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 1nrj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFDQLAVFTP QGQVLYQYNC LGKKFSEIQI NSFISQLITS PVTRKESVAN DATA SEQUENCE ANTDGFDFNL LTINXXXXXX XXFNALFYLN KQPELYFVVT FAEQTLELNQ DATA SEQUENCE ETQQTLALVL KLWNSLHLSE SILKNRQGQN EKNKHNYVDI LQGIEDDLKK DATA SEQUENCE FEQYF 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 0.000 176.382 176.300 0.136 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 F N -0.071 119.915 119.950 0.059 0.000 2.452 2 F HA 0.742 5.269 4.527 0.001 0.000 0.353 2 F C 0.711 176.557 175.800 0.077 0.000 1.089 2 F CA -0.384 57.674 58.000 0.098 0.000 1.080 2 F CB 0.217 39.272 39.000 0.090 0.000 1.399 2 F HN 0.611 nan 8.300 nan 0.000 0.492 3 D N -1.306 119.238 120.400 0.239 0.000 2.845 3 D HA 0.147 4.788 4.640 0.001 0.000 0.272 3 D C -0.410 175.872 176.300 -0.031 0.000 1.275 3 D CA 0.907 54.914 54.000 0.012 0.000 1.029 3 D CB 0.301 41.127 40.800 0.044 0.000 1.131 3 D HN 0.641 nan 8.370 nan 0.000 0.423 4 Q N -0.301 119.617 119.800 0.197 0.000 2.433 4 Q HA 0.534 4.875 4.340 0.001 0.000 0.279 4 Q C -1.300 175.001 176.000 0.502 0.000 1.105 4 Q CA -1.024 54.924 55.803 0.242 0.000 0.815 4 Q CB 3.026 31.772 28.738 0.013 0.000 1.403 4 Q HN 0.182 nan 8.270 nan 0.000 0.435 5 L N 0.567 122.105 121.223 0.526 0.000 2.362 5 L HA 0.880 5.220 4.340 0.001 0.000 0.275 5 L C -1.814 175.259 176.870 0.339 0.000 0.998 5 L CA -0.270 54.824 54.840 0.424 0.000 0.820 5 L CB 1.823 44.173 42.059 0.485 0.000 1.270 5 L HN 0.745 nan 8.230 nan 0.000 0.415 6 A N 4.286 127.285 122.820 0.298 0.000 2.486 6 A HA 0.830 5.150 4.320 0.001 0.000 0.300 6 A C -1.736 175.961 177.584 0.188 0.000 1.048 6 A CA -0.554 51.634 52.037 0.251 0.000 0.696 6 A CB 1.930 21.162 19.000 0.386 0.000 1.278 6 A HN 0.567 nan 8.150 nan 0.000 0.405 7 V N 2.521 122.471 119.914 0.061 0.000 2.444 7 V HA 0.761 4.881 4.120 0.001 0.000 0.294 7 V C -0.843 175.208 176.094 -0.072 0.000 1.022 7 V CA -0.343 61.775 62.300 -0.304 0.000 0.850 7 V CB 0.435 31.873 31.823 -0.641 0.000 0.992 7 V HN 0.993 nan 8.190 nan 0.000 0.426 8 F N 1.298 121.129 119.950 -0.198 0.000 2.668 8 F HA 0.835 5.362 4.527 0.000 0.000 0.309 8 F C 0.012 175.819 175.800 0.011 0.000 1.117 8 F CA -0.868 57.091 58.000 -0.068 0.000 0.951 8 F CB 1.319 40.301 39.000 -0.031 0.000 1.323 8 F HN 0.471 nan 8.300 nan 0.000 0.451 9 T N -1.546 113.132 114.554 0.207 0.000 2.849 9 T HA 0.405 4.756 4.350 0.001 0.000 0.284 9 T C -2.183 172.699 174.700 0.302 0.000 1.004 9 T CA -1.780 60.420 62.100 0.167 0.000 1.021 9 T CB 1.284 70.228 68.868 0.126 0.000 1.013 9 T HN 0.481 nan 8.240 nan 0.000 0.527 10 P HA -0.057 nan 4.420 nan 0.000 0.221 10 P C 1.121 178.527 177.300 0.176 0.000 1.145 10 P CA 0.878 64.156 63.100 0.297 0.000 0.795 10 P CB -0.023 31.816 31.700 0.232 0.000 0.775 11 Q N -1.612 118.275 119.800 0.145 0.000 2.482 11 Q HA 0.244 4.584 4.340 0.001 0.000 0.209 11 Q C 1.455 177.499 176.000 0.073 0.000 0.961 11 Q CA 0.916 56.775 55.803 0.093 0.000 0.945 11 Q CB -0.745 28.044 28.738 0.085 0.000 1.012 11 Q HN 0.216 nan 8.270 nan 0.000 0.515 12 G N 0.053 108.921 108.800 0.114 0.000 2.141 12 G HA2 -0.302 3.659 3.960 0.001 0.000 0.242 12 G HA3 -0.302 3.659 3.960 0.001 0.000 0.242 12 G C -0.353 174.573 174.900 0.044 0.000 0.982 12 G CA -0.172 44.951 45.100 0.039 0.000 0.662 12 G HN 0.364 nan 8.290 nan 0.000 0.527 13 Q N 0.039 119.898 119.800 0.099 0.000 2.288 13 Q HA 0.549 4.890 4.340 0.001 0.000 0.258 13 Q C 0.118 176.184 176.000 0.110 0.000 0.957 13 Q CA -0.526 55.325 55.803 0.081 0.000 0.919 13 Q CB 2.397 31.189 28.738 0.089 0.000 1.185 13 Q HN 0.156 nan 8.270 nan 0.000 0.408 14 V N 3.150 123.102 119.914 0.062 0.000 2.406 14 V HA 0.138 4.258 4.120 0.001 0.000 0.272 14 V C 1.097 177.225 176.094 0.057 0.000 1.043 14 V CA 0.185 62.522 62.300 0.061 0.000 0.915 14 V CB 0.501 32.302 31.823 -0.037 0.000 0.988 14 V HN 0.874 nan 8.190 nan 0.000 0.466 15 L N 5.011 126.282 121.223 0.080 0.000 2.202 15 L HA 0.409 4.749 4.340 0.001 0.000 0.205 15 L C 0.573 177.564 176.870 0.202 0.000 1.083 15 L CA 1.377 56.291 54.840 0.122 0.000 0.790 15 L CB -0.758 nan 42.059 nan 0.000 0.942 15 L HN 0.749 nan 8.230 nan 0.000 0.452 16 Y N 0.022 120.318 120.300 -0.006 0.000 2.480 16 Y HA 0.546 5.096 4.550 0.000 0.000 0.329 16 Y C -1.220 174.627 175.900 -0.089 0.000 1.127 16 Y CA -1.518 56.587 58.100 0.007 0.000 1.037 16 Y CB 1.304 39.856 38.460 0.153 0.000 1.320 16 Y HN 0.572 nan 8.280 nan 0.000 0.446 17 Q N 4.534 123.761 119.800 -0.955 0.000 2.379 17 Q HA 0.556 4.896 4.340 0.001 0.000 0.278 17 Q C -2.349 173.117 176.000 -0.890 0.000 1.068 17 Q CA -1.153 54.053 55.803 -0.995 0.000 0.816 17 Q CB 3.427 31.232 28.738 -1.554 0.000 1.387 17 Q HN 0.643 nan 8.270 nan 0.000 0.413 18 Y N 1.666 121.675 120.300 -0.484 0.000 2.401 18 Y HA 0.405 4.956 4.550 0.001 0.000 0.330 18 Y C -1.805 174.217 175.900 0.203 0.000 1.071 18 Y CA -1.251 56.757 58.100 -0.154 0.000 1.049 18 Y CB 2.035 40.408 38.460 -0.146 0.000 1.239 18 Y HN 0.901 nan 8.280 nan 0.000 0.437 19 N N 4.793 123.368 118.700 -0.208 