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 3mk3_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.052 123.751 118.700 -0.001 0.000 2.524 2 N HA 0.785 5.525 4.740 -0.000 0.000 0.283 2 N C -1.339 174.170 175.510 -0.001 0.000 1.142 2 N CA -0.659 52.391 53.050 -0.001 0.000 0.984 2 N CB 1.527 40.013 38.487 -0.001 0.000 1.155 2 N HN 0.634 nan 8.380 nan 0.000 0.467 3 I N 1.174 121.744 120.570 -0.001 0.000 2.730 3 I HA 0.355 4.525 4.170 -0.000 0.000 0.298 3 I C -0.643 175.474 176.117 -0.000 0.000 1.089 3 I CA -1.013 60.286 61.300 -0.001 0.000 1.041 3 I CB 2.139 40.139 38.000 -0.001 0.000 1.235 3 I HN 0.515 nan 8.210 nan 0.000 0.423 4 I N 5.481 126.050 120.570 -0.000 0.000 2.382 4 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 4 I C -0.562 175.555 176.117 0.000 0.000 1.007 4 I CA -0.678 60.622 61.300 -0.000 0.000 1.142 4 I CB 1.017 39.017 38.000 -0.000 0.000 1.289 4 I HN 0.374 nan 8.210 nan 0.000 0.453 5 K N 5.621 126.021 120.400 0.000 0.000 2.274 5 K HA 0.750 5.070 4.320 -0.000 0.000 0.262 5 K C -0.492 176.109 176.600 0.001 0.000 0.961 5 K CA -0.515 55.772 56.287 0.001 0.000 0.833 5 K CB 2.819 35.319 32.500 0.000 0.000 1.102 5 K HN 0.643 nan 8.250 nan 0.000 0.436 6 A N 2.820 125.641 122.820 0.001 0.000 2.256 6 A HA 0.360 4.680 4.320 -0.000 0.000 0.318 6 A C -0.369 177.216 177.584 0.002 0.000 1.103 6 A CA -0.686 51.352 52.037 0.002 0.000 0.860 6 A CB 0.670 19.671 19.000 0.002 0.000 1.182 6 A HN 0.869 nan 8.150 nan 0.000 0.501 7 N N -0.689 118.012 118.700 0.002 0.000 2.404 7 N HA 0.355 5.095 4.740 -0.000 0.000 0.297 7 N C 0.682 176.193 175.510 0.002 0.000 1.163 7 N CA -0.065 52.986 53.050 0.002 0.000 0.864 7 N CB 1.981 40.468 38.487 0.001 0.000 1.247 7 N HN 0.488 nan 8.380 nan 0.000 0.510 8 V N -0.490 119.425 119.914 0.002 0.000 3.129 8 V HA 0.331 4.451 4.120 -0.000 0.000 0.259 8 V C 0.926 177.021 176.094 0.002 0.000 1.116 8 V CA 0.312 62.613 62.300 0.001 0.000 1.127 8 V CB -0.828 30.995 31.823 0.000 0.000 0.742 8 V HN 0.592 nan 8.190 nan 0.000 0.474 9 A N 0.663 123.484 122.820 0.002 0.000 2.450 9 A HA 0.774 5.094 4.320 -0.000 0.000 0.255 9 A C 0.411 177.997 177.584 0.003 0.000 1.096 9 A CA 0.465 52.503 52.037 0.002 0.000 0.778 9 A CB 0.025 19.026 19.000 0.002 0.000 1.031 9 A HN 1.752 nan 8.150 nan 0.000 0.494 10 A N 4.619 127.442 122.820 0.004 0.000 2.913 10 A HA 0.575 4.895 4.320 -0.000 0.000 0.284 10 A C -2.144 175.444 177.584 0.007 0.000 1.273 10 A CA -0.475 51.566 52.037 0.006 0.000 0.899 10 A CB 0.591 19.595 19.000 0.007 0.000 1.444 10 A HN 0.511 nan 8.150 nan 0.000 0.586 11 P HA -0.025 nan 4.420 nan 0.000 0.220 11 P C 0.231 177.536 177.300 0.008 0.000 1.152 11 P CA 1.064 64.168 63.100 0.007 0.000 0.812 11 P CB 0.270 31.973 31.700 0.005 0.000 0.792 12 D N 0.063 120.467 120.400 0.007 0.000 2.323 12 D HA 0.184 4.824 4.640 -0.000 0.000 0.239 12 D C 0.785 177.090 176.300 0.008 0.000 1.129 12 D CA 0.215 54.218 54.000 0.006 0.000 0.865 12 D CB -0.143 40.658 40.800 0.002 0.000 0.913 12 D HN 0.162 nan 8.370 nan 0.000 0.517 13 A N 0.267 123.096 122.820 0.014 0.000 2.293 13 A HA 0.738 5.058 4.320 -0.000 0.000 0.302 13 A C 0.572 178.178 177.584 0.037 0.000 1.119 13 A CA -0.531 51.520 52.037 0.023 0.000 0.823 13 A CB 0.639 19.654 19.000 0.025 0.000 1.097 13 A HN 0.198 nan 8.150 nan 0.000 0.491 14 R N 0.928 121.462 120.500 0.057 0.000 2.360 14 R HA 0.638 4.978 4.340 -0.000 0.000 0.318 14 R C -1.246 175.174 176.300 0.199 0.000 0.950 14 R CA -0.426 55.739 56.100 0.108 0.000 0.837 14 R CB 0.771 31.108 30.300 0.062 0.000 1.165 14 R HN 0.942 nan 8.270 nan 0.000 0.458 15 V N 1.216 121.230 119.914 0.166 0.000 2.628 15 V HA 0.876 4.996 4.120 -0.000 0.000 0.306 15 V C 0.136 176.205 176.094 -0.041 0.000 1.045 15 V CA -0.942 61.409 62.300 0.085 0.000 0.905 15 V CB 1.925 33.758 31.823 0.016 0.000 0.997 15 V HN 1.119 nan 8.190 nan 0.000 0.436 16 A N 5.412 128.078 122.820 -0.257 0.000 2.318 16 A HA 0.881 5.201 4.320 -0.000 0.000 0.324 16 A C -0.784 176.617 177.584 -0.306 0.000 1.170 16 A CA -0.513 51.222 52.037 -0.503 0.000 0.810 16 A CB 0.673 19.009 19.000 -1.107 0.000 1.198 16 A HN 0.758 nan 8.150 nan 0.000 0.484 17 I N 2.385 122.794 120.570 -0.268 0.000 2.354 17 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 17 I C 0.170 176.120 176.117 -0.279 0.000 0.989 17 I CA -0.342 60.813 61.300 -0.242 0.000 1.188 17 I CB 2.216 40.079 38.000 -0.228 0.000 1.342 17 I HN 0.714 nan 8.210 nan 0.000 0.457 18 T N 5.009 119.411 114.554 -0.253 0.000 2.758 18 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 18 T C -0.382 174.148 174.700 -0.283 0.000 0.981 18 T CA -0.576 61.376 62.100 -0.248 0.000 0.965 18 T CB 1.269 70.034 68.868 -0.172 0.000 0.927 18 T HN 0.297 nan 8.240 nan 0.000 0.448 19 I N 2.214 122.549 120.570 -0.391 0.000 2.530 19 I HA 0.599 4.769 4.170 -0.000 0.000 0.297 19 I C 0.253 176.267 176.117 -0.172 0.000 1.011 19 I CA -1.426 59.630 61.300 -0.406 0.000 1.107 19 I CB 2.046 39.538 38.000 -0.847 0.000 1.285 19 I HN 0.867 nan 8.210 nan 0.000 0.436 20 A N 5.702 128.501 122.820 -0.034 0.000 2.301 20 A HA 0.367 4.687 4.320 -0.000 0.000 0.298 20 A C 1.097 178.860 177.584 0.298 0.000 1.185 20 A CA -0.585 51.533 52.037 0.136 0.000 0.830 20 A CB 0.454 19.521 19.000 0.111 0.000 1.112 20 A HN 0.922 nan 8.150 nan 0.000 0.508 21 R N 2.372 123.124 120.500 0.419 0.000 2.153 21 R HA 0.021 4.361 4.340 -0.000 0.000 0.218 21 R C 0.080 176.602 176.300 0.370 