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 2gjd_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLCLQRLQEE RKKWRKDHPF GFYAKPVKKA DGSMDLQKWE AGIPGKEGTN DATA SEQUENCE WAGGVYPITV EYPNEYPSKP PKVKFPAGFY HPNVYPSGTI CLSILNEDQD DATA SEQUENCE WRPAITLKQI VLGVQDLLDS PNPNSPAQEP AWRSFSRNKA EYDKKVLLQA DATA SEQUENCE KQYSK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.613 174.600 0.021 0.000 1.055 3 S CA 0.000 58.212 58.200 0.020 0.000 1.107 3 S CB 0.000 63.215 63.200 0.025 0.000 0.593 4 L N 2.259 123.491 121.223 0.014 0.000 2.046 4 L HA -0.001 4.336 4.340 -0.005 0.000 0.208 4 L C 2.591 179.472 176.870 0.017 0.000 1.077 4 L CA 2.497 57.340 54.840 0.004 0.000 0.747 4 L CB -0.853 41.197 42.059 -0.015 0.000 0.896 4 L HN 0.967 nan 8.230 nan 0.000 0.432 5 C N -0.328 118.998 119.300 0.043 0.000 2.367 5 C HA -0.248 4.209 4.460 -0.005 0.000 0.276 5 C C 2.739 177.796 174.990 0.113 0.000 1.195 5 C CA 1.682 60.774 59.018 0.122 0.000 1.756 5 C CB -1.176 26.651 27.740 0.147 0.000 2.046 5 C HN 0.608 nan 8.230 nan 0.000 0.453 6 L N 0.262 121.526 121.223 0.069 0.000 2.156 6 L HA -0.129 4.208 4.340 -0.005 0.000 0.208 6 L C 2.792 179.693 176.870 0.052 0.000 1.095 6 L CA 1.775 56.648 54.840 0.055 0.000 0.770 6 L CB -1.005 41.079 42.059 0.042 0.000 0.914 6 L HN 0.570 nan 8.230 nan 0.000 0.439 7 Q N 0.617 120.443 119.800 0.043 0.000 2.084 7 Q HA -0.265 4.072 4.340 -0.005 0.000 0.202 7 Q C 2.335 178.363 176.000 0.047 0.000 0.978 7 Q CA 1.597 57.422 55.803 0.038 0.000 0.844 7 Q CB 0.071 28.823 28.738 0.024 0.000 0.898 7 Q HN 0.195 nan 8.270 nan 0.000 0.426 8 R N 0.484 121.013 120.500 0.050 0.000 2.081 8 R HA -0.085 4.252 4.340 -0.005 0.000 0.235 8 R C 2.127 178.485 176.300 0.097 0.000 1.131 8 R CA 1.500 57.638 56.100 0.063 0.000 0.960 8 R CB -0.657 29.662 30.300 0.032 0.000 0.856 8 R HN 0.382 nan 8.270 nan 0.000 0.436 9 L N 0.329 121.601 121.223 0.083 0.000 2.083 9 L HA -0.169 4.168 4.340 -0.005 0.000 0.209 9 L C 2.515 179.472 176.870 0.145 0.000 1.083 9 L CA 1.229 56.087 54.840 0.030 0.000 0.752 9 L CB -0.520 41.506 42.059 -0.055 0.000 0.899 9 L HN 0.262 nan 8.230 nan 0.000 0.433 10 Q N 0.115 119.979 119.800 0.107 0.000 2.124 10 Q HA -0.224 4.113 4.340 -0.005 0.000 0.202 10 Q C 2.062 178.133 176.000 0.119 0.000 0.977 10 Q CA 1.477 57.344 55.803 0.106 0.000 0.850 10 Q CB -0.147 28.631 28.738 0.066 0.000 0.901 10 Q HN 0.614 nan 8.270 nan 0.000 0.429 11 E N 0.434 120.695 120.200 0.102 0.000 2.077 11 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 11 E C 1.966 178.652 176.600 0.142 0.000 0.989 11 E CA 0.634 57.095 56.400 0.101 0.000 0.800 11 E CB 0.129 29.872 29.700 0.071 0.000 0.746 11 E HN 0.286 nan 8.360 nan 0.000 0.452 12 E N 0.594 120.887 120.200 0.155 0.000 2.077 12 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 12 E C 2.068 178.888 176.600 0.367 0.000 0.989 12 E CA 0.675 57.187 56.400 0.187 0.000 0.800 12 E CB -0.154 29.558 29.700 0.020 0.000 0.746 12 E HN 0.174 nan 8.360 nan 0.000 0.452 13 R N 1.261 122.023 120.500 0.437 0.000 2.073 13 R HA -0.146 4.192 4.340 -0.005 0.000 0.234 13 R C 2.414 178.900 176.300 0.311 0.000 1.134 13 R CA 1.778 58.138 56.100 0.434 0.000 0.952 13 R CB -0.075 30.354 30.300 0.214 0.000 0.850 13 R HN -0.019 nan 8.270 nan 0.000 0.433 14 K N 0.658 121.187 120.400 0.215 0.000 2.032 14 K HA -0.185 4.132 4.320 -0.005 0.000 0.209 14 K C 1.885 178.594 176.600 0.181 0.000 1.048 14 K CA 1.752 58.137 56.287 0.164 0.000 0.927 14 K CB 0.041 32.610 32.500 0.114 0.000 0.712 14 K HN 0.111 nan 8.250 nan 0.000 0.441 15 K N -0.176 120.343 120.400 0.199 0.000 2.057 15 K HA -0.185 4.132 4.320 -0.005 0.000 0.207 15 K C 2.003 178.744 176.600 0.234 0.000 1.049 15 K CA 1.514 57.908 56.287 0.178 0.000 0.931 15 K CB -0.332 32.270 32.500 0.169 0.000 0.714 15 K HN 0.430 nan 8.250 nan 0.000 0.440 16 W N 2.379 123.778 121.300 0.165 0.000 2.355 16 W HA -0.158 4.499 4.660 -0.005 0.000 0.309 16 W C 1.622 178.301 176.519 0.267 0.000 1.206 16 W CA 1.252 58.722 57.345 0.209 0.000 1.284 16 W CB -0.058 29.548 29.460 0.242 0.000 1.145 16 W HN 0.010 nan 8.180 nan 0.000 0.502 17 R N 0.719 121.449 120.500 0.383 0.000 2.096 17 R HA -0.194 4.143 4.340 -0.005 0.000 0.235 17 R C 1.998 178.384 176.300 0.143 0.000 1.127 17 R CA 1.829 58.090 56.100 0.268 0.000 0.968 17 R CB -0.665 29.767 30.300 0.220 0.000 0.861 17 R HN 0.104 nan 8.270 nan 0.000 0.440 18 K N 0.971 121.431 120.400 0.101 0.000 2.057 18 K HA -0.105 4.212 4.320 -0.005 0.000 0.206 18 K C -0.260 176.318 176.600 -0.038 0.000 1.050 18 K CA 1.523 57.831 56.287 0.035 0.000 0.935 18 K CB 0.121 32.644 32.500 0.039 0.000 0.715 18 K HN 0.008 nan 8.250 nan 0.000 0.439 19 D N -0.428 119.923 120.400 -0.082 0.000 2.937 19 D HA 0.213 4.850 4.640 -0.005 0.000 0.215 19 D C -1.622 174.471 176.300 -0.345 0.000 1.274 19 D CA -0.674 53.196 54.000 -0.216 0.000 0.869 19 D CB 0.805 41.519 40.800 -0.144 0.000 1.675 19 D HN 0.407 nan 8.370 nan 0.000 0.538 20 H N 0.188 118.957 119.070 -0.501 0.000 3.017 20 H HA 0.607 5.160 4.556 -0.005 0.000 0.346 20 H C -2.898 172.148 175.328 -0.470 0.000 1.286 20 H CA -1.955 53.594 56.048 -0.832 0.000 1.120 20 H CB 0.349 28.922 29.762 -1.981 0.000 1.860 20 H HN 0.113 nan 8.280 nan 0.000 0.542 21 P HA 0.057 nan 4.420 nan 0.000 0.269 21 P C -0.374 177.063 177.300 0.229 0.000 1.209 21 P CA -0.229 62.786 63.100 -0.142 0.000 0.776 21 P CB 0.207 31.585 31.700 -0.536 0.000 0.876 22 F N 2.155 122.190 119.950 0.142 0.000 2.578 22 F HA 0.321 4.846 4.527 -0.005 0.000 0.376 22 F C 1.552 177.584 175.800 0.387 0.000 1.085 22 F CA 1.727 59.851 58.000 0.206 0.000 1.260 22 F CB -0.208 38.861 39.000 0.115 0.000 1.095 22 F HN 0.680 nan 8.300 nan 0.000 0.573 23 G N 4.075 112.558 108.800 -0.529 0.000 2.199 23 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.254 23 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.254 23 G C 0.031 174.922 174.900 -0.016 0.000 0.982 23 G CA -0.027 44.818 45.100 -0.424 0.000 0.632 23 G HN 0.560 nan 8.290 nan 0.000 0.529 24 F N 0.640 120.648 119.950 0.096 0.000 2.377 24 F HA 0.719 5.244 4.527 -0.004 0.000 0.328 24 F C 0.628 176.627 175.800 0.332 0.000 1.094 24 F CA -0.597 57.524 58.000 0.202 0.000 1.093 24 F CB 0.879 40.085 39.000 0.343 0.000 1.214 24 F HN 0.315 nan 8.300 nan 0.000 0.518 25 Y N -0.321 120.228 120.300 0.416 0.000 2.581 25 Y HA 0.898 5.444 4.550 -0.005 0.000 0.345 25 Y C -1.330 174.663 175.900 0.156 0.000 1.036 25 Y CA -2.104 56.186 58.100 0.317 0.000 1.042 25 Y CB 1.446 39.993 38.460 0.146 0.000 1.289 25 Y HN 0.765 nan 8.280 nan 0.000 0.471 26 A N 2.753 125.636 122.820 0.104 0.000 2.532 26 A HA 0.733 5.050 4.320 -0.005 0.000 0.296 26 A C -1.707 175.810 177.584 -0.112 0.000 1.058 26 A CA -0.908 50.986 52.037 -0.238 0.000 0.729 26 A CB 1.475 19.919 19.000 -0.926 0.000 1.285 26 A HN 1.024 nan 8.150 nan 0.000 0.396 27 K N 1.415 121.774 120.400 -0.069 0.000 2.562 27 K HA 0.657 4.974 4.320 -0.005 0.000 0.267 27 K C -3.380 172.832 176.600 -0.647 0.000 0.938 27 K CA -1.854 54.167 56.287 -0.443 0.000 0.840 27 K CB 2.028 34.398 32.500 -0.217 0.000 1.390 27 K HN 0.269 nan 8.250 nan 0.000 0.428 28 P HA -0.087 nan 4.420 nan 0.000 0.265 28 P C 0.028 177.113 177.300 -0.360 0.000 1.187 28 P CA -0.455 62.114 63.100 -0.886 0.000 0.766 28 P CB 0.503 31.719 31.700 -0.806 0.000 0.820 29 V N 0.739 120.540 119.914 -0.189 0.000 2.924 29 V HA 0.301 4.418 4.120 -0.005 0.000 0.305 29 V C 0.220 176.257 176.094 -0.096 0.000 1.073 29 V CA -0.369 61.874 62.300 -0.096 0.000 1.098 29 V CB 0.245 32.047 31.823 -0.034 0.000 1.000 29 V HN 0.229 nan 8.190 nan 0.000 0.484 30 K N 3.043 123.401 120.400 -0.069 0.000 2.172 30 K HA 0.475 4.792 4.320 -0.005 0.000 0.276 30 K C -0.146 176.432 176.600 -0.037 0.000 1.013 30 K CA -0.341 55.911 56.287 -0.058 0.000 0.913 30 K CB 1.528 33.998 32.500 -0.050 0.000 1.055 30 K HN 0.771 nan 8.250 nan 0.000 0.461 31 K N 0.427 120.807 120.400 -0.033 0.000 2.362 31 K HA 0.289 4.606 4.320 -0.005 0.000 0.245 31 K C 1.337 177.926 176.600 -0.018 0.000 1.040 31 K CA -0.276 55.999 56.287 -0.021 0.000 0.961 31 K CB 0.459 32.948 32.500 -0.018 0.000 1.252 31 K HN 0.571 nan 8.250 nan 0.000 0.503 32 A N 1.294 124.106 122.820 -0.013 0.000 1.972 32 A HA -0.174 4.143 4.320 -0.005 0.000 0.219 32 A C 1.356 178.933 177.584 -0.012 0.000 1.169 32 A CA 2.154 54.185 52.037 -0.011 0.000 0.635 32 A CB -0.603 18.392 19.000 -0.007 0.000 0.810 32 A HN 0.841 nan 8.150 nan 0.000 0.446 33 D N -2.527 117.866 120.400 -0.013 0.000 2.340 33 D HA 0.276 4.913 4.640 -0.005 0.000 0.220 33 D C 1.172 177.462 176.300 -0.016 0.000 1.039 33 D CA 0.954 54.947 54.000 -0.012 0.000 0.866 33 D CB -0.454 40.339 40.800 -0.011 0.000 0.913 33 D HN 0.769 nan 8.370 nan 0.000 0.523 34 G N 0.282 109.070 108.800 -0.020 0.000 2.195 34 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.246 34 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.246 34 G C 0.455 175.336 174.900 -0.032 0.000 0.984 34 G CA 0.400 45.485 45.100 -0.025 0.000 0.633 34 G HN 0.798 nan 8.290 nan 0.000 0.525 35 S N 0.034 115.716 115.700 -0.030 0.000 2.614 35 S HA 0.731 5.198 4.470 -0.005 0.000 0.265 35 S C 0.571 175.141 174.600 -0.049 0.000 1.303 35 S CA -0.370 57.809 58.200 -0.035 0.000 1.000 35 S CB 1.083 64.268 63.200 -0.025 0.000 0.935 35 S HN 0.383 nan 8.310 nan 0.000 0.551 36 M N 1.864 121.426 119.600 -0.063 0.000 2.216 36 M HA 0.237 4.714 4.480 -0.005 0.000 0.356 36 M C -0.359 175.898 176.300 -0.072 0.000 1.205 36 M CA -0.414 54.829 55.300 -0.096 0.000 1.122 36 M CB 0.736 33.251 32.600 -0.141 0.000 1.571 36 M HN 0.692 nan 8.290 nan 0.000 0.464 37 D N 3.596 123.952 120.400 -0.073 0.000 2.411 37 D HA 0.194 4.831 4.640 -0.005 0.000 0.225 37 D C 0.626 176.919 176.300 -0.012 0.000 1.156 37 D CA -0.066 53.920 54.000 -0.025 0.000 0.874 37 D CB 0.572 41.370 40.800 -0.004 0.000 1.034 37 D HN 0.599 nan 8.370 nan 0.000 0.502 38 L N 2.554 123.790 121.223 0.021 0.000 2.362 38 L HA -0.107 4.230 4.340 -0.005 0.000 0.219 38 L C 1.911 178.949 176.870 0.280 0.000 1.134 38 L CA 0.809 55.712 54.840 0.105 0.000 0.807 38 L CB -0.081 42.028 42.059 0.082 0.000 0.927 38 L HN 0.419 nan 8.230 nan 0.000 0.447 39 Q N -0.203 119.717 119.800 0.199 0.000 2.360 39 Q HA 0.044 4.381 4.340 -0.005 0.000 0.202 39 Q C 0.272 176.467 176.000 0.324 0.000 0.915 39 Q CA 0.219 56.168 55.803 0.243 0.000 0.943 39 Q CB 0.467 29.283 28.738 0.130 0.000 1.064 39 Q HN 0.187 nan 8.270 nan 0.000 0.511 40 K N 0.124 120.738 120.400 0.356 0.000 2.601 40 K HA 0.261 4.578 4.320 -0.005 0.000 0.249 40 K C -2.102 174.706 176.600 0.347 0.000 0.966 40 K CA -0.450 55.994 56.287 0.261 0.000 0.827 40 K CB 1.061 33.618 32.500 0.095 