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 1nc2_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGNNNRPPGV PARFSGSLIG DKAALTIAGT QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTRLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS P 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 0.000 175.914 176.000 -0.144 0.000 1.003 1 Q CA 0.000 55.714 55.803 -0.148 0.000 1.022 1 Q CB 0.000 28.663 28.738 -0.126 0.000 1.108 2 A N 2.527 125.202 122.820 -0.242 0.000 2.407 2 A HA 0.658 4.978 4.320 0.000 0.000 0.248 2 A C -0.518 177.004 177.584 -0.103 0.000 1.082 2 A CA -0.219 51.657 52.037 -0.268 0.000 0.785 2 A CB 0.705 19.308 19.000 -0.661 0.000 1.020 2 A HN 0.559 nan 8.150 nan 0.000 0.489 3 V N 2.697 122.593 119.914 -0.030 0.000 2.435 3 V HA 0.386 4.507 4.120 0.000 0.000 0.290 3 V C -0.214 175.931 176.094 0.084 0.000 1.030 3 V CA -0.460 61.864 62.300 0.039 0.000 0.881 3 V CB 1.536 33.381 31.823 0.037 0.000 0.983 3 V HN 0.607 nan 8.190 nan 0.000 0.445 4 V N 3.971 123.959 119.914 0.123 0.000 2.370 4 V HA 0.437 4.558 4.120 0.000 0.000 0.283 4 V C 0.230 176.400 176.094 0.126 0.000 1.023 4 V CA -0.256 62.128 62.300 0.139 0.000 0.857 4 V CB 1.787 33.706 31.823 0.160 0.000 0.985 4 V HN 0.960 nan 8.190 nan 0.000 0.443 5 T N 5.784 120.404 114.554 0.111 0.000 2.794 5 T HA 0.580 4.931 4.350 0.000 0.000 0.280 5 T C -0.435 174.335 174.700 0.116 0.000 0.987 5 T CA -0.472 61.692 62.100 0.108 0.000 0.993 5 T CB 1.412 70.334 68.868 0.090 0.000 0.939 5 T HN 0.691 nan 8.240 nan 0.000 0.449 6 Q N 1.331 121.206 119.800 0.125 0.000 2.458 6 Q HA 0.409 4.749 4.340 0.000 0.000 0.282 6 Q C -0.852 175.220 176.000 0.120 0.000 1.106 6 Q CA -1.106 54.783 55.803 0.144 0.000 0.814 6 Q CB 2.030 30.864 28.738 0.161 0.000 1.425 6 Q HN 0.529 nan 8.270 nan 0.000 0.437 7 E N 0.305 120.576 120.200 0.119 0.000 2.392 7 E HA -0.044 4.306 4.350 0.000 0.000 0.264 7 E C 0.637 177.287 176.600 0.084 0.000 1.024 7 E CA 0.303 56.757 56.400 0.090 0.000 0.903 7 E CB 0.702 30.449 29.700 0.079 0.000 0.963 7 E HN 0.657 nan 8.360 nan 0.000 0.432 8 S N 1.925 117.667 115.700 0.071 0.000 2.368 8 S HA 0.032 4.502 4.470 0.000 0.000 0.224 8 S C 0.763 175.399 174.600 0.059 0.000 1.029 8 S CA 0.441 58.681 58.200 0.066 0.000 0.988 8 S CB 0.101 63.339 63.200 0.062 0.000 0.838 8 S HN 0.583 nan 8.310 nan 0.000 0.462 9 A N -0.044 122.811 122.820 0.058 0.000 2.594 9 A HA 0.723 5.043 4.320 0.000 0.000 0.296 9 A C -1.491 176.124 177.584 0.051 0.000 1.061 9 A CA -0.851 51.221 52.037 0.058 0.000 0.689 9 A CB 0.923 19.956 19.000 0.055 0.000 1.280 9 A HN 0.326 nan 8.150 nan 0.000 0.406 10 L N 1.060 122.314 121.223 0.051 0.000 2.401 10 L HA 0.695 5.035 4.340 0.000 0.000 0.266 10 L C -0.475 176.418 176.870 0.039 0.000 0.991 10 L CA -0.572 54.289 54.840 0.035 0.000 