0.000 1.072 21 R CA 0.193 56.566 56.100 0.455 0.000 0.990 21 R CB -0.179 30.299 30.300 0.297 0.000 0.889 21 R HN 0.460 nan 8.270 nan 0.000 0.452 22 F N 3.890 123.933 119.950 0.154 0.000 2.602 22 F HA 0.028 4.555 4.527 -0.000 0.000 0.385 22 F C 0.080 175.958 175.800 0.130 0.000 1.063 22 F CA 0.146 58.220 58.000 0.122 0.000 1.233 22 F CB -0.147 38.919 39.000 0.111 0.000 1.067 22 F HN 0.308 nan 8.300 nan 0.000 0.564 23 N N 2.537 121.583 118.700 0.575 0.000 2.882 23 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 23 N C 1.388 177.056 175.510 0.264 0.000 1.079 23 N CA 1.180 54.389 53.050 0.264 0.000 0.800 23 N CB -1.345 37.153 38.487 0.018 0.000 1.124 23 N HN 0.848 nan 8.380 nan 0.000 0.557 24 Q N -0.731 119.249 119.800 0.299 0.000 2.234 24 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 24 Q C 1.794 177.931 176.000 0.228 0.000 0.980 24 Q CA 1.476 57.444 55.803 0.275 0.000 0.869 24 Q CB -0.515 28.377 28.738 0.257 0.000 0.912 24 Q HN 0.463 nan 8.270 nan 0.000 0.436 25 F N 0.925 120.941 119.950 0.110 0.000 2.147 25 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 25 F C 1.591 177.430 175.800 0.067 0.000 1.084 25 F CA 1.688 59.735 58.000 0.077 0.000 1.268 25 F CB 0.036 39.076 39.000 0.066 0.000 1.009 25 F HN 0.115 nan 8.300 nan 0.000 0.486 26 I N -0.627 120.104 120.570 0.268 0.000 2.556 26 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 26 I C 1.890 178.045 176.117 0.063 0.000 1.105 26 I CA 0.422 61.814 61.300 0.154 0.000 1.436 26 I CB -0.453 37.651 38.000 0.173 0.000 1.139 26 I HN -0.025 nan 8.210 nan 0.000 0.438 27 N N 1.116 119.872 118.700 0.092 0.000 2.272 27 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 27 N C 1.281 176.824 175.510 0.055 0.000 1.014 27 N CA 1.299 54.384 53.050 0.060 0.000 0.870 27 N CB -0.440 38.106 38.487 0.099 0.000 0.975 27 N HN 0.330 nan 8.380 nan 0.000 0.433 28 D N 0.028 120.479 120.400 0.085 0.000 2.104 28 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 28 D C 1.878 178.181 176.300 0.005 0.000 0.994 28 D CA 0.873 54.921 54.000 0.079 0.000 0.830 28 D CB -0.321 40.496 40.800 0.029 0.000 0.959 28 D HN 0.110 nan 8.370 nan 0.000 0.452 29 S N -0.339 115.338 115.700 -0.039 0.000 2.383 29 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 29 S C 1.913 176.494 174.600 -0.032 0.000 1.026 29 S CA 0.255 58.429 58.200 -0.044 0.000 0.981 29 S CB -0.211 62.955 63.200 -0.057 0.000 0.818 29 S HN 0.033 nan 8.310 nan 0.000 0.472 30 L N 1.402 122.607 121.223 -0.030 0.000 2.013 30 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 30 L C 2.223 179.055 176.870 -0.063 0.000 1.073 30 L CA 1.512 56.325 54.840 -0.046 0.000 0.753 30 L CB -1.087 40.939 42.059 -0.055 0.000 0.890 30 L HN 0.365 nan 8.230 nan 0.000 0.432 31 L N -0.427 120.756 121.223 -0.066 0.000 1.948 31 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 31 L C 2.205 179.046 176.870 -0.048 0.000 1.074 31 L CA 1.924 56.715 54.840 -0.081 0.000 0.753 31 L CB -1.271 40.742 42.059 -0.077 0.000 0.888 31 L HN 0.305 nan 8.230 nan 0.000 0.432 32 D N -0.200 120.186 120.400 -0.023 0.000 2.242 32 D HA -0.245 4.395 4.640 -0.000 0.000 0.190 32 D C 2.037 178.324 176.300 -0.022 0.000 1.012 32 D CA 1.668 55.658 54.000 -0.016 0.000 0.875 32 D CB -0.818 39.974 40.800 -0.014 0.000 0.922 32 D HN 0.573 nan 8.370 nan 0.000 0.448 33 G N 0.623 109.407 108.800 -0.028 0.000 2.459 33 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 33 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 33 G C 1.752 176.634 174.900 -0.030 0.000 1.183 33 G CA 1.923 47.007 45.100 -0.027 0.000 0.776 33 G HN 0.465 nan 8.290 nan 0.000 0.552 34 A N 0.189 122.983 122.820 -0.043 0.000 1.859 34 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 34 A C 2.662 180.222 177.584 -0.041 0.000 1.198 34 A CA 2.594 54.602 52.037 -0.049 0.000 0.629 34 A CB -0.958 17.997 19.000 -0.074 0.000 0.830 34 A HN 0.418 nan 8.150 nan 0.000 0.446 35 V N 0.692 120.582 119.914 -0.041 0.000 2.231 35 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 35 V C 2.330 178.414 176.094 -0.018 0.000 1.054 35 V CA 2.739 65.022 62.300 -0.029 0.000 1.015 35 V CB -1.277 30.533 31.823 -0.021 0.000 0.638 35 V HN 0.786 nan 8.190 nan 0.000 0.444 36 D N 0.413 120.804 120.400 -0.015 0.000 2.126 36 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 36 D C 2.076 178.370 176.300 -0.011 0.000 1.001 36 D CA 1.968 55.962 54.000 -0.010 0.000 0.841 36 D CB -0.281 40.513 40.800 -0.010 0.000 0.949 36 D HN 0.406 nan 8.370 nan 0.000 0.446 37 A N 0.340 123.151 122.820 -0.014 0.000 1.859 37 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 37 A C 2.464 180.042 177.584 -0.011 0.000 1.209 37 A CA 1.948 53.977 52.037 -0.013 0.000 0.639 37 A CB -1.286 17.705 19.000 -0.016 0.000 0.835 37 A HN 0.426 nan 8.150 nan 0.000 0.450 38 L N -0.632 120.583 121.223 -0.014 0.000 1.963 38 L HA -0.288 4.052 4.340 -0.000 0.000 0.220 38 L C 3.147 180.014 176.870 -0.005 0.000 1.076 38 L CA 2.538 57.372 54.840 -0.011 0.000 0.772 38 L CB -1.224 40.826 42.059 -0.015 0.000 0.892 38 L HN 0.767 nan 8.230 nan 0.000 0.435 39 T N -1.981 112.571 114.554 -0.004 0.000 2.612 39 T HA -0.282 4.068 4.350 -0.000 0.000 0.259 39 T C 1.946 176.646 174.700 -0.000 0.000 1.065 39 T CA 1.282 63.382 62.100 -0.000 0.000 1.167 39 T CB -0.532 68.336 68.868 0.001 0.000 0.863 39 T HN 0.251 nan 8.240 nan 0.000 0.407 40 R N 0.391 120.891 120.500 -0.001 0.000 2.103 40 R HA -0.084 