0.000 1.178 40 K HN -0.132 nan 8.250 nan 0.000 0.437 41 W N 2.047 123.319 121.300 -0.046 0.000 2.706 41 W HA 0.430 5.087 4.660 -0.005 0.000 0.346 41 W C -0.355 176.100 176.519 -0.107 0.000 1.071 41 W CA -0.621 56.682 57.345 -0.069 0.000 1.206 41 W CB 1.504 30.916 29.460 -0.080 0.000 1.413 41 W HN 0.442 nan 8.180 nan 0.000 0.542 42 E N 1.317 121.599 120.200 0.137 0.000 2.179 42 E HA 0.735 5.082 4.350 -0.005 0.000 0.275 42 E C -0.526 176.118 176.600 0.073 0.000 0.945 42 E CA -0.632 55.819 56.400 0.084 0.000 0.792 42 E CB 1.863 31.629 29.700 0.111 0.000 1.125 42 E HN 0.423 nan 8.360 nan 0.000 0.397 43 A N 1.881 124.638 122.820 -0.105 0.000 2.530 43 A HA 0.919 5.236 4.320 -0.005 0.000 0.288 43 A C -0.679 176.432 177.584 -0.788 0.000 1.172 43 A CA -0.467 51.316 52.037 -0.424 0.000 0.733 43 A CB 2.055 20.839 19.000 -0.360 0.000 1.320 43 A HN 0.586 nan 8.150 nan 0.000 0.419 44 G N -0.199 107.819 108.800 -1.304 0.000 2.682 44 G HA2 0.565 4.522 3.960 -0.005 0.000 0.300 44 G HA3 0.565 4.522 3.960 -0.005 0.000 0.300 44 G C -1.429 173.172 174.900 -0.499 0.000 1.391 44 G CA -0.319 44.235 45.100 -0.911 0.000 0.990 44 G HN 0.435 nan 8.290 nan 0.000 0.501 45 I N 3.071 123.459 120.570 -0.302 0.000 2.382 45 I HA 0.358 4.525 4.170 -0.005 0.000 0.285 45 I C -2.290 173.644 176.117 -0.305 0.000 1.007 45 I CA -3.305 57.760 61.300 -0.393 0.000 1.142 45 I CB 1.602 39.570 38.000 -0.054 0.000 1.289 45 I HN 0.218 nan 8.210 nan 0.000 0.453 46 P HA 0.177 nan 4.420 nan 0.000 0.279 46 P C 0.250 177.552 177.300 0.003 0.000 1.239 46 P CA -0.064 62.887 63.100 -0.249 0.000 0.789 46 P CB 1.172 32.698 31.700 -0.290 0.000 0.933 47 G N 3.029 111.979 108.800 0.251 0.000 2.544 47 G HA2 0.110 4.067 3.960 -0.005 0.000 0.242 47 G HA3 0.110 4.067 3.960 -0.005 0.000 0.242 47 G C -0.235 174.813 174.900 0.247 0.000 1.247 47 G CA -0.547 44.799 45.100 0.409 0.000 0.840 47 G HN 0.397 nan 8.290 nan 0.000 0.578 48 K N 0.777 121.323 120.400 0.244 0.000 2.322 48 K HA 0.085 4.402 4.320 -0.005 0.000 0.283 48 K C 0.604 177.327 176.600 0.204 0.000 1.042 48 K CA -0.139 56.269 56.287 0.202 0.000 0.958 48 K CB 1.282 33.888 32.500 0.176 0.000 0.984 48 K HN 0.712 nan 8.250 nan 0.000 0.473 49 E N 1.000 121.304 120.200 0.173 0.000 2.442 49 E HA -0.085 4.262 4.350 -0.005 0.000 0.262 49 E C 0.622 177.309 176.600 0.144 0.000 1.004 49 E CA 0.917 57.407 56.400 0.151 0.000 0.928 49 E CB 0.240 30.021 29.700 0.134 0.000 0.937 49 E HN 0.795 nan 8.360 nan 0.000 0.446 50 G N 2.833 111.712 108.800 0.131 0.000 2.176 50 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.253 50 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.253 50 G C 0.230 175.216 174.900 0.143 0.000 0.979 50 G CA 0.640 45.812 45.100 0.120 0.000 0.641 50 G HN 0.897 nan 8.290 nan 0.000 0.530 51 T N -3.122 111.544 114.554 0.186 0.000 2.926 51 T HA 0.614 4.961 4.350 -0.005 0.000 0.289 51 T C 0.993 175.827 174.700 0.224 0.000 1.054 51 T CA 0.001 62.245 62.100 0.240 0.000 1.015 51 T CB 1.475 70.551 68.868 0.347 0.000 1.167 51 T HN -0.114 nan 8.240 nan 0.000 0.526 52 N N -0.275 118.539 118.700 0.190 0.000 2.520 52 N HA -0.001 4.736 4.740 -0.005 0.000 0.185 52 N C 0.668 176.138 175.510 -0.068 0.000 1.068 52 N CA 0.661 53.717 53.050 0.011 0.000 0.911 52 N CB -0.323 38.103 38.487 -0.101 0.000 0.961 52 N HN 0.728 nan 8.380 nan 0.000 0.446 53 W N 1.505 122.889 121.300 0.139 0.000 2.905 53 W HA 0.346 5.004 4.660 -0.003 0.000 0.251 53 W C 0.940 177.621 176.519 0.270 0.000 1.305 53 W CA -0.406 57.068 57.345 0.215 0.000 1.465 53 W CB -0.255 29.311 29.460 0.176 0.000 1.122 53 W HN -0.122 nan 8.180 nan 0.000 0.659 54 A N 0.668 123.693 122.820 0.342 0.000 2.561 54 A HA 0.381 4.698 4.320 -0.005 0.000 0.234 54 A C 1.605 179.295 177.584 0.177 0.000 1.055 54 A CA 1.277 53.457 52.037 0.239 0.000 0.756 54 A CB -0.465 18.637 19.000 0.171 0.000 0.986 54 A HN 0.950 nan 8.150 nan 0.000 0.505 55 G N 1.333 110.212 108.800 0.131 0.000 2.268 55 G HA2 -0.021 3.936 3.960 -0.005 0.000 0.240 55 G HA3 -0.021 3.936 3.960 -0.005 0.000 0.240 55 G C 0.953 175.861 174.900 0.014 0.000 1.010 55 G CA 0.497 45.639 45.100 0.071 0.000 0.618 55 G HN 2.058 nan 8.290 nan 0.000 0.516 56 G N -0.667 108.130 108.800 -0.006 0.000 2.476 56 G HA2 0.609 4.566 3.960 -0.005 0.000 0.269 56 G HA3 0.609 4.566 3.960 -0.005 0.000 0.269 56 G C -0.522 174.050 174.900 -0.547 0.000 1.195 56 G CA 0.245 45.154 45.100 -0.319 0.000 0.843 56 G HN 1.023 nan 8.290 nan 0.000 0.545 57 V N 2.202 121.807 119.914 -0.515 0.000 2.409 57 V HA 0.260 4.377 4.120 -0.005 0.000 0.290 57 V C -1.199 174.651 176.094 -0.407 0.000 1.017 57 V CA -0.728 61.352 62.300 -0.367 0.000 0.841 57 V CB 0.756 32.537 31.823 -0.070 0.000 1.003 57 V HN 0.651 nan 8.190 nan 0.000 0.426 58 Y N 6.906 127.206 120.300 -0.001 0.000 2.341 58 Y HA 0.454 5.001 4.550 -0.006 0.000 0.340 58 Y C -1.951 173.878 175.900 -0.118 0.000 0.997 58 Y CA -2.689 55.324 58.100 -0.145 0.000 1.149 58 Y CB 1.377 39.826 38.460 -0.019 0.000 1.171 58 Y HN 0.414 nan 8.280 nan 0.000 0.494 59 P HA 0.315 nan 4.420 nan 0.000 0.284 59 P C -0.718 176.523 177.300 -0.098 0.000 1.253 59 P CA -0.124 62.964 63.100 -0.020 0.000 0.800 59 P CB 1.665 33.421 31.700 0.094 0.000 0.961 60 I N -0.745 119.694 120.570 -0.219 0.000 3.042 60 I HA 0.706 4.873 4.170 -0.005 0.000 0.310 60 I C -0.350 