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 1f4x_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGTVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GATNNRAAGV PVRFSGSLIG GKAALTITGA QTEDEAIYFc ALWYSGHWVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTNPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.860 176.000 -0.234 0.000 1.003 1 Q CA 0.000 55.669 55.803 -0.223 0.000 1.022 1 Q CB 0.000 28.598 28.738 -0.234 0.000 1.108 2 A N 0.536 123.121 122.820 -0.391 0.000 2.386 2 A HA 0.543 4.830 4.320 -0.054 0.000 0.248 2 A C -0.580 176.935 177.584 -0.116 0.000 1.082 2 A CA -0.160 51.699 52.037 -0.296 0.000 0.789 2 A CB 0.494 19.208 19.000 -0.477 0.000 1.025 2 A HN 0.293 nan 8.150 nan 0.000 0.490 3 V N 2.106 121.991 119.914 -0.048 0.000 2.435 3 V HA 0.404 4.492 4.120 -0.054 0.000 0.290 3 V C -0.246 175.878 176.094 0.050 0.000 1.030 3 V CA -0.382 61.925 62.300 0.013 0.000 0.881 3 V CB 1.548 33.381 31.823 0.017 0.000 0.983 3 V HN 0.625 nan 8.190 nan 0.000 0.445 4 V N 4.343 124.308 119.914 0.085 0.000 2.459 4 V HA 0.678 4.766 4.120 -0.054 0.000 0.295 4 V C 0.185 176.339 176.094 0.099 0.000 1.029 4 V CA -0.287 62.075 62.300 0.104 0.000 0.874 4 V CB 2.056 33.955 31.823 0.128 0.000 0.985 4 V HN 1.026 nan 8.190 nan 0.000 0.438 5 T N 2.836 117.445 114.554 0.091 0.000 2.893 5 T HA 0.756 5.074 4.350 -0.054 0.000 0.291 5 T C -0.874 173.887 174.700 0.101 0.000 1.028 5 T CA -0.648 61.507 62.100 0.092 0.000 0.995 5 T CB 2.173 71.087 68.868 0.076 0.000 1.051 5 T HN 0.612 nan 8.240 nan 0.000 0.470 6 Q N 0.942 120.807 119.800 0.107 0.000 2.484 6 Q HA 0.480 4.787 4.340 -0.054 0.000 0.285 6 Q C -1.047 175.014 176.000 0.101 0.000 1.097 6 Q CA -1.152 54.728 55.803 0.127 0.000 0.802 6 Q CB 2.008 30.832 28.738 0.145 0.000 1.444 6 Q HN 0.681 nan 8.270 nan 0.000 0.429 7 E N 0.391 120.652 120.200 0.102 0.000 2.413 7 E HA -0.016 4.301 4.350 -0.054 0.000 0.263 7 E C 0.328 176.963 176.600 0.058 0.000 1.015 7 E CA 0.269 56.710 56.400 0.067 0.000 0.916 7 E CB 0.770 30.501 29.700 0.052 0.000 0.947 7 E HN 0.492 nan 8.360 nan 0.000 0.440 8 S N 1.410 117.135 115.700 0.041 0.000 2.368 8 S HA 0.104 4.541 4.470 -0.054 0.000 0.224 8 S C 0.291 174.903 174.600 0.021 0.000 1.029 8 S CA 0.918 59.137 58.200 0.032 0.000 0.988 8 S CB 0.149 63.364 63.200 0.026 0.000 0.838 8 S HN 0.610 nan 8.310 nan 0.000 0.462 9 A N 0.376 123.204 122.820 0.013 0.000 2.574 9 A HA 0.675 4.963 4.320 -0.054 0.000 0.297 9 A C -1.904 175.676 177.584 -0.007 0.000 1.062 9 A CA -0.576 51.461 52.037 0.001 0.000 0.686 9 A CB 1.147 20.136 19.000 -0.019 0.000 1.285 9 A HN 0.236 nan 8.150 nan 0.000 0.403 10 L N 0.506 121.722 121.223 -0.011 0.000 2.393 10 L HA 0.809 5.116 4.340 -0.054 0.000 0.260 10 L C -0.193 176.658 176.870 -0.032 0.000 1.002 10 L CA -0.055 54.771 54.840 -0.024 0.000 0.818 10 L CB 2.162 44.204 42.059 -0.029 0.000 1.369 10 L HN 0.792 nan 8.230 nan 0.000 0.412 11 T N 0.893 115.422 114.554 -0.042 0.000 2.841 11 T HA 0.674 4.991 4.350 -0.054 0.000 0.285 11 T C -0.364 174.316 174.700 -0.034 0.000 0.991 11 T CA -0.292 61.781 62.100 -0.044 0.000 0.966 11 T CB 1.880 70.709 68.868 -0.066 0.000 0.962 11 T HN 0.651 nan 8.240 nan 0.000 0.438 12 T N 1.314 115.856 114.554 -0.020 0.000 2.831 12 T HA 0.739 5.056 4.350 -0.054 0.000 0.287 12 T C -0.897 173.803 174.700 0.000 0.000 1.070 12 T CA -0.504 61.584 62.100 -0.021 0.000 1.010 12 T CB 1.367 70.211 68.868 -0.040 0.000 1.264 12 T HN 0.514 nan 8.240 nan 0.000 0.532 13 S N 2.052 117.750 115.700 -0.003 0.000 2.607 13 S HA 0.680 5.117 4.470 -0.054 0.000 0.303 13 S C -2.820 171.781 174.600 0.002 0.000 1.086 13 S CA -1.320 56.888 58.200 0.013 0.000 0.995 13 S CB 1.501 64.708 63.200 0.012 0.000 1.084 13 S HN 0.576 nan 8.310 nan 0.000 0.507 14 P HA 0.313 nan 4.420 nan 0.000 0.271 14 P C 0.861 178.152 177.300 -0.016 0.000 1.226 14 P CA 0.713 63.813 63.100 -0.001 0.000 0.765 14 P CB 0.219 31.925 31.700 0.010 0.000 0.835 15 G N 1.997 110.778 108.800 -0.032 0.000 2.218 15 G HA2 -0.176 3.751 3.960 -0.054 0.000 0.216 15 G HA3 -0.176 3.751 3.960 -0.054 0.000 0.216 15 G C 0.114 174.986 174.900 -0.048 0.000 0.994 15 G CA -0.338 44.739 45.100 -0.038 0.000 0.637 15 G HN 0.524 nan 8.290 nan 0.000 0.505 16 E N 0.171 120.341 120.200 -0.050 0.000 2.330 16 E HA 0.592 4.910 4.350 -0.054 0.000 0.256 16 E C -0.472 176.080 176.600 -0.080 0.000 1.146 16 E CA -0.201 56.166 56.400 -0.056 0.000 0.945 16 E CB 0.788 30.461 29.700 -0.045 0.000 1.182 16 E HN 0.090 nan 8.360 nan 0.000 0.480 17 T N 0.986 115.492 114.554 -0.080 0.000 2.792 17 T HA 0.419 4.737 4.350 -0.054 0.000 0.280 17 T C -0.594 174.046 174.700 -0.101 0.000 0.990 17 T CA -0.643 61.396 62.100 -0.102 0.000 0.960 17 T CB 0.963 69.778 68.868 -0.089 0.000 0.939 17 T HN 0.178 nan 8.240 nan 0.000 0.439 18 V N 2.288 122.124 119.914 -0.130 0.000 2.815 18 V HA 0.775 4.862 4.120 -0.054 0.000 0.314 18 V C 0.067 176.068 176.094 -0.155 0.000 1.064 18 V CA -0.877 61.346 62.300 -0.129 0.000 0.952 18 V CB 2.156 33.888 31.823 -0.153 0.000 1.020 18 V HN 0.869 nan 8.190 nan 0.000 0.439 19 T N 4.452 118.925 114.554 -0.134 0.000 2.881 19 T HA 0.672 4.989 4.350 -0.054 0.000 0.290 19 T C -0.730 173.886 174.700 -0.140 0.000 1.000 19 T CA -0.384 61.626 62.100 -0.150 0.000 0.978 19 T CB 1.066 69.870 68.868 -0.106 0.000 0.997 19 T HN 0.498 nan 8.240 nan 0.000 0.443 20 L N 3.147 124.248 121.223 -0.203 0.000 2.334 20 L HA 0.790 5.097 4.340 -0.054 0.000 0.276 20 L C 0.582 177.460 176.870 0.012 0.000 1.014 20 L CA -1.058 53.718 54.840 -0.106 0.000 0.815 20 L CB 1.823 43.808 42.059 -0.123 0.000 1.268 20 L HN 0.712 nan 8.230 nan 0.000 0.428 21 T N -1.724 112.938 114.554 0.179 0.000 2.930 21 T HA 0.561 4.878 4.350 -0.054 0.000 0.290 21 T C -0.736 174.190 174.700 0.377 0.000 1.052 21 T CA -0.762 61.502 62.100 0.273 0.000 1.017 21 T CB 2.031 70.987 68.868 0.147 0.000 1.137 21 T HN 0.730 nan 8.240 nan 0.000 0.511 22 c N 1.689 120.489 118.600 0.334 0.000 2.505 22 c HA 0.906 5.443 4.570 -0.054 0.000 0.342 22 c C 0.182 174.353 174.090 0.135 0.000 1.121 22 c CA -0.020 56.423 56.329 0.190 0.000 1.306 22 c CB -0.497 42.047 42.510 0.057 0.000 1.897 22 c HN 1.445 nan 8.230 nan 0.000 0.446 23 R N 3.265 123.831 120.500 0.110 0.000 2.711 23 R HA 0.907 5.215 4.340 -0.054 0.000 0.284 23 R C -0.151 176.208 176.300 0.097 0.000 0.968 23 R CA 0.155 56.313 56.100 0.097 0.000 0.924 23 R CB 1.545 31.895 30.300 0.083 0.000 1.162 23 R HN 1.110 nan 8.270 nan 0.000 0.465 24 S N -0.418 115.346 115.700 0.107 0.000 2.608 24 S HA 0.369 4.807 4.470 -0.054 0.000 0.291 24 S C 1.229 175.876 174.600 0.077 0.000 1.146 24 S CA 0.149 58.423 58.200 0.124 0.000 1.043 24 S CB 1.255 64.579 63.200 0.206 0.000 1.037 24 S HN 1.086 nan 8.310 nan 0.000 0.520 25 S N 2.347 118.074 115.700 0.044 0.000 2.470 25 S HA -0.033 4.404 4.470 -0.054 0.000 0.225 25 S C 1.670 176.276 174.600 0.011 0.000 1.006 25 S CA 0.911 59.123 58.200 0.020 0.000 0.934 25 S CB -0.731 62.468 63.200 -0.001 0.000 0.778 25 S HN 0.716 nan 8.310 nan 0.000 0.517 26 T N 1.163 115.723 114.554 0.009 0.000 2.849 26 T HA 0.223 4.540 4.350 -0.054 0.000 0.270 26 T C 1.428 176.152 174.700 0.040 0.000 1.066 26 T CA 1.698 63.804 62.100 0.010 0.000 1.130 26 T CB -0.640 68.242 68.868 0.024 0.000 0.864 26 T HN 0.846 nan 8.240 nan 0.000 0.481 27 G N -0.533 