4.256 4.340 -0.000 0.000 0.242 40 R C 2.287 178.586 176.300 -0.001 0.000 1.142 40 R CA 1.841 57.941 56.100 -0.001 0.000 0.960 40 R CB -0.292 30.007 30.300 -0.002 0.000 0.858 40 R HN 0.468 nan 8.270 nan 0.000 0.439 41 I N -0.793 119.776 120.570 -0.002 0.000 2.685 41 I HA 0.061 4.231 4.170 -0.000 0.000 0.251 41 I C 2.231 178.347 176.117 -0.001 0.000 1.102 41 I CA 1.297 62.596 61.300 -0.002 0.000 1.442 41 I CB -1.169 36.829 38.000 -0.003 0.000 1.194 41 I HN 0.364 nan 8.210 nan 0.000 0.448 42 G N -0.361 108.438 108.800 -0.001 0.000 2.985 42 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.209 42 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.209 42 G C 0.820 175.721 174.900 0.002 0.000 1.165 42 G CA 0.106 45.206 45.100 0.000 0.000 0.776 42 G HN 0.359 nan 8.290 nan 0.000 0.541 43 Q N -1.552 118.249 119.800 0.002 0.000 2.452 43 Q HA -0.168 4.172 4.340 -0.000 0.000 0.248 43 Q C 0.477 176.480 176.000 0.005 0.000 0.874 43 Q CA 0.434 56.239 55.803 0.003 0.000 1.208 43 Q CB -2.183 26.557 28.738 0.003 0.000 1.569 43 Q HN 0.282 nan 8.270 nan 0.000 0.579 44 V N 1.313 121.230 119.914 0.006 0.000 2.585 44 V HA 0.063 4.183 4.120 -0.000 0.000 0.296 44 V C 0.901 177.001 176.094 0.010 0.000 1.035 44 V CA -0.022 62.283 62.300 0.009 0.000 1.084 44 V CB 1.109 32.938 31.823 0.010 0.000 0.953 44 V HN 0.032 nan 8.190 nan 0.000 0.483 45 K N 4.637 125.045 120.400 0.013 0.000 2.339 45 K HA 0.078 4.398 4.320 -0.000 0.000 0.286 45 K C 0.978 177.589 176.600 0.017 0.000 1.050 45 K CA -0.155 56.140 56.287 0.013 0.000 0.956 45 K CB 0.752 33.259 32.500 0.012 0.000 0.990 45 K HN 0.845 nan 8.250 nan 0.000 0.475 46 D N 1.836 122.246 120.400 0.016 0.000 2.338 46 D HA -0.111 4.529 4.640 -0.000 0.000 0.239 46 D C 0.006 176.321 176.300 0.025 0.000 1.095 46 D CA 0.217 54.228 54.000 0.018 0.000 0.888 46 D CB 0.022 40.831 40.800 0.015 0.000 0.899 46 D HN 0.567 nan 8.370 nan 0.000 0.525 47 D N -1.126 119.290 120.400 0.027 0.000 2.398 47 D HA 0.002 4.642 4.640 -0.000 0.000 0.210 47 D C 1.038 177.364 176.300 0.044 0.000 1.094 47 D CA -0.343 53.677 54.000 0.033 0.000 0.839 47 D CB -0.020 40.795 40.800 0.025 0.000 0.963 47 D HN -0.125 nan 8.370 nan 0.000 0.506 48 N N 0.328 119.056 118.700 0.046 0.000 2.299 48 N HA 0.162 4.902 4.740 -0.000 0.000 0.187 48 N C -0.055 175.512 175.510 0.096 0.000 1.099 48 N CA 0.065 53.154 53.050 0.066 0.000 0.867 48 N CB 1.122 39.638 38.487 0.047 0.000 0.974 48 N HN 0.331 nan 8.380 nan 0.000 0.477 49 I N 1.512 122.120 120.570 0.063 0.000 2.325 49 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 49 I C 0.391 176.534 176.117 0.044 0.000 1.019 49 I CA -0.200 61.124 61.300 0.041 0.000 1.302 49 I CB 1.200 39.207 38.000 0.011 0.000 1.401 49 I HN -0.105 nan 8.210 nan 0.000 0.485 50 T N 4.389 118.954 114.554 0.019 0.000 2.841 50 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 50 T C -0.816 173.821 174.700 -0.105 0.000 1.000 50 T CA -0.630 61.470 62.100 -0.000 0.000 0.977 50 T CB 1.783 70.705 68.868 0.090 0.000 0.979 50 T HN 0.188 nan 8.240 nan 0.000 0.446 51 V N 4.146 124.015 119.914 -0.074 0.000 2.409 51 V HA 0.572 4.692 4.120 -0.000 0.000 0.291 51 V C -0.510 175.506 176.094 -0.129 0.000 1.020 51 V CA -0.706 61.504 62.300 -0.149 0.000 0.848 51 V CB 1.796 33.547 31.823 -0.121 0.000 0.990 51 V HN 0.905 nan 8.190 nan 0.000 0.430 52 V N 4.307 124.092 119.914 -0.216 0.000 2.326 52 V HA 0.375 4.495 4.120 -0.000 0.000 0.281 52 V C -0.878 175.129 176.094 -0.146 0.000 1.015 52 V CA -0.793 61.446 62.300 -0.102 0.000 0.823 52 V CB 1.328 33.100 31.823 -0.084 0.000 1.009 52 V HN 0.897 nan 8.190 nan 0.000 0.436 53 W N 5.163 126.455 121.300 -0.014 0.000 2.388 53 W HA 0.529 5.189 4.660 -0.000 0.000 0.308 53 W C 0.302 176.825 176.519 0.007 0.000 1.263 53 W CA -0.439 56.905 57.345 -0.001 0.000 1.286 53 W CB 0.979 30.443 29.460 0.007 0.000 1.294 53 W HN 0.521 nan 8.180 nan 0.000 0.493 54 V N 3.131 123.154 119.914 0.182 0.000 2.834 54 V HA 0.520 4.640 4.120 -0.000 0.000 0.313 54 V C -1.480 174.729 176.094 0.191 0.000 1.060 54 V CA -2.318 60.071 62.300 0.148 0.000 0.989 54 V CB 1.577 33.447 31.823 0.078 0.000 1.041 54 V HN 0.300 nan 8.190 nan 0.000 0.459 55 P HA 0.054 nan 4.420 nan 0.000 0.210 55 P C 0.755 178.191 177.300 0.227 0.000 1.191 55 P CA 1.583 64.785 63.100 0.169 0.000 0.917 55 P CB -0.051 31.722 31.700 0.122 0.000 0.778 56 G N -1.781 107.157 108.800 0.229 0.000 2.488 56 G HA2 0.430 4.390 3.960 -0.000 0.000 0.318 56 G HA3 0.430 4.390 3.960 -0.000 0.000 0.318 56 G C 1.006 176.030 174.900 0.207 0.000 1.188 56 G CA 0.143 45.417 45.100 0.291 0.000 0.944 56 G HN 0.220 nan 8.290 nan 0.000 0.495 57 A N -0.371 122.555 122.820 0.176 0.000 2.066 57 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 57 A C 1.883 179.533 177.584 0.110 0.000 1.157 57 A CA 1.297 53.385 52.037 0.086 0.000 0.670 57 A CB -0.588 18.426 19.000 0.024 0.000 0.804 57 A HN 0.751 nan 8.150 nan 0.000 0.453 58 Y N 1.501 121.824 120.300 0.038 0.000 2.333 58 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 58 Y C 1.928 177.847 175.900 0.032 0.000 1.144 58 Y CA 1.826 59.943 58.100 0.028 0.000 1.228 58 Y CB 0.133 38.622 38.460 0.048 0.000 0.985 58 Y HN 0.437 nan 8.280 nan 0.000 0.542 59 E N -0.122 120.104 120.200 0.043 0.000 2.299 59 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 59 E C 2.338 178.899 176.600 -0.065 0.000 0.998 59 E CA 0.450 56.831 56.400 -0.031 0.000 0.851 59 E CB -0.549 29.186 29.700 0.059 0.000 0.795 59 E HN 0.510 nan 8.360 nan 0.000 0.492 60 L N 1.051 122.243 121.223 -0.051 0.000 2.034 60 L HA -0.219 4.121 4.340 -0.000 0.000 0.217 60 L C -0.442 176.383 176.870 -0.076 0.000 1.077 60 L CA 1.966 56.767 54.840 -0.065 0.000 0.769 60 L CB -1.952 40.065 42.059 -0.070 0.000 0.890 60 L HN 0.142 nan 8.230 nan 0.000 0.435 61 P HA -0.223 nan 4.420 nan 0.000 0.210 61 P C 2.011 179.266 177.300 -0.074 0.000 1.189 61 P CA 1.276 64.325 63.100 -0.085 0.000 0.920 61 P CB -0.034 31.591 31.700 -0.125 0.000 0.782 62 L N -1.010 120.159 121.223 -0.090 0.000 2.010 62 L HA -0.335 4.005 4.340 -0.000 0.000 0.219 62 L C 2.243 179.091 176.870 -0.036 0.000 1.077 62 L CA 2.456 57.261 54.840 -0.058 0.000 0.773 62 L CB -1.150 40.876 42.059 -0.055 0.000 0.892 62 L HN -0.019 nan 8.230 nan 0.000 0.436 63 A N -0.532 122.266 122.820 -0.038 0.000 1.865 63 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 63 A C 2.319 179.877 177.584 -0.043 0.000 1.191 63 A CA 2.851 54.869 52.037 -0.032 0.000 0.623 63 A CB -1.166 17.812 19.000 -0.036 0.000 0.826 63 A HN 0.628 nan 8.150 nan 0.000 0.444 64 T N -1.946 112.574 114.554 -0.056 0.000 2.867 64 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 64 T C 1.737 176.421 174.700 -0.027 0.000 1.057 64 T CA 1.653 63.717 62.100 -0.059 0.000 1.136 64 T CB -0.352 68.478 68.868 -0.064 0.000 0.874 64 T HN 0.638 nan 8.240 nan 0.000 0.466 65 E N 1.389 121.576 120.200 -0.022 0.000 2.038 65 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 65 E C 2.529 179.135 176.600 0.009 0.000 1.000 65 E CA 1.272 57.668 56.400 -0.008 0.000 0.803 65 E CB -0.661 29.030 29.700 -0.015 0.000 0.750 65 E HN 0.635 nan 8.360 nan 0.000 0.448 66 A N 1.401 124.227 122.820 0.009 0.000 1.884 66 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 66 A C 2.302 179.922 177.584 0.060 0.000 1.197 66 A CA 1.935 53.989 52.037 0.029 0.000 0.637 66 A CB -0.994 18.022 19.000 0.026 0.000 0.827 66 A HN 0.388 nan 8.150 nan 0.000 0.450 67 L N -1.305 119.954 121.223 0.059 0.000 2.083 67 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 67 L C 3.087 180.074 176.870 0.196 0.000 1.083 67 L CA 1.135 56.058 54.840 0.138 0.000 0.752 67 L CB -0.668 41.363 42.059 -0.045 0.000 0.899 67 L HN 0.494 nan 8.230 nan 0.000 0.433 68 A N -0.138 122.740 122.820 0.096 0.000 1.872 68 A HA -0.128 4.191 4.320 -0.000 0.000 0.214 68 A C 2.310 179.933 177.584 0.066 0.000 1.187 68 A CA 1.025 53.113 52.037 0.086 0.000 0.614 68 A CB -0.227 18.799 19.000 0.043 0.000 0.826 68 A HN 0.179 nan 8.150 nan 0.000 0.442 69 K N 0.435 120.863 120.400 0.047 0.000 2.103 69 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 69 K C 2.273 178.892 176.600 0.032 0.000 1.048 69 K CA 1.439 57.745 56.287 0.031 0.000 0.930 69 K CB -0.736 31.778 32.500 0.023 0.000 0.716 69 K HN 0.531 nan 8.250 nan 0.000 0.444 70 S N 0.061 115.792 115.700 0.051 0.000 2.420 70 S HA -0.168 4.302 4.470 -0.000 0.000 0.237 70 S C 1.662 176.258 174.600 -0.007 0.000 1.023 70 S CA 2.090 60.310 58.200 0.033 0.000 0.991 70 S CB -0.441 62.806 63.200 0.077 0.000 0.792 70 S HN 0.557 nan 8.310 nan 0.000 0.488 71 G N 0.018 108.824 108.800 0.010 0.000 2.220 71 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.269 71 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.269 71 G C 1.038 175.882 174.900 -0.093 0.000 0.977 71 G CA 1.222 46.310 45.100 -0.020 0.000 0.634 71 G HN 1.177 nan 8.290 nan 0.000 0.539 72 K N -1.085 119.190 120.400 -0.208 0.000 2.362 72 K HA 0.360 4.680 4.320 -0.000 0.000 0.200 72 K C 0.774 176.998 176.600 -0.627 0.000 1.046 72 K CA 1.551 57.548 56.287 -0.482 0.000 0.952 72 K CB -0.313 31.755 32.500 -0.719 0.000 0.753 72 K HN 0.748 nan 8.250 nan 0.000 0.466 73 Y N -0.584 119.712 120.300 -0.008 0.000 2.485 73 Y HA 0.325 4.875 4.550 -0.000 0.000 0.345 73 Y C 0.647 176.542 175.900 -0.009 0.000 0.998 73 Y CA -1.526 56.569 58.100 -0.010 0.000 1.059 73 Y CB 2.220 40.672 38.460 -0.013 0.000 1.234 73 Y HN 0.021 nan 8.280 nan 0.000 0.461 74 D N 1.210 121.697 120.400 0.145 0.000 2.323 74 D HA 0.288 4.928 4.640 -0.000 0.000 0.209 74 D C 0.063 176.403 176.300 0.067 0.000 0.973 74 D CA 0.818 54.863 54.000 0.076 0.000 0.874 74 D CB 0.543 41.373 40.800 0.051 0.000 0.930 74 D HN 0.539 nan 8.370 nan 0.000 0.521 75 A N -0.123 122.746 122.820 0.082 0.000 2.590 75 A HA 0.452 4.772 4.320 -0.000 0.000 0.294 75 A C -1.564 176.021 177.584 0.002 0.000 1.046 75 A CA -0.616 51.443 52.037 0.036 0.000 0.684 75 A CB 1.193 20.204 19.000 0.019 0.000 1.279 75 A HN -0.112 nan 8.150 nan 0.000 0.415 76 V N 1.287 121.183 119.914 -0.030 0.000 2.487 76 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 76 V C -0.284 175.764 176.094 -0.077 0.000 1.028 76 V CA -0.661 61.586 62.300 -0.088 0.000 0.860 76 V CB 1.652 33.416 31.823 -0.098 0.000 0.991 76 V HN 0.779 nan 8.190 nan 0.000 0.427 77 V N 4.103 123.955 119.914 -0.104 0.000 2.383 77 V HA 0.654 4.774 4.120 -0.000 0.000 0.275 77 V C 0.580 176.593 176.094 -0.135 0.000 1.036 77 V CA -0.359 61.881 62.300 -0.101 0.000 0.889 77 V CB 1.427 33.190 31.823 -0.100 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.644 129.386 122.820 -0.129 0.000 2.253 78 A HA 0.780 5.100 4.320 -0.000 0.000 0.316 78 A C -0.913 176.541 177.584 -0.215 0.000 1.327 78 A CA -0.371 51.567 52.037 -0.164 0.000 0.917 78 A CB 0.243 19.162 19.000 -0.135 0.000 1.162 78 A HN 0.608 nan 8.150 nan 0.000 0.535 79 L N 2.281 