0.334 nan 8.360 nan 0.000 0.477 39 T N -0.190 114.354 114.554 -0.017 0.000 2.833 39 T HA -0.131 4.222 4.350 0.004 0.000 0.269 39 T C 1.983 176.898 174.700 0.358 0.000 1.054 39 T CA 1.078 63.208 62.100 0.049 0.000 1.135 39 T CB -0.397 68.545 68.868 0.123 0.000 0.869 39 T HN 0.143 nan 8.240 nan 0.000 0.466 40 L N 1.439 122.774 121.223 0.187 0.000 2.131 40 L HA 0.043 4.386 4.340 0.004 0.000 0.210 40 L C 2.284 179.204 176.870 0.084 0.000 1.092 40 L CA 1.676 56.428 54.840 -0.147 0.000 0.759 40 L CB -0.814 40.929 42.059 -0.526 0.000 0.903 40 L HN 0.113 nan 8.230 nan 0.000 0.435 41 E N -0.097 120.170 120.200 0.111 0.000 2.333 41 E HA -0.161 4.192 4.350 0.004 0.000 0.198 41 E C 1.873 178.554 176.600 0.135 0.000 1.007 41 E CA 0.533 57.001 56.400 0.112 0.000 0.845 41 E CB -0.192 29.576 29.700 0.112 0.000 0.766 41 E HN 0.493 nan 8.360 nan 0.000 0.507 42 K N -0.095 120.414 120.400 0.182 0.000 2.366 42 K HA 0.014 4.336 4.320 0.004 0.000 0.198 42 K C 0.267 176.797 176.600 -0.115 0.000 1.044 42 K CA 0.174 56.490 56.287 0.048 0.000 0.973 42 K CB -0.058 32.475 32.500 0.056 0.000 0.767 42 K HN 0.095 nan 8.250 nan 0.000 0.475 43 F N 1.840 121.824 119.950 0.055 0.000 2.351 43 F HA 0.106 4.635 4.527 0.004 0.000 0.362 43 F C 1.020 176.781 175.800 -0.065 0.000 1.131 43 F CA -0.596 57.406 58.000 0.003 0.000 1.187 43 F CB 0.861 39.946 39.000 0.141 0.000 1.434 43 F HN -0.141 nan 8.300 nan 0.000 0.553 44 D N 1.003 121.417 120.400 0.024 0.000 2.221 44 D HA -0.176 4.467 4.640 0.004 0.000 0.204 44 D C 2.309 178.573 176.300 -0.059 0.000 0.982 44 D CA 1.082 55.075 54.000 -0.010 0.000 0.857 44 D CB -0.032 40.745 40.800 -0.038 0.000 0.934 44 D HN 0.439 nan 8.370 nan 0.000 0.475 45 R N -0.848 119.530 120.500 -0.202 0.000 2.120 45 R HA -0.094 4.248 4.340 0.004 0.000 0.234 45 R C 0.872 176.900 176.300 -0.454 0.000 1.123 45 R CA 1.106 56.907 56.100 -0.497 0.000 0.975 45 R CB 0.022 29.743 30.300 -0.964 0.000 0.866 45 R HN 0.150 nan 8.270 nan 0.000 0.446 46 F N -0.498 119.532 119.950 0.132 0.000 2.767 46 F HA 0.200 4.729 4.527 0.003 0.000 0.323 46 F C 1.299 176.993 175.800 -0.177 0.000 1.091 46 F CA -0.346 57.629 58.000 -0.041 0.000 1.192 46 F CB 0.311 39.184 39.000 -0.212 0.000 1.056 46 F HN -0.060 nan 8.300 nan 0.000 0.571 47 K N 0.904 121.367 120.400 0.105 0.000 2.442 47 K HA -0.148 4.175 4.320 0.004 0.000 0.198 47 K C 1.555 178.156 176.600 0.002 0.000 1.042 47 K CA 1.622 57.911 56.287 0.003 0.000 0.958 47 K CB -0.768 31.760 32.500 0.046 0.000 0.766 47 K HN 0.416 nan 8.250 nan 0.000 0.474 48 H N 1.033 120.101 119.070 -0.004 0.000 2.529 48 H HA 0.094 4.652 4.556 0.004 0.000 0.277 48 H C 0.406 175.731 175.328 -0.003 0.000 0.999 48 H CA -0.101 55.946 56.048 -0.003 0.000 1.256 48 H CB -0.541 29.224 29.762 0.004 0.000 1.402 48 H HN 0.108 nan 8.280 nan 0.000 0.566 49 L N 2.109 122.996 121.223 -0.560 0.000 2.477 49 L HA 0.050 4.392 4.340 0.004 0.000 0.272 49 L C 1.325 178.089 176.870 -0.178 0.000 1.157 49 L CA 0.116 54.725 54.840 -0.386 0.000 0.889 49 L CB 0.877 42.719 42.059 -0.361 0.000 1.158 49 L HN 0.122 nan 8.230 nan 0.000 0.473 50 K N 0.970 121.310 120.400 -0.100 0.000 2.308 50 K HA 0.089 4.412 4.320 0.004 0.000 0.197 50 K C 0.487 177.060 176.600 -0.047 0.000 1.049 50 K CA 0.552 56.805 56.287 -0.056 0.000 0.991 50 K CB 0.526 33.011 32.500 -0.024 0.000 0.836 50 K HN 0.806 nan 8.250 nan 0.000 0.500 51 T N -2.977 111.549 114.554 -0.046 0.000 2.883 51 T HA 0.178 4.530 4.350 0.004 0.000 0.296 51 T C 0.690 175.371 174.700 -0.031 0.000 1.117 51 T CA -0.903 61.178 62.100 -0.032 0.000 1.006 51 T CB 2.312 71.166 68.868 -0.024 0.000 1.191 51 T HN 0.063 nan 8.240 nan 0.000 0.508 52 E N 0.711 120.897 120.200 -0.024 0.000 2.118 52 E HA -0.161 4.191 4.350 0.004 0.000 0.195 52 E C 2.217 178.800 176.600 -0.028 0.000 0.992 52 E CA 1.534 57.920 56.400 -0.023 0.000 0.804 52 E CB -0.534 29.150 29.700 -0.025 0.000 0.741 52 E HN 0.766 nan 8.360 nan 0.000 0.458 53 A N 1.085 123.889 122.820 -0.025 0.000 1.908 53 A HA -0.259 4.063 