108.300 108.800 0.054 0.000 3.426 27 G HA2 -0.096 3.831 3.960 -0.054 0.000 0.196 27 G HA3 -0.096 3.831 3.960 -0.054 0.000 0.196 27 G C 0.151 175.084 174.900 0.055 0.000 1.763 27 G CA 0.057 45.185 45.100 0.047 0.000 1.210 27 G HN 0.493 nan 8.290 nan 0.000 0.472 28 T N 0.950 115.543 114.554 0.065 0.000 2.971 28 T HA 0.594 4.912 4.350 -0.054 0.000 0.304 28 T C -0.405 174.329 174.700 0.057 0.000 1.038 28 T CA -0.244 61.888 62.100 0.054 0.000 1.007 28 T CB 2.747 71.637 68.868 0.037 0.000 1.055 28 T HN 0.659 nan 8.240 nan 0.000 0.451 29 V N 3.036 122.981 119.914 0.052 0.000 2.649 29 V HA 0.583 4.670 4.120 -0.054 0.000 0.292 29 V C 0.629 176.726 176.094 0.004 0.000 1.055 29 V CA -0.012 62.308 62.300 0.033 0.000 1.023 29 V CB 1.576 33.429 31.823 0.050 0.000 0.992 29 V HN 0.977 nan 8.190 nan 0.000 0.480 30 T N 1.893 116.426 114.554 -0.036 0.000 2.887 30 T HA 0.248 4.565 4.350 -0.054 0.000 0.292 30 T C 1.173 175.804 174.700 -0.115 0.000 1.087 30 T CA -0.115 61.949 62.100 -0.059 0.000 1.009 30 T CB 1.808 70.641 68.868 -0.057 0.000 1.203 30 T HN 0.777 nan 8.240 nan 0.000 0.518 31 T N 1.248 115.718 114.554 -0.139 0.000 2.778 31 T HA -0.125 4.192 4.350 -0.054 0.000 0.269 31 T C 1.906 176.314 174.700 -0.487 0.000 1.050 31 T CA 1.686 63.643 62.100 -0.238 0.000 1.137 31 T CB -0.276 68.487 68.868 -0.175 0.000 0.860 31 T HN 0.658 nan 8.240 nan 0.000 0.468 32 S N 0.803 116.287 115.700 -0.360 0.000 2.671 32 S HA 0.144 4.581 4.470 -0.054 0.000 0.220 32 S C 1.058 175.552 174.600 -0.177 0.000 0.951 32 S CA -0.222 57.746 58.200 -0.387 0.000 0.932 32 S CB -0.604 62.529 63.200 -0.112 0.000 0.777 32 S HN 0.521 nan 8.310 nan 0.000 0.508 33 N N 0.060 118.632 118.700 -0.214 0.000 2.254 33 N HA 0.221 4.929 4.740 -0.054 0.000 0.190 33 N C -0.824 174.752 175.510 0.110 0.000 1.107 33 N CA -0.229 52.768 53.050 -0.089 0.000 0.869 33 N CB -0.234 38.134 38.487 -0.198 0.000 0.983 33 N HN 0.362 nan 8.380 nan 0.000 0.487 34 Y N 0.423 120.727 120.300 0.006 0.000 3.007 34 Y HA -0.311 4.206 4.550 -0.055 0.000 0.212 34 Y C 0.657 176.630 175.900 0.123 0.000 1.180 34 Y CA -0.175 57.939 58.100 0.023 0.000 1.076 34 Y CB -2.420 35.981 38.460 -0.097 0.000 1.254 34 Y HN 0.073 nan 8.280 nan 0.000 0.534 35 A N 1.035 123.955 122.820 0.166 0.000 2.598 35 A HA 0.075 4.363 4.320 -0.054 0.000 0.239 35 A C 0.610 178.252 177.584 0.096 0.000 1.032 35 A CA 0.393 52.489 52.037 0.099 0.000 0.760 35 A CB 0.099 19.137 19.000 0.064 0.000 0.946 35 A HN 0.627 nan 8.150 nan 0.000 0.512 36 N N 0.679 119.328 118.700 -0.084 0.000 2.292 36 N HA 0.526 5.234 4.740 -0.054 0.000 0.303 36 N C -1.739 173.556 175.510 -0.359 0.000 1.140 36 N CA -0.186 52.795 53.050 -0.115 0.000 0.788 36 N CB 1.563 39.898 38.487 -0.253 0.000 1.361 36 N HN 0.705 nan 8.380 nan 0.000 0.489 37 W N 1.133 122.470 121.300 0.063 0.000 2.554 37 W HA 0.458 5.083 4.660 -0.059 0.000 0.324 37 W C -0.711 175.886 176.519 0.131 0.000 1.018 37 W CA -0.584 56.840 57.345 0.132 0.000 1.243 37 W CB 1.152 30.710 29.460 0.164 0.000 1.345 37 W HN -0.028 nan 8.180 nan 0.000 0.441 38 V N 3.182 123.318 119.914 0.371 0.000 2.459 38 V HA 0.362 4.450 4.120 -0.054 0.000 0.295 38 V C -0.087 176.221 176.094 0.357 0.000 1.029 38 V CA -1.109 61.385 62.300 0.325 0.000 0.874 38 V CB 1.480 33.489 31.823 0.310 0.000 0.985 38 V HN 0.524 nan 8.190 nan 0.000 0.438 39 Q N 3.013 122.914 119.800 0.168 0.000 2.243 39 Q HA 0.403 4.710 4.340 -0.054 0.000 0.252 39 Q C -0.486 175.498 176.000 -0.026 0.000 0.909 39 Q CA -0.407 55.342 55.803 -0.091 0.000 0.922 39 Q CB 1.435 30.036 28.738 -0.228 0.000 1.215 39 Q HN 0.821 nan 8.270 nan 0.000 0.427 40 E N 4.011 124.132 120.200 -0.132 0.000 2.114 40 E HA 0.247 4.564 4.350 -0.054 0.000 0.266 40 E C -1.136 175.298 176.600 -0.277 0.000 0.896 40 E CA -0.409 55.817 56.400 -0.291 0.000 0.750 40 E CB 0.820 30.450 29.700 -0.116 0.000 1.121 40 E HN 0.421 nan 8.360 nan 0.000 0.413 41 K N 3.904 124.139 120.400 -0.276 0.000 2.185 41 K HA 0.442 4.729 4.320 -0.054 0.000 0.240 41 K C -2.543 173.938 176.600 -0.198 0.000 0.983 41 K CA -2.236 53.942 56.287 -0.181 0.000 0.873 41 K CB 1.256 33.684 32.500 -0.120 0.000 1.118 41 K HN 0.336 nan 8.250 nan 0.000 0.441 42 P HA -0.100 nan 4.420 nan 0.000 0.262 42 P C -0.939 176.256 177.300 -0.176 0.000 1.182 42 P CA 0.880 63.882 63.100 -0.164 0.000 0.761 42 P CB 0.219 31.847 31.700 -0.119 0.000 0.795 43 D N 2.070 122.317 120.400 -0.255 0.000 2.924 43 D HA -0.127 4.481 4.640 -0.054 0.000 0.224 43 D C -0.365 175.814 176.300 -0.202 0.000 1.080 43 D CA 0.035 53.889 54.000 -0.244 0.000 0.781 43 D CB -1.472 39.261 40.800 -0.111 0.000 1.087 43 D HN 0.674 nan 8.370 nan 0.000 0.441 44 H N -2.192 116.791 119.070 -0.144 0.000 2.655 44 H HA -0.215 4.354 4.556 0.022 0.000 0.313 44 H C 0.334 175.476 175.328 -0.310 0.000 1.141 44 H CA 0.819 56.729 56.048 -0.230 0.000 1.138 44 H CB -1.654 28.094 29.762 -0.024 0.000 1.446 44 H HN 0.371 nan 8.280 nan 0.000 0.415 45 L N 0.978 122.028 121.223 -0.288 0.000 2.255 45 L HA 0.377 4.684 4.340 -0.054 0.000 0.289 45 L C -0.262 176.406 176.870 -0.336 0.000 1.046 45 L CA -0.229 54.499 54.840 -0.186 0.000 0.816 45 L CB 0.141 42.134 42.059 -0.111 0.000 1.197 45 L HN 0.016 nan 8.230 nan 0.000 0.427 46 F N 2.596 122.548 119.950 0.004 0.000 2.404 46 F HA 0.582 5.075 4.527 -0.057 0.000 0.339 46 F C 0.554 176.346 175.800 -0.014 0.000 1.105 46 F CA -0.385 57.612 58.000 -0.006 0.000 1.087 46 F CB 1.862 40.844 39.000 -0.028 0.000 1.143 46 F HN 0.286 nan 8.300 nan 0.000 0.491 47 T N 1.786 116.436 114.554 0.161 0.000 2.937 47 T HA 0.455 4.772 4.350 -0.054 0.000 0.297 47 T C 0.031 174.778 174.700 0.079 0.000 0.991 47 T CA -0.914 61.232 62.100 0.076 0.000 0.990 47 T CB 1.408 70.278 68.868 0.004 0.000 0.991 47 T HN 0.860 nan 8.240 nan 0.000 0.440 48 G N 2.103 110.939 108.800 0.060 0.000 2.361 48 G HA2 0.440 4.367 3.960 -0.054 0.000 0.260 48 G HA3 0.440 4.367 3.960 -0.054 0.000 0.260 48 G C 0.355 175.276 174.900 0.035 0.000 1.261 48 G CA -0.308 44.825 45.100 0.054 0.000 0.897 48 G HN 0.527 nan 8.290 nan 0.000 0.499 49 L N 2.571 123.826 121.223 0.054 0.000 2.349 49 L HA 0.430 4.737 4.340 -0.054 0.000 0.200 49 L C 0.726 177.632 176.870 0.060 0.000 1.064 49 L CA 0.715 55.546 54.840 -0.016 0.000 0.821 49 L CB -0.214 41.786 42.059 -0.098 0.000 1.027 49 L HN 0.329 nan 8.230 nan 0.000 0.476 50 I N -1.108 119.558 120.570 0.161 0.000 2.582 50 I HA 0.619 4.756 4.170 -0.054 0.000 0.292 50 I C 0.148 176.386 176.117 0.200 0.000 1.066 50 I CA -0.426 60.994 61.300 0.199 0.000 1.053 50 I CB 1.120 39.301 38.000 0.302 0.000 1.241 50 I HN 0.102 nan 8.210 nan 0.000 0.421 51 G N 2.893 111.786 108.800 0.156 0.000 2.798 51 G HA2 0.642 4.569 3.960 -0.054 0.000 0.286 51 G HA3 0.642 4.569 3.960 -0.054 0.000 0.286 51 G C -0.229 174.774 174.900 0.170 0.000 1.389 51 G CA -0.217 44.971 45.100 0.147 0.000 0.894 51 G HN 1.027 nan 8.290 nan 0.000 0.488 52 A N -0.850 122.098 122.820 0.214 0.000 2.640 52 A HA -0.004 4.284 4.320 -0.054 0.000 0.300 52 A C 1.639 179.312 177.584 0.148 0.000 1.499 52 A CA 2.129 54.315 52.037 0.249 0.000 0.759 52 A CB -2.172 16.967 19.000 0.232 0.000 1.048 52 A HN 2.494 nan 8.150 nan 0.000 0.450 53 T N -1.893 112.756 114.554 0.159 0.000 12.481 53 T HA -0.372 3.945 4.350 -0.054 0.000 0.418 53 T C 0.836 175.639 174.700 0.173 0.000 1.450 53 T CA 