0.000 2.424 19 N HA 0.197 4.938 4.740 0.001 0.000 0.271 19 N C 0.212 175.297 175.510 -0.707 0.000 0.985 19 N CA -0.193 52.667 53.050 -0.316 0.000 0.921 19 N CB 1.532 39.952 38.487 -0.112 0.000 1.149 19 N HN 0.876 nan 8.380 nan 0.000 0.492 20 C N 1.947 120.830 119.300 -0.695 0.000 2.422 20 C HA -0.026 4.434 4.460 0.001 0.000 0.279 20 C C 2.223 177.003 174.990 -0.350 0.000 1.305 20 C CA 0.365 58.986 59.018 -0.662 0.000 1.757 20 C CB -0.877 26.472 27.740 -0.651 0.000 1.962 20 C HN 0.626 nan 8.230 nan 0.000 0.499 21 L N 0.512 121.580 121.223 -0.258 0.000 2.688 21 L HA 0.345 4.685 4.340 0.001 0.000 0.234 21 L C 1.913 178.721 176.870 -0.102 0.000 1.192 21 L CA 0.901 55.653 54.840 -0.147 0.000 0.984 21 L CB -1.647 40.337 42.059 -0.124 0.000 1.232 21 L HN 0.698 nan 8.230 nan 0.000 0.465 22 G N -0.607 108.128 108.800 -0.108 0.000 2.205 22 G HA2 -0.335 3.625 3.960 0.001 0.000 0.269 22 G HA3 -0.335 3.625 3.960 0.001 0.000 0.269 22 G C 0.576 175.456 174.900 -0.033 0.000 0.977 22 G CA 0.759 45.837 45.100 -0.036 0.000 0.652 22 G HN 0.507 nan 8.290 nan 0.000 0.539 23 K N 0.290 120.650 120.400 -0.068 0.000 2.276 23 K HA 0.384 4.705 4.320 0.001 0.000 0.259 23 K C 0.923 177.504 176.600 -0.032 0.000 1.001 23 K CA -0.424 55.827 56.287 -0.059 0.000 0.927 23 K CB 0.918 33.361 32.500 -0.095 0.000 0.969 23 K HN 0.427 nan 8.250 nan 0.000 0.490 24 K N 1.376 121.763 120.400 -0.021 0.000 2.511 24 K HA -0.030 4.291 4.320 0.001 0.000 0.280 24 K C -0.170 176.436 176.600 0.010 0.000 1.008 24 K CA 0.220 56.513 56.287 0.010 0.000 1.050 24 K CB -0.061 32.435 32.500 -0.006 0.000 0.889 24 K HN 0.512 nan 8.250 nan 0.000 0.484 25 F N 2.656 122.559 119.950 -0.078 0.000 2.529 25 F HA -0.042 4.485 4.527 0.001 0.000 0.365 25 F C 0.719 176.463 175.800 -0.094 0.000 1.102 25 F CA 0.661 58.605 58.000 -0.094 0.000 1.271 25 F CB 0.713 39.658 39.000 -0.090 0.000 1.120 25 F HN 0.374 nan 8.300 nan 0.000 0.579 26 S N 5.662 120.895 115.700 -0.779 0.000 2.434 26 S HA 0.184 4.655 4.470 0.001 0.000 0.318 26 S C 0.849 175.167 174.600 -0.470 0.000 1.062 26 S CA -0.718 57.185 58.200 -0.495 0.000 1.116 26 S CB 0.127 63.046 63.200 -0.468 0.000 0.977 26 S HN 0.753 nan 8.310 nan 0.000 0.480 27 E N 4.261 124.394 120.200 -0.112 0.000 2.150 27 E HA -0.100 4.251 4.350 0.001 0.000 0.193 27 E C 1.615 178.156 176.600 -0.099 0.000 0.985 27 E CA 0.906 57.297 56.400 -0.015 0.000 0.814 27 E CB -0.100 29.614 29.700 0.024 0.000 0.752 27 E HN 0.767 nan 8.360 nan 0.000 0.466 28 I N 1.439 121.937 120.570 -0.121 0.000 2.208 28 I HA -0.332 3.839 4.170 0.001 0.000 0.245 28 I C 2.884 178.930 176.117 -0.118 0.000 1.097 28 I CA 1.357 62.594 61.300 -0.105 0.000 1.363 28 I CB -0.252 37.689 38.000 -0.099 0.000 1.051 28 I HN 0.134 nan 8.210 nan 0.000 0.413 29 Q N 0.850 120.516 119.800 -0.224 0.000 2.046 29 Q HA -0.210 4.131 4.340 0.001 0.000 0.200 29 Q C 2.347 178.283 176.000 -0.107 0.000 0.975 29 Q CA 1.534 57.145 55.803 -0.319 0.000 0.836 29 Q CB 0.158 28.526 28.738 -0.616 0.000 0.896 29 Q HN 0.401 nan 8.270 nan 0.000 0.428 30 I N 1.719 122.235 120.570 -0.090 0.000 2.286 30 I HA -0.234 3.937 4.170 0.001 0.000 0.248 30 I C 1.770 177.908 176.117 0.035 0.000 1.115 30 I CA 1.067 62.398 61.300 0.050 0.000 1.392 30 I CB -1.501 36.502 38.000 0.005 0.000 1.065 30 I HN 0.288 nan 8.210 nan 0.000 0.418 31 N N 0.906 119.573 118.700 -0.053 0.000 2.188 31 N HA -0.109 4.631 4.740 0.001 0.000 0.184 31 N C 2.015 177.505 175.510 -0.034 0.000 1.018 31 N CA 1.211 54.207 53.050 -0.089 0.000 0.858 31 N CB -0.346 38.085 38.487 -0.092 0.000 0.989 31 N HN 0.235 nan 8.380 nan 0.000 0.426 32 S N 0.728 116.467 115.700 0.064 0.000 2.382 32 S HA -0.090 4.380 4.470 0.001 0.000 0.228 32 S C 1.625 176.307 174.600 0.136 0.000 1.027 32 S CA 0.560 58.831 58.200 0.117 0.000 0.991 32 S CB -0.352 62.993 63.200 0.243 0.000 0.823 32 S HN 0.430 nan 8.310 nan 0.000 0.469 33 F N 2.550 122.573 119.950 0.122 0.000 2.075 33 F HA -0.080 4.447 4.527 0.001 0.000 0.297 33 F C 1.775 177.530 175.800 -0.075 0.000 1.113 33 F CA 1.164 59.182 58.000 0.030 0.000 1.218 33 F CB -0.659 38.414 39.000 0.122 0.000 0.984 33 F HN 0.104 nan 8.300 nan 0.000 0.472 34 I N -0.148 120.071 120.570 -0.586 0.000 2.179 34 I HA -0.306 3.865 4.170 0.001 0.000 0.242 34 I C 2.519 178.374 176.117 -0.437 0.000 1.088 34 I CA 1.582 62.447 61.300 -0.724 0.000 1.357 34 I CB -0.856 36.846 38.000 -0.496 0.000 1.051 34 I HN 0.116 nan 8.210 nan 0.000 0.409 35 S N -0.156 115.390 115.700 -0.257 0.000 2.382 35 S HA -0.259 4.211 4.470 0.001 0.000 0.228 35 S C 1.966 176.477 174.600 -0.149 0.000 1.027 35 S CA 1.263 59.362 58.200 -0.169 0.000 0.991 35 S CB -0.296 62.839 63.200 -0.108 0.000 0.823 35 S HN 0.458 nan 8.310 nan 0.000 0.469 36 Q N 0.416 120.128 119.800 -0.148 0.000 2.084 36 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 36 Q C 2.184 178.106 176.000 -0.130 0.000 0.978 36 Q CA 1.259 56.996 55.803 -0.111 0.000 0.844 36 Q CB -0.219 28.476 28.738 -0.073 0.000 0.898 36 Q HN 0.460 nan 8.270 nan 0.000 0.426 37 L N 0.362 121.435 121.223 -0.250 0.000 2.083 37 L HA -0.130 4.210 