4.320 0.004 0.000 0.218 53 A C 1.970 179.541 177.584 -0.022 0.000 1.181 53 A CA 1.838 53.862 52.037 -0.023 0.000 0.627 53 A CB -0.568 18.422 19.000 -0.017 0.000 0.818 53 A HN 0.380 nan 8.150 nan 0.000 0.445 54 E N -0.853 119.332 120.200 -0.025 0.000 2.106 54 E HA -0.162 4.190 4.350 0.004 0.000 0.192 54 E C 2.111 178.687 176.600 -0.038 0.000 0.984 54 E CA 1.358 57.742 56.400 -0.026 0.000 0.806 54 E CB -0.252 29.426 29.700 -0.037 0.000 0.750 54 E HN 0.683 nan 8.360 nan 0.000 0.458 55 M N 0.579 120.149 119.600 -0.050 0.000 2.117 55 M HA -0.175 4.307 4.480 0.004 0.000 0.262 55 M C 2.151 178.416 176.300 -0.058 0.000 1.065 55 M CA 1.478 56.742 55.300 -0.059 0.000 1.114 55 M CB -0.130 32.454 32.600 -0.027 0.000 1.361 55 M HN -0.080 nan 8.290 nan 0.000 0.408 56 K N 0.124 120.496 120.400 -0.046 0.000 2.147 56 K HA -0.071 4.252 4.320 0.004 0.000 0.205 56 K C 1.844 178.424 176.600 -0.032 0.000 1.049 56 K CA 1.348 57.608 56.287 -0.045 0.000 0.936 56 K CB -0.161 32.315 32.500 -0.041 0.000 0.722 56 K HN 0.306 nan 8.250 nan 0.000 0.446 57 A N 0.795 123.603 122.820 -0.020 0.000 2.218 57 A HA 0.003 4.325 4.320 0.004 0.000 0.209 57 A C 1.036 178.626 177.584 0.010 0.000 1.168 57 A CA 0.105 52.139 52.037 -0.004 0.000 0.804 57 A CB 0.133 19.135 19.000 0.003 0.000 0.834 57 A HN 0.133 nan 8.150 nan 0.000 0.482 58 S N 0.642 116.344 115.700 0.004 0.000 2.405 58 S HA 0.156 4.628 4.470 0.004 0.000 0.291 58 S C 0.869 175.491 174.600 0.035 0.000 1.137 58 S CA -0.480 57.742 58.200 0.036 0.000 1.061 58 S CB 0.119 63.337 63.200 0.030 0.000 1.001 58 S HN 0.401 nan 8.310 nan 0.000 0.507 59 E N 3.759 123.994 120.200 0.059 0.000 2.110 59 E HA -0.152 4.200 4.350 0.004 0.000 0.193 59 E C 1.288 177.945 176.600 0.096 0.000 0.988 59 E CA 1.214 57.650 56.400 0.060 0.000 0.804 59 E CB -0.221 29.515 29.700 0.059 0.000 0.745 59 E HN 0.836 nan 8.360 nan 0.000 0.458 60 D N 0.265 120.760 120.400 0.158 0.000 2.117 60 D HA -0.139 4.503 4.640 0.004 0.000 0.197 60 D C 1.959 178.432 176.300 0.288 0.000 0.987 60 D CA 0.430 54.590 54.000 0.268 0.000 0.829 60 D CB -0.066 40.952 40.800 0.364 0.000 0.961 60 D HN 0.051 nan 8.370 nan 0.000 0.460 61 L N 0.920 122.176 121.223 0.055 0.000 2.046 61 L HA -0.090 4.253 4.340 0.004 0.000 0.208 61 L C 2.122 178.908 176.870 -0.139 0.000 1.077 61 L CA 1.764 56.357 54.840 -0.412 0.000 0.747 61 L CB -0.605 41.123 42.059 -0.551 0.000 0.896 61 L HN -0.054 nan 8.230 nan 0.000 0.432 62 K N -0.238 120.133 120.400 -0.048 0.000 2.032 62 K HA -0.250 4.072 4.320 0.004 0.000 0.209 62 K C 2.249 178.867 176.600 0.029 0.000 1.048 62 K CA 2.155 58.430 56.287 -0.020 0.000 0.927 62 K CB -0.123 32.372 32.500 -0.008 0.000 0.712 62 K HN 0.350 nan 8.250 nan 0.000 0.441 63 K N 0.589 121.039 120.400 0.084 0.000 2.044 63 K HA -0.246 4.077 4.320 0.004 0.000 0.210 63 K C 1.899 178.596 176.600 0.162 0.000 1.049 63 K CA 2.212 58.572 56.287 0.121 0.000 0.927 63 K CB -1.388 31.203 32.500 0.153 0.000 0.713 63 K HN 0.548 nan 8.250 nan 0.000 0.443 64 H N -0.133 119.008 119.070 0.119 0.000 2.389 64 H HA 0.085 4.643 4.556 0.003 0.000 0.299 64 H C 2.417 177.796 175.328 0.086 0.000 1.081 64 H CA 1.958 58.102 56.048 0.160 0.000 1.345 64 H CB -0.519 29.415 29.762 0.287 0.000 1.393 64 H HN 0.431 nan 8.280 nan 0.000 0.520 65 G N -0.235 108.549 108.800 -0.027 0.000 2.442 65 G HA2 -0.229 3.733 3.960 0.004 0.000 0.219 65 G HA3 -0.229 3.733 3.960 0.004 0.000 0.219 65 G C 1.825 176.686 174.900 -0.065 0.000 1.141 65 G CA 1.153 46.198 45.100 -0.092 0.000 0.763 65 G HN 0.379 nan 8.290 nan 0.000 0.554 66 V N 0.835 120.735 119.914 -0.024 0.000 2.343 66 V HA -0.177 3.945 4.120 0.004 0.000 0.247 66 V C 3.147 179.242 176.094 0.001 0.000 1.051 66 V CA 2.328 64.628 62.300 -0.001 0.000 1.036 66 V CB -0.900 30.934 31.823 0.019 0.000 0.654 66 V HN 0.382 nan 8.190 nan 0.000 0.451 67 T N 0.067 114.613 114.554 -0.012 0.000 2.684 67 T HA -0.188 4.164 4.350 0.004 0.000 0.267 67 T C 1.941 176.616 174.700 -0.041 0.000 1.036 67 T CA 1.809 63.904 62.100 -0.007 