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 2mgg_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG 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 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 1 V N 1.877 121.781 119.914 -0.017 0.000 2.610 1 V HA 0.445 4.564 4.120 -0.002 0.000 0.298 1 V C -0.940 175.130 176.094 -0.039 0.000 1.067 1 V CA -0.533 61.767 62.300 0.000 0.000 0.894 1 V CB 1.966 33.794 31.823 0.010 0.000 1.015 1 V HN 0.699 nan 8.190 nan 0.000 0.432 2 L N 3.895 125.066 121.223 -0.087 0.000 2.436 2 L HA 0.498 4.837 4.340 -0.002 0.000 0.265 2 L C 1.033 177.836 176.870 -0.111 0.000 1.168 2 L CA 0.823 55.492 54.840 -0.286 0.000 0.815 2 L CB 1.508 42.994 42.059 -0.954 0.000 1.109 2 L HN 0.893 nan 8.230 nan 0.000 0.462 3 S N 0.492 116.127 115.700 -0.108 0.000 2.645 3 S HA 0.170 4.639 4.470 -0.002 0.000 0.266 3 S C 0.946 175.612 174.600 0.109 0.000 1.258 3 S CA -0.248 57.961 58.200 0.016 0.000 0.990 3 S CB 0.894 64.089 63.200 -0.007 0.000 0.967 3 S HN 0.626 nan 8.310 nan 0.000 0.556 4 E N 1.346 121.649 120.200 0.172 0.000 2.110 4 E HA -0.023 4.326 4.350 -0.002 0.000 0.193 4 E C 1.982 178.682 176.600 0.166 0.000 0.988 4 E CA 1.822 58.362 56.400 0.233 0.000 0.804 4 E CB -1.152 28.635 29.700 0.146 0.000 0.745 4 E HN 0.838 nan 8.360 nan 0.000 0.458 5 G N 0.247 109.094 108.800 0.078 0.000 2.418 5 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.217 5 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.217 5 G C 1.437 176.353 174.900 0.028 0.000 1.158 5 G CA 0.865 45.993 45.100 0.047 0.000 0.771 5 G HN 0.369 nan 8.290 nan 0.000 0.545 6 E N -0.368 119.809 120.200 -0.039 0.000 2.051 6 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 6 E C 2.211 178.745 176.600 -0.109 0.000 0.991 6 E CA 0.917 57.237 56.400 -0.133 0.000 0.799 6 E CB -0.233 29.303 29.700 -0.273 0.000 0.748 6 E HN 0.710 nan 8.360 nan 0.000 0.449 7 W N 1.226 122.541 121.300 0.024 0.000 2.342 7 W HA -0.191 4.468 4.660 -0.001 0.000 0.297 7 W C 2.579 179.128 176.519 0.049 0.000 1.213 7 W CA 0.309 57.671 57.345 0.029 0.000 1.251 7 W CB 0.044 29.517 29.460 0.022 0.000 1.136 7 W HN 0.082 nan 8.180 nan 0.000 0.526 8 Q N 0.225 120.181 119.800 0.260 0.000 2.084 8 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 8 Q C 2.220 178.337 176.000 0.194 0.000 0.978 8 Q CA 1.346 57.266 55.803 0.195 0.000 0.844 8 Q CB -0.978 27.834 28.738 0.123 0.000 0.898 8 Q HN 0.455 nan 8.270 nan 0.000 0.426 9 L N -0.266 121.043 121.223 0.144 0.000 2.083 9 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 9 L C 2.409 179.408 176.870 0.215 0.000 1.083 9 L CA 0.683 55.617 54.840 0.156 0.000 0.752 9 L CB -0.467 41.636 42.059 0.072 0.000 0.899 9 L HN 0.023 nan 8.230 nan 0.000 0.433 10 V N 0.046 120.076 119.914 0.193 0.000 2.358 10 V HA -0.249 3.871 4.120 -0.002 0.000 0.246 10 V C 2.175 178.436 176.094 0.278 0.000 1.047 10 V CA 1.529 63.967 62.300 0.230 0.000 1.035 10 V CB -0.276 31.670 31.823 0.206 0.000 0.658 10 V HN 0.370 nan 8.190 nan 0.000 0.452 11 L N -0.854 120.536 121.223 0.278 0.000 2.492 11 L HA -0.014 4.325 4.340 -0.002 0.000 0.223 11 L C 2.372 179.383 176.870 0.234 0.000 1.132 11 L CA 0.709 55.703 54.840 0.256 0.000 0.850 11 L CB -0.610 41.571 42.059 0.204 0.000 0.966 11 L HN 0.424 nan 8.230 nan 0.000 0.454 12 H N -0.249 118.907 119.070 0.143 0.000 2.343 12 H HA -0.100 4.455 4.556 -0.002 0.000 0.303 12 H C 2.064 177.430 175.328 0.063 0.000 1.068 12 H CA 1.703 57.807 56.048 0.093 0.000 1.359 12 H CB 0.081 29.894 29.762 0.085 0.000 1.402 12 H HN 0.014 nan 8.280 nan 0.000 0.515 13 V N 0.409 120.295 119.914 -0.045 0.000 2.719 13 V HA -0.119 4.000 4.120 -0.002 0.000 0.252 13 V C 2.013 177.971 176.094 -0.226 0.000 1.065 13 V CA 1.331 63.523 62.300 -0.181 0.000 1.086 13 V CB -0.549 31.320 31.823 0.078 0.000 0.700 13 V HN 0.671 nan 8.190 nan 0.000 0.467 14 W N 0.345 121.538 121.300 -0.178 0.000 2.402 14 W HA -0.124 4.535 4.660 -0.001 0.000 0.286 14 W C 2.218 178.606 176.519 -0.218 0.000 1.221 14 W CA 1.339 58.573 57.345 -0.184 0.000 1.257 14 W CB -0.136 29.278 29.460 -0.076 0.000 1.120 14 W HN 0.408 nan 8.180 nan 0.000 0.551 15 A N 0.702 123.457 122.820 -0.108 0.000 1.969 15 A HA -0.194 4.126 4.320 -0.002 0.000 0.218 15 A C 1.957 179.367 177.584 -0.290 0.000 1.169 15 A CA 1.365 53.310 52.037 -0.152 0.000 0.635 15 A CB -0.491 18.459 19.000 -0.083 0.000 0.810 15 A HN 0.041 nan 8.150 nan 0.000 0.445 16 K N -0.211 119.939 120.400 -0.416 0.000 2.031 16 K HA -0.014 4.305 4.320 -0.002 0.000 0.205 16 K C 1.964 178.243 176.600 -0.534 0.000 1.049 16 K CA 1.226 57.252 56.287 -0.436 0.000 0.939 16 K CB -1.142 30.979 32.500 -0.630 0.000 0.717 16 K HN 0.321 nan 8.250 nan 0.000 0.438 17 V N 2.142 121.527 119.914 -0.882 0.000 2.392 17 V HA -0.221 3.898 4.120 -0.002 0.000 0.249 17 V C 1.998 177.566 176.094 -0.876 0.000 1.059 17 V CA 1.726 63.259 62.300 -1.278 0.000 1.051 17 V CB -0.481 30.382 31.823 -1.601 0.000 0.658 17 V HN 0.394 nan 8.190 nan 0.000 0.455 18 E N -0.079 119.716 120.200 -0.676 0.000 2.409 18 E HA -0.106 4.243 4.350 -0.002 0.000 0.198 18 E C 2.178 178.652 176.600 -0.211 0.000 1.024 18 E CA 0.817 56.990 56.400 -0.378 0.000 0.861 18 E CB -0.194 29.362 29.700 -0.241 0.000 0.788 18 E HN 0.642 nan 8.360 nan 0.000 0.521 19 A N 1.291 123.996 122.820 -0.191 0.000 2.015 19 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 19 A C 0.961 178.523 177.584 -0.038 0.000 1.163 