4.340 0.001 0.000 0.209 37 L C 1.924 178.712 176.870 -0.137 0.000 1.083 37 L CA 1.531 56.237 54.840 -0.225 0.000 0.752 37 L CB -0.262 41.508 42.059 -0.482 0.000 0.899 37 L HN 0.302 nan 8.230 nan 0.000 0.433 38 I N -0.989 119.486 120.570 -0.159 0.000 2.252 38 I HA -0.273 3.897 4.170 0.001 0.000 0.245 38 I C 2.143 178.226 176.117 -0.057 0.000 1.102 38 I CA 1.687 62.929 61.300 -0.096 0.000 1.385 38 I CB -0.628 37.309 38.000 -0.106 0.000 1.064 38 I HN 0.247 nan 8.210 nan 0.000 0.414 39 T N -0.329 114.188 114.554 -0.060 0.000 2.904 39 T HA -0.018 4.332 4.350 0.001 0.000 0.267 39 T C 0.783 175.471 174.700 -0.021 0.000 1.059 39 T CA 0.979 63.056 62.100 -0.038 0.000 1.137 39 T CB -0.002 68.840 68.868 -0.043 0.000 0.879 39 T HN 0.155 nan 8.240 nan 0.000 0.467 40 S N 1.980 117.669 115.700 -0.017 0.000 2.389 40 S HA 0.398 4.868 4.470 0.001 0.000 0.201 40 S C -2.727 171.892 174.600 0.031 0.000 1.422 40 S CA -1.138 57.066 58.200 0.007 0.000 1.216 40 S CB 1.475 64.679 63.200 0.007 0.000 1.130 40 S HN 0.147 nan 8.310 nan 0.000 0.465 41 P HA 0.153 nan 4.420 nan 0.000 0.270 41 P C 0.196 177.550 177.300 0.090 0.000 1.223 41 P CA -0.533 62.608 63.100 0.068 0.000 0.785 41 P CB 0.381 32.114 31.700 0.055 0.000 0.923 42 V N -0.608 119.383 119.914 0.129 0.000 3.051 42 V HA 0.605 4.725 4.120 0.001 0.000 0.306 42 V C 0.269 176.415 176.094 0.085 0.000 1.083 42 V CA 0.053 62.431 62.300 0.130 0.000 1.104 42 V CB 0.481 32.407 31.823 0.172 0.000 1.027 42 V HN 0.797 nan 8.190 nan 0.000 0.483 43 T N 0.382 114.980 114.554 0.073 0.000 2.742 43 T HA 0.446 4.796 4.350 0.001 0.000 0.282 43 T C 0.896 175.624 174.700 0.048 0.000 1.025 43 T CA -0.506 61.625 62.100 0.052 0.000 1.020 43 T CB 1.532 70.426 68.868 0.043 0.000 1.317 43 T HN 0.700 nan 8.240 nan 0.000 0.538 44 R N 0.654 121.175 120.500 0.036 0.000 2.117 44 R HA -0.143 4.198 4.340 0.001 0.000 0.243 44 R C 2.628 178.949 176.300 0.035 0.000 1.143 44 R CA 2.342 58.460 56.100 0.030 0.000 0.968 44 R CB -1.220 29.094 30.300 0.023 0.000 0.863 44 R HN 0.842 nan 8.270 nan 0.000 0.444 45 K N 0.961 121.384 120.400 0.038 0.000 2.103 45 K HA -0.176 4.144 4.320 0.001 0.000 0.207 45 K C 1.869 178.500 176.600 0.053 0.000 1.048 45 K CA 2.040 58.352 56.287 0.041 0.000 0.930 45 K CB -0.498 32.026 32.500 0.038 0.000 0.716 45 K HN 0.361 nan 8.250 nan 0.000 0.444 46 E N 0.465 120.704 120.200 0.066 0.000 2.481 46 E HA 0.078 4.429 4.350 0.001 0.000 0.195 46 E C 0.849 177.495 176.600 0.076 0.000 1.047 46 E CA 0.271 56.722 56.400 0.086 0.000 0.867 46 E CB 0.164 29.936 29.700 0.120 0.000 0.858 46 E HN 0.464 nan 8.360 nan 0.000 0.513 47 S N 0.382 116.115 115.700 0.055 0.000 2.549 47 S HA 0.183 4.654 4.470 0.001 0.000 0.283 47 S C -0.238 174.391 174.600 0.049 0.000 1.320 47 S CA -0.473 57.752 58.200 0.041 0.000 1.058 47 S CB 0.369 63.584 63.200 0.024 0.000 0.882 47 S HN -0.052 nan 8.310 nan 0.000 0.498 48 V N 4.101 124.048 119.914 0.055 0.000 2.462 48 V HA 0.728 4.848 4.120 0.001 0.000 0.288 48 V C -0.193 175.893 176.094 -0.014 0.000 1.020 48 V CA -0.480 61.854 62.300 0.056 0.000 0.857 48 V CB 0.904 32.805 31.823 0.131 0.000 1.013 48 V HN 1.045 nan 8.190 nan 0.000 0.431 49 A N 4.815 127.606 122.820 -0.048 0.000 2.411 49 A HA 0.926 5.246 4.320 0.001 0.000 0.285 49 A C -0.526 177.007 177.584 -0.085 0.000 1.129 49 A CA -0.486 51.481 52.037 -0.116 0.000 0.736 49 A CB 1.176 20.115 19.000 -0.101 0.000 1.186 49 A HN 0.972 nan 8.150 nan 0.000 0.445 50 N N 0.661 119.301 118.700 -0.099 0.000 3.316 50 N HA 0.640 5.381 4.740 0.001 0.000 0.300 50 N C 0.849 176.315 175.510 -0.074 0.000 1.567 50 N CA -0.028 52.984 53.050 -0.064 0.000 0.821 50 N CB 0.518 38.988 38.487 -0.028 0.000 1.748 50 N HN 0.494 nan 8.380 nan 0.000 0.603 51 A N -0.242 122.548 122.820 -0.049 0.000 1.902 51 A HA -0.149 4.172 4.320 0.001 0.000 0.217 51 A C 1.418 178.980 177.584 -0.036 0.000 1.181 51 A CA 1.516 53.525 52.037 -0.047 0.000 0.623 51 A CB -1.063 17.918 19.000 -0.031 0.000 0.818 51 A HN 0.670 nan 8.150 nan 0.000 0.443 52 N N -0.076 118.615 118.700 -0.015 0.000 2.453 52 N HA -0.096 4.644 4.740 0.001 0.000 0.183 52 N C 1.516 177.052 175.510 0.044 0.000 1.041 52 N CA 1.679 54.738 53.050 0.015 0.000 0.900 52 N CB -0.435 38.071 38.487 0.031 0.000 0.961 52 N HN 0.724 nan 8.380 nan 0.000 0.443 53 T N -2.747 111.792 114.554 -0.026 0.000 3.107 53 T HA 0.071 4.421 4.350 0.001 0.000 0.249 53 T C 0.029 174.701 174.700 -0.047 0.000 1.096 53 T CA -0.188 61.852 62.100 -0.099 0.000 1.012 53 T CB 0.177 68.680 68.868 -0.607 0.000 0.977 53 T HN -0.129 nan 8.240 nan 0.000 0.527 54 D N 0.931 121.298 120.400 -0.054 0.000 2.911 54 D HA -0.157 4.484 4.640 0.001 0.000 0.227 54 D C 1.248 177.337 176.300 -0.352 0.000 1.164 54 D CA 1.674 55.605 54.000 -0.115 0.000 0.782 54 D CB -1.659 39.153 40.800 0.019 0.000 1.094 54 D HN 0.910 nan 8.370 nan 0.000 0.425 55 G N -1.778 106.842 108.800 -0.300 0.000 2.179 55 G HA2 -0.355 3.606 3.960 0.001 0.000 0.260 55 G HA3 -0.355 3.606 3.960 0.001 0.000 0.260 55 G C 0.338 175.003 174.900 -0.392 0.000 0.977 55 G CA 0.186 45.088 45.100 -0.330 0.000 0.641 55 G HN 0.395 nan 8.290 nan 0.000 0.533 56 F N 1.731 121.476 119.950 -0.342 0.000 2.459 56 F HA 0.438 4.966 4.527 0.001 0.000 0.346 56 F C 0.702 176.199 175.800 -0.505 0.000 1.128 56 F CA -0.552 57.213 58.000 -0.390 0.000 1.268 56 F CB 0.591 39.253 39.000 -0.562 0.000 1.161 56 F HN -0.081 nan 8.300 nan 0.000 0.583 57 D N 2.781 123.190 120.400 0.016 0.000 2.280 57 D HA 0.255 4.895 4.640 0.001 0.000 0.243 57 D C -0.472 175.907 176.300 0.131 0.000 1.129 57 D CA 0.064 54.042 54.000 -0.037 0.000 0.848 57 D CB 0.635 41.452 40.800 0.029 0.000 1.107 57 D HN 0.022 nan 8.370 nan 0.000 0.471 58 F N 0.987 120.969 119.950 0.053 0.000 2.572 58 F HA 0.461 4.988 4.527 0.001 0.000 0.342 58 F C 0.646 176.361 175.800 -0.141 0.000 1.064 58 F CA -1.293 56.680 58.000 -0.046 0.000 1.008 58 F CB 0.740 39.735 39.000 -0.009 0.000 1.303 58 F HN 0.067 nan 8.300 nan 0.000 0.492 59 N N -0.029 118.618 118.700 -0.088 0.000 2.229 59 N HA 0.660 5.400 4.740 0.001 0.000 0.298 59 N C -2.103 173.451 175.510 0.074 0.000 1.114 59 N CA -0.600 52.395 53.050 -0.092 0.000 0.776 59 N CB 2.621 40.948 38.487 -0.265 0.000 1.501 59 N HN 0.456 nan 8.380 nan 0.000 0.474 60 L N 2.067 123.391 121.223 0.168 0.000 2.406 60 L HA 0.652 4.992 4.340 0.001 0.000 0.272 60 L C -2.077 174.902 176.870 0.181 0.000 0.980 60 L CA -0.474 54.487 54.840 0.201 0.000 0.831 60 L CB 1.112 43.281 42.059 0.184 0.000 1.253 60 L HN 0.398 nan 8.230 nan 0.000 0.406 61 L N 3.629 124.955 121.223 0.171 0.000 2.354 61 L HA 0.720 5.061 4.340 0.001 0.000 0.269 61 L C 0.033 176.879 176.870 -0.041 0.000 1.005 61 L CA -0.187 54.718 54.840 0.108 0.000 0.819 61 L CB 2.416 44.601 42.059 0.209 0.000 1.311 61 L HN 0.554 nan 8.230 nan 0.000 0.423 62 T N 3.613 118.116 114.554 -0.085 0.000 2.758 62 T HA 0.601 4.951 4.350 0.001 0.000 0.285 62 T C -0.362 174.188 174.700 -0.249 0.000 0.981 62 T CA -0.244 61.739 62.100 -0.195 0.000 0.965 62 T CB 0.633 69.424 68.868 -0.129 0.000 0.927 62 T HN 0.159 nan 8.240 nan 0.000 0.448 63 I N 4.131 124.415 120.570 -0.477 0.000 2.328 63 I HA 0.356 4.526 4.170 0.001 0.000 0.287 63 I C 0.519 176.420 176.117 -0.360 0.000 1.012 63 I CA -0.791 60.207 61.300 -0.503 0.000 1.195 63 I CB 0.358 37.739 38.000 -1.032 0.000 1.350 63 I HN 0.579 nan 8.210 nan 0.000 0.464 74 N N 0.807 119.321 118.700 -0.310 0.000 2.384 74 N HA 0.758 5.499 4.740 0.001 0.000 0.301 74 N C -1.539 173.813 175.510 -0.263 0.000 1.133 74 N CA -0.469 52.253 53.050 -0.547 0.000 0.853 74 N CB 2.174 39.968 38.487 -1.154 0.000 1.241 74 N HN 0.983 nan 8.380 nan 0.000 0.502 75 A N 1.886 124.613 122.820 -0.154 0.000 2.375 75 A HA 0.427 4.747 4.320 0.001 0.000 0.291 75 A C -1.075 176.541 177.584 0.054 0.000 1.160 75 A CA -0.573 51.418 52.037 -0.077 0.000 0.747 75 A CB 0.542 19.303 19.000 -0.398 0.000 1.170 75 A HN 0.544 nan 8.150 nan 0.000 0.458 76 L N 4.309 125.648 121.223 0.193 0.000 2.264 76 L HA 0.865 5.205 4.340 0.001 0.000 0.289 76 L C -0.849 176.082 176.870 0.102 0.000 1.044 76 L CA -0.268 54.676 54.840 0.174 0.000 0.807 76 L CB 0.400 42.553 42.059 0.157 0.000 1.192 76 L HN 0.651 nan 8.230 nan 0.000 0.425 77 F N 4.281 124.203 119.950 -0.047 0.000 2.599 77 F HA 0.595 5.122 4.527 0.001 0.000 0.311 77 F C -1.838 174.018 175.800 0.094 0.000 1.076 77 F CA -1.197 56.802 58.000 -0.001 0.000 0.937 77 F CB 1.052 40.145 39.000 0.157 0.000 1.282 77 F HN 0.470 nan 8.300 nan 0.000 0.460 78 Y N 3.511 123.801 120.300 -0.015 0.000 2.393 78 Y HA 0.705 5.255 4.550 0.001 0.000 0.341 78 Y C -1.713 174.254 175.900 0.112 0.000 0.988 78 Y CA -1.591 56.502 58.100 -0.013 0.000 1.078 78 Y CB 1.877 40.275 38.460 -0.103 0.000 1.203 78 Y HN 0.872 nan 8.280 nan 0.000 0.453 79 L N 7.588 128.492 121.223 -0.533 0.000 2.283 79 L HA 0.393 4.733 4.340 0.001 0.000 0.281 79 L C -0.471 175.884 176.870 -0.859 0.000 1.033 79 L CA -0.199 54.300 54.840 -0.569 0.000 0.848 79 L CB 0.151 41.978 42.059 -0.386 0.000 1.226 79 L HN 0.776 nan 8.230 nan 0.000 0.429 80 N N 3.355 121.695 118.700 -0.599 0.000 2.492 80 N HA 0.024 4.764 4.740 0.001 0.000 0.260 80 N C 0.451 175.849 175.510 -0.186 0.000 1.215 80 N CA 0.189 53.069 53.050 -0.284 0.000 0.923 80 N CB 1.005 39.568 38.487 0.126 0.000 1.092 80 N HN 0.674 nan 8.380 nan 0.000 0.448 81 K N 1.090 121.438 120.400 -0.088 0.000 2.244 81 K HA 0.101 4.421 4.320 0.001 0.000 0.200 81 K C -0.153 176.445 176.600 -0.004 0.000 1.052 81 K CA 0.643 56.897 56.287 -0.056 0.000 0.980 81 K CB 0.382 32.861 32.500 -0.033 0.000 0.838 81 K HN 0.505 nan 8.250 nan 0.000 0.481 82 Q N 1.010 120.834 119.800 0.040 0.000 2.533 82 Q HA 0.290 4.630 4.340 0.001 0.000 0.251 82 Q C -2.610 173.451 176.000 0.101 0.000 0.966 82 Q CA -1.763 54.076 55.803 0.059 0.000 0.714 82 Q CB 1.882 30.655 28.738 0.059 0.000 1.284 82 Q HN 0.116 nan 8.270 nan 0.000 0.478 83 P HA 0.224 nan 4.420 nan 0.000 0.279 83 P C -0.524 176.798 177.300 0.037 0.000 1.276 83 P CA -0.517 62.623 63.100 0.066 0.000 0.801 83 P CB 1.271 33.017 31.700 0.076 0.000 1.127 84 E N 0.065 120.267 120.200 0.003 0.000 2.220 84 E HA 0.287 4.638 4.350 0.001 0.000 0.272 84 