175.633 176.117 -0.223 0.000 1.117 60 I CA -1.030 60.062 61.300 -0.347 0.000 1.003 60 I CB 2.452 40.102 38.000 -0.584 0.000 1.228 60 I HN 0.231 nan 8.210 nan 0.000 0.443 61 T N 0.722 115.141 114.554 -0.225 0.000 2.888 61 T HA 0.754 5.101 4.350 -0.005 0.000 0.284 61 T C -0.563 173.984 174.700 -0.255 0.000 1.017 61 T CA -0.742 61.261 62.100 -0.162 0.000 1.022 61 T CB 1.849 70.654 68.868 -0.105 0.000 1.013 61 T HN 0.483 nan 8.240 nan 0.000 0.465 62 V N 2.419 122.180 119.914 -0.256 0.000 2.407 62 V HA 0.432 4.549 4.120 -0.005 0.000 0.291 62 V C -0.335 175.476 176.094 -0.471 0.000 1.018 62 V CA -0.755 61.259 62.300 -0.477 0.000 0.842 62 V CB 1.191 32.634 31.823 -0.632 0.000 0.996 62 V HN 0.979 nan 8.190 nan 0.000 0.426 63 E N 4.079 123.989 120.200 -0.484 0.000 2.129 63 E HA 0.445 4.792 4.350 -0.005 0.000 0.268 63 E C -1.567 174.770 176.600 -0.440 0.000 0.900 63 E CA -0.558 55.652 56.400 -0.316 0.000 0.755 63 E CB 1.674 31.258 29.700 -0.194 0.000 1.117 63 E HN 0.638 nan 8.360 nan 0.000 0.410 64 Y N 4.179 124.320 120.300 -0.265 0.000 2.350 64 Y HA 0.201 4.748 4.550 -0.004 0.000 0.340 64 Y C -1.759 174.043 175.900 -0.162 0.000 1.006 64 Y CA -2.229 55.663 58.100 -0.347 0.000 1.166 64 Y CB 0.552 38.700 38.460 -0.519 0.000 1.168 64 Y HN 0.399 nan 8.280 nan 0.000 0.502 65 P HA 0.054 nan 4.420 nan 0.000 0.274 65 P C -0.087 177.267 177.300 0.090 0.000 1.256 65 P CA -0.191 62.923 63.100 0.024 0.000 0.795 65 P CB 1.123 32.813 31.700 -0.018 0.000 1.038 66 N N 0.591 119.326 118.700 0.060 0.000 2.272 66 N HA -0.155 4.582 4.740 -0.005 0.000 0.185 66 N C 1.111 176.671 175.510 0.083 0.000 1.014 66 N CA 1.347 54.438 53.050 0.068 0.000 0.870 66 N CB -0.506 38.005 38.487 0.040 0.000 0.975 66 N HN 0.490 nan 8.380 nan 0.000 0.433 67 E N -0.688 119.555 120.200 0.073 0.000 2.502 67 E HA -0.027 4.321 4.350 -0.005 0.000 0.194 67 E C -0.108 176.552 176.600 0.100 0.000 1.062 67 E CA -0.155 56.283 56.400 0.064 0.000 0.867 67 E CB -0.369 29.352 29.700 0.035 0.000 0.888 67 E HN 0.427 nan 8.360 nan 0.000 0.510 68 Y N 2.195 122.509 120.300 0.023 0.000 2.597 68 Y HA 0.046 4.593 4.550 -0.005 0.000 0.336 68 Y C -1.525 174.423 175.900 0.079 0.000 1.216 68 Y CA -1.777 56.359 58.100 0.060 0.000 1.463 68 Y CB 0.872 39.386 38.460 0.091 0.000 1.303 68 Y HN -0.036 nan 8.280 nan 0.000 0.576 69 P HA 0.033 nan 4.420 nan 0.000 0.255 69 P C 0.759 178.119 177.300 0.100 0.000 1.248 69 P CA 0.602 63.326 63.100 -0.626 0.000 0.807 69 P CB 0.437 31.718 31.700 -0.698 0.000 1.150 70 S N -0.185 115.558 115.700 0.071 0.000 2.383 70 S HA -0.060 4.407 4.470 -0.005 0.000 0.229 70 S C 1.075 175.827 174.600 0.254 0.000 1.030 70 S CA 1.214 59.514 58.200 0.168 0.000 1.002 70 S CB -0.230 63.014 63.200 0.074 0.000 0.829 70 S HN 0.217 nan 8.310 nan 0.000 0.467 71 K N 1.210 121.668 120.400 0.097 0.000 2.203 71 K HA 0.445 4.762 4.320 -0.005 0.000 0.251 71 K C -2.925 173.362 176.600 -0.522 0.000 0.944 71 K CA -2.665 53.538 56.287 -0.139 0.000 0.829 71 K CB 0.991 33.440 32.500 -0.086 0.000 1.125 71 K HN 0.007 nan 8.250 nan 0.000 0.430 72 P HA 0.228 nan 4.420 nan 0.000 0.276 72 P C -2.508 174.347 177.300 -0.742 0.000 1.244 72 P CA -1.463 60.660 63.100 -1.627 0.000 0.801 72 P CB -0.181 30.730 31.700 -1.315 0.000 1.006 73 P HA 0.183 nan 4.420 nan 0.000 0.274 73 P C -0.466 176.520 177.300 -0.523 0.000 1.237 73 P CA -0.181 62.510 63.100 -0.682 0.000 0.793 73 P CB 0.710 31.732 31.700 -1.129 0.000 0.977 74 K N 1.182 121.320 120.400 -0.437 0.000 2.227 74 K HA 0.399 4.716 4.320 -0.005 0.000 0.280 74 K C -1.153 175.234 176.600 -0.356 0.000 1.041 74 K CA -0.641 55.452 56.287 -0.323 0.000 0.905 74 K CB 0.522 32.880 32.500 -0.237 0.000 1.068 74 K HN 0.186 nan 8.250 nan 0.000 0.470 75 V N 4.868 124.589 119.914 -0.322 0.000 2.448 75 V HA 0.404 4.521 4.120 -0.005 0.000 0.295 75 V C -0.769 175.125 176.094 -0.333 0.000 1.025 75 V CA -0.834 61.246 62.300 -0.367 0.000 0.859 75 V CB 1.611 33.195 31.823 -0.397 0.000 0.988 75 V HN 0.766 nan 8.190 nan 0.000 0.431 76 K N 3.969 124.158 120.400 -0.352 0.000 2.482 76 K HA 0.612 4.929 4.320 -0.005 0.000 0.251 76 K C -1.244 175.143 176.600 -0.354 0.000 0.936 76 K CA -0.534 55.594 56.287 -0.265 0.000 0.791 76 K CB 2.270 34.690 32.500 -0.134 0.000 1.213 76 K HN 0.375 nan 8.250 nan 0.000 0.428 77 F N 2.205 122.004 119.950 -0.252 0.000 2.390 77 F HA 0.266 4.791 4.527 -0.004 0.000 0.307 77 F C -1.652 174.076 175.800 -0.120 0.000 1.227 77 F CA -1.929 55.853 58.000 -0.363 0.000 1.179 77 F CB -0.083 38.446 39.000 -0.784 0.000 1.280 77 F HN 0.315 nan 8.300 nan 0.000 0.548 78 P HA 0.113 nan 4.420 nan 0.000 0.266 78 P C -1.145 176.321 177.300 0.276 0.000 1.195 78 P CA -0.239 63.003 63.100 0.238 0.000 0.768 78 P CB 0.270 32.171 31.700 0.334 0.000 0.838 79 A N 3.138 126.079 122.820 0.202 0.000 2.566 79 A HA 0.384 4.702 4.320 -0.005 0.000 0.245 79 A C 1.560 179.280 177.584 0.227 0.000 1.056 79 A CA 0.940 53.093 52.037 0.193 0.000 0.757 79 A CB -1.435 17.645 19.000 0.133 0.000 0.979 79 A HN 0.885 nan 8.150 nan 0.000 0.508 80 G N 1.317 110.263 108.800 0.243 0.000 2.194 80 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.236 80 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.236 80 G C 0.187 175.260 174.900 0.288 0.000 0.987 80 G CA 0.115 45.355 45.100 0.233 0.000 0.635 80 G HN 1.269 nan 8.290 nan 