19 A CA 0.993 52.980 52.037 -0.083 0.000 0.646 19 A CB 0.271 19.242 19.000 -0.047 0.000 0.806 19 A HN 0.088 nan 8.150 nan 0.000 0.448 20 D N -1.356 119.035 120.400 -0.015 0.000 2.364 20 D HA 0.376 5.015 4.640 -0.002 0.000 0.251 20 D C 0.551 176.904 176.300 0.088 0.000 1.282 20 D CA -0.289 53.751 54.000 0.066 0.000 0.927 20 D CB 0.860 41.738 40.800 0.131 0.000 1.267 20 D HN -0.131 nan 8.370 nan 0.000 0.531 21 V N 2.256 122.160 119.914 -0.016 0.000 2.379 21 V HA -0.048 4.071 4.120 -0.002 0.000 0.245 21 V C 2.437 178.539 176.094 0.014 0.000 1.044 21 V CA 1.958 64.235 62.300 -0.038 0.000 1.036 21 V CB -0.433 31.363 31.823 -0.045 0.000 0.664 21 V HN 0.592 nan 8.190 nan 0.000 0.453 22 A N 0.424 123.250 122.820 0.009 0.000 1.969 22 A HA 0.002 4.321 4.320 -0.002 0.000 0.218 22 A C 2.345 179.920 177.584 -0.014 0.000 1.169 22 A CA 1.694 53.730 52.037 -0.002 0.000 0.635 22 A CB -0.934 18.060 19.000 -0.011 0.000 0.810 22 A HN 0.511 nan 8.150 nan 0.000 0.445 23 G N -1.236 107.556 108.800 -0.014 0.000 2.394 23 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.215 23 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.215 23 G C 1.371 176.209 174.900 -0.103 0.000 1.165 23 G CA 1.118 46.175 45.100 -0.073 0.000 0.784 23 G HN 0.652 nan 8.290 nan 0.000 0.535 24 H N 0.288 119.306 119.070 -0.087 0.000 2.353 24 H HA 0.030 4.585 4.556 -0.002 0.000 0.300 24 H C 2.821 178.104 175.328 -0.076 0.000 1.090 24 H CA 1.341 57.334 56.048 -0.091 0.000 1.327 24 H CB -0.348 29.330 29.762 -0.139 0.000 1.383 24 H HN 0.348 nan 8.280 nan 0.000 0.508 25 G N 0.121 108.952 108.800 0.051 0.000 2.440 25 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 25 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 25 G C 1.481 176.354 174.900 -0.044 0.000 1.154 25 G CA 0.813 45.919 45.100 0.011 0.000 0.767 25 G HN 0.411 nan 8.290 nan 0.000 0.552 26 Q N -0.039 119.723 119.800 -0.064 0.000 2.016 26 Q HA -0.094 4.245 4.340 -0.002 0.000 0.200 26 Q C 2.348 178.287 176.000 -0.102 0.000 0.978 26 Q CA 1.376 57.121 55.803 -0.096 0.000 0.833 26 Q CB -0.147 28.535 28.738 -0.094 0.000 0.895 26 Q HN 0.297 nan 8.270 nan 0.000 0.427 27 D N 0.563 120.906 120.400 -0.094 0.000 2.133 27 D HA -0.162 4.477 4.640 -0.002 0.000 0.195 27 D C 1.754 178.010 176.300 -0.073 0.000 0.997 27 D CA 1.092 55.039 54.000 -0.087 0.000 0.840 27 D CB -0.126 40.610 40.800 -0.106 0.000 0.947 27 D HN 0.237 nan 8.370 nan 0.000 0.452 28 I N 0.061 120.597 120.570 -0.058 0.000 2.286 28 I HA -0.175 3.994 4.170 -0.002 0.000 0.245 28 I C 2.319 178.337 176.117 -0.165 0.000 1.104 28 I CA 0.531 61.800 61.300 -0.051 0.000 1.397 28 I CB -0.009 37.998 38.000 0.013 0.000 1.072 28 I HN -0.014 nan 8.210 nan 0.000 0.417 29 L N 0.215 121.291 121.223 -0.245 0.000 2.141 29 L HA -0.170 4.170 4.340 -0.002 0.000 0.209 29 L C 2.445 178.891 176.870 -0.706 0.000 1.094 29 L CA 1.322 55.823 54.840 -0.565 0.000 0.763 29 L CB -0.302 41.481 42.059 -0.459 0.000 0.908 29 L HN 0.248 nan 8.230 nan 0.000 0.437 30 I N -0.239 120.157 120.570 -0.290 0.000 2.353 30 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 30 I C 2.757 178.796 176.117 -0.129 0.000 1.119 30 I CA 0.844 62.072 61.300 -0.119 0.000 1.417 30 I CB -0.181 37.783 38.000 -0.061 0.000 1.078 30 I HN 0.244 nan 8.210 nan 0.000 0.421 31 R N 1.537 121.943 120.500 -0.157 0.000 2.092 31 R HA -0.194 4.145 4.340 -0.002 0.000 0.231 31 R C 2.208 178.417 176.300 -0.152 0.000 1.119 31 R CA 1.495 57.501 56.100 -0.156 0.000 0.970 31 R CB -0.556 29.657 30.300 -0.146 0.000 0.864 31 R HN 0.265 nan 8.270 nan 0.000 0.440 32 L N -0.195 120.908 121.223 -0.200 0.000 2.056 32 L HA 0.016 4.355 4.340 -0.002 0.000 0.207 32 L C 1.600 178.451 176.870 -0.031 0.000 1.078 32 L CA 1.699 56.464 54.840 -0.125 0.000 0.749 32 L CB -0.504 41.403 42.059 -0.252 0.000 0.901 32 L HN 0.149 nan 8.230 nan 0.000 0.433 33 F N 0.144 120.100 119.950 0.010 0.000 2.325 33 F HA -0.042 4.484 4.527 -0.002 0.000 0.299 33 F C 2.376 178.145 175.800 -0.052 0.000 1.090 33 F CA 0.855 58.855 58.000 -0.001 0.000 1.392 33 F CB -0.927 38.075 39.000 0.004 0.000 1.053 33 F HN 0.099 nan 8.300 nan 0.000 0.521 34 K N -0.497 119.946 120.400 0.071 0.000 2.167 34 K HA -0.016 4.303 4.320 -0.002 0.000 0.203 34 K C 2.169 178.698 176.600 -0.119 0.000 1.052 34 K CA 1.155 57.430 56.287 -0.021 0.000 0.956 34 K CB -0.195 32.270 32.500 -0.058 0.000 0.735 34 K HN 0.103 nan 8.250 nan 0.000 0.451 35 S N -0.257 115.324 115.700 -0.198 0.000 2.395 35 S HA -0.015 4.454 4.470 -0.002 0.000 0.225 35 S C 0.420 174.575 174.600 -0.742 0.000 1.027 35 S CA 0.622 58.547 58.200 -0.459 0.000 0.965 35 S CB 0.063 62.963 63.200 -0.499 0.000 0.812 35 S HN 0.298 nan 8.310 nan 0.000 0.482 36 H N 0.012 118.972 119.070 -0.183 0.000 2.569 36 H HA 0.257 4.812 4.556 -0.002 0.000 0.247 36 H C -2.397 172.893 175.328 -0.063 0.000 1.346 36 H CA -1.632 54.269 56.048 -0.245 0.000 1.502 36 H CB 1.120 30.562 29.762 -0.533 0.000 1.512 36 H HN 0.141 nan 8.280 nan 0.000 0.502 37 P HA -0.163 nan 4.420 nan 0.000 0.220 37 P C 1.716 179.059 177.300 0.071 0.000 1.148 37 P CA 0.968 64.108 63.100 0.067 0.000 0.803 37 P CB 0.425 32.137 31.700 0.020 0.000 0.782 38 E N 0.145 120.388 120.200 0.072 0.000 2.265 38 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 38 E C 1.360 178.002 176.600 0.070 0.000 0.996 38 E CA 1.983 58.439 56.400 0.093 0.000 0.832 38 E CB -1.631 28.162 29.700 0.156 0.000 0.756 38 E HN 0.315 