0.000 1.148 67 T CB -0.264 68.623 68.868 0.033 0.000 0.863 67 T HN 0.270 nan 8.240 nan 0.000 0.436 68 V N 1.538 121.363 119.914 -0.148 0.000 2.261 68 V HA -0.121 4.002 4.120 0.004 0.000 0.246 68 V C 2.523 178.620 176.094 0.006 0.000 1.047 68 V CA 1.578 63.823 62.300 -0.092 0.000 1.015 68 V CB -0.674 31.063 31.823 -0.143 0.000 0.642 68 V HN 0.445 nan 8.190 nan 0.000 0.446 69 L N -0.396 120.855 121.223 0.047 0.000 2.141 69 L HA -0.149 4.194 4.340 0.004 0.000 0.209 69 L C 2.569 179.587 176.870 0.246 0.000 1.094 69 L CA 1.736 56.694 54.840 0.197 0.000 0.763 69 L CB -1.012 41.138 42.059 0.151 0.000 0.908 69 L HN 0.393 nan 8.230 nan 0.000 0.437 70 T N 0.009 114.640 114.554 0.128 0.000 2.777 70 T HA -0.105 4.247 4.350 0.004 0.000 0.266 70 T C 2.073 176.811 174.700 0.064 0.000 1.040 70 T CA 1.228 63.398 62.100 0.117 0.000 1.141 70 T CB -0.134 68.777 68.868 0.073 0.000 0.868 70 T HN 0.432 nan 8.240 nan 0.000 0.444 71 A N 1.369 124.208 122.820 0.033 0.000 1.902 71 A HA -0.020 4.302 4.320 0.004 0.000 0.217 71 A C 2.239 179.773 177.584 -0.083 0.000 1.181 71 A CA 1.301 53.336 52.037 -0.004 0.000 0.623 71 A CB -0.828 18.182 19.000 0.016 0.000 0.818 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N 0.147 121.295 121.223 -0.123 0.000 2.046 72 L HA 0.000 4.342 4.340 0.004 0.000 0.208 72 L C 2.418 179.029 176.870 -0.431 0.000 1.077 72 L CA 2.293 56.943 54.840 -0.316 0.000 0.747 72 L CB -1.130 40.740 42.059 -0.315 0.000 0.896 72 L HN 0.308 nan 8.230 nan 0.000 0.432 73 G N -0.928 107.689 108.800 -0.305 0.000 2.469 73 G HA2 -0.317 3.645 3.960 0.004 0.000 0.219 73 G HA3 -0.317 3.645 3.960 0.004 0.000 0.219 73 G C 1.602 176.336 174.900 -0.276 0.000 1.150 73 G CA 0.937 45.773 45.100 -0.440 0.000 0.763 73 G HN 0.646 nan 8.290 nan 0.000 0.561 74 A N 0.478 123.221 122.820 -0.129 0.000 1.933 74 A HA 0.084 4.406 4.320 0.004 0.000 0.218 74 A C 2.407 179.928 177.584 -0.106 0.000 1.175 74 A CA 1.262 53.248 52.037 -0.085 0.000 0.628 74 A CB -0.310 18.671 19.000 -0.033 0.000 0.814 74 A HN 0.387 nan 8.150 nan 0.000 0.444 75 I N -0.364 120.126 120.570 -0.134 0.000 2.202 75 I HA -0.250 3.923 4.170 0.004 0.000 0.242 75 I C 2.354 178.408 176.117 -0.105 0.000 1.091 75 I CA 1.124 62.372 61.300 -0.087 0.000 1.368 75 I CB -0.264 37.648 38.000 -0.146 0.000 1.058 75 I HN 0.286 nan 8.210 nan 0.000 0.410 76 L N 0.271 121.352 121.223 -0.236 0.000 2.083 76 L HA -0.213 4.129 4.340 0.004 0.000 0.209 76 L C 2.375 179.093 176.870 -0.254 0.000 1.083 76 L CA 1.432 56.154 54.840 -0.197 0.000 0.752 76 L CB -0.564 41.264 42.059 -0.384 0.000 0.899 76 L HN 0.167 nan 8.230 nan 0.000 0.433 77 K N -0.236 120.024 120.400 -0.234 0.000 2.360 77 K HA -0.116 4.207 4.320 0.004 0.000 0.201 77 K C 1.850 178.306 176.600 -0.239 0.000 1.046 77 K CA 0.632 56.802 56.287 -0.195 0.000 0.945 77 K CB 0.068 32.494 32.500 -0.122 0.000 0.750 77 K HN 0.094 nan 8.250 nan 0.000 0.464 78 K N 0.970 121.231 120.400 -0.232 0.000 2.439 78 K HA -0.017 4.305 4.320 0.004 0.000 0.197 78 K C 0.011 176.372 176.600 -0.398 0.000 1.041 78 K CA 0.477 56.637 56.287 -0.213 0.000 0.970 78 K CB 0.075 32.533 32.500 -0.070 0.000 0.773 78 K HN 0.120 nan 8.250 nan 0.000 0.479 79 K N -0.102 119.781 120.400 -0.862 0.000 3.148 79 K HA -0.251 4.071 4.320 0.004 0.000 0.267 79 K C 0.663 176.629 176.600 -1.057 0.000 0.996 79 K CA 0.319 55.429 56.287 -1.961 0.000 0.737 79 K CB -1.983 29.560 32.500 -1.595 0.000 1.308 79 K HN 0.506 nan 8.250 nan 0.000 0.470 80 G N -0.353 108.104 108.800 -0.571 0.000 2.234 80 G HA2 -0.303 3.659 3.960 0.004 0.000 0.235 80 G HA3 -0.303 3.659 3.960 0.004 0.000 0.235 80 G C -0.039 174.391 174.900 -0.782 0.000 0.997 80 G CA 0.347 45.184 45.100 -0.439 0.000 0.623 80 G HN 0.582 nan 8.290 nan 0.000 0.514 81 H N 1.296 120.116 119.070 -0.418 0.000 2.638 81 H HA 0.425 4.984 4.556 0.004 0.000 0.232 81 H C 1.358 176.584 175.328 -0.170 0.000 1.756 81 H CA 0.483 56.367 56.048 -0.273 0.000 1.234 81 H CB -0.475 29.174 29.762 -0.188 0.000 1.616 81 H HN 0.774 nan 