2.424 64.615 62.100 0.150 0.000 2.393 53 T CB -1.387 67.519 68.868 0.062 0.000 2.837 53 T HN 1.887 nan 8.240 nan 0.000 0.792 54 N N 0.543 119.318 118.700 0.125 0.000 2.232 54 N HA 0.129 4.836 4.740 -0.054 0.000 0.240 54 N C -1.017 174.550 175.510 0.096 0.000 1.307 54 N CA -0.425 52.689 53.050 0.107 0.000 0.859 54 N CB 0.457 38.986 38.487 0.071 0.000 1.260 54 N HN 0.317 nan 8.380 nan 0.000 0.501 55 N N 2.095 120.858 118.700 0.105 0.000 2.414 55 N HA 0.124 4.831 4.740 -0.054 0.000 0.256 55 N C -0.568 174.997 175.510 0.092 0.000 1.029 55 N CA -0.243 52.859 53.050 0.087 0.000 0.948 55 N CB 1.453 39.987 38.487 0.079 0.000 1.102 55 N HN 0.238 nan 8.380 nan 0.000 0.496 56 R N 1.555 122.104 120.500 0.081 0.000 2.438 56 R HA 0.476 4.783 4.340 -0.054 0.000 0.287 56 R C -0.008 176.329 176.300 0.061 0.000 1.077 56 R CA -0.477 55.671 56.100 0.080 0.000 1.034 56 R CB 0.470 30.822 30.300 0.086 0.000 0.993 56 R HN 0.623 nan 8.270 nan 0.000 0.459 57 A N 3.155 126.006 122.820 0.051 0.000 2.327 57 A HA 0.460 4.748 4.320 -0.054 0.000 0.255 57 A C -0.198 177.405 177.584 0.033 0.000 1.099 57 A CA -0.021 52.038 52.037 0.036 0.000 0.801 57 A CB 0.361 19.377 19.000 0.026 0.000 1.062 57 A HN 0.900 nan 8.150 nan 0.000 0.496 58 A N -0.575 122.261 122.820 0.027 0.000 2.440 58 A HA 0.506 4.793 4.320 -0.054 0.000 0.251 58 A C 1.506 179.105 177.584 0.026 0.000 1.089 58 A CA 0.636 52.689 52.037 0.027 0.000 0.779 58 A CB -0.701 18.311 19.000 0.022 0.000 1.022 58 A HN 2.722 nan 8.150 nan 0.000 0.492 59 G N 0.844 109.662 108.800 0.031 0.000 2.179 59 G HA2 -0.186 3.742 3.960 -0.054 0.000 0.260 59 G HA3 -0.186 3.742 3.960 -0.054 0.000 0.260 59 G C 0.246 175.170 174.900 0.040 0.000 0.977 59 G CA 0.190 45.309 45.100 0.032 0.000 0.641 59 G HN 1.371 nan 8.290 nan 0.000 0.533 60 V N 2.874 122.813 119.914 0.042 0.000 2.488 60 V HA 0.401 4.488 4.120 -0.054 0.000 0.277 60 V C -1.202 174.970 176.094 0.131 0.000 1.046 60 V CA -1.281 61.048 62.300 0.048 0.000 0.986 60 V CB 1.161 32.987 31.823 0.004 0.000 0.989 60 V HN 0.171 nan 8.190 nan 0.000 0.475 61 P HA -0.029 nan 4.420 nan 0.000 0.264 61 P C 1.021 178.466 177.300 0.242 0.000 1.179 61 P CA 0.232 63.466 63.100 0.224 0.000 0.763 61 P CB 0.554 32.424 31.700 0.284 0.000 0.806 62 V N 3.705 123.694 119.914 0.126 0.000 2.568 62 V HA -0.263 3.824 4.120 -0.054 0.000 0.253 62 V C 2.332 178.454 176.094 0.046 0.000 1.072 62 V CA 2.157 64.508 62.300 0.084 0.000 1.084 62 V CB -0.926 30.923 31.823 0.044 0.000 0.676 62 V HN 0.642 nan 8.190 nan 0.000 0.469 63 R N -1.028 119.458 120.500 -0.023 0.000 2.341 63 R HA -0.089 4.218 4.340 -0.054 0.000 0.213 63 R C 0.313 176.431 176.300 -0.303 0.000 1.082 63 R CA 0.679 56.673 56.100 -0.177 0.000 1.017 63 R CB -0.495 29.641 30.300 -0.273 0.000 0.860 63 R HN 0.396 nan 8.270 nan 0.000 0.473 64 F N 0.933 120.865 119.950 -0.030 0.000 2.394 64 F HA 0.367 4.862 4.527 -0.053 0.000 0.340 64 F C 0.365 176.131 175.800 -0.057 0.000 1.105 64 F CA -0.254 57.714 58.000 -0.054 0.000 1.124 64 F CB 1.852 40.845 39.000 -0.012 0.000 1.145 64 F HN -0.113 nan 8.300 nan 0.000 0.505 65 S N 0.659 116.391 115.700 0.053 0.000 2.588 65 S HA 0.800 5.238 4.470 -0.054 0.000 0.275 65 S C -0.394 174.183 174.600 -0.038 0.000 1.130 65 S CA -0.863 57.347 58.200 0.017 0.000 0.855 65 S CB 2.060 65.245 63.200 -0.025 0.000 1.116 65 S HN 0.868 nan 8.310 nan 0.000 0.472 66 G N 0.824 109.630 108.800 0.010 0.000 2.481 66 G HA2 0.769 4.697 3.960 -0.054 0.000 0.315 66 G HA3 0.769 4.697 3.960 -0.054 0.000 0.315 66 G C -0.868 174.059 174.900 0.046 0.000 1.231 66 G CA -0.552 44.562 45.100 0.024 0.000 0.968 66 G HN 1.055 nan 8.290 nan 0.000 0.482 67 S N -0.211 115.529 115.700 0.066 0.000 2.636 67 S HA 0.650 5.088 4.470 -0.054 0.000 0.268 67 S C -1.636 173.018 174.600 0.090 0.000 1.159 67 S CA -0.943 57.294 58.200 0.061 0.000 0.815 67 S CB 1.369 64.584 63.200 0.023 0.000 1.130 67 S HN 0.513 nan 8.310 nan 0.000 0.471 68 L N 1.534 122.796 121.223 0.065 0.000 2.307 68 L HA 0.644 4.951 4.340 -0.054 0.000 0.284 68 L C -0.579 176.320 176.870 0.049 0.000 1.023 68 L CA -0.536 54.345 54.840 0.068 0.000 0.810 68 L CB 0.674 42.761 42.059 0.047 0.000 1.231 68 L HN 0.770 nan 8.230 nan 0.000 0.423 69 I N 1.392 121.996 120.570 0.056 0.000 2.512 69 I HA 0.364 4.501 4.170 -0.054 0.000 0.287 69 I C 0.721 176.863 176.117 0.041 0.000 1.069 69 I CA -0.820 60.504 61.300 0.039 0.000 1.056 69 I CB 2.015 40.034 38.000 0.032 0.000 1.229 69 I HN 0.755 nan 8.210 nan 0.000 0.429 70 G N 4.290 113.108 108.800 0.030 0.000 2.395 70 G HA2 -0.074 3.853 3.960 -0.054 0.000 0.292 70 G HA3 -0.074 3.853 3.960 -0.054 0.000 0.292 70 G C 1.046 175.968 174.900 0.037 0.000 0.953 70 G CA 0.827 45.945 45.100 0.029 0.000 1.207 70 G HN 1.614 nan 8.290 nan 0.000 0.503 71 G N -1.075 107.748 108.800 0.037 0.000 2.189 71 G HA2 -0.299 3.628 3.960 -0.054 0.000 0.267 71 G HA3 -0.299 3.628 3.960 -0.054 0.000 0.267 71 G C 0.446 175.381 174.900 0.058 0.000 0.975 71 G CA 1.395 46.520 45.100 0.042 0.000 0.644 71 G HN 1.202 nan 8.290 nan 0.000 0.537 72 K N -0.156 120.287 120.400 0.071 0.000 2.340 72 K HA 0.810 5.097 4.320 -0.054 0.000 0.244 72 K C 0.046 176.724 176.600 0.130 0.000 0.973 72 K CA -0.336 56.011 56.287 0.099 0.000 0.828 72 K CB 2.178 34.742 32.500 0.107 0.000 1.226 72 K HN 0.505 nan 8.250 nan 0.000 0.437 73 A N 0.747 123.677 122.820 0.185 0.000 2.293 73 A HA 0.754 5.041 4.320 -0.054 0.000 0.302 73 A C -0.800 177.030 177.584 0.409 0.000 1.119 73 A CA -0.440 51.764 52.037 0.278 0.000 0.823 73 A CB 0.860 20.038 19.000 0.297 0.000 1.097 73 A HN 0.752 nan 8.150 nan 0.000 0.491 74 A N 0.582 123.606 122.820 0.340 0.000 2.475 74 A HA 0.687 4.975 4.320 -0.054 0.000 0.301 74 A C -1.322 176.117 177.584 -0.242 0.000 1.059 74 A CA -0.424 51.684 52.037 0.119 0.000 0.710 74 A CB 1.295 20.304 19.000 0.015 0.000 1.288 74 A HN 1.568 nan 8.150 nan 0.000 0.408 75 L N 1.229 122.014 121.223 -0.731 0.000 2.333 75 L HA 0.770 5.077 4.340 -0.054 0.000 0.280 75 L C -0.458 176.127 176.870 -0.475 0.000 1.004 75 L CA 0.320 54.637 54.840 -0.872 0.000 0.820 75 L CB 2.199 43.307 42.059 -1.586 0.000 1.247 75 L HN 0.689 nan 8.230 nan 0.000 0.416 76 T N 5.938 120.309 114.554 -0.304 0.000 2.856 76 T HA 0.629 4.946 4.350 -0.054 0.000 0.283 76 T C -0.393 174.152 174.700 -0.258 0.000 1.008 76 T CA -0.254 61.704 62.100 -0.238 0.000 0.997 76 T CB 1.254 70.026 68.868 -0.160 0.000 0.992 76 T HN 0.411 nan 8.240 nan 0.000 0.454 77 I N 2.678 123.068 120.570 -0.300 0.000 2.411 77 I HA 0.284 4.422 4.170 -0.054 0.000 0.284 77 I C -0.090 175.854 176.117 -0.289 0.000 1.012 77 I CA -0.742 60.304 61.300 -0.422 0.000 1.119 77 I CB 1.602 39.300 38.000 -0.502 0.000 1.261 77 I HN 0.497 nan 8.210 nan 0.000 0.448 78 T N 4.274 118.675 114.554 -0.255 0.000 2.738 78 T HA 0.471 4.788 4.350 -0.054 0.000 0.298 78 T C 0.735 175.338 174.700 -0.161 0.000 0.962 78 T CA -0.245 61.754 62.100 -0.167 0.000 0.972 78 T CB 1.037 69.828 68.868 -0.127 0.000 0.928 78 T HN 1.046 nan 8.240 nan 0.000 0.474 79 G N 2.694 111.415 108.800 -0.132 0.000 2.414 79 G HA2 0.056 3.983 3.960 -0.054 0.000 0.256 79 G HA3 0.056 3.983 3.960 -0.054 0.000 0.256 79 G C 0.194 175.013 174.900 -0.134 0.000 1.128 79 G CA -0.530 44.504 45.100 -0.109 0.000 0.944 79 G HN 1.144 nan 8.290 nan 0.000 0.500 80 A N 0.127 122.865 122.820 -0.137 0.000 2.540 80 A HA 0.526 4.813 4.320 -0.054 0.000 0.239 80 A C 0.677 178.220 177.584 -0.068 0.000 1.061 80 A CA 0.585 52.541 52.037 -0.134 0.000 0.758 80 A CB 0.359 19.296 19.000 -0.105 0.000 0.991 80 A HN 0.541 nan 8.150 nan 0.000 0.502 81 Q N 0.962 120.737 119.800 -0.042 0.000 2.248 81 Q HA 0.295 4.603 4.340 -0.054 0.000 0.263 81 Q C 1.202 177.230 176.000 0.047 0.000 1.007 81 Q CA -0.457 55.350 55.803 0.006 0.000 0.877 81 Q CB 1.229 29.976 28.738 0.015 0.000 1.315 81 Q HN 0.808 nan 8.270 nan 0.000 0.454 82 T N 1.373 115.957 114.554 0.050 0.000 2.737 82 T HA -0.170 4.148 4.350 -0.054 0.000 0.269 82 T C 1.166 175.916 174.700 0.084 0.000 1.040 82 T CA 1.913 64.052 62.100 0.065 0.000 1.142 82 T CB 0.133 69.026 68.868 0.041 0.000 0.861 82 T HN 0.550 nan 8.240 nan 0.000 0.456 83 E N 0.720 120.970 120.200 0.083 0.000 2.511 83 E HA -0.077 4.240 4.350 -0.054 0.000 0.196 83 E C 0.721 177.410 176.600 0.148 0.000 1.066 83 E CA 0.578 57.035 56.400 0.094 0.000 0.871 83 E CB -0.162 29.585 29.700 0.078 0.000 0.863 83 E HN 0.457 nan 8.360 nan 0.000 0.520 84 D N 1.703 122.214 120.400 0.185 0.000 2.355 84 D HA -0.064 4.543 4.640 -0.054 0.000 0.218 84 D C 0.367 176.853 176.300 0.309 0.000 1.004 84 D CA 0.306 54.483 54.000 0.295 0.000 0.880 84 D CB -0.059 40.888 40.800 0.246 0.000 0.911 84 D HN 0.480 nan 8.370 nan 0.000 0.528 85 E N 0.874 121.204 120.200 0.217 0.000 2.265 85 E HA 0.329 4.647 4.350 -0.054 0.000 0.272 85 E C -0.531 176.185 176.600 0.193 0.000 1.067 85 E CA -0.293 56.239 56.400 0.221 0.000 0.900 85 E CB 0.375 30.205 29.700 0.216 0.000 1.017 85 E HN 0.075 nan 8.360 nan 0.000 0.431 86 A N 4.391 127.330 122.820 0.198 0.000 2.428 86 A HA 0.420 4.708 4.320 -0.054 0.000 0.304 86 A C -1.767 175.802 177.584 -0.025 0.000 1.085 86 A CA -0.865 51.185 52.037 0.022 0.000 0.605 86 A CB 0.710 19.618 19.000 -0.153 0.000 1.393 86 A HN 0.447 nan 8.150 nan 0.000 0.541 87 I N 0.143 120.601 120.570 -0.187 0.000 2.441 87 I HA 0.526 4.663 4.170 -0.054 0.000 0.295 87 I C -1.298 174.590 176.117 -0.380 0.000 0.994 87 I CA -0.633 60.570 61.300 -0.161 0.000 1.144 87 I CB 0.562 38.484 38.000 -0.131 0.000 1.314 87 I HN 0.555 nan 8.210 nan 0.000 0.445 88 Y N 5.190 125.450 120.300 -0.067 0.000 2.326 88 Y HA 0.529 5.053 4.550 -0.043 0.000 0.331 88 Y C -0.418 175.488 175.900 0.011 0.000 0.962 88 Y CA -0.538 57.629 58.100 0.113 0.000 1.167 88 Y CB 1.527 40.132 38.460 0.241 0.000 1.148 88 Y HN 0.293 nan 8.280 nan 0.000 0.463 89 F N 2.574 122.761 119.950 0.395 0.000 2.458 89 F HA 0.638 5.123 4.527 -0.070 0.000 0.330 89 F C 0.264 176.105 175.800 0.068 0.000 1.082 89 F CA -0.965 57.204 58.000 0.281 0.000 0.995 89 F CB 1.211 40.403 39.000 0.321 0.000 1.170 89 F HN 0.530 nan 8.300 nan 0.000 0.478 90 c N 1.046 119.613 118.600 -0.054 0.000 2.529 90 c HA 0.994 5.532 4.570 -0.054 0.000 0.329 90 c C -0.432 173.414 174.090 -0.408 0.000 1.194 90 c CA -0.848 55.103 56.329 -0.631 0.000 1.779 90 c CB 0.550 42.291 42.510 -1.283 0.000 2.322 90 c HN 1.059 nan 8.230 nan 0.000 0.500 91 A N 2.885 125.375 122.820 -0.550 0.000 2.393 91 A HA 0.838 5.125 4.320 -0.054 0.000 0.306 91 A C -1.097 176.446 177.584 -0.069 0.000 1.050 91 A CA -0.568 51.113 52.037 -0.592 0.000 0.724 91 A CB 0.904 18.995 19.000 -1.514 0.000 1.248 91 A HN 1.008 nan 8.150 nan 0.000 0.424 92 L N 2.116 123.434 121.223 0.158 0.000 2.346 92 L HA 0.450 4.757 4.340 -0.054 0.000 0.276 92 L C -0.533 176.508 176.870 0.284 0.000 1.006 92 L CA -0.512 54.445 54.840 0.195 0.000 0.817 92 L CB 1.796 43.919 42.059 0.107 0.000 1.272 92 L HN 0.850 nan 8.230 nan 0.000 0.421 93 W N 3.825 125.002 121.300 -0.205 0.000 2.331 93 W HA 0.318 4.943 4.660 -0.057 0.000 0.306 93 W C -1.685 174.549 176.519 -0.475 0.000 1.162 93 W CA -0.455 56.596 57.345 -0.491 0.000 1.232 93 W CB 1.024 30.108 29.460 -0.626 0.000 1.235 93 W HN 0.429 nan 8.180 nan 0.000 0.479 94 Y N 4.845 124.793 120.300 -0.587 0.000 2.919 94 Y HA 0.037 4.554 4.550 -0.056 0.000 0.341 94 Y C 0.998 176.482 175.900 -0.692 0.000 1.045 94 Y CA -0.320 57.497 58.100 -0.471 0.000 1.218 94 Y CB 0.416 38.711 38.460 -0.275 0.000 1.137 94 Y HN 0.488 nan 8.280 nan 0.000 0.577 95 S N 0.469 115.766 115.700 -0.671 0.000 3.336 95 S HA -0.182 4.255 4.470 -0.054 0.000 0.362 95 S C 1.123 175.391 174.600 -0.553 0.000 0.941 95 S CA 0.983 58.905 58.200 -0.464 0.000 1.297 95 S CB -1.657 61.448 63.200 -0.159 0.000 0.915 95 S HN 1.778 nan 8.310 nan 0.000 0.527 96 G N 0.254 108.267 108.800 -1.312 0.000 2.259 96 G HA2 -0.167 3.761 3.960 -0.054 0.000 0.217 96 G HA3 -0.167 3.761 3.960 -0.054 0.000 0.217 96 G C -0.208 174.099 174.900 -0.990 0.000 1.001 96 G CA 0.074 44.641 45.100 -0.888 0.000 0.627 96 G HN 1.106 nan 8.290 nan 0.000 0.501 97 H N -0.829 117.599 119.070 -1.071 0.000 2.469 97 H HA 0.621 5.145 4.556 -0.054 0.000 0.342 97 H C -0.586 174.492 175.328 -0.415 0.000 1.115 97 H CA -0.616 55.119 56.048 -0.522 0.000 1.204 97 H CB 0.764 30.379 29.762 -0.245 0.000 1.492 97 H HN 0.330 nan 8.280 nan 0.000 0.499 98 W N 2.240 123.591 121.300 0.086 0.000 2.381 98 W HA 0.545 5.177 4.660 -0.047 0.000 0.329 98 W C -0.620 175.995 176.519 0.161 0.000 1.157 98 W CA -0.525 56.921 57.345 0.168 0.000 1.240 98 W CB 1.248 30.816 29.460 0.181 0.000 1.199 98 W HN 0.211 nan 8.180 nan 0.000 0.579 99 V N 4.114 124.288 119.914 0.435 0.000 2.525 99 V HA 0.355 4.442 4.120 -0.054 0.000 0.299 99 V C -0.669 175.561 176.094 0.227 0.000 1.034 99 V CA -1.099 61.398 62.300 0.329 0.000 0.863 99 V CB 0.818 32.795 31.823 0.258 0.000 0.999 99 V HN 0.307 nan 8.190 nan 0.000 0.423 100 F N 2.069 122.110 119.950 0.153 0.000 2.399 100 F HA 0.737 5.238 4.527 -0.042 0.000 0.328 100 F C 1.200 177.077 175.800 0.128 0.000 1.084 100 F CA 0.000 58.064 58.000 0.106 0.000 1.053 100 F CB 1.548 40.565 39.000 0.028 0.000 1.209 100 F HN 0.588 nan 8.300 nan 0.000 0.502 101 G N 0.256 109.250 108.800 0.325 0.000 2.547 101 G HA2 0.386 4.313 3.960 -0.054 0.000 0.291 101 G HA3 0.386 4.313 3.960 -0.054 0.000 0.291 101 G C 0.920 176.037 174.900 0.362 0.000 1.211 101 G CA -0.325 44.928 45.100 0.256 0.000 0.950 101 G HN 0.892 nan 8.290 nan 0.000 0.504 102 G N -1.432 107.518 108.800 0.251 0.000 2.598 102 G HA2 0.453 4.380 3.960 -0.054 0.000 0.215 102 G HA3 0.453 4.380 3.960 -0.054 0.000 0.215 102 G C 0.979 175.985 174.900 0.176 0.000 1.131 102 G CA 0.977 46.229 45.100 0.253 0.000 0.785 102 G HN 1.988 nan 8.290 nan 0.000 0.539 103 G N -1.698 107.115 108.800 0.022 0.000 2.788 103 G HA2 0.130 4.057 3.960 -0.054 0.000 0.686 103 G HA3 0.130 4.057 3.960 -0.054 0.000 0.686 103 G C -0.544 174.244 174.900 -0.187 0.000 1.147 103 G CA -0.374 44.444 45.100 -0.470 0.000 0.755 103 G HN 0.526 nan 8.290 nan 0.000 0.634 104 T N 2.875 117.366 114.554 -0.104 0.000 2.829 104 T HA 0.563 4.880 4.350 -0.054 0.000 0.280 104 T C 0.265 174.997 174.700 0.052 0.000 0.999 104 T CA -0.682 61.437 62.100 0.033 0.000 0.983 104 T CB 1.371 70.317 68.868 0.130 0.000 0.968 104 T HN 0.584 nan 8.240 nan 0.000 0.446 105 K N 2.755 123.178 120.400 0.039 0.000 2.267 105 K HA 0.407 4.694 4.320 -0.054 0.000 0.282 105 K C -0.760 175.888 176.600 0.079 0.000 1.078 105 K CA -0.753 55.567 56.287 0.054 0.000 0.903 105 K CB 0.937 33.443 32.500 0.010 0.000 1.111 105 K HN 0.282 nan 8.250 nan 0.000 0.475 106 L N 2.729 124.053 121.223 0.168 0.000 2.272 106 