nan 8.360 nan 0.000 0.491 39 T N -0.289 114.265 114.554 -0.000 0.000 2.915 39 T HA -0.105 4.244 4.350 -0.002 0.000 0.269 39 T C 1.961 176.828 174.700 0.278 0.000 1.071 39 T CA 0.920 63.017 62.100 -0.004 0.000 1.132 39 T CB -0.367 68.508 68.868 0.013 0.000 0.878 39 T HN 0.142 nan 8.240 nan 0.000 0.479 40 L N 1.551 122.855 121.223 0.135 0.000 2.191 40 L HA 0.067 4.406 4.340 -0.002 0.000 0.212 40 L C 2.297 179.155 176.870 -0.020 0.000 1.103 40 L CA 1.613 56.326 54.840 -0.211 0.000 0.769 40 L CB -0.801 40.970 42.059 -0.480 0.000 0.908 40 L HN 0.284 nan 8.230 nan 0.000 0.438 41 E N -0.696 119.520 120.200 0.027 0.000 2.265 41 E HA -0.191 4.158 4.350 -0.002 0.000 0.196 41 E C 1.677 178.278 176.600 0.001 0.000 0.996 41 E CA 0.655 57.068 56.400 0.021 0.000 0.832 41 E CB 0.011 29.743 29.700 0.054 0.000 0.756 41 E HN 0.419 nan 8.360 nan 0.000 0.491 42 K N 0.032 120.433 120.400 0.002 0.000 2.432 42 K HA -0.003 4.316 4.320 -0.002 0.000 0.196 42 K C -0.099 176.248 176.600 -0.422 0.000 1.038 42 K CA 0.400 56.577 56.287 -0.182 0.000 0.986 42 K CB 0.167 32.534 32.500 -0.222 0.000 0.782 42 K HN 0.087 nan 8.250 nan 0.000 0.485 43 F N 1.839 121.637 119.950 -0.253 0.000 2.334 43 F HA 0.113 4.639 4.527 -0.002 0.000 0.365 43 F C 1.047 176.569 175.800 -0.464 0.000 1.124 43 F CA -0.604 57.097 58.000 -0.499 0.000 1.166 43 F CB 0.846 39.222 39.000 -1.039 0.000 1.355 43 F HN -0.139 nan 8.300 nan 0.000 0.532 44 D N 0.812 121.118 120.400 -0.158 0.000 2.144 44 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 44 D C 2.277 178.543 176.300 -0.056 0.000 0.984 44 D CA 1.018 54.967 54.000 -0.086 0.000 0.834 44 D CB 0.101 40.869 40.800 -0.054 0.000 0.955 44 D HN 0.217 nan 8.370 nan 0.000 0.465 45 R N 0.114 120.563 120.500 -0.085 0.000 2.189 45 R HA -0.056 4.283 4.340 -0.002 0.000 0.223 45 R C 0.715 177.135 176.300 0.201 0.000 1.092 45 R CA 0.417 56.548 56.100 0.053 0.000 0.989 45 R CB -0.401 29.982 30.300 0.138 0.000 0.876 45 R HN 0.374 nan 8.270 nan 0.000 0.457 46 F N -1.822 118.230 119.950 0.169 0.000 2.608 46 F HA 0.365 4.891 4.527 -0.002 0.000 0.383 46 F C 0.570 176.326 175.800 -0.073 0.000 1.371 46 F CA -1.068 56.991 58.000 0.098 0.000 1.123 46 F CB -0.348 38.633 39.000 -0.031 0.000 1.207 46 F HN -0.192 nan 8.300 nan 0.000 0.512 47 K N 0.427 120.848 120.400 0.034 0.000 2.418 47 K HA -0.086 4.233 4.320 -0.002 0.000 0.195 47 K C 1.261 177.850 176.600 -0.018 0.000 1.035 47 K CA 1.214 57.475 56.287 -0.043 0.000 1.003 47 K CB -0.671 31.809 32.500 -0.034 0.000 0.793 47 K HN 0.587 nan 8.250 nan 0.000 0.494 48 H N 1.451 120.528 119.070 0.011 0.000 2.524 48 H HA 0.105 4.660 4.556 -0.002 0.000 0.282 48 H C 0.580 175.916 175.328 0.014 0.000 1.016 48 H CA -0.143 55.911 56.048 0.011 0.000 1.270 48 H CB -0.801 28.972 29.762 0.018 0.000 1.394 48 H HN 0.069 nan 8.280 nan 0.000 0.568 49 L N 1.933 122.785 121.223 -0.618 0.000 2.601 49 L HA -0.044 4.295 4.340 -0.002 0.000 0.277 49 L C 1.204 177.973 176.870 -0.168 0.000 1.219 49 L CA 0.395 55.008 54.840 -0.378 0.000 0.915 49 L CB 0.573 42.451 42.059 -0.301 0.000 1.160 49 L HN 0.184 nan 8.230 nan 0.000 0.494 50 K N 0.921 121.260 120.400 -0.102 0.000 2.335 50 K HA 0.079 4.398 4.320 -0.002 0.000 0.195 50 K C 0.722 177.296 176.600 -0.043 0.000 1.058 50 K CA 0.552 56.807 56.287 -0.053 0.000 0.988 50 K CB 0.485 32.971 32.500 -0.024 0.000 0.880 50 K HN 0.825 nan 8.250 nan 0.000 0.513 51 T N -2.448 112.078 114.554 -0.045 0.000 2.883 51 T HA 0.202 4.551 4.350 -0.002 0.000 0.284 51 T C 0.834 175.514 174.700 -0.033 0.000 1.041 51 T CA -0.888 61.192 62.100 -0.033 0.000 1.007 51 T CB 2.102 70.954 68.868 -0.026 0.000 1.220 51 T HN 0.053 nan 8.240 nan 0.000 0.552 52 E N -0.049 120.136 120.200 -0.025 0.000 2.152 52 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 52 E C 2.168 178.748 176.600 -0.034 0.000 0.983 52 E CA 0.907 57.293 56.400 -0.024 0.000 0.818 52 E CB -0.461 29.225 29.700 -0.024 0.000 0.758 52 E HN 0.733 nan 8.360 nan 0.000 0.467 53 A N 1.169 123.969 122.820 -0.033 0.000 1.930 53 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 53 A C 1.893 179.452 177.584 -0.042 0.000 1.175 53 A CA 1.427 53.443 52.037 -0.035 0.000 0.627 53 A CB -0.396 18.588 19.000 -0.027 0.000 0.815 53 A HN 0.309 nan 8.150 nan 0.000 0.443 54 E N -0.778 119.394 120.200 -0.046 0.000 2.150 54 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 54 E C 2.018 178.568 176.600 -0.083 0.000 0.985 54 E CA 1.148 57.513 56.400 -0.058 0.000 0.814 54 E CB -0.214 29.445 29.700 -0.068 0.000 0.752 54 E HN 0.664 nan 8.360 nan 0.000 0.466 55 M N 0.349 119.899 119.600 -0.082 0.000 2.132 55 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 55 M C 2.030 178.268 176.300 -0.104 0.000 1.065 55 M CA 1.373 56.612 55.300 -0.101 0.000 1.122 55 M CB -0.055 32.519 32.600 -0.044 0.000 1.365 55 M HN -0.108 nan 8.290 nan 0.000 0.411 56 K N 0.019 120.373 120.400 -0.075 0.000 2.362 56 K HA -0.024 4.295 4.320 -0.002 0.000 0.200 56 K C 1.559 178.115 176.600 -0.072 0.000 1.046 56 K CA 1.069 57.312 56.287 -0.073 0.000 0.952 56 K CB -0.016 32.449 32.500 -0.058 0.000 0.753 56 K HN 0.275 nan 8.250 nan 0.000 0.466 57 A N 0.537 123.316 122.820 -0.068 0.000 2.348 57 A HA 0.066 4.385 4.320 -0.002 0.000 0.224 57 A C 0.728 178.274 177.584 -0.062 0.000 1.227 57 A CA -0.190 51.814 52.037 -0.055 0.000 0.885 57 A CB 0.359 19.337 19.000 -0.037 0.000 0.933 57 A HN 0.110 nan 8.150 nan 0.000 0.506 58 S