8.280 nan 0.000 0.510 82 H N -1.077 118.007 119.070 0.023 0.000 2.512 82 H HA 0.123 4.681 4.556 0.004 0.000 0.276 82 H C 1.249 176.597 175.328 0.034 0.000 1.126 82 H CA -0.034 56.027 56.048 0.022 0.000 1.060 82 H CB 0.614 30.392 29.762 0.026 0.000 1.646 82 H HN 0.339 nan 8.280 nan 0.000 0.571 83 E N 2.679 123.000 120.200 0.202 0.000 2.070 83 E HA -0.203 4.149 4.350 0.004 0.000 0.197 83 E C 2.345 179.012 176.600 0.112 0.000 1.004 83 E CA 2.121 58.612 56.400 0.152 0.000 0.805 83 E CB -0.244 29.506 29.700 0.085 0.000 0.744 83 E HN 0.526 nan 8.360 nan 0.000 0.451 84 A N 0.190 123.064 122.820 0.091 0.000 1.902 84 A HA -0.190 4.132 4.320 0.004 0.000 0.217 84 A C 2.080 179.706 177.584 0.070 0.000 1.181 84 A CA 1.880 53.958 52.037 0.067 0.000 0.623 84 A CB -0.645 18.385 19.000 0.050 0.000 0.818 84 A HN 0.306 nan 8.150 nan 0.000 0.443 85 E N -0.560 119.690 120.200 0.083 0.000 2.107 85 E HA -0.055 4.297 4.350 0.004 0.000 0.191 85 E C 1.712 178.354 176.600 0.071 0.000 0.982 85 E CA 0.630 57.073 56.400 0.072 0.000 0.809 85 E CB -0.219 29.521 29.700 0.067 0.000 0.756 85 E HN 0.424 nan 8.360 nan 0.000 0.459 86 L N 0.776 122.043 121.223 0.073 0.000 2.240 86 L HA -0.047 4.295 4.340 0.004 0.000 0.211 86 L C 1.711 178.617 176.870 0.059 0.000 1.106 86 L CA 1.429 56.295 54.840 0.044 0.000 0.793 86 L CB -0.299 41.757 42.059 -0.004 0.000 0.927 86 L HN -0.013 nan 8.230 nan 0.000 0.446 87 K N -0.008 120.432 120.400 0.067 0.000 2.001 87 K HA -0.173 4.149 4.320 0.004 0.000 0.214 87 K C -0.390 176.256 176.600 0.076 0.000 1.050 87 K CA 2.035 58.362 56.287 0.066 0.000 0.934 87 K CB -1.371 31.163 32.500 0.057 0.000 0.718 87 K HN 0.308 nan 8.250 nan 0.000 0.443 88 P HA -0.156 nan 4.420 nan 0.000 0.219 88 P C 1.440 178.821 177.300 0.134 0.000 1.150 88 P CA 1.041 64.195 63.100 0.090 0.000 0.814 88 P CB 0.097 31.848 31.700 0.085 0.000 0.787 89 L N 0.327 121.634 121.223 0.141 0.000 2.027 89 L HA -0.023 4.319 4.340 0.004 0.000 0.206 89 L C 2.594 179.602 176.870 0.230 0.000 1.074 89 L CA 1.995 56.944 54.840 0.181 0.000 0.745 89 L CB -1.515 40.599 42.059 0.092 0.000 0.898 89 L HN -0.100 nan 8.230 nan 0.000 0.433 90 A N -1.146 121.778 122.820 0.174 0.000 1.902 90 A HA -0.298 4.024 4.320 0.004 0.000 0.217 90 A C 2.315 180.038 177.584 0.233 0.000 1.181 90 A CA 1.942 54.143 52.037 0.273 0.000 0.623 90 A CB -0.732 18.386 19.000 0.198 0.000 0.818 90 A HN 0.644 nan 8.150 nan 0.000 0.443 91 Q N 0.233 120.110 119.800 0.128 0.000 2.050 91 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 91 Q C 2.323 178.306 176.000 -0.028 0.000 0.980 91 Q CA 2.411 58.235 55.803 0.035 0.000 0.840 91 Q CB -0.217 28.533 28.738 0.021 0.000 0.898 91 Q HN 0.788 nan 8.270 nan 0.000 0.424 92 S N -0.733 114.984 115.700 0.029 0.000 2.368 92 S HA -0.190 4.282 4.470 0.004 0.000 0.224 92 S C 1.568 176.012 174.600 -0.260 0.000 1.029 92 S CA 1.404 59.521 58.200 -0.138 0.000 0.988 92 S CB -0.584 62.607 63.200 -0.015 0.000 0.838 92 S HN 0.527 nan 8.310 nan 0.000 0.462 93 H N 1.681 120.756 119.070 0.007 0.000 2.428 93 H HA 0.429 4.987 4.556 0.003 0.000 0.296 93 H C 2.430 177.630 175.328 -0.213 0.000 1.062 93 H CA 1.030 57.141 56.048 0.105 0.000 1.350 93 H CB -0.537 29.421 29.762 0.327 0.000 1.403 93 H HN 0.582 nan 8.280 nan 0.000 0.533 94 A N -0.370 122.245 122.820 -0.341 0.000 1.872 94 A HA -0.101 4.221 4.320 0.004 0.000 0.214 94 A C 2.162 179.206 177.584 -0.900 0.000 1.187 94 A CA 1.980 53.406 52.037 -1.018 0.000 0.614 94 A CB -0.447 18.087 19.000 -0.777 0.000 0.826 94 A HN 0.412 nan 8.150 nan 0.000 0.442 95 T N -1.606 112.645 114.554 -0.505 0.000 3.042 95 T HA 0.096 4.449 4.350 0.004 0.000 0.245 95 T C 1.912 176.400 174.700 -0.353 0.000 1.029 95 T CA 1.208 63.076 62.100 -0.386 0.000 1.120 95 T CB 0.161 68.882 68.868 -0.245 0.000 0.917 95 T HN 0.482 nan 8.240 nan 0.000 0.467 96 K N 0.047 120.194 120.400 -0.420 0.000 2.172 96 K HA 0.039 4.361 4.320 0.004 0.000 0.203 96 K C 2.080 178.446 176.600 -0.390 0.000 1.040 96 K CA 0.475 56.502 56.287 -0.435 