E C -0.623 175.930 176.600 -0.078 0.000 1.099 84 E CA 0.232 56.598 56.400 -0.058 0.000 0.907 84 E CB -0.239 29.440 29.700 -0.036 0.000 1.022 84 E HN 0.276 nan 8.360 nan 0.000 0.428 85 L N 3.643 124.765 121.223 -0.168 0.000 2.482 85 L HA 0.377 4.717 4.340 0.001 0.000 0.263 85 L C -1.195 175.451 176.870 -0.373 0.000 0.957 85 L CA -0.955 53.744 54.840 -0.235 0.000 0.836 85 L CB 1.347 43.281 42.059 -0.209 0.000 1.324 85 L HN 0.485 nan 8.230 nan 0.000 0.406 86 Y N 2.036 122.017 120.300 -0.531 0.000 2.320 86 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 86 Y C -0.553 174.992 175.900 -0.593 0.000 1.055 86 Y CA -0.032 57.738 58.100 -0.550 0.000 1.143 86 Y CB 1.204 38.925 38.460 -1.231 0.000 1.193 86 Y HN 0.234 nan 8.280 nan 0.000 0.477 87 F N 2.978 122.883 119.950 -0.074 0.000 2.460 87 F HA 0.544 5.071 4.527 0.001 0.000 0.341 87 F C -0.531 175.304 175.800 0.058 0.000 1.130 87 F CA -1.031 56.932 58.000 -0.063 0.000 0.962 87 F CB 1.496 40.411 39.000 -0.142 0.000 1.171 87 F HN 0.153 nan 8.300 nan 0.000 0.436 88 V N 5.096 125.147 119.914 0.229 0.000 2.588 88 V HA 0.743 4.864 4.120 0.001 0.000 0.304 88 V C -1.467 174.699 176.094 0.119 0.000 1.042 88 V CA -0.657 61.742 62.300 0.166 0.000 0.877 88 V CB 2.202 34.105 31.823 0.133 0.000 0.996 88 V HN 0.445 nan 8.190 nan 0.000 0.425 89 V N 5.998 125.941 119.914 0.048 0.000 2.384 89 V HA 0.578 4.698 4.120 0.001 0.000 0.287 89 V C 0.316 176.541 176.094 0.218 0.000 1.020 89 V CA -0.143 62.189 62.300 0.054 0.000 0.850 89 V CB 2.106 33.820 31.823 -0.181 0.000 0.987 89 V HN 1.046 nan 8.190 nan 0.000 0.436 90 T N 2.577 117.309 114.554 0.298 0.000 2.929 90 T HA 0.895 5.245 4.350 0.001 0.000 0.284 90 T C -0.686 174.326 174.700 0.520 0.000 1.014 90 T CA -0.454 61.849 62.100 0.339 0.000 1.051 90 T CB 1.735 70.683 68.868 0.132 0.000 1.028 90 T HN 0.702 nan 8.240 nan 0.000 0.485 91 F N -0.988 119.080 119.950 0.197 0.000 2.877 91 F HA 0.872 5.399 4.527 0.001 0.000 0.319 91 F C -0.128 175.770 175.800 0.162 0.000 1.174 91 F CA -1.367 56.734 58.000 0.169 0.000 0.903 91 F CB 0.520 39.624 39.000 0.174 0.000 1.357 91 F HN 0.843 nan 8.300 nan 0.000 0.472 92 A N -0.125 122.836 122.820 0.234 0.000 3.054 92 A HA 0.629 4.949 4.320 0.001 0.000 0.207 92 A C -0.484 177.123 177.584 0.038 0.000 1.942 92 A CA -0.340 51.757 52.037 0.099 0.000 0.878 92 A CB -0.517 18.556 19.000 0.121 0.000 1.860 92 A HN 0.772 nan 8.150 nan 0.000 0.706 93 E N 1.070 121.312 120.200 0.069 0.000 2.392 93 E HA 0.277 4.627 4.350 0.001 0.000 0.264 93 E C -0.489 176.192 176.600 0.135 0.000 1.024 93 E CA 0.139 56.569 56.400 0.050 0.000 0.903 93 E CB 0.140 29.871 29.700 0.051 0.000 0.963 93 E HN 0.430 nan 8.360 nan 0.000 0.432 94 Q N 1.374 121.251 119.800 0.128 0.000 2.337 94 Q HA 0.205 4.545 4.340 0.001 0.000 0.270 94 Q C -0.058 176.037 176.000 0.158 0.000 1.002 94 Q CA 0.286 56.226 55.803 0.228 0.000 0.888 94 Q CB 0.628 29.475 28.738 0.182 0.000 1.222 94 Q HN 0.721 nan 8.270 nan 0.000 0.400 95 T N -1.874 112.778 114.554 0.164 0.000 2.838 95 T HA 0.399 4.749 4.350 0.001 0.000 0.292 95 T C 0.909 175.662 174.700 0.088 0.000 1.113 95 T CA -0.932 61.230 62.100 0.103 0.000 1.008 95 T CB 0.502 69.421 68.868 0.086 0.000 1.259 95 T HN 0.485 nan 8.240 nan 0.000 0.520 96 L N 0.188 121.448 121.223 0.062 0.000 2.012 96 L HA -0.088 4.252 4.340 0.001 0.000 0.210 96 L C 2.780 179.671 176.870 0.036 0.000 1.073 96 L CA 1.697 56.566 54.840 0.047 0.000 0.748 96 L CB -0.599 41.482 42.059 0.036 0.000 0.891 96 L HN 0.736 nan 8.230 nan 0.000 0.431 97 E N -0.328 119.893 120.200 0.035 0.000 2.072 97 E HA -0.211 4.139 4.350 0.001 0.000 0.191 97 E C 1.958 178.562 176.600 0.007 0.000 0.985 97 E CA 0.944 57.358 56.400 0.023 0.000 0.801 97 E CB -0.199 29.519 29.700 0.029 0.000 0.750 97 E HN 0.152 nan 8.360 nan 0.000 0.452 98 L N 0.890 122.122 121.223 0.016 0.000 2.131 98 L HA -0.020 4.320 4.340 0.001 0.000 0.206 98 L C 1.433 178.187 176.870 -0.193 0.000 1.087 98 L CA 1.400 56.213 54.840 -0.044 0.000 0.767 98 L CB -0.533 41.569 42.059 0.071 0.000 0.917 98 L HN 0.080 nan 8.230 nan 0.000 0.441 99 N N -0.558 118.098 118.700 -0.073 0.000 2.223 99 N HA -0.235 4.505 4.740 0.001 0.000 0.185 99 N C 1.724 177.188 175.510 -0.077 0.000 1.016 99 N CA 1.118 54.119 53.050 -0.082 0.000 0.863 99 N CB -0.086 38.439 38.487 0.063 0.000 0.983 99 N HN 0.564 nan 8.380 nan 0.000 0.429 100 Q N 0.903 120.677 119.800 -0.042 0.000 2.020 100 Q HA -0.095 4.246 4.340 0.001 0.000 0.198 100 Q C 1.894 177.869 176.000 -0.043 0.000 0.974 100 Q CA 1.146 56.935 55.803 -0.023 0.000 0.829 100 Q CB -0.054 28.682 28.738 -0.003 0.000 0.894 100 Q HN 0.330 nan 8.270 nan 0.000 0.433 101 E N -0.396 119.769 120.200 -0.058 0.000 2.070 101 E HA -0.224 4.127 4.350 0.001 0.000 0.197 101 E C 1.963 178.505 176.600 -0.097 0.000 1.004 101 E CA 2.119 58.492 56.400 -0.044 0.000 0.805 101 E CB -0.058 29.635 29.700 -0.013 0.000 0.744 101 E HN 0.653 nan 8.360 nan 0.000 0.451 102 T N -1.584 112.833 114.554 -0.227 0.000 2.777 102 T HA -0.158 4.192 4.350 0.001 0.000 0.266 102 T C 1.903 176.484 174.700 -0.198 