0.000 0.520 81 F N 1.362 121.422 119.950 0.183 0.000 2.629 81 F HA 0.435 4.960 4.527 -0.004 0.000 0.377 81 F C 0.554 176.461 175.800 0.179 0.000 1.101 81 F CA -0.172 57.921 58.000 0.155 0.000 1.301 81 F CB 0.280 39.307 39.000 0.045 0.000 1.062 81 F HN 0.200 nan 8.300 nan 0.000 0.583 82 Y N 7.288 127.302 120.300 -0.476 0.000 2.434 82 Y HA 0.353 4.901 4.550 -0.003 0.000 0.341 82 Y C -0.717 175.133 175.900 -0.084 0.000 0.965 82 Y CA -0.345 57.621 58.100 -0.224 0.000 1.205 82 Y CB -0.205 38.080 38.460 -0.291 0.000 1.121 82 Y HN 0.611 nan 8.280 nan 0.000 0.507 83 H N 6.916 125.849 119.070 -0.229 0.000 3.121 83 H HA 0.199 4.752 4.556 -0.005 0.000 0.337 83 H C -2.702 172.574 175.328 -0.086 0.000 1.198 83 H CA -1.579 54.444 56.048 -0.042 0.000 1.274 83 H CB 2.724 32.564 29.762 0.131 0.000 1.954 83 H HN 0.330 nan 8.280 nan 0.000 0.531 84 P HA -0.029 nan 4.420 nan 0.000 0.219 84 P C 0.053 177.299 177.300 -0.091 0.000 1.146 84 P CA 1.383 64.385 63.100 -0.163 0.000 0.808 84 P CB 0.251 31.825 31.700 -0.210 0.000 0.779 85 N N -1.463 117.330 118.700 0.155 0.000 2.273 85 N HA 0.150 4.887 4.740 -0.005 0.000 0.231 85 N C -0.931 174.566 175.510 -0.022 0.000 1.134 85 N CA -0.146 52.908 53.050 0.007 0.000 0.856 85 N CB 0.512 39.019 38.487 0.033 0.000 1.068 85 N HN -0.093 nan 8.380 nan 0.000 0.510 86 V N 1.650 121.598 119.914 0.058 0.000 2.444 86 V HA 0.265 4.382 4.120 -0.005 0.000 0.294 86 V C -0.392 175.732 176.094 0.051 0.000 1.022 86 V CA -0.915 61.445 62.300 0.100 0.000 0.850 86 V CB 0.425 32.438 31.823 0.317 0.000 0.992 86 V HN 0.141 nan 8.190 nan 0.000 0.426 87 Y N 5.829 126.185 120.300 0.093 0.000 2.459 87 Y HA 0.120 4.666 4.550 -0.006 0.000 0.349 87 Y C -0.990 174.971 175.900 0.101 0.000 1.266 87 Y CA -0.980 57.162 58.100 0.070 0.000 1.483 87 Y CB 0.080 38.562 38.460 0.035 0.000 1.362 87 Y HN 0.467 nan 8.280 nan 0.000 0.628 88 P HA -0.230 nan 4.420 nan 0.000 0.217 88 P C 1.313 178.721 177.300 0.180 0.000 1.148 88 P CA 2.490 65.712 63.100 0.203 0.000 0.834 88 P CB 0.047 31.843 31.700 0.161 0.000 0.783 89 S N -2.392 113.407 115.700 0.165 0.000 2.515 89 S HA 0.134 4.601 4.470 -0.005 0.000 0.231 89 S C 1.767 176.446 174.600 0.133 0.000 0.987 89 S CA 0.879 59.145 58.200 0.110 0.000 0.936 89 S CB -1.091 62.135 63.200 0.044 0.000 0.766 89 S HN 0.308 nan 8.310 nan 0.000 0.528 90 G N 0.187 109.104 108.800 0.196 0.000 2.213 90 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.236 90 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.236 90 G C 0.203 175.196 174.900 0.156 0.000 0.991 90 G CA 0.028 45.252 45.100 0.205 0.000 0.629 90 G HN 0.608 nan 8.290 nan 0.000 0.517 91 T N 2.007 116.654 114.554 0.154 0.000 2.867 91 T HA 0.421 4.768 4.350 -0.005 0.000 0.297 91 T C 0.949 175.734 174.700 0.142 0.000 0.989 91 T CA 0.347 62.516 62.100 0.115 0.000 1.159 91 T CB 0.772 69.726 68.868 0.144 0.000 0.928 91 T HN 0.341 nan 8.240 nan 0.000 0.538 92 I N 2.759 123.324 120.570 -0.008 0.000 2.416 92 I HA 0.154 4.321 4.170 -0.005 0.000 0.288 92 I C 0.345 176.440 176.117 -0.037 0.000 1.051 92 I CA -0.479 60.792 61.300 -0.047 0.000 1.375 92 I CB 0.609 38.499 38.000 -0.185 0.000 1.407 92 I HN 0.580 nan 8.210 nan 0.000 0.516 93 C N 7.686 126.931 119.300 -0.092 0.000 2.256 93 C HA 0.608 5.066 4.460 -0.005 0.000 0.333 93 C C -0.144 174.790 174.990 -0.093 0.000 1.183 93 C CA -0.281 58.671 59.018 -0.111 0.000 1.692 93 C CB -0.520 27.068 27.740 -0.253 0.000 2.274 93 C HN 0.486 nan 8.230 nan 0.000 0.509 94 L N 4.087 125.275 121.223 -0.058 0.000 2.526 94 L HA 0.398 4.735 4.340 -0.005 0.000 0.263 94 L C 1.146 178.006 176.870 -0.017 0.000 0.943 94 L CA 0.242 55.053 54.840 -0.049 0.000 0.859 94 L CB 1.725 43.748 42.059 -0.059 0.000 1.313 94 L HN 0.645 nan 8.230 nan 0.000 0.406 95 S N 4.094 119.789 115.700 -0.009 0.000 2.399 95 S HA -0.171 4.296 4.470 -0.005 0.000 0.231 95 S C 1.716 176.349 174.600 0.055 0.000 1.022 95 S CA 1.428 59.637 58.200 0.014 0.000 0.983 95 S CB -0.805 62.397 63.200 0.004 0.000 0.803 95 S HN 0.722 nan 8.310 nan 0.000 0.480 96 I N -1.232 119.375 120.570 0.061 0.000 2.756 96 I HA 0.110 4.277 4.170 -0.005 0.000 0.262 96 I C 1.650 177.912 176.117 0.242 0.000 1.225 96 I CA 1.109 62.488 61.300 0.131 0.000 1.472 96 I CB -0.464 37.595 38.000 0.099 0.000 1.094 96 I HN 0.200 nan 8.210 nan 0.000 0.454 97 L N 1.098 122.389 121.223 0.113 0.000 2.653 97 L HA 0.253 4.590 4.340 -0.005 0.000 0.231 97 L C 0.385 177.246 176.870 -0.015 0.000 1.153 97 L CA -0.034 54.822 54.840 0.027 0.000 0.933 97 L CB -0.528 41.487 42.059 -0.074 0.000 1.175 97 L HN 0.306 nan 8.230 nan 0.000 0.473 98 N N 1.074 119.812 118.700 0.064 0.000 2.446 98 N HA 0.033 4.770 4.740 -0.005 0.000 0.265 98 N C 0.936 176.505 175.510 0.098 0.000 0.975 98 N CA -0.143 52.930 53.050 0.038 0.000 0.928 98 N CB 1.632 40.139 38.487 0.033 0.000 1.160 98 N HN 0.282 nan 8.380 nan 0.000 0.495 99 E N 1.844 122.076 120.200 0.052 0.000 2.268 99 E HA -0.137 4.210 4.350 -0.005 0.000 0.195 99 E C -0.265 176.402 176.600 0.111 0.000 0.995 99 E CA 1.037 57.507 56.400 0.117 0.000 0.836 99 E CB 0.148 29.866 29.700 0.031 0.000 0.763 99 E HN 0.421 nan 8.360 nan 0.000 0.491 100 D N 0.188 120.626 120.400 0.064 0.000 2.349 100 D HA 0.043 4.680 4.640 -0.005 0.000 0.215 100 D C 1.141 177.467 176.300 0.044 0.000 1.016 100 D CA 0.423 54.451 