0.000 0.974 96 K CB 0.161 32.304 32.500 -0.595 0.000 0.857 96 K HN 0.233 nan 8.250 nan 0.000 0.464 97 H N 0.302 119.206 119.070 -0.277 0.000 2.497 97 H HA 0.100 4.658 4.556 0.003 0.000 0.282 97 H C 0.367 175.546 175.328 -0.249 0.000 1.003 97 H CA 1.287 57.162 56.048 -0.289 0.000 1.307 97 H CB 0.101 29.613 29.762 -0.417 0.000 1.437 97 H HN 0.258 nan 8.280 nan 0.000 0.544 98 K N 1.227 121.475 120.400 -0.254 0.000 3.619 98 K HA -0.134 4.189 4.320 0.004 0.000 0.275 98 K C -0.284 176.262 176.600 -0.091 0.000 0.993 98 K CA 0.919 57.003 56.287 -0.338 0.000 0.787 98 K CB -3.078 29.292 32.500 -0.218 0.000 1.431 98 K HN 0.195 nan 8.250 nan 0.000 0.451 99 I N 2.256 122.834 120.570 0.014 0.000 2.307 99 I HA 0.326 4.499 4.170 0.004 0.000 0.289 99 I C -1.698 174.602 176.117 0.305 0.000 1.021 99 I CA -3.043 58.374 61.300 0.195 0.000 1.224 99 I CB 0.877 39.102 38.000 0.375 0.000 1.376 99 I HN 0.297 nan 8.210 nan 0.000 0.470 100 P HA 0.144 nan 4.420 nan 0.000 0.272 100 P C 1.187 178.518 177.300 0.052 0.000 1.230 100 P CA -0.367 62.740 63.100 0.010 0.000 0.788 100 P CB 1.458 32.961 31.700 -0.328 0.000 0.949 101 I N 1.555 122.150 120.570 0.041 0.000 2.248 101 I HA -0.227 3.945 4.170 0.004 0.000 0.248 101 I C 2.523 178.566 176.117 -0.123 0.000 1.107 101 I CA 1.598 62.860 61.300 -0.064 0.000 1.373 101 I CB -1.921 36.005 38.000 -0.124 0.000 1.055 101 I HN 0.495 nan 8.210 nan 0.000 0.418 102 C N -0.295 118.890 119.300 -0.192 0.000 2.419 102 C HA -0.163 4.300 4.460 0.004 0.000 0.281 102 C C 2.703 177.328 174.990 -0.607 0.000 1.336 102 C CA 0.048 58.838 59.018 -0.380 0.000 1.770 102 C CB -1.720 25.798 27.740 -0.370 0.000 1.929 102 C HN 0.385 nan 8.230 nan 0.000 0.509 103 Y N 1.618 121.649 120.300 -0.450 0.000 2.314 103 Y HA 0.168 4.719 4.550 0.003 0.000 0.293 103 Y C 2.526 178.393 175.900 -0.054 0.000 1.129 103 Y CA 0.548 58.502 58.100 -0.242 0.000 1.201 103 Y CB -0.876 37.636 38.460 0.088 0.000 0.999 103 Y HN 0.334 nan 8.280 nan 0.000 0.541 104 L N -0.491 120.810 121.223 0.130 0.000 2.141 104 L HA -0.165 4.177 4.340 0.004 0.000 0.209 104 L C 2.100 179.027 176.870 0.094 0.000 1.094 104 L CA 1.190 56.117 54.840 0.144 0.000 0.763 104 L CB -0.463 41.643 42.059 0.079 0.000 0.908 104 L HN 0.184 nan 8.230 nan 0.000 0.437 105 E N -0.046 120.133 120.200 -0.035 0.000 2.077 105 E HA -0.195 4.157 4.350 0.004 0.000 0.193 105 E C 2.152 178.815 176.600 0.106 0.000 0.989 105 E CA 1.199 57.591 56.400 -0.013 0.000 0.800 105 E CB -0.104 29.530 29.700 -0.110 0.000 0.746 105 E HN 0.301 nan 8.360 nan 0.000 0.452 106 F N 0.777 120.714 119.950 -0.020 0.000 2.095 106 F HA -0.159 4.369 4.527 0.002 0.000 0.298 106 F C 2.303 178.113 175.800 0.016 0.000 1.104 106 F CA 0.639 58.552 58.000 -0.145 0.000 1.232 106 F CB -0.807 37.938 39.000 -0.424 0.000 0.987 106 F HN 0.036 nan 8.300 nan 0.000 0.475 107 I N -0.859 119.864 120.570 0.256 0.000 2.394 107 I HA -0.259 3.913 4.170 0.004 0.000 0.251 107 I C 2.233 178.450 176.117 0.167 0.000 1.136 107 I CA 0.888 62.302 61.300 0.191 0.000 1.425 107 I CB -0.201 37.916 38.000 0.194 0.000 1.079 107 I HN 0.016 nan 8.210 nan 0.000 0.425 108 S N 0.349 116.156 115.700 0.177 0.000 2.368 108 S HA -0.273 4.199 4.470 0.004 0.000 0.225 108 S C 1.831 176.536 174.600 0.175 0.000 1.030 108 S CA 1.703 60.003 58.200 0.166 0.000 0.999 108 S CB -0.319 62.979 63.200 0.164 0.000 0.844 108 S HN 0.541 nan 8.310 nan 0.000 0.459 109 E N 1.237 121.552 120.200 0.190 0.000 2.085 109 E HA -0.178 4.174 4.350 0.004 0.000 0.194 109 E C 2.117 178.828 176.600 0.185 0.000 0.994 109 E CA 1.075 57.592 56.400 0.196 0.000 0.801 109 E CB -0.245 29.592 29.700 0.229 0.000 0.743 109 E HN 0.483 nan 8.360 nan 0.000 0.453 110 A N 0.967 123.882 122.820 0.159 0.000 1.902 110 A HA -0.147 4.175 4.320 0.004 0.000 0.217 110 A C 2.156 179.815 177.584 0.126 0.000 1.181 110 A CA 1.262 53.367 52.037 0.113 0.000 0.623 110 A CB -0.566 18.467 19.000 0.056 0.000 0.818 110 A HN 0.327 nan 8.150 nan 0.000 0.443 111 I N -0.344 120.302 120.570 