N 0.120 115.761 115.700 -0.098 0.000 2.505 58 S HA 0.131 4.600 4.470 -0.002 0.000 0.276 58 S C 0.959 175.490 174.600 -0.115 0.000 1.274 58 S CA -0.352 57.782 58.200 -0.110 0.000 1.053 58 S CB 0.561 63.642 63.200 -0.198 0.000 0.919 58 S HN 0.437 nan 8.310 nan 0.000 0.490 59 E N 3.229 123.393 120.200 -0.061 0.000 2.107 59 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 59 E C 0.808 177.376 176.600 -0.053 0.000 0.982 59 E CA 1.046 57.419 56.400 -0.045 0.000 0.809 59 E CB -0.008 29.687 29.700 -0.008 0.000 0.756 59 E HN 0.752 nan 8.360 nan 0.000 0.459 60 D N 0.837 121.217 120.400 -0.034 0.000 2.117 60 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 60 D C 2.076 178.283 176.300 -0.155 0.000 0.987 60 D CA 0.503 54.517 54.000 0.024 0.000 0.829 60 D CB -0.273 40.648 40.800 0.201 0.000 0.961 60 D HN 0.167 nan 8.370 nan 0.000 0.460 61 L N 0.601 121.499 121.223 -0.542 0.000 2.056 61 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 61 L C 2.217 178.891 176.870 -0.328 0.000 1.078 61 L CA 1.466 55.797 54.840 -0.848 0.000 0.749 61 L CB -0.074 41.460 42.059 -0.876 0.000 0.901 61 L HN -0.093 nan 8.230 nan 0.000 0.433 62 K N -0.093 120.184 120.400 -0.204 0.000 2.097 62 K HA -0.228 4.091 4.320 -0.002 0.000 0.206 62 K C 2.093 178.664 176.600 -0.049 0.000 1.049 62 K CA 1.575 57.797 56.287 -0.108 0.000 0.933 62 K CB 0.039 32.490 32.500 -0.081 0.000 0.717 62 K HN 0.192 nan 8.250 nan 0.000 0.442 63 K N 0.220 120.606 120.400 -0.024 0.000 2.057 63 K HA -0.176 4.143 4.320 -0.002 0.000 0.206 63 K C 2.250 178.887 176.600 0.061 0.000 1.050 63 K CA 1.510 57.814 56.287 0.028 0.000 0.935 63 K CB -0.107 32.424 32.500 0.053 0.000 0.715 63 K HN 0.088 nan 8.250 nan 0.000 0.439 64 Q N 0.445 120.292 119.800 0.079 0.000 2.096 64 Q HA -0.114 4.225 4.340 -0.002 0.000 0.204 64 Q C 1.970 178.033 176.000 0.104 0.000 0.982 64 Q CA 2.188 58.080 55.803 0.149 0.000 0.850 64 Q CB -0.771 28.109 28.738 0.237 0.000 0.901 64 Q HN 0.345 nan 8.270 nan 0.000 0.422 65 G N -0.549 108.269 108.800 0.030 0.000 2.440 65 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 65 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 65 G C 1.457 176.390 174.900 0.056 0.000 1.154 65 G CA 1.069 46.185 45.100 0.027 0.000 0.767 65 G HN 0.319 nan 8.290 nan 0.000 0.552 66 V N 0.825 120.767 119.914 0.048 0.000 2.407 66 V HA -0.166 3.953 4.120 -0.002 0.000 0.248 66 V C 3.142 179.284 176.094 0.081 0.000 1.055 66 V CA 2.293 64.625 62.300 0.054 0.000 1.049 66 V CB -0.798 31.049 31.823 0.040 0.000 0.662 66 V HN 0.382 nan 8.190 nan 0.000 0.455 67 T N -0.148 114.464 114.554 0.097 0.000 2.746 67 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 67 T C 1.924 176.701 174.700 0.129 0.000 1.039 67 T CA 1.609 63.779 62.100 0.116 0.000 1.142 67 T CB -0.137 68.816 68.868 0.141 0.000 0.866 67 T HN 0.287 nan 8.240 nan 0.000 0.444 68 V N 1.351 121.350 119.914 0.142 0.000 2.379 68 V HA -0.035 4.084 4.120 -0.002 0.000 0.245 68 V C 2.432 178.600 176.094 0.123 0.000 1.044 68 V CA 1.325 63.712 62.300 0.145 0.000 1.036 68 V CB -0.533 31.391 31.823 0.168 0.000 0.664 68 V HN 0.442 nan 8.190 nan 0.000 0.453 69 L N -0.450 120.860 121.223 0.145 0.000 2.156 69 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 69 L C 2.543 179.557 176.870 0.240 0.000 1.095 69 L CA 1.527 56.504 54.840 0.227 0.000 0.770 69 L CB -0.897 41.272 42.059 0.183 0.000 0.914 69 L HN 0.363 nan 8.230 nan 0.000 0.439 70 T N 0.030 114.674 114.554 0.150 0.000 2.857 70 T HA -0.076 4.273 4.350 -0.002 0.000 0.266 70 T C 1.995 176.747 174.700 0.086 0.000 1.048 70 T CA 1.227 63.404 62.100 0.128 0.000 1.139 70 T CB -0.057 68.865 68.868 0.091 0.000 0.874 70 T HN 0.414 nan 8.240 nan 0.000 0.455 71 A N 0.968 123.825 122.820 0.061 0.000 2.014 71 A HA 0.116 4.435 4.320 -0.002 0.000 0.218 71 A C 2.153 179.691 177.584 -0.076 0.000 1.163 71 A CA 0.833 52.877 52.037 0.012 0.000 0.652 71 A CB -0.527 18.490 19.000 0.029 0.000 0.808 71 A HN 0.403 nan 8.150 nan 0.000 0.449 72 L N -0.238 120.925 121.223 -0.100 0.000 2.179 72 L HA 0.151 4.490 4.340 -0.002 0.000 0.208 72 L C 2.230 178.870 176.870 -0.384 0.000 1.096 72 L CA 1.950 56.611 54.840 -0.297 0.000 0.779 72 L CB -0.846 41.044 42.059 -0.281 0.000 0.922 72 L HN 0.248 nan 8.230 nan 0.000 0.443 73 G N -0.962 107.735 108.800 -0.171 0.000 2.422 73 G HA2 -0.174 3.786 3.960 -0.002 0.000 0.218 73 G HA3 -0.174 3.786 3.960 -0.002 0.000 0.218 73 G C 1.548 176.336 174.900 -0.186 0.000 1.140 73 G CA 0.589 45.540 45.100 -0.248 0.000 0.775 73 G HN 0.569 nan 8.290 nan 0.000 0.545 74 A N 0.357 123.124 122.820 -0.088 0.000 2.014 74 A HA 0.202 4.521 4.320 -0.002 0.000 0.218 74 A C 2.306 179.834 177.584 -0.093 0.000 1.163 74 A CA 0.778 52.778 52.037 -0.062 0.000 0.652 74 A CB -0.212 18.776 19.000 -0.020 0.000 0.808 74 A HN 0.375 nan 8.150 nan 0.000 0.449 75 I N -0.573 119.912 120.570 -0.142 0.000 2.333 75 I HA -0.163 4.006 4.170 -0.002 0.000 0.246 75 I C 2.190 178.238 176.117 -0.115 0.000 1.106 75 I CA 0.768 62.003 61.300 -0.108 0.000 1.411 75 I CB -0.139 37.738 38.000 -0.204 0.000 1.082 75 I HN 0.268 nan 8.210 nan 0.000 0.420 76 L N 0.354 121.433 121.223 -0.240 0.000 2.093 76 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 76 L C 2.278 178.995 176.870 -0.256 0.000 1.085 76 L CA 1.298 56.014 54.840 -0.206 0.000 0.755 76 L CB -0.499 41.330 42.059 -0.383 0.000 0.904 76 L HN 0.146 nan 8.230 nan 0.000 0.435 77 K N -0.260 120.007 