54.000 0.046 0.000 0.870 100 D CB 0.441 41.256 40.800 0.025 0.000 0.917 100 D HN 0.385 nan 8.370 nan 0.000 0.524 101 Q N -0.451 119.385 119.800 0.060 0.000 2.653 101 Q HA 0.126 4.463 4.340 -0.005 0.000 0.212 101 Q C 0.305 176.337 176.000 0.055 0.000 0.951 101 Q CA -0.287 55.543 55.803 0.045 0.000 0.535 101 Q CB 0.605 29.364 28.738 0.034 0.000 3.737 101 Q HN -0.123 nan 8.270 nan 0.000 0.401 102 D N -0.348 120.094 120.400 0.070 0.000 2.398 102 D HA 0.010 4.647 4.640 -0.005 0.000 0.210 102 D C -0.526 175.820 176.300 0.075 0.000 1.094 102 D CA -0.160 53.868 54.000 0.048 0.000 0.839 102 D CB 0.221 41.036 40.800 0.025 0.000 0.963 102 D HN 0.277 nan 8.370 nan 0.000 0.506 103 W N 2.980 124.267 121.300 -0.021 0.000 2.295 103 W HA 0.043 4.700 4.660 -0.005 0.000 0.335 103 W C -0.413 176.095 176.519 -0.018 0.000 1.351 103 W CA 0.373 57.708 57.345 -0.017 0.000 1.273 103 W CB 0.527 29.980 29.460 -0.011 0.000 1.214 103 W HN -0.237 nan 8.180 nan 0.000 0.563 104 R N 5.921 125.772 120.500 -1.082 0.000 2.744 104 R HA 0.242 4.579 4.340 -0.005 0.000 0.279 104 R C -1.780 173.675 176.300 -1.409 0.000 0.977 104 R CA -1.970 53.563 56.100 -0.945 0.000 0.906 104 R CB 1.128 31.131 30.300 -0.494 0.000 1.197 104 R HN 0.209 nan 8.270 nan 0.000 0.463 105 P HA -0.118 nan 4.420 nan 0.000 0.219 105 P C 0.887 177.946 177.300 -0.402 0.000 1.146 105 P CA 1.286 64.122 63.100 -0.440 0.000 0.808 105 P CB 0.240 31.831 31.700 -0.182 0.000 0.779 106 A N -0.924 121.667 122.820 -0.381 0.000 2.168 106 A HA -0.014 4.303 4.320 -0.005 0.000 0.215 106 A C 1.138 178.581 177.584 -0.234 0.000 1.152 106 A CA 0.102 51.992 52.037 -0.246 0.000 0.716 106 A CB -1.137 17.751 19.000 -0.187 0.000 0.794 106 A HN 0.129 nan 8.150 nan 0.000 0.465 107 I N 2.339 122.664 120.570 -0.409 0.000 2.668 107 I HA 0.008 4.175 4.170 -0.005 0.000 0.285 107 I C 1.077 177.184 176.117 -0.017 0.000 1.168 107 I CA 0.154 61.297 61.300 -0.260 0.000 1.424 107 I CB 0.607 38.364 38.000 -0.405 0.000 1.377 107 I HN 0.353 nan 8.210 nan 0.000 0.560 108 T N 3.361 117.934 114.554 0.031 0.000 2.927 108 T HA 0.226 4.573 4.350 -0.005 0.000 0.281 108 T C 0.814 175.583 174.700 0.114 0.000 0.998 108 T CA -0.890 61.265 62.100 0.092 0.000 1.019 108 T CB 1.701 70.613 68.868 0.074 0.000 1.061 108 T HN 0.445 nan 8.240 nan 0.000 0.518 109 L N 0.751 122.036 121.223 0.103 0.000 2.083 109 L HA 0.070 4.407 4.340 -0.005 0.000 0.209 109 L C 2.586 179.530 176.870 0.123 0.000 1.083 109 L CA 1.890 56.747 54.840 0.028 0.000 0.752 109 L CB -1.037 40.940 42.059 -0.137 0.000 0.899 109 L HN 0.926 nan 8.230 nan 0.000 0.433 110 K N -0.944 119.597 120.400 0.234 0.000 2.063 110 K HA -0.233 4.084 4.320 -0.005 0.000 0.208 110 K C 2.074 178.704 176.600 0.050 0.000 1.048 110 K CA 1.902 58.302 56.287 0.188 0.000 0.928 110 K CB -0.147 32.413 32.500 0.099 0.000 0.713 110 K HN 0.514 nan 8.250 nan 0.000 0.442 111 Q N 0.229 120.054 119.800 0.042 0.000 2.124 111 Q HA -0.138 4.199 4.340 -0.005 0.000 0.202 111 Q C 2.176 178.191 176.000 0.024 0.000 0.977 111 Q CA 1.645 57.458 55.803 0.017 0.000 0.850 111 Q CB -0.090 28.653 28.738 0.008 0.000 0.901 111 Q HN 0.396 nan 8.270 nan 0.000 0.429 112 I N 0.309 120.902 120.570 0.038 0.000 2.163 112 I HA -0.242 3.925 4.170 -0.005 0.000 0.240 112 I C 2.427 178.542 176.117 -0.004 0.000 1.081 112 I CA 1.132 62.441 61.300 0.016 0.000 1.353 112 I CB -0.482 37.512 38.000 -0.010 0.000 1.054 112 I HN 0.149 nan 8.210 nan 0.000 0.407 113 V N -0.656 119.268 119.914 0.017 0.000 2.407 113 V HA -0.208 3.909 4.120 -0.005 0.000 0.248 113 V C 2.217 178.420 176.094 0.182 0.000 1.055 113 V CA 1.493 63.858 62.300 0.107 0.000 1.049 113 V CB -0.926 31.025 31.823 0.214 0.000 0.662 113 V HN 0.358 nan 8.190 nan 0.000 0.455 114 L N 1.201 122.446 121.223 0.038 0.000 2.093 114 L HA 0.079 4.416 4.340 -0.005 0.000 0.208 114 L C 2.891 179.805 176.870 0.073 0.000 1.085 114 L CA 1.521 56.398 54.840 0.062 0.000 0.755 114 L CB -1.231 40.813 42.059 -0.024 0.000 0.904 114 L HN 0.489 nan 8.230 nan 0.000 0.435 115 G N -0.206 108.614 108.800 0.032 0.000 2.446 115 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.217 115 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.217 115 G C 1.581 176.475 174.900 -0.010 0.000 1.168 115 G CA 0.988 46.093 45.100 0.009 0.000 0.771 115 G HN 0.185 nan 8.290 nan 0.000 0.551 116 V N 0.458 120.362 119.914 -0.017 0.000 2.358 116 V HA -0.222 3.895 4.120 -0.005 0.000 0.246 116 V C 2.747 178.824 176.094 -0.029 0.000 1.047 116 V CA 2.197 64.461 62.300 -0.061 0.000 1.035 116 V CB -0.516 31.233 31.823 -0.124 0.000 0.658 116 V HN 0.480 nan 8.190 nan 0.000 0.452 117 Q N -0.205 119.641 119.800 0.077 0.000 2.096 117 Q HA -0.281 4.057 4.340 -0.005 0.000 0.204 117 Q C 1.960 177.959 176.000 -0.003 0.000 0.982 117 Q CA 2.127 57.981 55.803 0.085 0.000 0.850 117 Q CB -0.137 28.778 28.738 0.295 0.000 0.901 117 Q HN 0.614 nan 8.270 nan 0.000 0.422 118 D N 0.354 120.767 120.400 0.021 0.000 2.178 118 D HA -0.149 4.488 4.640 -0.005 0.000 0.201 118 D C 1.840 178.112 176.300 -0.046 0.000 0.980 118 D CA 0.568 54.571 54.000 0.004 0.000 0.842 118 D CB -0.149 40.663 40.800 0.020 0.000 0.948 118 D HN 0.220 nan 8.370 nan 0.000 0.472 119 L N 0.686 121.857 121.223 -0.087 0.000 2.131 119 L HA -0.107 4.230 4.340 -0.005 0.000 0.210 119 L C 2.100 178.867 176.870 -0.171 