L HA 0.271 4.578 4.340 -0.054 0.000 0.289 106 L C -0.641 176.302 176.870 0.121 0.000 1.032 106 L CA 0.228 55.151 54.840 0.138 0.000 0.810 106 L CB 1.570 43.727 42.059 0.162 0.000 1.205 106 L HN 0.448 nan 8.230 nan 0.000 0.422 107 T N 4.618 119.201 114.554 0.050 0.000 2.795 107 T HA 0.551 4.869 4.350 -0.054 0.000 0.282 107 T C -0.560 174.182 174.700 0.069 0.000 0.980 107 T CA -0.359 61.769 62.100 0.048 0.000 1.012 107 T CB 1.308 70.132 68.868 -0.074 0.000 0.936 107 T HN 0.361 nan 8.240 nan 0.000 0.457 108 V N 5.105 125.098 119.914 0.132 0.000 2.325 108 V HA 0.271 4.359 4.120 -0.054 0.000 0.280 108 V C 0.358 176.565 176.094 0.189 0.000 1.016 108 V CA -0.900 61.470 62.300 0.117 0.000 0.818 108 V CB 0.872 32.753 31.823 0.097 0.000 1.019 108 V HN 0.828 nan 8.190 nan 0.000 0.434 109 L N 4.447 125.774 121.223 0.174 0.000 2.852 109 L HA -0.030 4.277 4.340 -0.054 0.000 0.281 109 L C 1.415 178.406 176.870 0.201 0.000 1.110 109 L CA 0.804 55.801 54.840 0.262 0.000 1.030 109 L CB -0.127 42.028 42.059 0.159 0.000 1.405 109 L HN 0.842 nan 8.230 nan 0.000 0.464 110 G N 3.791 112.705 108.800 0.189 0.000 3.453 110 G HA2 0.284 4.211 3.960 -0.054 0.000 0.263 110 G HA3 0.284 4.211 3.960 -0.054 0.000 0.263 110 G C 0.108 174.959 174.900 -0.083 0.000 1.060 110 G CA 0.015 45.130 45.100 0.025 0.000 0.793 110 G HN 0.702 nan 8.290 nan 0.000 0.532 111 Q N -0.977 118.774 119.800 -0.082 0.000 2.721 111 Q HA 0.371 4.678 4.340 -0.054 0.000 0.282 111 Q C -3.332 172.680 176.000 0.021 0.000 0.932 111 Q CA -1.615 54.116 55.803 -0.119 0.000 0.816 111 Q CB 0.533 29.088 28.738 -0.306 0.000 1.506 111 Q HN -0.074 nan 8.270 nan 0.000 0.399 112 P HA 0.076 nan 4.420 nan 0.000 0.269 112 P C -1.003 176.419 177.300 0.203 0.000 1.215 112 P CA -0.131 63.031 63.100 0.104 0.000 0.780 112 P CB 0.451 32.188 31.700 0.061 0.000 0.898 113 K N 0.861 121.396 120.400 0.224 0.000 2.485 113 K HA 0.266 4.553 4.320 -0.054 0.000 0.277 113 K C 0.316 177.071 176.600 0.259 0.000 0.990 113 K CA 0.403 56.860 56.287 0.283 0.000 0.994 113 K CB 0.173 32.772 32.500 0.164 0.000 0.906 113 K HN 0.314 nan 8.250 nan 0.000 0.488 114 S N 1.699 117.604 115.700 0.341 0.000 2.647 114 S HA 0.226 4.663 4.470 -0.054 0.000 0.300 114 S C -0.678 174.062 174.600 0.232 0.000 1.129 114 S CA -0.741 57.601 58.200 0.238 0.000 1.029 114 S CB 1.267 64.580 63.200 0.189 0.000 1.007 114 S HN 0.496 nan 8.310 nan 0.000 0.484 115 S N 5.089 120.885 115.700 0.160 0.000 2.576 115 S HA 0.416 4.853 4.470 -0.054 0.000 0.276 115 S C -2.343 172.252 174.600 -0.008 0.000 1.339 115 S CA -0.781 57.471 58.200 0.086 0.000 1.039 115 S CB 0.446 63.704 63.200 0.096 0.000 0.902 115 S HN 0.670 nan 8.310 nan 0.000 0.516 116 P HA 0.123 nan 4.420 nan 0.000 0.271 116 P C -0.936 176.359 177.300 -0.009 0.000 1.216 116 P CA -0.354 62.727 63.100 -0.033 0.000 0.776 116 P CB 0.627 32.187 31.700 -0.234 0.000 0.881 117 S N 2.282 118.003 115.700 0.036 0.000 2.422 117 S HA 0.405 4.843 4.470 -0.054 0.000 0.298 117 S C -0.489 174.099 174.600 -0.020 0.000 1.118 117 S CA -0.580 57.622 58.200 0.003 0.000 1.083 117 S CB -0.193 63.017 63.200 0.017 0.000 0.971 117 S HN 0.169 nan 8.310 nan 0.000 0.478 118 V N 4.954 124.831 119.914 -0.061 0.000 2.513 118 V HA 0.611 4.698 4.120 -0.054 0.000 0.299 118 V C -0.038 175.976 176.094 -0.132 0.000 1.035 118 V CA -0.591 61.648 62.300 -0.100 0.000 0.889 118 V CB 1.908 33.652 31.823 -0.132 0.000 0.988 118 V HN 0.971 nan 8.190 nan 0.000 0.440 119 T N 5.625 120.072 114.554 -0.178 0.000 2.881 119 T HA 0.521 4.839 4.350 -0.054 0.000 0.291 119 T C -0.941 173.517 174.700 -0.404 0.000 0.990 119 T CA -0.298 61.612 62.100 -0.318 0.000 0.976 119 T CB 1.456 70.084 68.868 -0.399 0.000 0.970 119 T HN 0.454 nan 8.240 nan 0.000 0.438 120 L N 4.271 125.263 121.223 -0.385 0.000 2.280 120 L HA 0.725 5.032 4.340 -0.054 0.000 0.287 120 L C -1.639 175.053 176.870 -0.297 0.000 1.023 120 L CA -0.488 54.205 54.840 -0.244 0.000 0.819 120 L CB 0.037 42.045 42.059 -0.084 0.000 1.212 120 L HN 0.465 nan 8.230 nan 0.000 0.420 121 F N 6.602 126.583 119.950 0.051 0.000 2.421 121 F HA 0.640 5.133 4.527 -0.057 0.000 0.337 121 F C -1.846 173.952 175.800 -0.004 0.000 1.105 121 F CA -2.086 55.930 58.000 0.026 0.000 1.049 121 F CB 0.991 39.996 39.000 0.007 0.000 1.139 121 F HN 0.442 nan 8.300 nan 0.000 0.479 122 P HA 0.214 nan 4.420 nan 0.000 0.276 122 P C -2.710 174.480 177.300 -0.183 0.000 1.244 122 P CA -1.567 61.512 63.100 -0.035 0.000 0.801 122 P CB 0.389 32.139 31.700 0.083 0.000 1.006 123 P HA 0.027 nan 4.420 nan 0.000 0.269 123 P C 0.151 177.275 177.300 -0.293 0.000 1.215 123 P CA 0.170 63.003 63.100 -0.444 0.000 0.780 123 P CB 0.178 31.435 31.700 -0.739 0.000 0.898 124 S N 0.243 115.826 115.700 -0.195 0.000 2.646 124 S HA 0.218 4.655 4.470 -0.054 0.000 0.276 124 S C 1.371 175.909 174.600 -0.104 0.000 1.222 124 S CA -0.405 57.723 58.200 -0.120 0.000 1.014 124 S CB 0.724 63.865 63.200 -0.098 0.000 0.991 124 S HN 0.326 nan 8.310 nan 0.000 0.533 125 S N 1.312 116.980 115.700 -0.054 0.000 2.374 125 S HA -0.179 4.258 4.470 -0.054 0.000 0.227 125 S C 1.699 176.279 174.600 -0.033 0.000 1.037 125 S CA 2.000 60.184 58.200 -0.026 0.000 1.024 125 S CB -0.617 62.579 63.200 -0.006 0.000 0.861 125 S HN 0.873 nan 8.310 nan 0.000 0.456 126 E N 0.684 120.859 120.200 -0.041 0.000 2.150 126 E HA -0.148 4.169 4.350 -0.054 0.000 0.193 126 E C 2.130 178.700 176.600 -0.051 0.000 0.985 126 E CA 0.934 57.311 56.400 -0.039 0.000 0.814 126 E CB -0.094 29.583 29.700 -0.039 0.000 0.752 126 E HN 0.610 nan 8.360 nan 0.000 0.466 127 E N 1.110 121.266 120.200 -0.074 0.000 2.216 127 E HA -0.114 4.203 4.350 -0.054 0.000 0.192 127 E C 2.051 178.605 176.600 -0.077 0.000 0.988 127 E CA 0.211 56.562 56.400 -0.081 0.000 0.834 127 E CB 0.088 29.725 29.700 -0.106 0.000 0.772 127 E HN 0.239 nan 8.360 nan 0.000 0.479 128 L N 0.989 122.163 121.223 -0.081 0.000 2.079 128 L HA -0.191 4.117 4.340 -0.054 0.000 0.210 128 L C 2.548 179.409 176.870 -0.015 0.000 1.081 128 L CA 1.254 56.063 54.840 -0.052 0.000 0.752 128 L CB -0.312 41.727 42.059 -0.034 0.000 0.896 128 L HN 0.159 nan 8.230 nan 0.000 0.433 129 E N 0.107 120.298 120.200 -0.015 0.000 2.171 129 E HA -0.220 4.098 4.350 -0.054 0.000 0.197 129 E C 1.931 178.525 176.600 -0.009 0.000 0.997 129 E CA 1.723 58.119 56.400 -0.006 0.000 0.810 129 E CB -0.167 29.527 29.700 -0.011 0.000 0.738 129 E HN 0.498 nan 8.360 nan 0.000 0.467 130 T N -2.839 111.704 114.554 -0.019 0.000 3.169 130 T HA 0.069 4.386 4.350 -0.054 0.000 0.250 130 T C 0.145 174.837 174.700 -0.013 0.000 1.111 130 T CA 0.459 62.548 62.100 -0.019 0.000 1.010 130 T CB -0.742 68.108 68.868 -0.029 0.000 0.984 130 T HN 0.357 nan 8.240 nan 0.000 0.537 131 N N -0.382 118.315 118.700 -0.005 0.000 2.818 131 N HA -0.138 4.570 4.740 -0.054 0.000 0.250 131 N C -0.711 174.801 175.510 0.002 0.000 1.108 131 N CA 0.579 53.633 53.050 0.008 0.000 0.745 131 N CB -1.024 37.470 38.487 0.012 0.000 1.104 131 N HN 0.495 nan 8.380 nan 0.000 0.557 132 K N -0.131 120.257 120.400 -0.021 0.000 2.477 132 K HA 0.863 5.150 4.320 -0.054 0.000 0.255 132 K C -1.400 175.148 176.600 -0.087 0.000 0.952 132 K CA -0.453 55.810 56.287 -0.039 0.000 0.826 132 K CB 2.158 34.630 32.500 -0.048 0.000 1.331 132 K HN 0.127 nan 8.250 nan 0.000 0.437 133 A N 1.357 124.113 122.820 -0.107 0.000 2.402 133 A HA 0.523 4.810 4.320 -0.054 0.000 0.291 133 A C -1.176 176.284 177.584 -0.208 0.000 1.051 133 A CA -0.624 51.278 52.037 -0.225 0.000 0.716 133 A CB 1.297 20.120 19.000 -0.296 0.000 1.223 133 A HN 0.498 nan 8.150 nan 0.000 0.425 134 T N 3.927 118.360 114.554 -0.202 0.000 2.758 134 T HA 0.514 4.831 4.350 -0.054 0.000 0.285 134 T C -0.149 174.480 174.700 -0.119 0.000 0.981 134 T CA -0.258 61.771 62.100 -0.119 0.000 0.965 134 T CB 0.503 69.347 68.868 -0.040 0.000 0.927 134 T HN 0.471 nan 8.240 nan 0.000 0.448 135 L N 3.820 124.979 121.223 -0.106 0.000 2.289 135 L HA 0.588 4.895 4.340 -0.054 0.000 0.285 135 L C -0.396 176.559 176.870 0.142 0.000 1.049 135 L CA -0.912 53.916 54.840 -0.021 0.000 0.804 135 L CB 1.323 43.383 42.059 0.001 0.000 1.195 135 L HN 0.348 nan 8.230 nan 0.000 0.428 136 V N 2.317 122.370 119.914 0.231 0.000 2.448 136 V HA 0.278 4.366 4.120 -0.054 0.000 0.295 136 V C -0.298 175.950 176.094 0.257 0.000 1.025 136 V CA -0.592 61.835 62.300 0.211 0.000 0.859 136 V CB 2.166 34.120 31.823 0.218 0.000 0.988 136 V HN 0.881 nan 8.190 nan 0.000 0.431 137 c N 5.435 124.137 118.600 0.170 0.000 2.293 137 c HA 0.739 5.277 4.570 -0.054 0.000 0.323 137 c C 0.655 174.726 174.090 -0.031 0.000 1.240 137 c CA -0.237 56.105 56.329 0.021 0.000 1.497 137 c CB -0.008 42.432 42.510 -0.117 0.000 2.171 137 c HN 1.030 nan 8.230 nan 0.000 0.465 138 T N 3.922 118.463 114.554 -0.023 0.000 2.794 138 T HA 0.757 5.074 4.350 -0.054 0.000 0.280 138 T C -0.707 173.992 174.700 -0.002 0.000 0.987 138 T CA -0.492 61.618 62.100 0.017 0.000 0.993 138 T CB 1.013 69.939 68.868 0.096 0.000 0.939 138 T HN 0.518 nan 8.240 nan 0.000 0.449 139 I N 3.286 123.888 120.570 0.053 0.000 2.439 139 I HA 0.507 4.644 4.170 -0.054 0.000 0.285 139 I C 0.396 176.677 176.117 0.273 0.000 1.021 139 I CA -0.542 60.814 61.300 0.093 0.000 1.091 139 I CB 2.225 40.236 38.000 0.018 0.000 1.242 139 I HN 1.009 nan 8.210 nan 0.000 0.439 140 T N -0.413 114.283 114.554 0.236 0.000 2.831 140 T HA 0.422 4.740 4.350 -0.054 0.000 0.287 140 T C -0.316 174.481 174.700 0.162 0.000 1.070 140 T CA -0.717 61.490 62.100 0.178 0.000 1.010 140 T CB 1.707 70.616 68.868 0.069 0.000 1.264 140 T HN 0.586 nan 8.240 nan 0.000 0.532 141 D N 0.304 120.703 120.400 -0.002 0.000 2.751 141 D HA -0.133 4.474 4.640 -0.054 0.000 0.233 141 D C -0.390 175.945 176.300 0.059 0.000 1.149 141 D CA 0.989 54.987 54.000 -0.003 0.000 0.682 141 D CB -1.639 39.178 40.800 0.028 0.000 1.068 141 D HN 0.616 nan 8.370 nan 0.000 0.429 142 F N -1.006 118.958 119.950 0.023 0.000 2.507 142 F HA 0.745 5.239 4.527 -0.054 0.000 0.327 142 F C -0.547 175.377 175.800 0.207 0.000 1.068 142 F CA -1.430 56.521 58.000 -0.081 0.000 0.965 142 F CB 1.431 40.167 39.000 -0.440 0.000 1.192 142 F HN -0.082 nan 8.300 nan 0.000 0.476 143 Y N 2.224 122.691 120.300 0.279 0.000 2.376 143 Y HA 0.439 4.954 4.550 -0.059 0.000 0.321 143 Y C -3.060 173.080 175.900 0.401 0.000 1.189 143 Y CA -2.255 56.036 58.100 0.318 0.000 1.069 143 Y CB 2.252 40.829 38.460 0.195 0.000 1.292 143 Y HN 0.457 nan 8.280 nan 0.000 0.430 144 P HA 0.164 nan 4.420 nan 0.000 0.272 144 P C 0.476 177.736 177.300 -0.067 0.000 1.230 144 P CA 0.232 62.975 63.100 -0.594 0.000 0.788 144 P CB 0.833 32.256 31.700 -0.462 0.000 0.949 145 G N 0.352 108.886 108.800 -0.443 0.000 3.194 145 G HA2 0.170 4.098 3.960 -0.054 0.000 0.208 145 G HA3 0.170 4.098 3.960 -0.054 0.000 0.208 145 G C -0.013 174.808 174.900 -0.132 0.000 1.240 145 G CA 0.205 44.890 45.100 -0.691 0.000 1.044 145 G HN 0.501 nan 8.290 nan 0.000 0.495 146 V N -0.853 119.105 119.914 0.074 0.000 2.588 146 V HA 0.812 4.900 4.120 -0.054 0.000 0.304 146 V C -0.397 175.731 176.094 0.057 0.000 1.042 146 V CA -0.693 61.633 62.300 0.044 0.000 0.877 146 V CB 2.011 33.812 31.823 -0.036 0.000 0.996 146 V HN 0.445 nan 8.190 nan 0.000 0.425 147 V N 2.390 122.272 119.914 -0.053 0.000 3.160 147 V HA 0.861 4.948 4.120 -0.054 0.000 0.310 147 V C -0.283 175.747 176.094 -0.106 0.000 1.181 147 V CA -0.485 61.711 62.300 -0.172 0.000 1.047 147 V CB 1.773 33.313 31.823 -0.471 0.000 1.068 147 V HN 0.942 nan 8.190 nan 0.000 0.441 148 T N 1.230 115.715 114.554 -0.114 0.000 2.881 148 T HA 0.638 4.956 4.350 -0.054 0.000 0.290 148 T C -1.140 173.498 174.700 -0.103 0.000 1.000 148 T CA -0.246 61.809 62.100 -0.075 0.000 0.978 148 T CB 1.478 70.314 68.868 -0.053 0.000 0.997 148 T HN 1.432 nan 8.240 nan 0.000 0.443 149 V N 3.481 123.349 119.914 -0.077 0.000 2.540 149 V HA 0.758 4.845 4.120 -0.054 0.000 0.302 149 V C -1.494 174.551 176.094 -0.082 0.000 1.035 149 V CA -0.555 61.667 62.300 -0.130 0.000 0.873 149 V CB 1.877 33.610 31.823 -0.151 0.000 0.992 149 V HN 0.813 nan 8.190 nan 0.000 0.428 150 D N 4.991 125.296 120.400 -0.159 0.000 2.619 150 D HA 0.477 5.084 4.640 -0.054 0.000 0.241 150 D C -1.381 174.824 176.300 -0.158 0.000 1.087 150 D CA 0.190 54.156 54.000 -0.057 0.000 0.851 150 D CB 1.994 42.774 40.800 -0.033 0.000 1.474 150 D HN 0.669 nan 8.370 nan 0.000 0.478 151 W N 1.204 122.512 121.300 0.014 0.000 2.689 151 W HA 0.438 5.063 4.660 -0.059 0.000 0.340 151 W C 0.263 176.792 176.519 0.016 0.000 1.060 151 W CA -0.663 56.698 57.345 0.028 0.000 1.218 151 W CB 1.704 31.194 29.460 0.050 0.000 1.410 151 W HN -0.146 nan 8.180 nan 0.000 0.528 152 K N 1.895 122.466 120.400 0.285 0.000 2.464 152 K HA 0.680 4.967 4.320 -0.054 0.000 0.253 152 K C -1.591 175.068 176.600 0.098 0.000 0.933 152 K CA -1.148 55.222 56.287 0.138 0.000 0.801 152 K CB 2.678 35.210 32.500 0.053 0.000 1.271 152 K HN 0.179 nan 8.250 nan 0.000 0.430 153 V N 2.505 122.400 119.914 -0.032 0.000 2.407 153 V HA 0.121 4.208 4.120 -0.054 0.000 0.291 153 V C -0.421 175.544 176.094 -0.216 0.000 1.018 153 V CA -0.644 61.509 62.300 -0.246 0.000 0.842 153 V CB 1.233 32.849 31.823 -0.346 0.000 0.996 153 V HN 0.859 nan 8.190 nan 0.000 0.426 154 D N 4.246 124.512 120.400 -0.222 0.000 2.751 154 D HA -0.204 4.404 4.640 -0.054 0.000 0.233 154 D C 1.377 177.643 176.300 -0.056 0.000 1.149 154 D CA 1.840 55.777 54.000 -0.105 0.000 0.682 154 D CB -1.145 39.639 40.800 -0.027 0.000 1.068 154 D HN 1.421 nan 8.370 nan 0.000 0.429 155 G N -1.795 106.976 108.800 -0.047 0.000 2.234 155 G HA2 -0.327 3.600 3.960 -0.054 0.000 0.260 155 G HA3 -0.327 3.600 3.960 -0.054 0.000 0.260 155 G C 0.514 175.407 174.900 -0.012 0.000 0.987 155 G CA 0.678 45.765 45.100 -0.022 0.000 0.625 155 G HN 0.555 nan 8.290 nan 0.000 0.532 156 T N 2.987 117.530 114.554 -0.017 0.000 2.845 156 T HA 0.535 4.853 4.350 -0.054 0.000 0.288 156 T C -2.328 172.379 174.700 0.011 0.000 0.980 156 T CA -0.901 61.197 62.100 -0.004 0.000 1.071 156 T CB 2.043 70.906 68.868 -0.009 0.000 0.941 156 T HN 0.050 nan 8.240 nan 0.000 0.487 157 P HA 0.160 nan 4.420 nan 0.000 0.268 157 P C -0.686 176.647 177.300 0.055 0.000 1.204 157 P CA -0.309 62.821 63.100 0.050 0.000 0.768 157 P CB 0.402 32.126 31.700 0.040 0.000 0.842 158 V N 3.639 123.611 119.914 0.096 0.000 2.546 158 V HA 0.144 4.232 4.120 -0.054 0.000 0.284 158 V C 1.305 177.439 176.094 0.066 0.000 1.050 158 V CA 0.587 62.931 62.300 0.072 0.000 0.981 158 V CB 1.079 32.958 31.823 0.094 0.000 0.990 158 V HN 0.569 nan 8.190 nan 0.000 0.474 159 T N 3.664 118.240 114.554 0.037 0.000 3.040 159 T HA 0.182 4.500 4.350 -0.054 0.000 0.266 159 