0.000 1.040 102 T CA 1.280 63.184 62.100 -0.327 0.000 1.141 102 T CB -0.297 68.141 68.868 -0.717 0.000 0.868 102 T HN 0.182 nan 8.240 nan 0.000 0.444 103 Q N 0.870 120.614 119.800 -0.092 0.000 2.079 103 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 103 Q C 2.715 178.775 176.000 0.101 0.000 0.974 103 Q CA 1.537 57.385 55.803 0.075 0.000 0.840 103 Q CB -0.224 28.589 28.738 0.124 0.000 0.898 103 Q HN 0.671 nan 8.270 nan 0.000 0.430 104 Q N -0.544 119.276 119.800 0.033 0.000 2.167 104 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 104 Q C 1.983 177.989 176.000 0.011 0.000 0.970 104 Q CA 1.446 57.272 55.803 0.037 0.000 0.855 104 Q CB 0.108 28.858 28.738 0.020 0.000 0.911 104 Q HN 0.348 nan 8.270 nan 0.000 0.438 105 T N 1.458 115.985 114.554 -0.044 0.000 2.746 105 T HA -0.135 4.216 4.350 0.001 0.000 0.267 105 T C 1.710 176.360 174.700 -0.084 0.000 1.039 105 T CA 0.889 62.943 62.100 -0.077 0.000 1.142 105 T CB -0.191 68.558 68.868 -0.199 0.000 0.866 105 T HN 0.110 nan 8.240 nan 0.000 0.444 106 L N 1.308 122.443 121.223 -0.146 0.000 2.093 106 L HA 0.187 4.527 4.340 0.001 0.000 0.208 106 L C 2.540 179.327 176.870 -0.139 0.000 1.085 106 L CA 1.567 56.270 54.840 -0.228 0.000 0.755 106 L CB -0.962 40.764 42.059 -0.554 0.000 0.904 106 L HN 0.220 nan 8.230 nan 0.000 0.435 107 A N -0.783 122.077 122.820 0.067 0.000 1.969 107 A HA -0.113 4.207 4.320 0.001 0.000 0.218 107 A C 2.218 179.844 177.584 0.069 0.000 1.169 107 A CA 1.507 53.641 52.037 0.161 0.000 0.635 107 A CB -0.779 18.389 19.000 0.280 0.000 0.810 107 A HN 0.470 nan 8.150 nan 0.000 0.445 108 L N 0.116 121.369 121.223 0.049 0.000 2.027 108 L HA -0.092 4.249 4.340 0.001 0.000 0.206 108 L C 2.347 179.264 176.870 0.078 0.000 1.074 108 L CA 1.927 56.797 54.840 0.050 0.000 0.745 108 L CB -0.821 41.249 42.059 0.018 0.000 0.898 108 L HN 0.246 nan 8.230 nan 0.000 0.433 109 V N 0.762 120.737 119.914 0.102 0.000 2.324 109 V HA -0.337 3.783 4.120 0.001 0.000 0.250 109 V C 2.760 178.963 176.094 0.182 0.000 1.060 109 V CA 1.934 64.393 62.300 0.264 0.000 1.042 109 V CB -0.454 31.559 31.823 0.317 0.000 0.650 109 V HN 0.419 nan 8.190 nan 0.000 0.450 110 L N -0.838 120.285 121.223 -0.167 0.000 2.056 110 L HA -0.119 4.222 4.340 0.001 0.000 0.207 110 L C 2.666 179.493 176.870 -0.072 0.000 1.078 110 L CA 1.383 55.970 54.840 -0.422 0.000 0.749 110 L CB -0.582 40.828 42.059 -1.082 0.000 0.901 110 L HN 0.237 nan 8.230 nan 0.000 0.433 111 K N -0.069 120.355 120.400 0.040 0.000 2.057 111 K HA -0.175 4.146 4.320 0.001 0.000 0.206 111 K C 2.084 178.760 176.600 0.126 0.000 1.050 111 K CA 1.160 57.520 56.287 0.122 0.000 0.935 111 K CB -0.436 32.142 32.500 0.129 0.000 0.715 111 K HN 0.139 nan 8.250 nan 0.000 0.439 112 L N 0.888 122.217 121.223 0.177 0.000 2.046 112 L HA -0.129 4.212 4.340 0.001 0.000 0.208 112 L C 2.140 179.174 176.870 0.273 0.000 1.077 112 L CA 1.543 56.518 54.840 0.225 0.000 0.747 112 L CB -0.617 41.600 42.059 0.263 0.000 0.896 112 L HN 0.341 nan 8.230 nan 0.000 0.432 113 W N 0.812 122.203 121.300 0.152 0.000 2.335 113 W HA -0.284 4.376 4.660 0.000 0.000 0.311 113 W C 1.973 178.445 176.519 -0.079 0.000 1.213 113 W CA 2.241 59.576 57.345 -0.016 0.000 1.274 113 W CB -0.402 29.018 29.460 -0.067 0.000 1.148 113 W HN 0.383 nan 8.180 nan 0.000 0.498 114 N N -0.208 118.573 118.700 0.134 0.000 2.409 114 N HA -0.157 4.584 4.740 0.001 0.000 0.179 114 N C 1.947 177.307 175.510 -0.249 0.000 1.032 114 N CA 1.283 54.329 53.050 -0.007 0.000 0.898 114 N CB -0.209 38.324 38.487 0.077 0.000 0.971 114 N HN 0.012 nan 8.380 nan 0.000 0.441 115 S N 0.183 115.777 115.700 -0.175 0.000 2.453 115 S HA 0.012 4.483 4.470 0.001 0.000 0.231 115 S C 1.304 175.705 174.600 -0.331 0.000 1.005 115 S CA 0.614 58.673 58.200 -0.235 0.000 0.949 115 S CB 0.057 63.233 63.200 -0.039 0.000 0.774 115 S HN 0.091 nan 8.310 nan 0.000 0.510 116 L N 1.169 122.225 121.223 -0.279 0.000 2.667 116 L HA 0.427 4.767 4.340 0.001 0.000 0.232 116 L C -0.038 176.714 176.870 -0.196 0.000 1.138 116 L CA 0.046 54.764 54.840 -0.204 0.000 0.921 116 L CB -1.413 40.505 42.059 -0.233 0.000 1.180 116 L HN 0.390 nan 8.230 nan 0.000 0.487 117 H N -2.427 116.543 119.070 -0.166 0.000 2.741 117 H HA -0.224 4.332 4.556 0.001 0.000 0.305 117 H C 1.498 176.692 175.328 -0.222 0.000 1.169 117 H CA 0.551 56.518 56.048 -0.135 0.000 1.144 117 H CB -1.692 28.023 29.762 -0.078 0.000 1.397 117 H HN 0.258 nan 8.280 nan 0.000 0.409 118 L N -1.368 119.617 121.223 -0.396 0.000 2.109 118 L HA -0.129 4.211 4.340 0.001 0.000 0.207 118 L C 2.297 179.047 176.870 -0.201 0.000 1.086 118 L CA 1.540 56.042 54.840 -0.564 0.000 0.760 118 L CB -0.180 40.965 42.059 -1.524 0.000 0.910 118 L HN 0.312 nan 8.230 nan 0.000 0.437 119 S N -0.381 115.334 115.700 0.024 0.000 2.368 119 S HA -0.185 4.286 4.470 0.001 0.000 0.224 119 S C 1.827 176.499 174.600 0.118 0.000 1.029 119 S CA 1.277 59.616 58.200 0.230 0.000 0.988 119 S CB -0.120 63.286 63.200 0.344 0.000 0.838 119 S HN 0.389 nan 8.310 nan 0.000 0.462 120 E N 1.329 121.583 120.200 0.090 0.000 2.077 120 E