0.000 1.092 119 L CA 1.145 55.914 54.840 -0.119 0.000 0.759 119 L CB -0.398 41.556 42.059 -0.174 0.000 0.903 119 L HN 0.009 nan 8.230 nan 0.000 0.435 120 L N -0.643 120.341 121.223 -0.399 0.000 1.990 120 L HA -0.254 4.083 4.340 -0.005 0.000 0.213 120 L C 1.896 178.379 176.870 -0.646 0.000 1.072 120 L CA 1.982 56.286 54.840 -0.892 0.000 0.755 120 L CB -0.662 40.596 42.059 -1.336 0.000 0.889 120 L HN 0.297 nan 8.230 nan 0.000 0.432 121 D N -1.351 118.841 120.400 -0.347 0.000 2.339 121 D HA -0.026 4.611 4.640 -0.005 0.000 0.217 121 D C 0.397 176.802 176.300 0.176 0.000 1.050 121 D CA 0.151 54.201 54.000 0.082 0.000 0.856 121 D CB 0.401 41.308 40.800 0.179 0.000 0.922 121 D HN -0.014 nan 8.370 nan 0.000 0.518 122 S N 0.390 116.148 115.700 0.096 0.000 2.317 122 S HA 0.373 4.840 4.470 -0.005 0.000 0.144 122 S C -2.765 171.856 174.600 0.034 0.000 1.660 122 S CA -1.248 57.006 58.200 0.091 0.000 1.273 122 S CB 0.331 63.576 63.200 0.075 0.000 1.330 122 S HN -0.119 nan 8.310 nan 0.000 0.395 123 P HA 0.243 nan 4.420 nan 0.000 0.269 123 P C -0.706 176.516 177.300 -0.129 0.000 1.215 123 P CA -0.338 62.651 63.100 -0.185 0.000 0.780 123 P CB 0.419 31.696 31.700 -0.705 0.000 0.898 124 N N 2.742 121.368 118.700 -0.123 0.000 2.419 124 N HA 0.184 4.922 4.740 -0.005 0.000 0.277 124 N C -1.730 173.641 175.510 -0.232 0.000 1.006 124 N CA -1.621 51.358 53.050 -0.118 0.000 0.923 124 N CB 1.043 39.468 38.487 -0.103 0.000 1.140 124 N HN 0.310 nan 8.380 nan 0.000 0.488 125 P HA 0.058 nan 4.420 nan 0.000 0.240 125 P C 0.344 177.461 177.300 -0.304 0.000 1.190 125 P CA 0.543 63.504 63.100 -0.233 0.000 0.781 125 P CB 0.661 32.477 31.700 0.193 0.000 0.931 126 N N 0.264 118.845 118.700 -0.197 0.000 2.383 126 N HA 0.022 4.759 4.740 -0.005 0.000 0.192 126 N C 0.155 175.538 175.510 -0.212 0.000 1.141 126 N CA 0.559 53.511 53.050 -0.163 0.000 0.851 126 N CB 0.138 38.573 38.487 -0.087 0.000 0.976 126 N HN 0.187 nan 8.380 nan 0.000 0.465 127 S N -0.793 114.717 115.700 -0.318 0.000 2.612 127 S HA 0.238 4.705 4.470 -0.005 0.000 0.203 127 S C -3.012 171.326 174.600 -0.437 0.000 0.965 127 S CA -1.033 56.984 58.200 -0.304 0.000 1.157 127 S CB 0.978 64.055 63.200 -0.204 0.000 1.526 127 S HN -0.101 nan 8.310 nan 0.000 0.423 128 P HA 0.321 nan 4.420 nan 0.000 0.265 128 P C 0.505 177.546 177.300 -0.433 0.000 1.222 128 P CA 0.136 62.784 63.100 -0.754 0.000 0.767 128 P CB 1.049 31.958 31.700 -1.318 0.000 0.801 129 A N 3.361 125.950 122.820 -0.386 0.000 2.431 129 A HA 0.100 4.417 4.320 -0.005 0.000 0.239 129 A C 0.820 178.274 177.584 -0.216 0.000 1.230 129 A CA 0.313 52.070 52.037 -0.467 0.000 0.928 129 A CB 0.046 18.465 19.000 -0.968 0.000 1.006 129 A HN 0.566 nan 8.150 nan 0.000 0.520 130 Q N -0.038 119.703 119.800 -0.098 0.000 2.275 130 Q HA 0.314 4.651 4.340 -0.005 0.000 0.266 130 Q C 0.221 176.270 176.000 0.082 0.000 1.002 130 Q CA -0.315 55.498 55.803 0.016 0.000 0.761 130 Q CB 1.532 30.273 28.738 0.004 0.000 1.255 130 Q HN 0.449 nan 8.270 nan 0.000 0.446 131 E N 4.147 124.413 120.200 0.110 0.000 2.017 131 E HA -0.118 4.229 4.350 -0.005 0.000 0.193 131 E C -0.983 175.712 176.600 0.158 0.000 0.997 131 E CA 1.449 57.938 56.400 0.149 0.000 0.804 131 E CB -0.120 29.654 29.700 0.122 0.000 0.757 131 E HN 0.575 nan 8.360 nan 0.000 0.448 132 P HA -0.118 nan 4.420 nan 0.000 0.216 132 P C 1.110 178.510 177.300 0.166 0.000 1.153 132 P CA 1.880 65.076 63.100 0.158 0.000 0.848 132 P CB -0.126 31.690 31.700 0.194 0.000 0.787 133 A N -0.149 122.688 122.820 0.028 0.000 1.902 133 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 133 A C 2.315 179.959 177.584 0.099 0.000 1.181 133 A CA 1.354 53.278 52.037 -0.187 0.000 0.623 133 A CB -2.024 16.559 19.000 -0.695 0.000 0.818 133 A HN 0.325 nan 8.150 nan 0.000 0.443 134 W N 0.579 121.831 121.300 -0.079 0.000 2.388 134 W HA -0.153 4.504 4.660 -0.005 0.000 0.294 134 W C 2.304 178.846 176.519 0.039 0.000 1.212 134 W CA 1.484 58.798 57.345 -0.050 0.000 1.271 134 W CB -0.166 29.255 29.460 -0.066 0.000 1.126 134 W HN 0.393 nan 8.180 nan 0.000 0.535 135 R N 0.465 120.952 120.500 -0.021 0.000 2.073 135 R HA -0.143 4.194 4.340 -0.005 0.000 0.234 135 R C 2.507 178.735 176.300 -0.121 0.000 1.134 135 R CA 2.356 58.383 56.100 -0.121 0.000 0.952 135 R CB -0.584 29.723 30.300 0.011 0.000 0.850 135 R HN -0.042 nan 8.270 nan 0.000 0.433 136 S N 0.199 115.919 115.700 0.033 0.000 2.368 136 S HA -0.134 4.334 4.470 -0.005 0.000 0.224 136 S C 1.466 176.066 174.600 -0.000 0.000 1.029 136 S CA 1.212 59.471 58.200 0.098 0.000 0.988 136 S CB -0.402 62.983 63.200 0.308 0.000 0.838 136 S HN 0.401 nan 8.310 nan 0.000 0.462 137 F N 2.969 122.748 119.950 -0.285 0.000 2.120 137 F HA -0.228 4.296 4.527 -0.006 0.000 0.300 137 F C 2.416 177.876 175.800 -0.567 0.000 1.095 137 F CA 1.691 59.258 58.000 -0.721 0.000 1.249 137 F CB -0.242 38.193 39.000 -0.943 0.000 0.995 137 F HN 0.296 nan 8.300 nan 0.000 0.480 138 S N -0.927 114.424 115.700 -0.581 0.000 2.470 138 S HA 0.129 4.597 4.470 -0.005 0.000 0.222 138 S C 1.828 176.178 174.600 -0.418 0.000 1.024 138 S CA -0.094 57.712 58.200 -0.657 0.000 0.931 138 S CB -0.029 62.621 63.200 -0.916 0.000 0.791 138 S HN 0.299 nan 8.310 nan 0.000 0.513 139 R N 1.185 121.504 120.500 -0.302 0.000 2.287 139 R HA 0.345 4.682 4.340 -0.005 0.000 0.197 139 