123.375 121.223 -0.216 0.000 2.322 79 L HA 0.881 5.221 4.340 -0.000 0.000 0.281 79 L C 0.578 177.333 176.870 -0.191 0.000 1.014 79 L CA 0.164 54.876 54.840 -0.214 0.000 0.815 79 L CB 1.563 43.497 42.059 -0.208 0.000 1.247 79 L HN 0.957 nan 8.230 nan 0.000 0.421 80 G N 0.938 109.631 108.800 -0.179 0.000 2.466 80 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 80 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 80 G C -1.602 173.231 174.900 -0.111 0.000 1.460 80 G CA -0.449 44.578 45.100 -0.121 0.000 0.791 80 G HN 0.375 nan 8.290 nan 0.000 0.505 81 T N -0.135 114.378 114.554 -0.068 0.000 2.861 81 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 81 T C -0.861 173.797 174.700 -0.069 0.000 1.003 81 T CA -0.348 61.720 62.100 -0.053 0.000 0.977 81 T CB 1.802 70.659 68.868 -0.019 0.000 0.996 81 T HN 0.684 nan 8.240 nan 0.000 0.448 82 V N 5.086 124.988 119.914 -0.020 0.000 2.398 82 V HA 0.462 4.582 4.120 -0.000 0.000 0.282 82 V C -0.354 175.853 176.094 0.188 0.000 1.014 82 V CA -0.722 61.590 62.300 0.019 0.000 0.838 82 V CB 1.004 32.805 31.823 -0.036 0.000 1.018 82 V HN 0.781 nan 8.190 nan 0.000 0.432 83 I N 3.862 124.502 120.570 0.116 0.000 2.385 83 I HA 0.483 4.653 4.170 -0.000 0.000 0.294 83 I C 0.696 176.877 176.117 0.107 0.000 0.988 83 I CA -0.600 60.757 61.300 0.096 0.000 1.265 83 I CB 1.373 39.375 38.000 0.003 0.000 1.388 83 I HN 0.554 nan 8.210 nan 0.000 0.480 84 R N 3.962 124.360 120.500 -0.171 0.000 2.489 84 R HA 0.347 4.687 4.340 -0.000 0.000 0.287 84 R C 0.147 176.362 176.300 -0.141 0.000 1.053 84 R CA 0.121 55.968 56.100 -0.421 0.000 1.036 84 R CB 0.660 30.405 30.300 -0.926 0.000 0.966 84 R HN 0.880 nan 8.270 nan 0.000 0.432 85 G N 1.348 110.132 108.800 -0.026 0.000 2.971 85 G HA2 0.320 4.280 3.960 -0.000 0.000 0.235 85 G HA3 0.320 4.280 3.960 -0.000 0.000 0.235 85 G C 0.582 175.481 174.900 -0.002 0.000 1.351 85 G CA -0.320 44.786 45.100 0.011 0.000 1.039 85 G HN 0.682 nan 8.290 nan 0.000 0.563 86 G N -1.151 107.659 108.800 0.017 0.000 2.484 86 G HA2 0.240 4.200 3.960 -0.000 0.000 0.218 86 G HA3 0.240 4.200 3.960 -0.000 0.000 0.218 86 G C 0.985 175.904 174.900 0.032 0.000 1.130 86 G CA 1.738 46.845 45.100 0.012 0.000 0.784 86 G HN 0.966 nan 8.290 nan 0.000 0.543 87 T N -3.806 110.788 114.554 0.067 0.000 2.938 87 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 87 T C 1.001 175.781 174.700 0.133 0.000 1.028 87 T CA 0.058 62.217 62.100 0.098 0.000 1.005 87 T CB 1.949 70.888 68.868 0.118 0.000 1.157 87 T HN 0.203 nan 8.240 nan 0.000 0.550 88 A N -0.589 122.318 122.820 0.145 0.000 2.327 88 A HA 0.110 4.429 4.320 -0.000 0.000 0.228 88 A C 1.787 179.461 177.584 0.150 0.000 1.275 88 A CA 0.168 52.272 52.037 0.112 0.000 0.875 88 A CB -1.438 17.595 19.000 0.055 0.000 0.925 88 A HN 1.047 nan 8.150 nan 0.000 0.493 89 H N -0.685 118.481 119.070 0.161 0.000 2.352 89 H HA -0.237 4.319 4.556 -0.000 0.000 0.299 89 H C 1.742 177.146 175.328 0.127 0.000 1.097 89 H CA 2.211 58.367 56.048 0.181 0.000 1.311 89 H CB -0.236 29.607 29.762 0.136 0.000 1.377 89 H HN 0.621 nan 8.280 nan 0.000 0.504 90 F N 1.930 121.890 119.950 0.017 0.000 2.115 90 F HA -0.273 4.254 4.527 0.000 0.000 0.300 90 F C 2.440 178.151 175.800 -0.149 0.000 1.092 90 F CA 2.195 60.158 58.000 -0.062 0.000 1.245 90 F CB -0.331 38.651 39.000 -0.029 0.000 0.995 90 F HN 0.155 nan 8.300 nan 0.000 0.481 91 E N -0.436 119.627 120.200 -0.228 0.000 2.058 91 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 91 E C 1.958 178.248 176.600 -0.517 0.000 0.997 91 E CA 2.202 58.315 56.400 -0.478 0.000 0.801 91 E CB -0.534 28.801 29.700 -0.609 0.000 0.746 91 E HN 0.641 nan 8.360 nan 0.000 0.450 92 Y N -1.157 119.028 120.300 -0.193 0.000 2.420 92 Y HA -0.014 4.536 4.550 -0.000 0.000 0.292 92 Y C 2.094 177.892 175.900 -0.170 0.000 1.119 92 Y CA 0.388 58.392 58.100 -0.160 0.000 1.229 92 Y CB -0.432 37.940 38.460 -0.147 0.000 1.026 92 Y HN -0.073 nan 8.280 nan 0.000 0.554 93 V N 0.053 119.855 119.914 -0.187 0.000 2.221 93 V HA -0.299 3.821 4.120 -0.000 0.000 0.242 93 V C 2.569 178.625 176.094 -0.063 0.000 1.041 93 V CA 1.956 64.190 62.300 -0.110 0.000 0.995 93 V CB -1.414 30.270 31.823 -0.233 0.000 0.635 93 V HN 0.390 nan 8.190 nan 0.000 0.448 94 A N 0.346 123.007 122.820 -0.265 0.000 1.978 94 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 94 A C 2.293 179.815 177.584 -0.103 0.000 1.170 94 A CA 2.106 54.009 52.037 -0.223 0.000 0.636 94 A CB -1.187 17.511 19.000 -0.504 0.000 0.810 94 A HN 0.580 nan 8.150 nan 0.000 0.448 95 G N -0.565 108.161 108.800 -0.123 0.000 2.505 95 G HA2 0.092 4.052 3.960 -0.000 0.000 0.214 95 G HA3 0.092 4.052 3.960 -0.000 0.000 0.214 95 G C 1.529 176.445 174.900 0.026 0.000 1.237 95 G CA 0.954 46.027 45.100 -0.046 0.000 0.802 95 G HN 0.757 nan 8.290 nan 0.000 0.549 96 G N 0.541 109.401 108.800 0.099 0.000 2.564 96 G HA2 0.155 4.115 3.960 -0.000 0.000 0.216 96 G HA3 0.155 4.115 3.960 -0.000 0.000 0.216 96 G C 1.618 176.537 174.900 0.031 0.000 1.124 96 G CA 1.504 46.673 45.100 0.115 0.000 0.764 96 G HN 0.692 nan 8.290 nan 0.000 0.550 97 A N 0.251 123.106 122.820 0.058 0.000 1.920 97 A HA 0.240 4.560 4.320 -0.000 0.000 0.209 97 A C 2.531 180.202 177.584 0.144 0.000 1.229 97 A CA 1.559 53.632 52.037 0.059 0.000 0.671 97 A CB -0.667 18.377 19.000 0.075 0.000 0.886 97 A HN 0.379 nan 8.150 nan 0.000 0.461 98 S N 0.647 116.448 115.700 0.168 0.000 2.359 98 