HA -0.068 4.282 4.350 0.001 0.000 0.193 120 E C 2.323 178.941 176.600 0.030 0.000 0.989 120 E CA 1.318 57.760 56.400 0.069 0.000 0.800 120 E CB -0.276 29.478 29.700 0.089 0.000 0.746 120 E HN 0.273 nan 8.360 nan 0.000 0.452 121 S N 0.279 115.982 115.700 0.005 0.000 2.370 121 S HA -0.144 4.327 4.470 0.001 0.000 0.226 121 S C 1.986 176.579 174.600 -0.012 0.000 1.033 121 S CA 0.928 59.115 58.200 -0.021 0.000 1.011 121 S CB -0.247 62.919 63.200 -0.056 0.000 0.852 121 S HN 0.197 nan 8.310 nan 0.000 0.457 122 I N 1.126 121.699 120.570 0.006 0.000 2.226 122 I HA -0.177 3.993 4.170 0.001 0.000 0.245 122 I C 2.006 178.133 176.117 0.016 0.000 1.100 122 I CA 1.049 62.360 61.300 0.019 0.000 1.374 122 I CB -0.312 37.725 38.000 0.062 0.000 1.057 122 I HN 0.233 nan 8.210 nan 0.000 0.413 123 L N 0.889 122.129 121.223 0.029 0.000 2.056 123 L HA -0.230 4.111 4.340 0.001 0.000 0.207 123 L C 3.115 179.988 176.870 0.006 0.000 1.078 123 L CA 1.754 56.607 54.840 0.022 0.000 0.749 123 L CB -0.946 41.134 42.059 0.035 0.000 0.901 123 L HN 0.209 nan 8.230 nan 0.000 0.433 124 K N -0.068 120.333 120.400 0.001 0.000 2.057 124 K HA -0.163 4.158 4.320 0.001 0.000 0.207 124 K C 1.754 178.345 176.600 -0.016 0.000 1.049 124 K CA 1.824 58.106 56.287 -0.008 0.000 0.931 124 K CB -1.036 31.457 32.500 -0.013 0.000 0.714 124 K HN 0.339 nan 8.250 nan 0.000 0.440 125 N N 0.205 118.893 118.700 -0.020 0.000 2.453 125 N HA -0.065 4.676 4.740 0.001 0.000 0.183 125 N C 1.652 177.137 175.510 -0.042 0.000 1.041 125 N CA 0.777 53.809 53.050 -0.031 0.000 0.900 125 N CB -0.022 38.445 38.487 -0.034 0.000 0.961 125 N HN 0.524 nan 8.380 nan 0.000 0.443 126 R N 0.012 120.490 120.500 -0.037 0.000 2.275 126 R HA 0.096 4.436 4.340 0.001 0.000 0.199 126 R C -0.092 176.188 176.300 -0.033 0.000 0.989 126 R CA 0.319 56.392 56.100 -0.045 0.000 1.016 126 R CB 0.210 30.490 30.300 -0.032 0.000 0.918 126 R HN 0.162 nan 8.270 nan 0.000 0.473 127 Q N 0.594 120.380 119.800 -0.023 0.000 2.274 127 Q HA 0.297 4.638 4.340 0.001 0.000 0.256 127 Q C 0.697 176.688 176.000 -0.016 0.000 0.927 127 Q CA 0.384 56.177 55.803 -0.016 0.000 0.939 127 Q CB 1.482 30.214 28.738 -0.010 0.000 1.201 127 Q HN 0.373 nan 8.270 nan 0.000 0.426 128 G N 2.730 111.522 108.800 -0.012 0.000 2.601 128 G HA2 -0.329 3.631 3.960 0.001 0.000 0.252 128 G HA3 -0.329 3.631 3.960 0.001 0.000 0.252 128 G C 0.344 175.237 174.900 -0.012 0.000 1.294 128 G CA 0.134 45.228 45.100 -0.010 0.000 0.912 128 G HN 0.620 nan 8.290 nan 0.000 0.574 129 Q N -0.351 119.444 119.800 -0.007 0.000 2.384 129 Q HA 0.142 4.482 4.340 0.001 0.000 0.207 129 Q C 2.420 178.417 176.000 -0.006 0.000 0.904 129 Q CA 0.480 56.280 55.803 -0.005 0.000 0.933 129 Q CB 0.112 28.851 28.738 0.001 0.000 1.077 129 Q HN 0.635 nan 8.270 nan 0.000 0.522 130 N N 0.734 119.429 118.700 -0.009 0.000 2.309 130 N HA -0.117 4.623 4.740 0.001 0.000 0.182 130 N C 0.826 176.330 175.510 -0.009 0.000 1.018 130 N CA 0.646 53.691 53.050 -0.008 0.000 0.876 130 N CB 0.264 38.746 38.487 -0.009 0.000 0.972 130 N HN 0.158 nan 8.380 nan 0.000 0.434 131 E N 0.861 121.052 120.200 -0.016 0.000 2.463 131 E HA 0.095 4.446 4.350 0.001 0.000 0.193 131 E C -0.204 176.386 176.600 -0.016 0.000 1.041 131 E CA 0.125 56.514 56.400 -0.017 0.000 0.879 131 E CB 0.326 30.009 29.700 -0.028 0.000 0.997 131 E HN 0.299 nan 8.360 nan 0.000 0.478 132 K N 2.621 123.015 120.400 -0.010 0.000 2.382 132 K HA 0.027 4.348 4.320 0.001 0.000 0.275 132 K C 0.687 177.309 176.600 0.036 0.000 1.009 132 K CA -0.125 56.167 56.287 0.008 0.000 0.970 132 K CB 0.416 32.926 32.500 0.018 0.000 0.934 132 K HN 0.058 nan 8.250 nan 0.000 0.479 133 N N 1.509 120.256 118.700 0.078 0.000 2.495 133 N HA 0.002 4.742 4.740 0.001 0.000 0.294 133 N C 0.508 176.067 175.510 0.082 0.000 1.276 133 N CA -0.357 52.750 53.050 0.095 0.000 0.973 133 N CB 0.282 38.858 38.487 0.148 0.000 1.143 133 N HN 0.500 nan 8.380 nan 0.000 0.589 134 K N -1.474 118.953 120.400 0.046 0.000 2.360 134 K HA -0.096 4.224 4.320 0.001 0.000 0.201 134 K C 0.259 176.761 176.600 -0.164 0.000 1.046 134 K CA 1.113 57.359 56.287 -0.069 0.000 0.945 134 K CB -0.390 32.028 32.500 -0.136 0.000 0.750 134 K HN 0.499 nan 8.250 nan 0.000 0.464 135 H N 0.873 119.979 119.070 0.060 0.000 2.538 135 H HA 0.070 4.627 4.556 0.000 0.000 0.286 135 H C -0.053 175.330 175.328 0.092 0.000 1.035 135 H CA 0.140 56.224 56.048 0.060 0.000 1.169 135 H CB 0.061 29.846 29.762 0.038 0.000 1.417 135 H HN 0.356 nan 8.280 nan 0.000 0.567 136 N N 0.105 118.902 118.700 0.161 0.000 2.747 136 N HA -0.259 4.481 4.740 0.001 0.000 0.249 136 N C -1.201 174.427 175.510 0.197 0.000 1.107 136 N CA 0.374 53.505 53.050 0.136 0.000 0.707 136 N CB -1.810 36.736 38.487 0.098 0.000 1.054 136 N HN 0.418 nan 8.380 nan 0.000 0.555 137 Y N -0.855 119.487 120.300 0.070 0.000 2.409 137 Y HA 0.587 5.138 4.550 0.000 0.000 0.343 137 Y C -0.390 175.535 175.900 0.043 0.000 0.973 137 Y CA -0.988 57.145 58.100 0.055 0.000 1.064 137 Y CB 1.491 39.987 38.460 0.060 0.000 1.207 137 Y HN -0.094 nan 8.280 nan 0.000 0.452 138 V N 