R C 0.153 176.370 176.300 -0.139 0.000 0.900 139 R CA 0.318 56.305 56.100 -0.188 0.000 1.052 139 R CB -0.355 29.864 30.300 -0.135 0.000 1.117 139 R HN 0.544 nan 8.270 nan 0.000 0.568 140 N N 1.077 119.703 118.700 -0.123 0.000 2.716 140 N HA 0.051 4.789 4.740 -0.005 0.000 0.245 140 N C 0.381 175.870 175.510 -0.034 0.000 1.495 140 N CA -0.001 53.011 53.050 -0.064 0.000 0.759 140 N CB 0.625 39.099 38.487 -0.021 0.000 1.261 140 N HN -0.269 nan 8.380 nan 0.000 0.515 141 K N 1.045 121.387 120.400 -0.096 0.000 2.152 141 K HA -0.007 4.310 4.320 -0.005 0.000 0.206 141 K C 1.736 178.362 176.600 0.044 0.000 1.048 141 K CA 1.814 58.059 56.287 -0.069 0.000 0.933 141 K CB -0.042 32.351 32.500 -0.178 0.000 0.721 141 K HN 0.524 nan 8.250 nan 0.000 0.447 142 A N 0.570 123.393 122.820 0.006 0.000 1.902 142 A HA -0.202 4.115 4.320 -0.005 0.000 0.217 142 A C 2.160 179.752 177.584 0.012 0.000 1.181 142 A CA 1.848 53.889 52.037 0.006 0.000 0.623 142 A CB -0.613 18.378 19.000 -0.015 0.000 0.818 142 A HN 0.565 nan 8.150 nan 0.000 0.443 143 E N -1.674 118.540 120.200 0.023 0.000 2.072 143 E HA -0.234 4.113 4.350 -0.005 0.000 0.191 143 E C 1.848 178.475 176.600 0.045 0.000 0.985 143 E CA 1.379 57.788 56.400 0.015 0.000 0.801 143 E CB -0.322 29.395 29.700 0.028 0.000 0.750 143 E HN 0.706 nan 8.360 nan 0.000 0.452 144 Y N 1.830 122.143 120.300 0.021 0.000 2.145 144 Y HA -0.229 4.318 4.550 -0.005 0.000 0.286 144 Y C 1.820 177.750 175.900 0.050 0.000 1.145 144 Y CA 2.208 60.380 58.100 0.120 0.000 1.148 144 Y CB -0.178 38.373 38.460 0.153 0.000 0.981 144 Y HN 0.077 nan 8.280 nan 0.000 0.507 145 D N 0.205 120.659 120.400 0.090 0.000 2.144 145 D HA -0.195 4.442 4.640 -0.005 0.000 0.199 145 D C 2.070 178.266 176.300 -0.173 0.000 0.984 145 D CA 1.614 55.590 54.000 -0.040 0.000 0.834 145 D CB -0.327 40.498 40.800 0.041 0.000 0.955 145 D HN 0.425 nan 8.370 nan 0.000 0.465 146 K N 1.122 121.435 120.400 -0.145 0.000 2.057 146 K HA -0.135 4.182 4.320 -0.005 0.000 0.207 146 K C 1.874 178.312 176.600 -0.271 0.000 1.049 146 K CA 1.135 57.319 56.287 -0.171 0.000 0.931 146 K CB 0.158 32.583 32.500 -0.126 0.000 0.714 146 K HN -0.055 nan 8.250 nan 0.000 0.440 147 K N 0.195 120.373 120.400 -0.370 0.000 2.057 147 K HA -0.094 4.223 4.320 -0.005 0.000 0.207 147 K C 2.017 178.253 176.600 -0.608 0.000 1.049 147 K CA 1.427 57.368 56.287 -0.576 0.000 0.931 147 K CB -0.053 31.876 32.500 -0.952 0.000 0.714 147 K HN -0.016 nan 8.250 nan 0.000 0.440 148 V N 1.913 121.442 119.914 -0.642 0.000 2.287 148 V HA -0.254 3.863 4.120 -0.005 0.000 0.248 148 V C 2.209 177.948 176.094 -0.592 0.000 1.053 148 V CA 1.669 63.490 62.300 -0.798 0.000 1.027 148 V CB -0.417 30.820 31.823 -0.976 0.000 0.646 148 V HN 0.275 nan 8.190 nan 0.000 0.447 149 L N -1.008 119.981 121.223 -0.391 0.000 2.083 149 L HA -0.168 4.169 4.340 -0.005 0.000 0.209 149 L C 2.362 179.117 176.870 -0.191 0.000 1.083 149 L CA 1.314 56.010 54.840 -0.240 0.000 0.752 149 L CB -0.458 41.503 42.059 -0.163 0.000 0.899 149 L HN 0.293 nan 8.230 nan 0.000 0.433 150 L N -0.731 120.357 121.223 -0.224 0.000 2.093 150 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 150 L C 2.707 179.477 176.870 -0.168 0.000 1.085 150 L CA 1.184 55.914 54.840 -0.185 0.000 0.755 150 L CB -0.355 41.578 42.059 -0.210 0.000 0.904 150 L HN 0.331 nan 8.230 nan 0.000 0.435 151 Q N -0.132 119.536 119.800 -0.220 0.000 2.124 151 Q HA -0.217 4.120 4.340 -0.005 0.000 0.202 151 Q C 2.256 178.340 176.000 0.139 0.000 0.977 151 Q CA 1.575 57.316 55.803 -0.103 0.000 0.850 151 Q CB -0.053 28.532 28.738 -0.255 0.000 0.901 151 Q HN 0.511 nan 8.270 nan 0.000 0.429 152 A N 1.307 124.167 122.820 0.066 0.000 1.908 152 A HA -0.244 4.073 4.320 -0.005 0.000 0.218 152 A C 2.033 179.678 177.584 0.103 0.000 1.181 152 A CA 1.766 53.934 52.037 0.218 0.000 0.627 152 A CB -0.617 18.454 19.000 0.119 0.000 0.818 152 A HN 0.410 nan 8.150 nan 0.000 0.445 153 K N -0.541 119.863 120.400 0.006 0.000 2.063 153 K HA -0.245 4.073 4.320 -0.005 0.000 0.208 153 K C 2.300 178.863 176.600 -0.062 0.000 1.048 153 K CA 1.737 58.007 56.287 -0.029 0.000 0.928 153 K CB -0.205 32.261 32.500 -0.056 0.000 0.713 153 K HN 0.649 nan 8.250 nan 0.000 0.442 154 Q N -0.549 119.185 119.800 -0.110 0.000 2.135 154 Q HA -0.186 4.151 4.340 -0.005 0.000 0.204 154 Q C 0.621 176.387 176.000 -0.390 0.000 0.981 154 Q CA 1.635 57.270 55.803 -0.280 0.000 0.856 154 Q CB 0.023 28.521 28.738 -0.400 0.000 0.902 154 Q HN 0.489 nan 8.270 nan 0.000 0.425 155 Y N -0.087 120.235 120.300 0.037 0.000 2.571 155 Y HA 0.287 4.835 4.550 -0.004 0.000 0.275 155 Y C 0.241 176.085 175.900 -0.093 0.000 1.179 155 Y CA -0.740 57.348 58.100 -0.020 0.000 1.242 155 Y CB 0.920 39.349 38.460 -0.051 0.000 1.126 155 Y HN -0.083 nan 8.280 nan 0.000 0.524 156 S N 0.351 116.063 115.700 0.021 0.000 2.646 156 S HA 0.319 4.786 4.470 -0.005 0.000 0.276 156 S C 0.264 174.866 174.600 0.003 0.000 1.222 156 S CA -0.959 57.244 58.200 0.005 0.000 1.014 156 S CB 1.128 64.330 63.200 0.003 0.000 0.991 156 S HN 0.204 nan 8.310 nan 0.000 0.533 157 K N 0.000 120.403 120.400 0.006 0.000 2.780 157 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 157 K CA 0.000 56.290 56.287 0.006 0.000 0.838 157 K CB 0.000 32.505 32.500 0.009 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543