0.126 0.000 2.179 111 I HA -0.269 3.903 4.170 0.004 0.000 0.242 111 I C 2.313 178.490 176.117 0.099 0.000 1.088 111 I CA 1.405 62.776 61.300 0.118 0.000 1.357 111 I CB -0.300 37.794 38.000 0.157 0.000 1.051 111 I HN 0.304 nan 8.210 nan 0.000 0.409 112 I N -0.085 120.589 120.570 0.172 0.000 2.226 112 I HA -0.355 3.817 4.170 0.004 0.000 0.245 112 I C 2.646 178.881 176.117 0.196 0.000 1.100 112 I CA 1.671 63.114 61.300 0.238 0.000 1.374 112 I CB -0.547 37.645 38.000 0.319 0.000 1.057 112 I HN 0.310 nan 8.210 nan 0.000 0.413 113 H N 0.428 119.557 119.070 0.098 0.000 2.321 113 H HA -0.135 4.423 4.556 0.004 0.000 0.300 113 H C 2.154 177.516 175.328 0.057 0.000 1.087 113 H CA 1.970 58.068 56.048 0.084 0.000 1.319 113 H CB 0.017 29.808 29.762 0.048 0.000 1.379 113 H HN 0.035 nan 8.280 nan 0.000 0.501 114 V N 0.635 120.604 119.914 0.092 0.000 2.358 114 V HA -0.224 3.898 4.120 0.004 0.000 0.246 114 V C 2.602 178.621 176.094 -0.126 0.000 1.047 114 V CA 1.716 64.007 62.300 -0.015 0.000 1.035 114 V CB -0.523 31.307 31.823 0.011 0.000 0.658 114 V HN 0.429 nan 8.190 nan 0.000 0.452 115 L N -0.468 120.624 121.223 -0.220 0.000 2.093 115 L HA -0.198 4.144 4.340 0.004 0.000 0.208 115 L C 2.586 179.215 176.870 -0.402 0.000 1.085 115 L CA 2.066 56.632 54.840 -0.458 0.000 0.755 115 L CB -0.835 40.550 42.059 -1.124 0.000 0.904 115 L HN 0.472 nan 8.230 nan 0.000 0.435 116 H N -0.748 118.147 119.070 -0.291 0.000 2.387 116 H HA -0.179 4.379 4.556 0.005 0.000 0.299 116 H C 2.516 177.805 175.328 -0.064 0.000 1.090 116 H CA 1.847 57.942 56.048 0.080 0.000 1.332 116 H CB 0.163 30.011 29.762 0.144 0.000 1.386 116 H HN 0.162 nan 8.280 nan 0.000 0.516 117 S N -0.467 115.126 115.700 -0.177 0.000 2.357 117 S HA -0.058 4.414 4.470 0.004 0.000 0.221 117 S C 2.148 176.591 174.600 -0.261 0.000 1.031 117 S CA 1.094 59.154 58.200 -0.234 0.000 0.982 117 S CB -0.059 63.004 63.200 -0.227 0.000 0.853 117 S HN 0.504 nan 8.310 nan 0.000 0.458 118 R N -0.731 119.579 120.500 -0.315 0.000 2.127 118 R HA 0.127 4.469 4.340 0.004 0.000 0.217 118 R C 0.383 176.284 176.300 -0.666 0.000 1.074 118 R CA 0.794 56.582 56.100 -0.520 0.000 0.991 118 R CB 0.025 29.917 30.300 -0.681 0.000 0.895 118 R HN 0.437 nan 8.270 nan 0.000 0.450 119 H N -0.137 118.882 119.070 -0.085 0.000 2.551 119 H HA 0.186 4.744 4.556 0.004 0.000 0.238 119 H C -1.895 173.451 175.328 0.029 0.000 1.345 119 H CA -1.929 54.106 56.048 -0.021 0.000 1.105 119 H CB 0.948 30.702 29.762 -0.014 0.000 1.805 119 H HN 0.099 nan 8.280 nan 0.000 0.553 120 P HA -0.109 nan 4.420 nan 0.000 0.219 120 P C 1.720 179.064 177.300 0.074 0.000 1.146 120 P CA 1.052 64.161 63.100 0.014 0.000 0.808 120 P CB 0.039 31.697 31.700 -0.071 0.000 0.779 121 G N -0.342 108.513 108.800 0.093 0.000 2.484 121 G HA2 -0.134 3.828 3.960 0.004 0.000 0.218 121 G HA3 -0.134 3.828 3.960 0.004 0.000 0.218 121 G C 1.030 175.996 174.900 0.110 0.000 1.130 121 G CA 0.563 45.716 45.100 0.088 0.000 0.784 121 G HN 0.239 nan 8.290 nan 0.000 0.543 122 D N -1.471 119.031 120.400 0.169 0.000 2.556 122 D HA 0.135 4.777 4.640 0.004 0.000 0.237 122 D C -0.693 175.787 176.300 0.300 0.000 1.296 122 D CA -0.361 53.749 54.000 0.184 0.000 0.807 122 D CB 0.681 41.572 40.800 0.151 0.000 1.084 122 D HN 0.212 nan 8.370 nan 0.000 0.510 123 F N 1.510 121.506 119.950 0.076 0.000 2.576 123 F HA 0.355 4.884 4.527 0.003 0.000 0.365 123 F C 0.866 176.708 175.800 0.071 0.000 1.506 123 F CA -0.664 57.388 58.000 0.087 0.000 1.113 123 F CB 0.627 39.700 39.000 0.120 0.000 1.293 123 F HN -0.203 nan 8.300 nan 0.000 0.540 124 G N 0.387 109.201 108.800 0.024 0.000 2.570 124 G HA2 0.330 4.292 3.960 0.004 0.000 0.276 124 G HA3 0.330 4.292 3.960 0.004 0.000 0.276 124 G C 1.151 175.978 174.900 -0.122 0.000 1.346 124 G CA 0.073 45.160 45.100 -0.021 0.000 1.034 124 G HN 0.463 nan 8.290 nan 0.000 0.512 125 A N -0.736 122.039 122.820 -0.076 0.000 1.902 125 A HA -0.076 4.247 4.320 0.004 0.000 0.217 125 A C 2.047 179.546 177.584 -0.141 0.000 1.181 125 A