0.818 10 L CB 2.770 44.839 42.059 0.016 0.000 1.321 10 L HN 0.767 nan 8.230 nan 0.000 0.413 11 T N 0.548 115.121 114.554 0.031 0.000 2.829 11 T HA 0.585 4.935 4.350 0.000 0.000 0.280 11 T C -0.417 174.296 174.700 0.022 0.000 0.999 11 T CA -0.362 61.760 62.100 0.036 0.000 0.983 11 T CB 2.102 70.993 68.868 0.038 0.000 0.968 11 T HN 0.616 nan 8.240 nan 0.000 0.446 12 T N 1.003 115.571 114.554 0.023 0.000 2.841 12 T HA 0.717 5.067 4.350 0.000 0.000 0.296 12 T C -1.057 173.652 174.700 0.015 0.000 1.166 12 T CA -0.615 61.489 62.100 0.007 0.000 1.007 12 T CB 1.381 70.240 68.868 -0.014 0.000 1.253 12 T HN 0.697 nan 8.240 nan 0.000 0.511 13 S N 2.143 117.844 115.700 0.003 0.000 2.607 13 S HA 0.779 5.249 4.470 0.000 0.000 0.303 13 S C -2.951 171.642 174.600 -0.010 0.000 1.086 13 S CA -1.526 56.678 58.200 0.006 0.000 0.995 13 S CB 1.531 64.736 63.200 0.007 0.000 1.084 13 S HN 0.645 nan 8.310 nan 0.000 0.507 14 P HA 0.231 nan 4.420 nan 0.000 0.264 14 P C 1.011 178.291 177.300 -0.034 0.000 1.193 14 P CA 1.234 64.319 63.100 -0.025 0.000 0.763 14 P CB 0.268 31.954 31.700 -0.023 0.000 0.810 15 G N 2.030 110.800 108.800 -0.049 0.000 2.213 15 G HA2 -0.208 3.752 3.960 0.000 0.000 0.236 15 G HA3 -0.208 3.752 3.960 0.000 0.000 0.236 15 G C 0.087 174.951 174.900 -0.061 0.000 0.991 15 G CA -0.241 44.826 45.100 -0.054 0.000 0.629 15 G HN 0.568 nan 8.290 nan 0.000 0.517 16 E N 0.963 121.128 120.200 -0.059 0.000 2.383 16 E HA 0.443 4.793 4.350 0.000 0.000 0.264 16 E C -0.173 176.376 176.600 -0.086 0.000 1.050 16 E CA 0.282 56.646 56.400 -0.061 0.000 0.896 16 E CB 0.598 30.270 29.700 -0.048 0.000 0.982 16 E HN 0.124 nan 8.360 nan 0.000 0.424 17 T N 2.156 116.661 114.554 -0.083 0.000 2.744 17 T HA 0.362 4.712 4.350 0.000 0.000 0.291 17 T C -0.383 174.257 174.700 -0.099 0.000 0.957 17 T CA -0.668 61.370 62.100 -0.103 0.000 1.002 17 T CB 0.562 69.377 68.868 -0.088 0.000 0.919 17 T HN 0.303 nan 8.240 nan 0.000 0.468 18 V N 1.346 121.184 119.914 -0.128 0.000 3.001 18 V HA 0.897 5.017 4.120 0.000 0.000 0.314 18 V C -0.368 175.639 176.094 -0.144 0.000 1.099 18 V CA -0.848 61.380 62.300 -0.119 0.000 0.989 18 V CB 2.228 33.980 31.823 -0.119 0.000 1.040 18 V HN 0.739 nan 8.190 nan 0.000 0.434 19 T N 4.845 119.331 114.554 -0.114 0.000 2.847 19 T HA 0.627 4.977 4.350 0.000 0.000 0.291 19 T C -0.491 174.155 174.700 -0.091 0.000 0.998 19 T CA -0.336 61.694 62.100 -0.118 0.000 0.967 19 T CB 0.951 69.776 68.868 -0.072 0.000 0.954 19 T HN 0.674 nan 8.240 nan 0.000 0.441 20 L N 3.625 124.764 121.223 -0.140 0.000 2.322 20 L HA 0.700 5.040 4.340 0.000 0.000 0.279 20 L C 0.881 177.809 176.870 0.098 0.000 1.036 20 L CA -0.932 53.889 54.840 -0.032 0.000 0.807 20 L CB 1.379 43.393 42.059 -0.076 0.000 1.226 20 L HN 0.691 nan 8.230 nan 0.000 0.433 21 T N -1.478 