120.400 -0.221 0.000 2.362 77 K HA -0.109 4.210 4.320 -0.002 0.000 0.200 77 K C 1.809 178.276 176.600 -0.222 0.000 1.046 77 K CA 0.541 56.719 56.287 -0.180 0.000 0.952 77 K CB 0.099 32.541 32.500 -0.098 0.000 0.753 77 K HN 0.044 nan 8.250 nan 0.000 0.466 78 K N 0.921 121.192 120.400 -0.214 0.000 2.365 78 K HA -0.010 4.309 4.320 -0.002 0.000 0.199 78 K C 0.110 176.505 176.600 -0.341 0.000 1.045 78 K CA 0.555 56.733 56.287 -0.181 0.000 0.962 78 K CB 0.037 32.500 32.500 -0.062 0.000 0.759 78 K HN 0.071 nan 8.250 nan 0.000 0.469 79 K N -0.533 119.396 120.400 -0.785 0.000 3.096 79 K HA -0.238 4.081 4.320 -0.002 0.000 0.266 79 K C 0.625 176.657 176.600 -0.947 0.000 1.043 79 K CA 0.287 55.553 56.287 -1.702 0.000 0.758 79 K CB -1.844 29.849 32.500 -1.344 0.000 1.260 79 K HN 0.457 nan 8.250 nan 0.000 0.481 80 G N -0.534 107.960 108.800 -0.511 0.000 2.232 80 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.226 80 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.226 80 G C -0.178 174.235 174.900 -0.811 0.000 0.996 80 G CA 0.241 45.076 45.100 -0.442 0.000 0.626 80 G HN 0.533 nan 8.290 nan 0.000 0.509 81 H N 1.289 120.118 119.070 -0.400 0.000 2.588 81 H HA 0.474 5.030 4.556 -0.001 0.000 0.223 81 H C 1.249 176.452 175.328 -0.209 0.000 1.804 81 H CA 0.339 56.217 56.048 -0.284 0.000 1.269 81 H CB -0.441 29.213 29.762 -0.180 0.000 1.670 81 H HN 0.751 nan 8.280 nan 0.000 0.539 82 H N -0.802 118.285 119.070 0.028 0.000 2.581 82 H HA 0.176 4.731 4.556 -0.002 0.000 0.275 82 H C 0.434 175.782 175.328 0.034 0.000 1.126 82 H CA -0.160 55.903 56.048 0.024 0.000 1.097 82 H CB 0.526 30.299 29.762 0.018 0.000 1.626 82 H HN 0.275 nan 8.280 nan 0.000 0.565 83 E N 2.520 122.847 120.200 0.212 0.000 2.068 83 E HA -0.227 4.122 4.350 -0.002 0.000 0.207 83 E C 2.482 179.157 176.600 0.126 0.000 1.032 83 E CA 2.186 58.689 56.400 0.172 0.000 0.839 83 E CB -0.284 29.470 29.700 0.089 0.000 0.758 83 E HN 0.599 nan 8.360 nan 0.000 0.457 84 A N 0.802 123.679 122.820 0.095 0.000 1.877 84 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 84 A C 2.053 179.680 177.584 0.073 0.000 1.186 84 A CA 1.877 53.956 52.037 0.070 0.000 0.620 84 A CB -0.629 18.402 19.000 0.051 0.000 0.822 84 A HN 0.174 nan 8.150 nan 0.000 0.443 85 E N -0.639 119.611 120.200 0.084 0.000 2.209 85 E HA -0.121 4.228 4.350 -0.002 0.000 0.196 85 E C 1.679 178.316 176.600 0.062 0.000 0.993 85 E CA 0.746 57.186 56.400 0.067 0.000 0.819 85 E CB -0.226 29.512 29.700 0.064 0.000 0.745 85 E HN 0.478 nan 8.360 nan 0.000 0.477 86 L N 0.328 121.595 121.223 0.074 0.000 2.270 86 L HA -0.019 4.320 4.340 -0.002 0.000 0.210 86 L C 1.703 178.603 176.870 0.051 0.000 1.104 86 L CA 1.277 56.144 54.840 0.046 0.000 0.804 86 L CB -0.091 41.981 42.059 0.021 0.000 0.937 86 L HN -0.047 nan 8.230 nan 0.000 0.450 87 K N 0.077 120.513 120.400 0.061 0.000 1.977 87 K HA -0.178 4.141 4.320 -0.002 0.000 0.218 87 K C -0.352 176.288 176.600 0.067 0.000 1.051 87 K CA 2.086 58.409 56.287 0.060 0.000 0.953 87 K CB -1.477 31.056 32.500 0.054 0.000 0.727 87 K HN 0.253 nan 8.250 nan 0.000 0.445 88 P HA -0.206 nan 4.420 nan 0.000 0.216 88 P C 1.478 178.842 177.300 0.107 0.000 1.153 88 P CA 1.242 64.386 63.100 0.074 0.000 0.858 88 P CB 0.012 31.754 31.700 0.070 0.000 0.789 89 L N -0.194 121.090 121.223 0.102 0.000 2.017 89 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 89 L C 2.508 179.469 176.870 0.151 0.000 1.073 89 L CA 2.205 57.109 54.840 0.108 0.000 0.745 89 L CB -1.431 40.645 42.059 0.027 0.000 0.894 89 L HN -0.073 nan 8.230 nan 0.000 0.432 90 A N -1.365 121.531 122.820 0.127 0.000 1.969 90 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 90 A C 2.290 180.019 177.584 0.242 0.000 1.169 90 A CA 1.600 53.775 52.037 0.230 0.000 0.635 90 A CB -0.610 18.484 19.000 0.156 0.000 0.810 90 A HN 0.647 nan 8.150 nan 0.000 0.445 91 Q N 0.379 120.259 119.800 0.134 0.000 2.079 91 Q HA -0.161 4.178 4.340 -0.002 0.000 0.200 91 Q C 2.211 178.204 176.000 -0.012 0.000 0.974 91 Q CA 2.143 57.977 55.803 0.051 0.000 0.840 91 Q CB -0.172 28.582 28.738 0.026 0.000 0.898 91 Q HN 0.764 nan 8.270 nan 0.000 0.430 92 S N -1.102 114.624 115.700 0.043 0.000 2.436 92 S HA -0.117 4.352 4.470 -0.002 0.000 0.228 92 S C 1.371 175.798 174.600 -0.288 0.000 1.014 92 S CA 0.952 59.057 58.200 -0.157 0.000 0.950 92 S CB -0.361 62.784 63.200 -0.091 0.000 0.784 92 S HN 0.493 nan 8.310 nan 0.000 0.504 93 H N 1.429 120.485 119.070 -0.024 0.000 2.502 93 H HA 0.469 5.024 4.556 -0.002 0.000 0.283 93 H C 2.254 177.439 175.328 -0.239 0.000 1.015 93 H CA 0.879 56.975 56.048 0.079 0.000 1.298 93 H CB -0.280 29.674 29.762 0.321 0.000 1.411 93 H HN 0.587 nan 8.280 nan 0.000 0.556 94 A N -0.704 121.934 122.820 -0.303 0.000 1.997 94 A HA 0.009 4.328 4.320 -0.002 0.000 0.212 94 A C 1.984 179.054 177.584 -0.857 0.000 1.178 94 A CA 1.394 52.872 52.037 -0.932 0.000 0.698 94 A CB -0.036 18.602 19.000 -0.602 0.000 0.842 94 A HN 0.359 nan 8.150 nan 0.000 0.458 95 T N -1.238 113.028 114.554 -0.479 0.000 3.038 95 T HA 0.090 4.439 4.350 -0.002 0.000 0.244 95 T C 1.872 176.360 174.700 -0.354 0.000 1.016 95 T CA 1.192 63.068 62.100 -0.373 0.000 1.098 95 T CB 0.184 68.914 68.868 -0.230 0.000 0.954 95 T HN 0.499 nan 8.240 nan 0.000 0.469 96 K N 0.175 120.321 120.400 -0.423 0.000 2.172 96 K HA 0.033 4.352 4.320 -0.002 0.000 0.203 96 K C 2.113 178.490 176.600 -0.373 0.000 1.040 96 K CA 0.521 