T C 0.103 174.819 174.700 0.027 0.000 1.005 159 T CA 0.016 62.139 62.100 0.038 0.000 0.906 159 T CB -0.194 68.693 68.868 0.031 0.000 1.082 159 T HN 0.864 nan 8.240 nan 0.000 0.531 160 Q N -1.068 118.738 119.800 0.010 0.000 2.426 160 Q HA 0.521 4.829 4.340 -0.054 0.000 0.278 160 Q C 0.028 176.010 176.000 -0.031 0.000 1.007 160 Q CA -0.563 55.239 55.803 -0.002 0.000 0.850 160 Q CB 1.429 30.169 28.738 0.003 0.000 1.427 160 Q HN 0.095 nan 8.270 nan 0.000 0.391 161 G N 1.589 110.366 108.800 -0.038 0.000 2.134 161 G HA2 -0.179 3.748 3.960 -0.054 0.000 0.209 161 G HA3 -0.179 3.748 3.960 -0.054 0.000 0.209 161 G C -0.194 174.632 174.900 -0.124 0.000 0.993 161 G CA 0.365 45.424 45.100 -0.070 0.000 0.669 161 G HN 0.849 nan 8.290 nan 0.000 0.519 162 M N -0.855 118.689 119.600 -0.092 0.000 2.591 162 M HA 0.952 5.399 4.480 -0.054 0.000 0.306 162 M C -1.131 175.192 176.300 0.038 0.000 1.190 162 M CA -0.868 54.366 55.300 -0.111 0.000 0.889 162 M CB 2.265 34.754 32.600 -0.184 0.000 1.728 162 M HN 0.135 nan 8.290 nan 0.000 0.458 163 E N 1.210 121.488 120.200 0.130 0.000 2.311 163 E HA 0.528 4.845 4.350 -0.054 0.000 0.281 163 E C -1.907 174.855 176.600 0.271 0.000 0.905 163 E CA -0.139 56.368 56.400 0.179 0.000 0.778 163 E CB 2.212 32.002 29.700 0.150 0.000 1.240 163 E HN 0.833 nan 8.360 nan 0.000 0.410 164 T N 3.054 117.738 114.554 0.216 0.000 2.829 164 T HA 0.490 4.808 4.350 -0.054 0.000 0.280 164 T C -0.273 174.533 174.700 0.176 0.000 0.999 164 T CA -0.644 61.575 62.100 0.199 0.000 0.983 164 T CB 1.252 70.221 68.868 0.168 0.000 0.968 164 T HN 0.581 nan 8.240 nan 0.000 0.446 165 T N 1.594 116.254 114.554 0.177 0.000 2.849 165 T HA 0.347 4.665 4.350 -0.054 0.000 0.284 165 T C 0.336 175.126 174.700 0.151 0.000 1.004 165 T CA -0.904 61.297 62.100 0.168 0.000 1.021 165 T CB 0.381 69.354 68.868 0.175 0.000 1.013 165 T HN 0.315 nan 8.240 nan 0.000 0.527 166 N N 2.403 121.191 118.700 0.145 0.000 2.520 166 N HA 0.331 5.039 4.740 -0.054 0.000 0.273 166 N C -2.497 173.116 175.510 0.172 0.000 1.155 166 N CA -1.593 51.543 53.050 0.144 0.000 0.967 166 N CB 0.371 38.937 38.487 0.132 0.000 1.092 166 N HN 0.481 nan 8.380 nan 0.000 0.457 167 P HA -0.013 nan 4.420 nan 0.000 0.264 167 P C -0.556 176.902 177.300 0.262 0.000 1.183 167 P CA 0.195 63.459 63.100 0.273 0.000 0.763 167 P CB 0.427 32.283 31.700 0.259 0.000 0.807 168 S N 1.897 117.735 115.700 0.229 0.000 2.542 168 S HA 0.487 4.924 4.470 -0.054 0.000 0.293 168 S C -0.627 173.978 174.600 0.009 0.000 1.089 168 S CA -1.030 57.252 58.200 0.137 0.000 0.961 168 S CB 1.543 64.786 63.200 0.072 0.000 1.062 168 S HN 0.262 nan 8.310 nan 0.000 0.483 169 K N 1.774 122.078 120.400 -0.160 0.000 2.322 169 K HA 0.231 4.519 4.320 -0.054 0.000 0.283 169 K C 0.205 176.623 176.600 -0.303 0.000 1.042 169 K CA -0.221 55.772 56.287 -0.490 0.000 0.958 169 K CB 0.516 32.711 32.500 -0.508 0.000 0.984 169 K HN 0.698 nan 8.250 nan 0.000 0.473 170 Q N 0.643 120.250 119.800 -0.322 0.000 2.308 170 Q HA 0.052 4.359 4.340 -0.054 0.000 0.207 170 Q C 1.393 177.286 176.000 -0.179 0.000 1.035 170 Q CA -0.146 55.537 55.803 -0.201 0.000 1.008 170 Q CB 1.051 29.683 28.738 -0.178 0.000 1.168 170 Q HN 0.850 nan 8.270 nan 0.000 0.565 171 S N 0.584 116.209 115.700 -0.125 0.000 2.368 171 S HA -0.192 4.245 4.470 -0.054 0.000 0.225 171 S C 1.202 175.735 174.600 -0.113 0.000 1.030 171 S CA 1.663 59.801 58.200 -0.104 0.000 0.999 171 S CB -0.434 62.722 63.200 -0.074 0.000 0.844 171 S HN 0.785 nan 8.310 nan 0.000 0.459 172 N N 2.051 120.679 118.700 -0.119 0.000 2.434 172 N HA 0.007 4.715 4.740 -0.054 0.000 0.196 172 N C 0.018 175.430 175.510 -0.164 0.000 1.183 172 N CA 0.456 53.434 53.050 -0.122 0.000 0.849 172 N CB -1.087 37.340 38.487 -0.100 0.000 0.992 172 N HN 0.490 nan 8.380 nan 0.000 0.460 173 N N -1.083 117.493 118.700 -0.207 0.000 2.863 173 N HA -0.177 4.530 4.740 -0.054 0.000 0.245 173 N C -0.832 174.497 175.510 -0.301 0.000 1.001 173 N CA 0.915 53.805 53.050 -0.267 0.000 0.901 173 N CB -1.035 37.326 38.487 -0.209 0.000 1.124 173 N HN 0.580 nan 8.380 nan 0.000 0.582 174 K N -0.055 120.204 120.400 -0.235 0.000 2.102 174 K HA 0.408 4.695 4.320 -0.054 0.000 0.244 174 K C -0.136 176.277 176.600 -0.311 0.000 1.021 174 K CA -0.090 56.135 56.287 -0.102 0.000 0.913 174 K CB 0.455 32.914 32.500 -0.067 0.000 1.062 174 K HN -0.027 nan 8.250 nan 0.000 0.485 175 Y N 0.243 120.291 120.300 -0.419 0.000 2.602 175 Y HA 0.466 4.977 4.550 -0.065 0.000 0.330 175 Y C 0.339 175.670 175.900 -0.949 0.000 1.114 175 Y CA -1.077 56.652 58.100 -0.619 0.000 1.182 175 Y CB 1.522 39.597 38.460 -0.642 0.000 1.305 175 Y HN 0.478 nan 8.280 nan 0.000 0.502 176 M N 0.973 120.373 119.600 -0.334 0.000 2.618 176 M HA 1.016 5.464 4.480 -0.054 0.000 0.281 176 M C -1.792 174.652 176.300 0.239 0.000 1.267 176 M CA -0.917 54.363 55.300 -0.034 0.000 0.845 176 M CB 2.897 35.508 32.600 0.017 0.000 1.732 176 M HN 0.689 nan 8.290 nan 0.000 0.461 177 A N 0.789 123.806 122.820 0.328 0.000 2.601 177 A HA 0.794 5.081 4.320 -0.054 0.000 0.291 177 A C -1.586 176.082 177.584 0.140 0.000 1.075 177 A CA -0.600 51.586 52.037 0.248 0.000 0.671 177 A CB 1.834 21.005 19.000 0.285 0.000 1.277 177 A HN 0.805 nan 8.150 nan 0.000 0.417 178 S N -0.398 115.356 115.700 0.090 0.000 2.536 178 S HA 0.844 5.282 4.470 -0.054 0.000 0.298 178 S C -0.574 173.984 174.600 -0.069 0.000 1.083 178 S CA -0.262 57.923 58.200 -0.025 0.000 0.995 178 S CB 1.550 64.728 63.200 -0.036 0.000 1.058 178 S HN 1.281 nan 8.310 nan 0.000 0.488 179 S N 1.736 117.352 115.700 -0.141 0.000 2.536 179 S HA 0.774 5.212 4.470 -0.054 0.000 0.287 179 S C -2.089 172.494 174.600 -0.028 0.000 1.101 179 S CA -0.416 57.821 58.200 0.061 0.000 0.950 179 S CB 0.582 63.964 63.200 0.303 0.000 1.056 179 S HN 0.589 nan 8.310 nan 0.000 0.481 180 Y N 2.201 122.646 120.300 0.241 0.000 2.425 180 Y HA 0.657 5.171 4.550 -0.060 0.000 0.344 180 Y C -0.521 175.186 175.900 -0.321 0.000 0.969 180 Y CA -0.923 57.193 58.100 0.028 0.000 1.052 180 Y CB 1.745 40.202 38.460 -0.005 0.000 1.215 180 Y HN 0.535 nan 8.280 nan 0.000 0.451 181 L N 3.030 123.993 121.223 -0.433 0.000 2.319 181 L HA 0.648 4.955 4.340 -0.054 0.000 0.281 181 L C -0.741 175.957 176.870 -0.287 0.000 1.005 181 L CA -0.119 54.310 54.840 -0.685 0.000 0.828 181 L CB 1.294 42.618 42.059 -1.225 0.000 1.227 181 L HN 0.613 nan 8.230 nan 0.000 0.415 182 T N 6.500 120.942 114.554 -0.188 0.000 2.756 182 T HA 0.630 4.947 4.350 -0.054 0.000 0.290 182 T C -0.059 174.598 174.700 -0.072 0.000 0.985 182 T CA -0.248 61.786 62.100 -0.109 0.000 0.955 182 T CB 0.634 69.451 68.868 -0.085 0.000 0.930 182 T HN 0.457 nan 8.240 nan 0.000 0.451 183 L N 2.026 123.223 121.223 -0.044 0.000 2.235 183 L HA 0.704 5.011 4.340 -0.054 0.000 0.260 183 L C 0.846 177.734 176.870 0.030 0.000 1.025 183 L CA -1.263 53.592 54.840 0.025 0.000 0.836 183 L CB 1.933 44.051 42.059 0.098 0.000 1.395 183 L HN 0.612 nan 8.230 nan 0.000 0.443 184 T N -2.651 111.949 114.554 0.076 0.000 2.928 184 T HA 0.469 4.786 4.350 -0.054 0.000 0.284 184 T C 0.808 175.580 174.700 0.120 0.000 1.008 184 T CA -0.111 62.030 62.100 0.070 0.000 1.057 184 T CB 1.764 70.673 68.868 0.069 0.000 1.018 184 T HN 0.634 nan 8.240 nan 0.000 0.493 185 A N 1.335 124.214 122.820 0.098 0.000 2.019 185 A HA 0.129 4.416 4.320 -0.054 0.000 0.219 185 A C 2.697 180.398 177.584 0.195 0.000 1.164 185 A CA 1.809 53.941 52.037 0.159 0.000 0.644 185 A CB -1.363 17.697 19.000 0.100 0.000 0.805 185 A HN 1.142 nan 8.150 nan 0.000 0.449 186 R N -0.544 120.036 120.500 0.133 0.000 2.073 186 R HA 0.128 4.435 4.340 -0.054 0.000 0.234 186 R C 2.585 178.969 176.300 0.139 0.000 1.134 186 R CA 2.169 58.335 56.100 0.111 0.000 0.952 186 R CB -1.715 28.629 30.300 0.074 0.000 0.850 186 R HN 0.925 nan 8.270 nan 0.000 0.433 187 A N 0.103 123.033 122.820 0.184 0.000 1.917 187 A HA -0.200 4.088 4.320 -0.054 0.000 0.219 187 A C 2.297 180.125 177.584 0.406 0.000 1.182 187 A CA 1.617 53.819 52.037 0.276 0.000 0.633 187 A CB -0.916 18.245 19.000 0.269 0.000 0.819 187 A HN 0.865 nan 8.150 nan 0.000 0.448 188 W N 0.719 122.129 121.300 0.183 0.000 2.388 188 W HA -0.165 4.464 4.660 -0.053 0.000 0.294 188 W C 1.910 178.543 176.519 0.191 0.000 1.212 188 W CA 2.348 59.800 57.345 0.179 0.000 1.271 188 W CB -0.175 29.296 29.460 0.017 0.000 1.126 188 W HN 0.501 nan 8.180 nan 0.000 0.535 189 E N 0.844 121.074 120.200 0.051 0.000 2.285 189 E HA -0.120 4.198 4.350 -0.054 0.000 0.194 189 E C 2.046 178.567 176.600 -0.131 0.000 0.997 189 E CA 1.816 58.143 56.400 -0.122 0.000 0.845 189 E CB -1.071 28.629 29.700 0.001 0.000 0.782 189 E HN 0.457 nan 8.360 nan 0.000 0.491 190 R N 0.162 120.598 120.500 -0.106 0.000 2.240 190 R HA 0.184 4.491 4.340 -0.054 0.000 0.203 190 R C 0.713 176.736 176.300 -0.461 0.000 1.011 190 R CA 0.981 56.923 56.100 -0.264 0.000 1.007 190 R CB -0.632 29.487 30.300 -0.301 0.000 0.911 190 R HN 0.692 nan 8.270 nan 0.000 0.468 191 H N -1.714 117.320 119.070 -0.060 0.000 2.499 191 H HA 0.389 4.912 4.556 -0.054 0.000 0.340 191 H C 1.095 176.301 175.328 -0.203 0.000 1.148 191 H CA 0.145 56.107 56.048 -0.144 0.000 1.215 191 H CB 2.353 31.993 29.762 -0.204 0.000 1.529 191 H HN 0.188 nan 8.280 nan 0.000 0.510 192 S N 1.206 116.837 115.700 -0.115 0.000 2.468 192 S HA 0.128 4.565 4.470 -0.054 0.000 0.226 192 S C 0.384 174.914 174.600 -0.115 0.000 1.051 192 S CA 0.148 58.281 58.200 -0.112 0.000 0.943 192 S CB 0.366 63.517 63.200 -0.082 0.000 0.810 192 S HN 0.451 nan 8.310 nan 0.000 0.509 193 S N 0.615 116.173 115.700 -0.237 0.000 2.482 193 S HA 0.709 5.146 4.470 -0.054 0.000 0.303 193 S C -1.844 172.500 174.600 -0.427 0.000 1.091 193 S CA -0.437 57.657 58.200 -0.178 0.000 1.057 193 S CB 1.098 64.236 63.200 -0.104 0.000 1.031 193 S HN 0.450 nan 8.310 nan 0.000 0.485 194 Y N 0.951 121.326 120.300 0.125 0.000 2.373 194 Y HA 0.595 5.112 4.550 -0.054 0.000 0.336 194 Y C 0.181 176.187 175.900 0.176 0.000 0.979 194 Y CA -0.657 57.564 58.100 0.203 0.000 1.080 194 Y CB 2.001 40.654 38.460 0.321 0.000 1.190 194 Y HN 0.574 nan 8.280 nan 0.000 0.446 195 S N 2.374 118.243 115.700 0.281 0.000 2.538 195 S HA 0.583 5.020 4.470 -0.054 0.000 0.288 195 S C -1.465 173.100 174.600 -0.057 0.000 1.108 195 S CA -0.562 57.701 58.200 0.106 0.000 0.971 195 S CB 1.213 64.434 63.200 0.035 0.000 1.041 195 S HN 0.866 nan 8.310 nan 0.000 0.483 196 c N 5.175 123.612 118.600 -0.271 0.000 2.281 196 c HA 0.653 5.190 4.570 -0.054 0.000 0.323 196 c C -0.502 173.330 174.090 -0.429 0.000 1.270 196 c CA -0.198 55.707 56.329 -0.707 0.000 1.559 196 c CB -0.371 41.622 42.510 -0.862 0.000 2.239 196 c HN 0.967 nan 8.230 nan 0.000 0.488 197 Q N 4.024 123.585 119.800 -0.398 0.000 2.316 197 Q HA 0.640 4.947 4.340 -0.054 0.000 0.264 197 Q C -1.008 174.842 176.000 -0.250 0.000 0.987 197 Q CA -0.493 55.161 55.803 -0.247 0.000 0.852 197 Q CB 2.312 30.955 28.738 -0.158 0.000 1.287 197 Q HN 0.634 nan 8.270 nan 0.000 0.448 198 V N 2.416 122.204 119.914 -0.209 0.000 2.378 198 V HA 0.323 4.411 4.120 -0.054 0.000 0.288 198 V C -0.300 175.709 176.094 -0.140 0.000 1.016 198 V CA -0.597 61.582 62.300 -0.201 0.000 0.840 198 V CB 1.731 33.411 31.823 -0.239 0.000 0.994 198 V HN 0.757 nan 8.190 nan 0.000 0.431 199 T N 5.121 119.603 114.554 -0.121 0.000 2.743 199 T HA 0.376 4.694 4.350 -0.054 0.000 0.292 199 T C -0.576 174.101 174.700 -0.038 0.000 0.972 199 T CA -0.064 61.994 62.100 -0.071 0.000 0.967 199 T CB -0.162 68.667 68.868 -0.066 0.000 0.926 199 T HN 0.726 nan 8.240 nan 0.000 0.459 200 H N 3.312 122.302 119.070 -0.133 0.000 2.689 200 H HA 0.160 4.683 4.556 -0.055 0.000 0.346 200 H C -0.340 174.944 175.328 -0.073 0.000 1.037 200 H CA -0.522 55.450 56.048 -0.127 0.000 1.234 200 H CB 0.962 30.638 29.762 -0.143 0.000 1.572 200 H HN 0.568 nan 8.280 nan 0.000 0.524 201 E N 3.481 123.448 120.200 -0.388 0.000 2.269 201 E HA -0.230 4.087 4.350 -0.054 0.000 0.223 201 E C 0.984 177.495 176.600 -0.149 0.000 1.244 201 E CA 1.221 57.433 56.400 -0.313 0.000 0.713 201 E CB -1.648 27.791 29.700 -0.435 0.000 1.178 201 E HN 1.127 nan 8.360 nan 0.000 0.370 202 G N -2.230 106.510 108.800 -0.100 0.000 2.205 202 G HA2 -0.361 3.567 3.960 -0.054 0.000 0.261 202 G HA3 -0.361 3.567 3.960 -0.054 0.000 0.261 202 G C 0.224 175.098 174.900 -0.043 0.000 0.980 202 G CA 1.269 46.332 45.100 -0.062 0.000 0.632 202 G HN 1.231 nan 8.290 nan 0.000 0.533 203 H N -0.604 118.447 119.070 -0.032 0.000 2.492 203 H HA 0.848 5.371 4.556 -0.054 0.000 0.345 203 H C 0.058 175.376 175.328 -0.017 0.000 1.136 203 H CA 0.319 56.358 56.048 -0.015 0.000 1.202 203 H CB 1.414 31.179 29.762 0.006 0.000 1.524 203 H HN 0.407 nan 8.280 nan 0.000 0.506 204 T N 2.854 117.391 114.554 -0.028 0.000 2.756 204 T HA 0.442 4.759 4.350 -0.054 0.000 0.290 204 T C -0.286 174.383 174.700 -0.052 0.000 0.985 204 T CA -0.320 61.752 62.100 -0.046 0.000 0.955 204 T CB 0.552 69.390 68.868 -0.050 0.000 0.930 204 T HN 0.562 nan 8.240 nan 0.000 0.451 205 V N 5.055 124.926 119.914 -0.072 0.000 2.350 205 V HA 0.397 4.484 4.120 -0.054 0.000 0.276 205 V C 0.164 176.197 176.094 -0.101 0.000 1.028 205 V CA -0.717 61.538 62.300 -0.075 0.000 0.860 205 V CB 1.052 32.829 31.823 -0.077 0.000 0.990 205 V HN 0.942 nan 8.190 nan 0.000 0.453 206 E N 4.659 124.806 120.200 -0.088 0.000 2.227 206 E HA 0.806 5.123 4.350 -0.054 0.000 0.268 206 E C -1.170 175.374 176.600 -0.092 0.000 0.907 206 E CA -1.175 55.162 56.400 -0.105 0.000 0.786 206 E CB 2.237 31.884 29.700 -0.088 0.000 1.191 206 E HN 0.256 nan 8.360 nan 0.000 0.411 207 K N 1.197 121.531 120.400 -0.111 0.000 2.471 207 K HA 0.452 4.739 4.320 -0.054 0.000 0.252 207 K C -1.434 175.138 176.600 -0.046 0.000 0.938 207 K CA -0.629 55.608 56.287 -0.084 0.000 0.796 207 K CB 2.111 34.543 32.500 -0.114 0.000 1.161 207 K HN 0.728 nan 8.250 nan 0.000 0.425 208 S N 2.547 118.247 115.700 0.001 0.000 2.634 208 S HA 0.843 5.281 4.470 -0.054 0.000 0.296 208 S C -0.818 173.842 174.600 0.099 0.000 1.104 208 S CA -0.905 57.332 58.200 0.061 0.000 0.920 208 S CB 1.164 64.391 63.200 0.045 0.000 1.111 208 S HN 0.329 nan 8.310 nan 0.000 0.493 209 L N 1.491 122.822 121.223 0.180 0.000 2.409 209 L HA 0.683 4.990 4.340 -0.054 0.000 0.262 209 L C -0.289 176.723 176.870 0.237 0.000 0.992 209 L CA -0.626 54.344 54.840 0.217 0.000 0.817 209 L CB 2.663 44.914 42.059 0.320 0.000 1.350 209 L HN 0.951 nan 8.230 nan 0.000 0.411 210 S N 0.000 115.807 115.700 0.178 0.000 2.498 210 S HA 0.000 4.437 4.470 -0.054 0.000 0.327 210 S CA 0.000 58.275 58.200 0.125 0.000 1.107 210 S CB 0.000 63.237 63.200 0.062 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517