6.125 125.680 119.914 -0.598 0.000 2.356 138 V HA 0.098 4.218 4.120 0.001 0.000 0.258 138 V C -0.317 175.339 176.094 -0.730 0.000 1.065 138 V CA -0.505 61.494 62.300 -0.502 0.000 0.935 138 V CB 0.358 31.987 31.823 -0.324 0.000 1.061 138 V HN 0.690 nan 8.190 nan 0.000 0.484 139 D N 3.820 124.055 120.400 -0.274 0.000 2.343 139 D HA 0.083 4.724 4.640 0.001 0.000 0.255 139 D C 1.002 177.282 176.300 -0.033 0.000 1.187 139 D CA -0.118 53.874 54.000 -0.013 0.000 0.875 139 D CB 1.200 42.074 40.800 0.123 0.000 1.136 139 D HN 0.474 nan 8.370 nan 0.000 0.469 140 I N 3.745 124.318 120.570 0.005 0.000 2.454 140 I HA -0.210 3.960 4.170 0.001 0.000 0.254 140 I C 1.443 177.576 176.117 0.026 0.000 1.156 140 I CA 0.860 62.167 61.300 0.011 0.000 1.433 140 I CB 0.201 38.227 38.000 0.044 0.000 1.082 140 I HN 0.506 nan 8.210 nan 0.000 0.432 141 L N 0.755 122.003 121.223 0.041 0.000 2.711 141 L HA -0.025 4.316 4.340 0.001 0.000 0.242 141 L C 0.662 177.542 176.870 0.017 0.000 1.153 141 L CA -0.139 54.721 54.840 0.033 0.000 0.898 141 L CB -0.872 41.215 42.059 0.046 0.000 1.044 141 L HN 0.284 nan 8.230 nan 0.000 0.437 142 Q N 1.106 120.910 119.800 0.006 0.000 2.281 142 Q HA 0.266 4.606 4.340 0.001 0.000 0.267 142 Q C 1.139 177.131 176.000 -0.013 0.000 1.053 142 Q CA 0.792 56.594 55.803 -0.002 0.000 0.905 142 Q CB 0.629 29.356 28.738 -0.018 0.000 1.195 142 Q HN 0.362 nan 8.270 nan 0.000 0.398 143 G N 3.937 112.731 108.800 -0.010 0.000 2.175 143 G HA2 -0.292 3.669 3.960 0.001 0.000 0.265 143 G HA3 -0.292 3.669 3.960 0.001 0.000 0.265 143 G C 0.481 175.361 174.900 -0.034 0.000 0.979 143 G CA 0.772 45.860 45.100 -0.019 0.000 0.663 143 G HN 0.930 nan 8.290 nan 0.000 0.533 144 I N -3.173 117.373 120.570 -0.040 0.000 3.976 144 I HA 0.528 4.698 4.170 0.001 0.000 0.337 144 I C 1.457 177.536 176.117 -0.063 0.000 1.359 144 I CA 0.784 62.040 61.300 -0.072 0.000 1.098 144 I CB 0.476 38.415 38.000 -0.102 0.000 1.027 144 I HN 0.028 nan 8.210 nan 0.000 0.394 145 E N 1.958 122.141 120.200 -0.029 0.000 2.085 145 E HA -0.278 4.073 4.350 0.001 0.000 0.194 145 E C 1.935 178.527 176.600 -0.014 0.000 0.994 145 E CA 2.284 58.679 56.400 -0.010 0.000 0.801 145 E CB -0.877 28.826 29.700 0.006 0.000 0.743 145 E HN 0.815 nan 8.360 nan 0.000 0.453 146 D N 0.016 120.403 120.400 -0.022 0.000 2.123 146 D HA -0.160 4.480 4.640 0.001 0.000 0.200 146 D C 1.849 178.124 176.300 -0.042 0.000 0.976 146 D CA 1.155 55.144 54.000 -0.019 0.000 0.831 146 D CB -0.849 39.943 40.800 -0.013 0.000 0.974 146 D HN 0.420 nan 8.370 nan 0.000 0.469 147 D N -0.212 120.142 120.400 -0.077 0.000 2.182 147 D HA -0.086 4.555 4.640 0.001 0.000 0.201 147 D C 1.999 178.210 176.300 -0.148 0.000 0.986 147 D CA 0.393 54.316 54.000 -0.128 0.000 0.847 147 D CB -0.183 40.504 40.800 -0.188 0.000 0.942 147 D HN 0.260 nan 8.370 nan 0.000 0.467 148 L N 0.888 122.039 121.223 -0.119 0.000 2.093 148 L HA -0.105 4.235 4.340 0.001 0.000 0.208 148 L C 2.588 179.470 176.870 0.020 0.000 1.085 148 L CA 1.670 56.470 54.840 -0.066 0.000 0.755 148 L CB -1.051 40.998 42.059 -0.016 0.000 0.904 148 L HN 0.024 nan 8.230 nan 0.000 0.435 149 K N -0.050 120.359 120.400 0.015 0.000 2.211 149 K HA -0.098 4.222 4.320 0.001 0.000 0.203 149 K C 2.298 178.908 176.600 0.017 0.000 1.050 149 K CA 1.652 57.961 56.287 0.038 0.000 0.945 149 K CB -1.220 31.304 32.500 0.039 0.000 0.732 149 K HN 0.462 nan 8.250 nan 0.000 0.451 150 K N 0.019 120.400 120.400 -0.032 0.000 2.103 150 K HA 0.112 4.432 4.320 0.001 0.000 0.204 150 K C 2.005 178.395 176.600 -0.349 0.000 1.052 150 K CA 1.359 57.581 56.287 -0.109 0.000 0.945 150 K CB -0.883 31.541 32.500 -0.126 0.000 0.722 150 K HN 0.509 nan 8.250 nan 0.000 0.443 151 F N 1.871 121.571 119.950 -0.418 0.000 2.134 151 F HA -0.132 4.395 4.527 0.001 0.000 0.299 151 F C 2.397 178.046 175.800 -0.252 0.000 1.097 151 F CA 1.820 59.574 58.000 -0.410 0.000 1.264 151 F CB 0.138 38.938 39.000 -0.333 0.000 1.001 151 F HN 0.302 nan 8.300 nan 0.000 0.479 152 E N 0.025 120.124 120.200 -0.168 0.000 2.097 152 E HA -0.244 4.106 4.350 0.001 0.000 0.196 152 E C 2.124 178.741 176.600 0.028 0.000 1.000 152 E CA 1.615 57.961 56.400 -0.090 0.000 0.804 152 E CB -0.354 29.398 29.700 0.087 0.000 0.740 152 E HN 0.389 nan 8.360 nan 0.000 0.454 153 Q N -0.707 119.144 119.800 0.086 0.000 2.444 153 Q HA -0.064 4.276 4.340 0.001 0.000 0.206 153 Q C -0.084 176.141 176.000 0.374 0.000 0.948 153 Q CA 0.212 56.138 55.803 0.205 0.000 0.946 153 Q CB -0.140 28.726 28.738 0.214 0.000 1.027 153 Q HN 0.344 nan 8.270 nan 0.000 0.513 154 Y N -0.898 119.371 120.300 -0.052 0.000 2.839 154 Y HA 0.589 5.139 4.550 0.001 0.000 0.361 154 Y C -0.384 175.367 175.900 -0.249 0.000 1.008 154 Y CA -1.841 56.177 58.100 -0.136 0.000 1.534 154 Y CB -0.308 38.050 38.460 -0.169 0.000 1.395 154 Y HN 0.122 nan 8.280 nan 0.000 0.534 155 F N 0.000 119.905 119.950 -0.075 0.000 2.286 155 F HA 0.000 4.527 4.527 0.001 0.000 0.279 155 F CA 0.000 57.894 58.000 -0.177 0.000 1.383 155 F CB 0.000 38.752 39.000 -0.414 0.000 1.145 155 F HN 0.000 nan 8.300 nan 0.000 0.574