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 98 S C 1.740 176.315 174.600 -0.041 0.000 1.035 98 S CA 2.093 60.326 58.200 0.056 0.000 1.018 98 S CB -0.656 62.423 63.200 -0.202 0.000 0.876 98 S HN 0.699 nan 8.310 nan 0.000 0.448 99 N N 0.412 119.092 118.700 -0.034 0.000 2.171 99 N HA 0.087 4.827 4.740 -0.000 0.000 0.184 99 N C 2.055 177.551 175.510 -0.023 0.000 1.021 99 N CA 0.759 53.786 53.050 -0.038 0.000 0.854 99 N CB -0.610 37.862 38.487 -0.026 0.000 0.994 99 N HN 0.493 nan 8.380 nan 0.000 0.426 100 G N 1.719 110.507 108.800 -0.020 0.000 2.514 100 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 100 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 100 G C 1.435 176.323 174.900 -0.019 0.000 1.198 100 G CA 0.678 45.755 45.100 -0.038 0.000 0.780 100 G HN 0.127 nan 8.290 nan 0.000 0.565 101 L N 0.688 121.919 121.223 0.013 0.000 2.017 101 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 101 L C 3.465 180.348 176.870 0.022 0.000 1.073 101 L CA 1.122 55.983 54.840 0.035 0.000 0.745 101 L CB -0.464 41.667 42.059 0.120 0.000 0.894 101 L HN 0.329 nan 8.230 nan 0.000 0.432 102 A N -1.017 121.806 122.820 0.005 0.000 1.902 102 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 102 A C 2.534 180.107 177.584 -0.018 0.000 1.181 102 A CA 2.120 54.144 52.037 -0.021 0.000 0.623 102 A CB -0.725 18.237 19.000 -0.064 0.000 0.818 102 A HN 0.383 nan 8.150 nan 0.000 0.443 103 S N -0.650 115.039 115.700 -0.019 0.000 2.343 103 S HA -0.149 4.321 4.470 -0.000 0.000 0.219 103 S C 1.942 176.536 174.600 -0.011 0.000 1.033 103 S CA 1.689 59.880 58.200 -0.016 0.000 1.014 103 S CB -0.602 62.588 63.200 -0.018 0.000 0.915 103 S HN 0.321 nan 8.310 nan 0.000 0.435 104 V N 2.366 122.273 119.914 -0.010 0.000 2.278 104 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 104 V C 2.825 178.918 176.094 -0.002 0.000 1.062 104 V CA 2.120 64.415 62.300 -0.007 0.000 1.038 104 V CB -1.428 30.390 31.823 -0.009 0.000 0.646 104 V HN 0.641 nan 8.190 nan 0.000 0.447 105 A N -0.839 121.981 122.820 0.000 0.000 1.908 105 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 105 A C 2.266 179.850 177.584 0.000 0.000 1.181 105 A CA 2.268 54.307 52.037 0.003 0.000 0.627 105 A CB -0.600 18.403 19.000 0.005 0.000 0.818 105 A HN 0.659 nan 8.150 nan 0.000 0.445 106 Q N -0.635 119.163 119.800 -0.004 0.000 2.124 106 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 106 Q C 1.038 177.035 176.000 -0.004 0.000 0.977 106 Q CA 1.866 57.666 55.803 -0.006 0.000 0.850 106 Q CB -0.124 28.608 28.738 -0.010 0.000 0.901 106 Q HN 0.623 nan 8.270 nan 0.000 0.429 107 D N -0.123 120.275 120.400 -0.003 0.000 2.162 107 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 107 D C 1.996 178.297 176.300 0.002 0.000 0.964 107 D CA 1.518 55.517 54.000 -0.002 0.000 0.847 107 D CB -0.227 40.571 40.800 -0.002 0.000 0.988 107 D HN 0.347 nan 8.370 nan 0.000 0.480 108 S N -0.597 115.105 115.700 0.004 0.000 2.527 108 S HA 0.190 4.660 4.470 -0.000 0.000 0.222 108 S C 1.909 176.514 174.600 0.009 0.000 0.985 108 S CA 0.899 59.105 58.200 0.009 0.000 0.921 108 S CB 0.019 63.227 63.200 0.014 0.000 0.772 108 S HN 0.320 nan 8.310 nan 0.000 0.529 109 G N 0.566 109.370 108.800 0.007 0.000 2.196 109 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.268 109 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.268 109 G C 0.146 175.052 174.900 0.010 0.000 0.975 109 G CA 0.394 45.498 45.100 0.006 0.000 0.648 109 G HN 0.789 nan 8.290 nan 0.000 0.538 110 V N 2.087 122.010 119.914 0.015 0.000 2.530 110 V HA 0.397 4.516 4.120 -0.000 0.000 0.282 110 V C -1.466 174.637 176.094 0.016 0.000 1.048 110 V CA -1.365 60.948 62.300 0.021 0.000 0.997 110 V CB 1.297 33.140 31.823 0.033 0.000 0.987 110 V HN 0.110 nan 8.190 nan 0.000 0.477 111 P HA 0.195 nan 4.420 nan 0.000 0.271 111 P C -0.828 176.478 177.300 0.011 0.000 1.220 111 P CA 0.045 63.152 63.100 0.012 0.000 0.768 111 P CB 0.585 32.292 31.700 0.012 0.000 0.848 112 V N 3.083 123.005 119.914 0.014 0.000 2.409 112 V HA 0.586 4.706 4.120 -0.000 0.000 0.291 112 V C 0.247 176.363 176.094 0.037 0.000 1.020 112 V CA -0.926 61.384 62.300 0.016 0.000 0.848 112 V CB 1.491 33.326 31.823 0.020 0.000 0.990 112 V HN 0.596 nan 8.190 nan 0.000 0.430 113 A N 4.571 127.404 122.820 0.023 0.000 2.276 113 A HA 0.629 4.949 4.320 -0.000 0.000 0.300 113 A C -0.613 177.010 177.584 0.064 0.000 1.235 113 A CA -0.263 51.798 52.037 0.039 0.000 0.867 113 A CB -0.009 18.991 19.000 -0.000 0.000 1.137 113 A HN 0.797 nan 8.150 nan 0.000 0.527 114 F N 3.853 123.781 119.950 -0.037 0.000 2.567 114 F HA 0.463 4.990 4.527 -0.000 0.000 0.352 114 F C 1.077 176.856 175.800 -0.036 0.000 1.229 114 F CA -0.286 57.691 58.000 -0.039 0.000 1.228 114 F CB 0.285 39.265 39.000 -0.034 0.000 1.568 114 F HN 0.513 nan 8.300 nan 0.000 0.634 115 G N 4.955 113.574 108.800 -0.301 0.000 4.198 115 G HA2 0.433 4.393 3.960 -0.000 0.000 0.282 115 G HA3 0.433 4.393 3.960 -0.000 0.000 0.282 115 G C -1.065 173.581 174.900 -0.424 0.000 1.262 115 G CA -0.277 44.662 45.100 -0.269 0.000 1.473 115 G HN 0.340 nan 8.290 nan 0.000 0.624 116 V N 1.778 121.221 119.914 -0.785 0.000 2.357 116 V HA 0.364 4.484 4.120 -0.000 0.000 0.284 116 V C 0.374 176.279 176.094 -0.315 0.000 1.018 116 V CA -0.958 60.958 62.300 -0.640 0.000 0.841 116 V CB 1.462 32.722 31.823 -0.938 0.000 0.991 116 V HN 0.288 nan 8.190 nan 0.000 0.437 117 L N 4.652 125.790 121.223 -0.141 0.000 2.416 117 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 117 L C 0.485 177.377 176.870 0.038 0.000 1.161 117 L CA 0.212 55.039 54.840 -0.021 0.000 0.845 117 L CB 1.100 43.155 42.059 -0.006 0.000 1.119 117 L HN 0.827 nan 8.230 nan 0.000 0.464 118 T N -1.522 113.102 114.554 0.116 0.000 3.209 118 T HA 0.346 4.696 4.350 -0.000 0.000 0.366 118 T C -0.081 174.766 174.700 0.246 0.000 1.293 118 T CA -0.843 61.392 62.100 0.225 0.000 1.417 118 T CB 0.642 69.645 68.868 0.225 0.000 1.013 118 T HN 0.671 nan 8.240 nan 0.000 0.572 119 T N -0.793 113.870 114.554 0.181 0.000 2.937 119 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 119 T C 0.570 175.234 174.700 -0.059 0.000 1.012 119 T CA -0.833 61.302 62.100 0.059 0.000 0.997 119 T CB 1.873 70.760 68.868 0.032 0.000 1.136 119 T HN 0.137 nan 8.240 nan 0.000 0.551 120 E N 0.313 120.454 120.200 -0.099 0.000 2.307 120 E HA 0.169 4.519 4.350 -0.000 0.000 0.195 120 E C 0.872 177.402 176.600 -0.117 0.000 0.975 120 E CA 0.404 56.701 56.400 -0.172 0.000 0.878 120 E CB 0.313 29.932 29.700 -0.134 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.683 114.978 115.700 -0.064 0.000 2.627 121 S HA 0.386 4.856 4.470 -0.000 0.000 0.283 121 S C 0.767 175.353 174.600 -0.022 0.000 1.127 121 S CA -0.704 57.470 58.200 -0.044 0.000 0.863 121 S CB 1.058 64.236 63.200 -0.036 0.000 1.121 121 S HN -0.147 nan 8.310 nan 0.000 0.479 122 I N 1.163 121.721 120.570 -0.021 0.000 2.286 122 I HA -0.060 4.110 4.170 -0.000 0.000 0.248 122 I C 2.646 178.767 176.117 0.006 0.000 1.115 122 I CA 1.715 63.009 61.300 -0.010 0.000 1.392 122 I CB -0.879 37.101 38.000 -0.033 0.000 1.065 122 I HN 0.951 nan 8.210 nan 0.000 0.418 123 E N 1.270 121.469 120.200 -0.002 0.000 2.065 123 E HA -0.305 4.045 4.350 -0.000 0.000 0.201 123 E C 2.153 178.762 176.600 0.015 0.000 1.016 123 E CA 1.998 58.403 56.400 0.007 0.000 0.818 123 E CB -0.328 29.371 29.700 -0.002 0.000 0.749 123 E HN 0.575 nan 8.360 nan 0.000 0.453 124 Q N -0.384 119.420 119.800 0.008 0.000 2.084 124 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 124 Q C 2.286 178.300 176.000 0.024 0.000 0.978 124 Q CA 1.420 57.231 55.803 0.013 0.000 0.844 124 Q CB -0.282 28.459 28.738 0.005 0.000 0.898 124 Q HN 0.452 nan 8.270 nan 0.000 0.426 125 A N 1.374 124.211 122.820 0.028 0.000 1.883 125 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 125 A C 2.033 179.647 177.584 0.050 0.000 1.186 125 A CA 1.322 53.382 52.037 0.039 0.000 0.624 125 A CB -0.662 18.364 19.000 0.045 0.000 0.822 125 A HN 0.301 nan 8.150 nan 0.000 0.444 126 I N -0.005 120.604 120.570 0.064 0.000 2.335 126 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 126 I C 2.170 178.317 176.117 0.049 0.000 1.129 126 I CA 1.642 62.989 61.300 0.077 0.000 1.402 126 I CB -1.621 36.434 38.000 0.091 0.000 1.069 126 I HN 0.480 nan 8.210 nan 0.000 0.424 127 E N 0.778 121.000 120.200 0.036 0.000 2.204 127 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 127 E C 1.981 178.594 176.600 0.022 0.000 0.990 127 E CA 0.842 57.257 56.400 0.026 0.000 0.821 127 E CB 0.002 29.715 29.700 0.020 0.000 0.750 127 E HN 0.485 nan 8.360 nan 0.000 0.477 128 R N -0.528 119.986 120.500 0.023 0.000 2.362 128 R HA 0.222 4.562 4.340 -0.000 0.000 0.227 128 R C 0.849 177.155 176.300 0.011 0.000 0.905 128 R CA 0.231 56.340 56.100 0.016 0.000 1.067 128 R CB 0.833 31.144 30.300 0.018 0.000 1.078 128 R HN -0.071 nan 8.270 nan 0.000 0.516 129 A N 0.588 123.417 122.820 0.016 0.000 2.684 129 A HA 0.444 4.764 4.320 -0.000 0.000 0.288 129 A C 0.754 178.339 177.584 0.002 0.000 1.337 129 A CA 0.216 52.258 52.037 0.009 0.000 0.946 129 A CB 0.051 19.064 19.000 0.022 0.000 1.093 129 A HN 0.297 nan 8.150 nan 0.000 0.543 130 G N -0.670 108.132 108.800 0.003 0.000 2.245 130 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.130 130 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.130 130 G C 0.246 175.149 174.900 0.005 0.000 1.040 130 G CA 0.577 45.677 45.100 -0.001 0.000 0.713 130 G HN 1.375 nan 8.290 nan 0.000 0.488 131 T N -3.220 111.340 114.554 0.010 0.000 2.442 131 T HA 0.514 4.864 4.350 -0.000 0.000 0.196 131 T C 1.578 176.285 174.700 0.011 0.000 0.744 131 T CA 0.661 62.768 62.100 0.012 0.000 1.320 131 T CB 0.396 69.275 68.868 0.019 0.000 1.899 131 T HN 0.063 nan 8.240 nan 0.000 0.464 132 K N 1.402 121.810 120.400 0.012 0.000 2.077 132 K HA -0.056 4.264 4.320 -0.000 0.000 0.213 132 K C 1.825 178.431 176.600 0.009 0.000 1.051 132 K CA 1.807 58.100 56.287 0.010 0.000 0.929 132 K CB -0.609 31.898 32.500 0.011 0.000 0.715 132 K HN 0.599 nan 8.250 nan 0.000 0.451 133 A N 1.088 123.914 122.820 0.011 0.000 2.797 133 A HA 0.421 4.741 4.320 -0.000 0.000 0.287 133 A C 0.703 178.292 177.584 0.009 0.000 1.369 133 A CA 0.331 52.374 52.037 0.011 0.000 0.968 133 A CB -0.690 18.318 19.000 0.013 0.000 1.069 133 A HN 0.438 nan 8.150 nan 0.000 0.571 134 G N 0.431 109.235 108.800 0.007 0.000 2.569 134 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.259 134 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.259 134 G C -0.203 174.698 174.900 0.001 0.000 1.263 134 G CA 0.058 45.160 45.100 0.004 0.000 0.928 134 G HN 0.821 nan 8.290 nan 0.000 0.572 135 N N 0.465 119.163 118.700 -0.003 0.000 2.617 135 N HA 0.265 5.005 4.740 -0.000 0.000 0.263 135 N C 1.130 176.632 175.510 -0.014 0.000 1.074 135 N CA -0.474 52.571 53.050 -0.009 0.000 0.841 135 N CB 1.141 39.620 