56.559 56.287 -0.415 0.000 0.974 96 K CB 0.090 32.274 32.500 -0.527 0.000 0.857 96 K HN 0.217 nan 8.250 nan 0.000 0.464 97 H N 0.781 119.677 119.070 -0.289 0.000 2.415 97 H HA 0.162 4.717 4.556 -0.002 0.000 0.297 97 H C 0.032 175.190 175.328 -0.284 0.000 1.048 97 H CA 0.843 56.706 56.048 -0.310 0.000 1.365 97 H CB 0.082 29.581 29.762 -0.438 0.000 1.421 97 H HN 0.091 nan 8.280 nan 0.000 0.533 98 K N 0.484 120.720 120.400 -0.273 0.000 3.851 98 K HA -0.097 4.222 4.320 -0.002 0.000 0.284 98 K C -1.238 175.295 176.600 -0.111 0.000 1.048 98 K CA 0.021 56.101 56.287 -0.344 0.000 0.862 98 K CB -1.120 31.233 32.500 -0.245 0.000 1.439 98 K HN 0.131 nan 8.250 nan 0.000 0.446 99 I N 2.102 122.668 120.570 -0.006 0.000 2.306 99 I HA 0.225 4.394 4.170 -0.002 0.000 0.288 99 I C -1.739 174.513 176.117 0.224 0.000 1.036 99 I CA -2.806 58.574 61.300 0.132 0.000 1.221 99 I CB 0.169 38.361 38.000 0.321 0.000 1.385 99 I HN 0.054 nan 8.210 nan 0.000 0.472 100 P HA 0.118 nan 4.420 nan 0.000 0.269 100 P C 1.218 178.520 177.300 0.003 0.000 1.215 100 P CA -0.319 62.740 63.100 -0.069 0.000 0.780 100 P CB 1.289 32.776 31.700 -0.354 0.000 0.898 101 I N 0.837 121.419 120.570 0.020 0.000 2.423 101 I HA -0.204 3.965 4.170 -0.002 0.000 0.254 101 I C 2.023 178.061 176.117 -0.132 0.000 1.151 101 I CA 1.694 62.965 61.300 -0.049 0.000 1.421 101 I CB -1.338 36.604 38.000 -0.097 0.000 1.079 101 I HN 0.426 nan 8.210 nan 0.000 0.431 102 K N 0.618 120.893 120.400 -0.208 0.000 2.147 102 K HA -0.186 4.133 4.320 -0.002 0.000 0.205 102 K C 1.997 178.239 176.600 -0.596 0.000 1.049 102 K CA 1.391 57.448 56.287 -0.384 0.000 0.936 102 K CB -0.333 31.957 32.500 -0.350 0.000 0.722 102 K HN 0.160 nan 8.250 nan 0.000 0.446 103 Y N 0.425 120.462 120.300 -0.438 0.000 2.314 103 Y HA 0.002 4.551 4.550 -0.002 0.000 0.293 103 Y C 1.804 177.656 175.900 -0.080 0.000 1.129 103 Y CA 0.589 58.538 58.100 -0.251 0.000 1.201 103 Y CB -0.409 38.087 38.460 0.060 0.000 0.999 103 Y HN -0.031 nan 8.280 nan 0.000 0.541 104 L N -0.559 120.733 121.223 0.116 0.000 2.141 104 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 104 L C 2.139 179.056 176.870 0.079 0.000 1.094 104 L CA 1.282 56.200 54.840 0.130 0.000 0.763 104 L CB -0.481 41.612 42.059 0.058 0.000 0.908 104 L HN 0.180 nan 8.230 nan 0.000 0.437 105 E N -0.166 120.006 120.200 -0.047 0.000 2.072 105 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 105 E C 2.164 178.827 176.600 0.105 0.000 0.985 105 E CA 1.068 57.459 56.400 -0.016 0.000 0.801 105 E CB -0.028 29.604 29.700 -0.113 0.000 0.750 105 E HN 0.295 nan 8.360 nan 0.000 0.452 106 F N 0.697 120.641 119.950 -0.008 0.000 2.102 106 F HA -0.158 4.368 4.527 -0.002 0.000 0.298 106 F C 2.297 178.109 175.800 0.021 0.000 1.105 106 F CA 0.685 58.613 58.000 -0.120 0.000 1.239 106 F CB -0.789 37.973 39.000 -0.396 0.000 0.991 106 F HN 0.044 nan 8.300 nan 0.000 0.474 107 I N -0.970 119.751 120.570 0.251 0.000 2.546 107 I HA -0.239 3.930 4.170 -0.002 0.000 0.255 107 I C 2.193 178.416 176.117 0.177 0.000 1.163 107 I CA 0.795 62.209 61.300 0.190 0.000 1.457 107 I CB -0.192 37.922 38.000 0.190 0.000 1.092 107 I HN -0.005 nan 8.210 nan 0.000 0.434 108 S N 0.324 116.135 115.700 0.184 0.000 2.382 108 S HA -0.249 4.220 4.470 -0.002 0.000 0.228 108 S C 1.828 176.536 174.600 0.180 0.000 1.027 108 S CA 1.567 59.871 58.200 0.173 0.000 0.991 108 S CB -0.226 63.071 63.200 0.162 0.000 0.823 108 S HN 0.544 nan 8.310 nan 0.000 0.469 109 E N 1.077 121.393 120.200 0.193 0.000 2.106 109 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 109 E C 2.073 178.789 176.600 0.193 0.000 0.984 109 E CA 0.942 57.461 56.400 0.199 0.000 0.806 109 E CB -0.202 29.637 29.700 0.232 0.000 0.750 109 E HN 0.482 nan 8.360 nan 0.000 0.458 110 A N 0.775 123.696 122.820 0.169 0.000 1.930 110 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 110 A C 2.095 179.771 177.584 0.153 0.000 1.175 110 A CA 0.946 53.059 52.037 0.127 0.000 0.627 110 A CB -0.455 18.583 19.000 0.063 0.000 0.815 110 A HN 0.300 nan 8.150 nan 0.000 0.443 111 I N -0.371 120.291 120.570 0.153 0.000 2.179 111 I HA -0.244 3.925 4.170 -0.002 0.000 0.242 111 I C 2.234 178.436 176.117 0.143 0.000 1.088 111 I CA 1.316 62.707 61.300 0.152 0.000 1.357 111 I CB -0.261 37.843 38.000 0.173 0.000 1.051 111 I HN 0.275 nan 8.210 nan 0.000 0.409 112 I N -0.073 120.614 120.570 0.195 0.000 2.361 112 I HA -0.331 3.838 4.170 -0.002 0.000 0.251 112 I C 2.584 178.834 176.117 0.222 0.000 1.133 112 I CA 1.444 62.896 61.300 0.253 0.000 1.413 112 I CB -0.471 37.710 38.000 0.302 0.000 1.073 112 I HN 0.320 nan 8.210 nan 0.000 0.424 113 H N 0.310 119.450 119.070 0.116 0.000 2.326 113 H HA -0.112 4.443 4.556 -0.002 0.000 0.301 113 H C 2.160 177.541 175.328 0.088 0.000 1.081 113 H CA 1.823 57.930 56.048 0.098 0.000 1.334 113 H CB 0.077 29.875 29.762 0.061 0.000 1.385 113 H HN 0.023 nan 8.280 nan 0.000 0.504 114 V N 0.847 120.861 119.914 0.167 0.000 2.358 114 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 114 V C 2.591 178.663 176.094 -0.037 0.000 1.047 114 V CA 1.613 63.957 62.300 0.073 0.000 1.035 114 V CB -0.527 31.353 31.823 0.095 0.000 0.658 114 V HN 0.436 nan 8.190 nan 0.000 0.452 115 L N -0.394 120.765 121.223 -0.106 0.000 2.046 115 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 115 L C 2.595 179.286 176.870 -0.300 0.000 1.077 115 L CA 2.301 56.977 54.840 -0.274 0.000 0.747 115 L CB -0.990 