CA 2.317 54.296 52.037 -0.096 0.000 0.623 125 A CB -0.545 18.426 19.000 -0.049 0.000 0.818 125 A HN 0.522 nan 8.150 nan 0.000 0.443 126 D N -0.015 120.315 120.400 -0.116 0.000 2.097 126 D HA -0.038 4.605 4.640 0.004 0.000 0.195 126 D C 2.266 178.469 176.300 -0.162 0.000 0.989 126 D CA 1.609 55.539 54.000 -0.116 0.000 0.827 126 D CB -0.495 40.256 40.800 -0.082 0.000 0.966 126 D HN 0.411 nan 8.370 nan 0.000 0.456 127 A N 0.662 123.366 122.820 -0.193 0.000 1.902 127 A HA -0.239 4.083 4.320 0.004 0.000 0.217 127 A C 2.143 179.431 177.584 -0.493 0.000 1.181 127 A CA 1.874 53.771 52.037 -0.233 0.000 0.623 127 A CB -0.742 18.177 19.000 -0.136 0.000 0.818 127 A HN 0.265 nan 8.150 nan 0.000 0.443 128 Q N -0.598 118.708 119.800 -0.825 0.000 2.084 128 Q HA -0.115 4.228 4.340 0.004 0.000 0.202 128 Q C 2.036 177.837 176.000 -0.331 0.000 0.978 128 Q CA 1.708 56.943 55.803 -0.946 0.000 0.844 128 Q CB -0.552 27.766 28.738 -0.700 0.000 0.898 128 Q HN 0.575 nan 8.270 nan 0.000 0.426 129 G N 0.238 108.898 108.800 -0.233 0.000 2.418 129 G HA2 -0.272 3.690 3.960 0.004 0.000 0.217 129 G HA3 -0.272 3.690 3.960 0.004 0.000 0.217 129 G C 1.447 176.269 174.900 -0.129 0.000 1.158 129 G CA 0.901 45.920 45.100 -0.136 0.000 0.771 129 G HN 0.506 nan 8.290 nan 0.000 0.545 130 A N 0.257 122.988 122.820 -0.149 0.000 1.902 130 A HA 0.001 4.323 4.320 0.004 0.000 0.217 130 A C 2.329 179.839 177.584 -0.123 0.000 1.181 130 A CA 2.299 54.241 52.037 -0.158 0.000 0.623 130 A CB -0.380 18.536 19.000 -0.139 0.000 0.818 130 A HN 0.403 nan 8.150 nan 0.000 0.443 131 M N 0.578 120.161 119.600 -0.029 0.000 2.117 131 M HA -0.128 4.354 4.480 0.004 0.000 0.262 131 M C 1.710 178.053 176.300 0.070 0.000 1.065 131 M CA 2.242 57.602 55.300 0.099 0.000 1.114 131 M CB -0.818 31.999 32.600 0.362 0.000 1.361 131 M HN 0.508 nan 8.290 nan 0.000 0.408 132 N N 0.101 118.828 118.700 0.045 0.000 2.069 132 N HA -0.225 4.517 4.740 0.004 0.000 0.191 132 N C 1.724 177.234 175.510 0.001 0.000 1.031 132 N CA 1.964 55.039 53.050 0.042 0.000 0.852 132 N CB -0.238 38.262 38.487 0.021 0.000 1.018 132 N HN 0.481 nan 8.380 nan 0.000 0.423 133 K N -0.510 119.853 120.400 -0.061 0.000 2.057 133 K HA -0.063 4.260 4.320 0.004 0.000 0.207 133 K C 1.904 178.442 176.600 -0.104 0.000 1.049 133 K CA 1.243 57.470 56.287 -0.100 0.000 0.931 133 K CB -0.288 32.109 32.500 -0.172 0.000 0.714 133 K HN 0.299 nan 8.250 nan 0.000 0.440 134 A N 1.044 123.775 122.820 -0.147 0.000 1.902 134 A HA -0.139 4.183 4.320 0.004 0.000 0.217 134 A C 2.060 179.701 177.584 0.095 0.000 1.181 134 A CA 1.292 53.278 52.037 -0.086 0.000 0.623 134 A CB -0.575 18.381 19.000 -0.075 0.000 0.818 134 A HN 0.273 nan 8.150 nan 0.000 0.443 135 L N -0.851 120.424 121.223 0.086 0.000 2.156 135 L HA -0.151 4.191 4.340 0.004 0.000 0.208 135 L C 2.567 179.550 176.870 0.189 0.000 1.095 135 L CA 1.233 56.169 54.840 0.160 0.000 0.770 135 L CB -0.564 41.574 42.059 0.133 0.000 0.914 135 L HN 0.468 nan 8.230 nan 0.000 0.439 136 E N 0.126 120.384 120.200 0.097 0.000 2.077 136 E HA -0.258 4.094 4.350 0.004 0.000 0.193 136 E C 2.122 178.754 176.600 0.054 0.000 0.989 136 E CA 1.159 57.593 56.400 0.056 0.000 0.800 136 E CB -0.129 29.583 29.700 0.019 0.000 0.746 136 E HN 0.263 nan 8.360 nan 0.000 0.452 137 L N 0.781 122.058 121.223 0.090 0.000 2.017 137 L HA -0.159 4.183 4.340 0.004 0.000 0.208 137 L C 2.153 179.117 176.870 0.157 0.000 1.073 137 L CA 1.521 56.437 54.840 0.128 0.000 0.745 137 L CB -0.662 41.512 42.059 0.191 0.000 0.894 137 L HN 0.075 nan 8.230 nan 0.000 0.432 138 F N 0.756 120.727 119.950 0.035 0.000 2.065 138 F HA -0.259 4.271 4.527 0.005 0.000 0.298 138 F C 2.537 178.265 175.800 -0.120 0.000 1.112 138 F CA 2.053 59.995 58.000 -0.096 0.000 1.212 138 F CB -0.443 38.496 39.000 -0.102 0.000 0.975 138 F HN 0.031 nan 8.300 nan 0.000 0.476 139 R N 0.363 120.665 120.500 -0.329 0.000 2.096 139 R HA -0.168 4.174 4.340 0.004 0.000 0.235 139 R C 2.422 178.522 176.300 -0.332 0.000 1.127 139 R CA 1.562 57.398 