38.487 -0.013 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.082 121.473 120.400 -0.014 0.000 2.286 136 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 136 K C 1.472 178.049 176.600 -0.039 0.000 1.045 136 K CA 1.200 57.475 56.287 -0.020 0.000 0.935 136 K CB 0.087 32.573 32.500 -0.023 0.000 0.737 136 K HN 0.607 nan 8.250 nan 0.000 0.460 137 G N 1.131 109.904 108.800 -0.046 0.000 2.484 137 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 137 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 137 G C 1.608 176.480 174.900 -0.047 0.000 1.219 137 G CA 1.048 46.112 45.100 -0.059 0.000 0.791 137 G HN 0.358 nan 8.290 nan 0.000 0.550 138 A N 0.495 123.295 122.820 -0.034 0.000 1.978 138 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 138 A C 2.179 179.751 177.584 -0.020 0.000 1.170 138 A CA 2.178 54.199 52.037 -0.026 0.000 0.636 138 A CB -0.465 18.523 19.000 -0.019 0.000 0.810 138 A HN 0.559 nan 8.150 nan 0.000 0.448 139 E N -0.186 120.004 120.200 -0.017 0.000 2.072 139 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 139 E C 2.111 178.706 176.600 -0.008 0.000 0.985 139 E CA 0.929 57.324 56.400 -0.008 0.000 0.801 139 E CB -0.253 29.447 29.700 -0.001 0.000 0.750 139 E HN 0.527 nan 8.360 nan 0.000 0.452 140 A N 1.230 124.040 122.820 -0.018 0.000 1.930 140 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 140 A C 2.380 179.950 177.584 -0.023 0.000 1.175 140 A CA 1.601 53.627 52.037 -0.018 0.000 0.627 140 A CB -0.668 18.306 19.000 -0.044 0.000 0.815 140 A HN 0.413 nan 8.150 nan 0.000 0.443 141 A N -0.522 122.279 122.820 -0.032 0.000 1.877 141 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 141 A C 2.024 179.597 177.584 -0.017 0.000 1.186 141 A CA 1.743 53.761 52.037 -0.031 0.000 0.620 141 A CB -0.538 18.441 19.000 -0.035 0.000 0.822 141 A HN 0.389 nan 8.150 nan 0.000 0.443 142 L N 0.408 121.624 121.223 -0.012 0.000 2.017 142 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 142 L C 3.017 179.886 176.870 -0.002 0.000 1.073 142 L CA 2.614 57.450 54.840 -0.006 0.000 0.745 142 L CB -1.391 40.665 42.059 -0.004 0.000 0.894 142 L HN 0.656 nan 8.230 nan 0.000 0.432 143 T N -3.419 111.136 114.554 0.001 0.000 2.881 143 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 143 T C 1.892 176.595 174.700 0.005 0.000 1.068 143 T CA 1.022 63.126 62.100 0.006 0.000 1.131 143 T CB -0.552 68.324 68.868 0.014 0.000 0.871 143 T HN 0.257 nan 8.240 nan 0.000 0.479 144 A N 2.072 124.892 122.820 0.000 0.000 1.845 144 A HA 0.142 4.462 4.320 -0.000 0.000 0.215 144 A C 2.443 180.028 177.584 0.002 0.000 1.195 144 A CA 1.435 53.472 52.037 -0.001 0.000 0.616 144 A CB -0.968 18.026 19.000 -0.011 0.000 0.832 144 A HN 0.518 nan 8.150 nan 0.000 0.443 145 L N -0.816 120.407 121.223 0.000 0.000 1.970 145 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 145 L C 2.725 179.598 176.870 0.004 0.000 1.071 145 L CA 2.119 56.961 54.840 0.003 0.000 0.751 145 L CB -0.735 41.324 42.059 0.001 0.000 0.889 145 L HN 0.617 nan 8.230 nan 0.000 0.432 146 E N -0.199 120.003 120.200 0.003 0.000 2.097 146 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 146 E C 2.349 178.951 176.600 0.004 0.000 1.000 146 E CA 1.456 57.858 56.400 0.003 0.000 0.804 146 E CB 0.052 29.754 29.700 0.003 0.000 0.740 146 E HN 0.289 nan 8.360 nan 0.000 0.454 147 M N 0.357 119.960 119.600 0.005 0.000 2.117 147 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 147 M C 2.321 178.625 176.300 0.007 0.000 1.065 147 M CA 1.226 56.529 55.300 0.006 0.000 1.114 147 M CB -0.783 31.822 32.600 0.007 0.000 1.361 147 M HN 0.261 nan 8.290 nan 0.000 0.408 148 I N 0.602 121.177 120.570 0.008 0.000 2.113 148 I HA -0.389 3.781 4.170 -0.000 0.000 0.242 148 I C 1.969 178.091 176.117 0.007 0.000 1.064 148 I CA 1.412 62.718 61.300 0.010 0.000 1.320 148 I CB -0.662 37.345 38.000 0.012 0.000 1.028 148 I HN 0.329 nan 8.210 nan 0.000 0.406 149 N N 0.408 119.112 118.700 0.006 0.000 2.142 149 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 149 N C 1.878 177.390 175.510 0.003 0.000 1.023 149 N CA 1.050 54.103 53.050 0.004 0.000 0.852 149 N CB -0.687 37.803 38.487 0.003 0.000 0.998 149 N HN 0.142 nan 8.380 nan 0.000 0.424 150 V N 1.578 121.494 119.914 0.003 0.000 2.324 150 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 150 V C 2.316 178.411 176.094 0.002 0.000 1.060 150 V CA 1.384 63.686 62.300 0.002 0.000 1.042 150 V CB -0.573 31.251 31.823 0.002 0.000 0.650 150 V HN 0.239 nan 8.190 nan 0.000 0.450 151 L N -0.389 120.835 121.223 0.003 0.000 1.973 151 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 151 L C 2.596 179.468 176.870 0.003 0.000 1.073 151 L CA 2.083 56.925 54.840 0.003 0.000 0.746 151 L CB -0.723 41.339 42.059 0.005 0.000 0.891 151 L HN 0.264 nan 8.230 nan 0.000 0.433 152 K N 0.711 121.113 120.400 0.003 0.000 2.163 152 K HA -0.250 4.069 4.320 -0.000 0.000 0.210 152 K C 1.349 177.950 176.600 0.001 0.000 1.048 152 K CA 1.688 57.977 56.287 0.003 0.000 0.928 152 K CB -0.168 32.334 32.500 0.003 0.000 0.716 152 K HN 0.336 nan 8.250 nan 0.000 0.459 153 A N 1.131 123.951 122.820 0.001 0.000 2.416 153 A HA 0.267 4.587 4.320 -0.000 0.000 0.252 153 A C 0.067 177.651 177.584 0.000 0.000 1.353 153 A CA -0.073 51.965 52.037 0.001 0.000 0.996 153 A CB -0.824 18.177 19.000 0.001 0.000 0.961 153 A HN 0.395 nan 8.150 nan 0.000 0.523 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494