40.537 42.059 -0.887 0.000 0.896 115 L HN 0.459 nan 8.230 nan 0.000 0.432 116 H N 0.145 119.038 119.070 -0.294 0.000 2.352 116 H HA -0.151 4.404 4.556 -0.001 0.000 0.299 116 H C 2.404 177.694 175.328 -0.063 0.000 1.097 116 H CA 2.028 58.107 56.048 0.052 0.000 1.311 116 H CB 0.142 29.988 29.762 0.140 0.000 1.377 116 H HN 0.170 nan 8.280 nan 0.000 0.504 117 S N -0.020 115.600 115.700 -0.134 0.000 2.345 117 S HA -0.079 4.390 4.470 -0.002 0.000 0.220 117 S C 2.048 176.501 174.600 -0.245 0.000 1.031 117 S CA 1.367 59.445 58.200 -0.203 0.000 0.996 117 S CB -0.080 63.016 63.200 -0.172 0.000 0.882 117 S HN 0.464 nan 8.310 nan 0.000 0.445 118 R N 0.060 120.378 120.500 -0.303 0.000 2.240 118 R HA 0.112 4.451 4.340 -0.002 0.000 0.203 118 R C 0.253 176.084 176.300 -0.782 0.000 1.011 118 R CA 0.717 56.499 56.100 -0.530 0.000 1.007 118 R CB 0.080 29.994 30.300 -0.643 0.000 0.911 118 R HN 0.432 nan 8.270 nan 0.000 0.468 119 H N -0.510 118.504 119.070 -0.093 0.000 2.674 119 H HA 0.176 4.731 4.556 -0.002 0.000 0.235 119 H C -1.917 173.416 175.328 0.007 0.000 1.330 119 H CA -1.767 54.254 56.048 -0.045 0.000 1.052 119 H CB 0.930 30.657 29.762 -0.059 0.000 1.954 119 H HN 0.058 nan 8.280 nan 0.000 0.566 120 P HA -0.158 nan 4.420 nan 0.000 0.216 120 P C 1.868 179.212 177.300 0.074 0.000 1.154 120 P CA 1.545 64.632 63.100 -0.021 0.000 0.865 120 P CB -0.072 31.559 31.700 -0.115 0.000 0.789 121 G N -0.758 108.089 108.800 0.078 0.000 2.443 121 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.219 121 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.219 121 G C 1.350 176.340 174.900 0.151 0.000 1.131 121 G CA 0.411 45.568 45.100 0.094 0.000 0.775 121 G HN 0.268 nan 8.290 nan 0.000 0.547 122 N N -0.698 118.128 118.700 0.211 0.000 2.234 122 N HA 0.178 4.917 4.740 -0.002 0.000 0.227 122 N C -0.940 174.786 175.510 0.360 0.000 1.151 122 N CA -0.263 52.947 53.050 0.266 0.000 0.865 122 N CB 0.673 39.279 38.487 0.199 0.000 1.066 122 N HN 0.210 nan 8.380 nan 0.000 0.515 123 F N 0.623 120.637 119.950 0.107 0.000 2.566 123 F HA 0.428 4.954 4.527 -0.002 0.000 0.352 123 F C 0.861 176.726 175.800 0.108 0.000 1.534 123 F CA -0.933 57.136 58.000 0.115 0.000 1.097 123 F CB 0.094 39.177 39.000 0.138 0.000 1.488 123 F HN -0.143 nan 8.300 nan 0.000 0.562 124 G N 0.557 109.370 108.800 0.023 0.000 2.525 124 G HA2 0.356 4.315 3.960 -0.002 0.000 0.276 124 G HA3 0.356 4.315 3.960 -0.002 0.000 0.276 124 G C 1.091 175.908 174.900 -0.138 0.000 1.388 124 G CA 0.067 45.155 45.100 -0.019 0.000 1.050 124 G HN 0.492 nan 8.290 nan 0.000 0.520 125 A N -0.997 121.772 122.820 -0.085 0.000 1.930 125 A HA -0.004 4.315 4.320 -0.002 0.000 0.217 125 A C 1.979 179.481 177.584 -0.137 0.000 1.175 125 A CA 2.113 54.085 52.037 -0.109 0.000 0.627 125 A CB -0.355 18.612 19.000 -0.055 0.000 0.815 125 A HN 0.479 nan 8.150 nan 0.000 0.443 126 D N 0.045 120.382 120.400 -0.104 0.000 2.149 126 D HA 0.031 4.671 4.640 -0.002 0.000 0.201 126 D C 2.187 178.411 176.300 -0.127 0.000 0.972 126 D CA 1.365 55.308 54.000 -0.095 0.000 0.835 126 D CB -0.367 40.398 40.800 -0.058 0.000 0.966 126 D HN 0.405 nan 8.370 nan 0.000 0.476 127 A N 0.691 123.420 122.820 -0.153 0.000 1.969 127 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 127 A C 2.114 179.472 177.584 -0.376 0.000 1.169 127 A CA 1.489 53.431 52.037 -0.158 0.000 0.635 127 A CB -0.550 18.416 19.000 -0.056 0.000 0.810 127 A HN 0.224 nan 8.150 nan 0.000 0.445 128 Q N -0.597 118.789 119.800 -0.691 0.000 2.123 128 Q HA -0.056 4.283 4.340 -0.002 0.000 0.199 128 Q C 2.018 177.866 176.000 -0.253 0.000 0.966 128 Q CA 1.370 56.712 55.803 -0.769 0.000 0.845 128 Q CB -0.469 27.843 28.738 -0.710 0.000 0.907 128 Q HN 0.551 nan 8.270 nan 0.000 0.439 129 G N 0.336 109.019 108.800 -0.194 0.000 2.418 129 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 129 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 129 G C 1.437 176.275 174.900 -0.102 0.000 1.158 129 G CA 0.816 45.849 45.100 -0.113 0.000 0.771 129 G HN 0.482 nan 8.290 nan 0.000 0.545 130 A N 0.260 123.011 122.820 -0.115 0.000 1.898 130 A HA 0.025 4.344 4.320 -0.002 0.000 0.216 130 A C 2.309 179.833 177.584 -0.100 0.000 1.181 130 A CA 2.220 54.179 52.037 -0.130 0.000 0.620 130 A CB -0.377 18.555 19.000 -0.113 0.000 0.819 130 A HN 0.378 nan 8.150 nan 0.000 0.442 131 M N 0.753 120.352 119.600 -0.002 0.000 2.108 131 M HA -0.158 4.321 4.480 -0.002 0.000 0.261 131 M C 1.700 178.041 176.300 0.067 0.000 1.066 131 M CA 2.282 57.644 55.300 0.102 0.000 1.107 131 M CB -0.938 31.863 32.600 0.334 0.000 1.356 131 M HN 0.539 nan 8.290 nan 0.000 0.406 132 N N -0.147 118.583 118.700 0.050 0.000 2.120 132 N HA -0.198 4.541 4.740 -0.002 0.000 0.188 132 N C 1.733 177.245 175.510 0.003 0.000 1.024 132 N CA 1.812 54.889 53.050 0.045 0.000 0.852 132 N CB -0.205 38.298 38.487 0.027 0.000 1.003 132 N HN 0.457 nan 8.380 nan 0.000 0.424 133 K N -0.550 119.819 120.400 -0.052 0.000 2.063 133 K HA -0.057 4.262 4.320 -0.002 0.000 0.208 133 K C 1.829 178.372 176.600 -0.096 0.000 1.048 133 K CA 1.274 57.508 56.287 -0.089 0.000 0.928 133 K CB -0.240 32.166 32.500 -0.155 0.000 0.713 133 K HN 0.321 nan 8.250 nan 0.000 0.442 134 A N 0.646 123.387 122.820 -0.131 0.000 1.968 134 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 134 A C 1.968 179.598 177.584 0.077 0.000 1.169 134 A CA 1.001 52.985 52.037 -0.088 0.000 0.638 134 A CB -0.342 