56.100 -0.440 0.000 0.968 139 R CB -0.551 29.643 30.300 -0.176 0.000 0.861 139 R HN 0.368 nan 8.270 nan 0.000 0.440 140 K N 1.052 121.346 120.400 -0.178 0.000 2.026 140 K HA -0.180 4.142 4.320 0.004 0.000 0.208 140 K C 1.207 177.721 176.600 -0.143 0.000 1.048 140 K CA 1.984 58.196 56.287 -0.126 0.000 0.929 140 K CB 0.010 32.479 32.500 -0.052 0.000 0.713 140 K HN 0.003 nan 8.250 nan 0.000 0.439 141 D N 0.901 121.227 120.400 -0.125 0.000 2.144 141 D HA -0.124 4.518 4.640 0.004 0.000 0.200 141 D C 1.973 178.152 176.300 -0.201 0.000 0.978 141 D CA 0.713 54.661 54.000 -0.088 0.000 0.833 141 D CB -0.050 40.795 40.800 0.075 0.000 0.961 141 D HN 0.202 nan 8.370 nan 0.000 0.470 142 I N 1.153 121.475 120.570 -0.413 0.000 2.226 142 I HA -0.207 3.966 4.170 0.004 0.000 0.245 142 I C 2.371 178.170 176.117 -0.529 0.000 1.100 142 I CA 0.762 61.743 61.300 -0.533 0.000 1.374 142 I CB -0.969 36.498 38.000 -0.888 0.000 1.057 142 I HN -0.101 nan 8.210 nan 0.000 0.413 143 A N 0.776 123.310 122.820 -0.477 0.000 1.933 143 A HA -0.146 4.176 4.320 0.004 0.000 0.218 143 A C 2.553 180.070 177.584 -0.111 0.000 1.175 143 A CA 1.932 53.773 52.037 -0.326 0.000 0.628 143 A CB -0.695 18.165 19.000 -0.234 0.000 0.814 143 A HN 0.433 nan 8.150 nan 0.000 0.444 144 A N -0.571 122.191 122.820 -0.097 0.000 1.933 144 A HA -0.125 4.198 4.320 0.004 0.000 0.218 144 A C 2.127 179.722 177.584 0.018 0.000 1.175 144 A CA 1.694 53.714 52.037 -0.028 0.000 0.628 144 A CB -0.319 18.664 19.000 -0.028 0.000 0.814 144 A HN 0.349 nan 8.150 nan 0.000 0.444 145 K N -1.150 119.260 120.400 0.016 0.000 2.057 145 K HA -0.101 4.222 4.320 0.004 0.000 0.206 145 K C 1.831 178.550 176.600 0.198 0.000 1.050 145 K CA 1.097 57.433 56.287 0.081 0.000 0.935 145 K CB -0.541 31.997 32.500 0.063 0.000 0.715 145 K HN 0.566 nan 8.250 nan 0.000 0.439 146 Y N 1.698 122.009 120.300 0.017 0.000 2.114 146 Y HA -0.295 4.256 4.550 0.002 0.000 0.282 146 Y C 2.814 178.748 175.900 0.056 0.000 1.165 146 Y CA 1.835 59.983 58.100 0.080 0.000 1.148 146 Y CB -1.072 37.440 38.460 0.087 0.000 0.972 146 Y HN 0.175 nan 8.280 nan 0.000 0.504 147 K N 0.576 121.083 120.400 0.179 0.000 2.057 147 K HA -0.192 4.131 4.320 0.004 0.000 0.207 147 K C 1.917 178.554 176.600 0.063 0.000 1.049 147 K CA 1.805 58.140 56.287 0.081 0.000 0.931 147 K CB -0.979 31.544 32.500 0.039 0.000 0.714 147 K HN 0.579 nan 8.250 nan 0.000 0.440 148 E N 0.117 120.357 120.200 0.066 0.000 2.118 148 E HA -0.065 4.287 4.350 0.004 0.000 0.195 148 E C 1.936 178.564 176.600 0.047 0.000 0.992 148 E CA 1.232 57.660 56.400 0.048 0.000 0.804 148 E CB -0.179 29.549 29.700 0.045 0.000 0.741 148 E HN 0.502 nan 8.360 nan 0.000 0.458 149 L N -0.751 120.511 121.223 0.066 0.000 2.554 149 L HA 0.112 4.454 4.340 0.004 0.000 0.226 149 L C 1.299 178.188 176.870 0.032 0.000 1.137 149 L CA 0.407 55.273 54.840 0.044 0.000 0.863 149 L CB 0.153 42.240 42.059 0.048 0.000 0.985 149 L HN 0.310 nan 8.230 nan 0.000 0.451 150 G N -0.703 108.126 108.800 0.049 0.000 2.130 150 G HA2 -0.330 3.632 3.960 0.004 0.000 0.216 150 G HA3 -0.330 3.632 3.960 0.004 0.000 0.216 150 G C -0.286 174.661 174.900 0.078 0.000 0.999 150 G CA -0.331 44.794 45.100 0.041 0.000 0.686 150 G HN 0.230 nan 8.290 nan 0.000 0.515 151 Y N 0.533 120.782 120.300 -0.086 0.000 2.341 151 Y HA 0.620 5.174 4.550 0.007 0.000 0.338 151 Y C 1.017 176.877 175.900 -0.067 0.000 0.965 151 Y CA 0.416 58.431 58.100 -0.142 0.000 1.108 151 Y CB 1.339 39.597 38.460 -0.336 0.000 1.180 151 Y HN 0.348 nan 8.280 nan 0.000 0.458 152 Q N 4.300 123.828 119.800 -0.453 0.000 2.167 152 Q HA 0.306 4.648 4.340 0.004 0.000 0.202 152 Q C 1.294 177.011 176.000 -0.472 0.000 0.970 152 Q CA 1.450 57.032 55.803 -0.370 0.000 0.855 152 Q CB -1.183 27.391 28.738 -0.274 0.000 0.911 152 Q HN 1.788 nan 8.270 nan 0.000 0.438 153 G N 0.000 108.152 108.800 -1.079 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 153 G CA 0.000 44.767 45.100 -0.555 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925