18.592 19.000 -0.110 0.000 0.812 134 A HN 0.236 nan 8.150 nan 0.000 0.446 135 L N -0.915 120.354 121.223 0.077 0.000 2.179 135 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 135 L C 2.474 179.441 176.870 0.162 0.000 1.096 135 L CA 1.030 55.964 54.840 0.156 0.000 0.779 135 L CB -0.479 41.661 42.059 0.136 0.000 0.922 135 L HN 0.445 nan 8.230 nan 0.000 0.443 136 E N 0.170 120.416 120.200 0.078 0.000 2.106 136 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 136 E C 2.103 178.723 176.600 0.033 0.000 0.984 136 E CA 0.995 57.417 56.400 0.036 0.000 0.806 136 E CB -0.098 29.608 29.700 0.009 0.000 0.750 136 E HN 0.251 nan 8.360 nan 0.000 0.458 137 L N 0.790 122.055 121.223 0.070 0.000 2.046 137 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 137 L C 2.147 179.098 176.870 0.136 0.000 1.077 137 L CA 1.549 56.453 54.840 0.107 0.000 0.747 137 L CB -0.559 41.596 42.059 0.160 0.000 0.896 137 L HN 0.081 nan 8.230 nan 0.000 0.432 138 F N 0.410 120.358 119.950 -0.003 0.000 2.134 138 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 138 F C 2.464 178.178 175.800 -0.143 0.000 1.097 138 F CA 1.608 59.532 58.000 -0.127 0.000 1.264 138 F CB -0.365 38.556 39.000 -0.130 0.000 1.001 138 F HN 0.015 nan 8.300 nan 0.000 0.479 139 R N 0.449 120.736 120.500 -0.355 0.000 2.092 139 R HA -0.151 4.188 4.340 -0.002 0.000 0.231 139 R C 2.379 178.457 176.300 -0.370 0.000 1.119 139 R CA 1.542 57.344 56.100 -0.497 0.000 0.970 139 R CB -0.496 29.670 30.300 -0.223 0.000 0.864 139 R HN 0.336 nan 8.270 nan 0.000 0.440 140 K N 0.937 121.216 120.400 -0.202 0.000 2.097 140 K HA -0.156 4.163 4.320 -0.002 0.000 0.205 140 K C 1.076 177.585 176.600 -0.151 0.000 1.050 140 K CA 1.845 58.046 56.287 -0.143 0.000 0.938 140 K CB 0.095 32.556 32.500 -0.065 0.000 0.718 140 K HN -0.026 nan 8.250 nan 0.000 0.442 141 D N 0.767 121.083 120.400 -0.139 0.000 2.183 141 D HA -0.079 4.560 4.640 -0.002 0.000 0.203 141 D C 1.855 178.027 176.300 -0.213 0.000 0.969 141 D CA 0.612 54.555 54.000 -0.095 0.000 0.842 141 D CB 0.076 40.907 40.800 0.051 0.000 0.957 141 D HN 0.195 nan 8.370 nan 0.000 0.484 142 I N 0.866 121.181 120.570 -0.425 0.000 2.315 142 I HA -0.176 3.993 4.170 -0.002 0.000 0.248 142 I C 2.207 177.972 176.117 -0.586 0.000 1.117 142 I CA 0.635 61.599 61.300 -0.559 0.000 1.404 142 I CB -0.526 36.935 38.000 -0.898 0.000 1.071 142 I HN -0.095 nan 8.210 nan 0.000 0.419 143 A N 0.703 123.233 122.820 -0.482 0.000 1.933 143 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 143 A C 2.516 180.027 177.584 -0.122 0.000 1.175 143 A CA 1.716 53.560 52.037 -0.321 0.000 0.628 143 A CB -0.599 18.270 19.000 -0.218 0.000 0.814 143 A HN 0.428 nan 8.150 nan 0.000 0.444 144 A N -0.558 122.196 122.820 -0.109 0.000 1.969 144 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 144 A C 1.991 179.577 177.584 0.002 0.000 1.169 144 A CA 1.924 53.938 52.037 -0.039 0.000 0.635 144 A CB -0.256 18.723 19.000 -0.035 0.000 0.810 144 A HN 0.339 nan 8.150 nan 0.000 0.445 145 K N -0.871 119.522 120.400 -0.011 0.000 2.103 145 K HA 0.006 4.325 4.320 -0.002 0.000 0.204 145 K C 1.660 178.366 176.600 0.176 0.000 1.052 145 K CA 0.881 57.202 56.287 0.056 0.000 0.945 145 K CB -0.666 31.855 32.500 0.036 0.000 0.722 145 K HN 0.522 nan 8.250 nan 0.000 0.443 146 Y N 1.593 121.901 120.300 0.013 0.000 2.128 146 Y HA -0.178 4.370 4.550 -0.003 0.000 0.284 146 Y C 2.219 178.150 175.900 0.050 0.000 1.154 146 Y CA 0.983 59.127 58.100 0.074 0.000 1.149 146 Y CB -0.587 37.922 38.460 0.081 0.000 0.976 146 Y HN 0.106 nan 8.280 nan 0.000 0.505 147 K N 0.629 121.132 120.400 0.172 0.000 2.057 147 K HA -0.219 4.100 4.320 -0.002 0.000 0.207 147 K C 1.789 178.427 176.600 0.062 0.000 1.049 147 K CA 1.868 58.201 56.287 0.076 0.000 0.931 147 K CB -0.108 32.413 32.500 0.036 0.000 0.714 147 K HN 0.369 nan 8.250 nan 0.000 0.440 148 E N 0.396 120.636 120.200 0.066 0.000 2.106 148 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 148 E C 1.863 178.493 176.600 0.051 0.000 0.984 148 E CA 0.954 57.383 56.400 0.048 0.000 0.806 148 E CB 0.031 29.757 29.700 0.044 0.000 0.750 148 E HN 0.299 nan 8.360 nan 0.000 0.458 149 L N -0.748 120.520 121.223 0.074 0.000 2.478 149 L HA 0.088 4.427 4.340 -0.002 0.000 0.223 149 L C 1.388 178.282 176.870 0.041 0.000 1.140 149 L CA 0.540 55.413 54.840 0.054 0.000 0.842 149 L CB 0.089 42.187 42.059 0.065 0.000 0.953 149 L HN 0.327 nan 8.230 nan 0.000 0.452 150 G N -1.057 107.776 108.800 0.055 0.000 2.144 150 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.218 150 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.218 150 G C -0.224 174.724 174.900 0.081 0.000 0.988 150 G CA -0.276 44.850 45.100 0.044 0.000 0.659 150 G HN 0.238 nan 8.290 nan 0.000 0.522 151 Y N 1.131 121.378 120.300 -0.089 0.000 2.393 151 Y HA 0.552 5.103 4.550 0.002 0.000 0.341 151 Y C 0.423 176.253 175.900 -0.117 0.000 0.988 151 Y CA -0.034 57.970 58.100 -0.160 0.000 1.078 151 Y CB 1.359 39.619 38.460 -0.333 0.000 1.203 151 Y HN 1.121 nan 8.280 nan 0.000 0.453 152 Q N 2.646 122.057 119.800 -0.648 0.000 0.605 152 Q HA -0.012 4.327 4.340 -0.002 0.000 0.335 152 Q C -0.852 174.969 176.000 -0.297 0.000 1.095 152 Q CA 1.663 57.061 55.803 -0.676 0.000 0.224 152 Q CB -1.161 26.758 28.738 -1.365 0.000 5.584 152 Q HN 1.233 nan 8.270 nan 0.000 0.326 153 G N 0.000 108.663 108.800 -0.229 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925