113.206 114.554 0.216 0.000 2.932 21 T HA 0.512 4.862 4.350 0.000 0.000 0.289 21 T C -0.653 174.255 174.700 0.346 0.000 1.039 21 T CA -0.751 61.513 62.100 0.274 0.000 1.024 21 T CB 1.983 70.944 68.868 0.155 0.000 1.090 21 T HN 0.678 nan 8.240 nan 0.000 0.496 22 c N 2.558 121.335 118.600 0.296 0.000 2.442 22 c HA 0.669 5.239 4.570 0.000 0.000 0.335 22 c C -0.231 173.934 174.090 0.125 0.000 1.134 22 c CA -0.582 55.848 56.329 0.169 0.000 1.344 22 c CB -0.116 42.433 42.510 0.065 0.000 1.956 22 c HN 1.007 nan 8.230 nan 0.000 0.438 23 R N 3.012 123.576 120.500 0.108 0.000 2.532 23 R HA 0.604 4.944 4.340 0.000 0.000 0.295 23 R C -0.436 175.926 176.300 0.103 0.000 0.968 23 R CA -0.109 56.048 56.100 0.096 0.000 0.916 23 R CB 2.057 32.410 30.300 0.088 0.000 1.124 23 R HN 0.738 nan 8.270 nan 0.000 0.463 24 S N 0.274 116.039 115.700 0.107 0.000 2.451 24 S HA 0.093 4.563 4.470 0.000 0.000 0.301 24 S C 1.104 175.764 174.600 0.100 0.000 1.116 24 S CA -0.613 57.677 58.200 0.150 0.000 1.093 24 S CB 1.361 64.687 63.200 0.210 0.000 1.017 24 S HN 0.691 nan 8.310 nan 0.000 0.482 25 S N 2.703 118.447 115.700 0.074 0.000 2.453 25 S HA -0.088 4.383 4.470 0.000 0.000 0.231 25 S C 1.547 176.157 174.600 0.017 0.000 1.005 25 S CA 1.144 59.364 58.200 0.034 0.000 0.949 25 S CB -0.883 62.325 63.200 0.012 0.000 0.774 25 S HN 0.890 nan 8.310 nan 0.000 0.510 26 T N -2.120 112.445 114.554 0.018 0.000 3.129 26 T HA 0.562 4.912 4.350 0.000 0.000 0.251 26 T C 1.020 175.742 174.700 0.035 0.000 1.117 26 T CA 0.299 62.402 62.100 0.005 0.000 1.034 26 T CB -0.064 68.779 68.868 -0.042 0.000 0.968 26 T HN 0.959 nan 8.240 nan 0.000 0.526 27 G N 0.644 109.477 108.800 0.054 0.000 2.302 27 G HA2 0.429 4.389 3.960 0.000 0.000 0.264 27 G HA3 0.429 4.389 3.960 0.000 0.000 0.264 27 G C -0.889 174.044 174.900 0.054 0.000 1.335 27 G CA -0.520 44.607 45.100 0.046 0.000 0.982 27 G HN 0.666 nan 8.290 nan 0.000 0.473 28 A N -0.830 122.013 122.820 0.038 0.000 2.445 28 A HA 0.580 4.900 4.320 0.000 0.000 0.242 28 A C 0.594 178.192 177.584 0.024 0.000 1.075 28 A CA 0.265 52.320 52.037 0.030 0.000 0.777 28 A CB 0.462 19.472 19.000 0.017 0.000 1.013 28 A HN 1.672 nan 8.150 nan 0.000 0.493 29 V N 2.741 122.666 119.914 0.017 0.000 2.461 29 V HA 0.445 4.565 4.120 0.000 0.000 0.275 29 V C 0.985 177.058 176.094 -0.034 0.000 1.047 29 V CA 0.408 62.699 62.300 -0.016 0.000 0.955 29 V CB 0.692 32.517 31.823 0.004 0.000 0.988 29 V HN 1.160 nan 8.190 nan 0.000 0.471 30 T N 0.238 114.745 114.554 -0.077 0.000 2.905 30 T HA 0.293 4.643 4.350 0.000 0.000 0.283 30 T C 1.343 175.956 174.700 -0.145 0.000 1.031 30 T CA 0.174 62.221 62.100 -0.089 0.000 1.002 30 T CB 1.539 70.354 68.868 -0.088 0.000 1.200 30 T HN 0.719 nan 8.240 nan 0.000 0.560 31 T N -1.107 113.348 114.554 -0.165 0.000 2.881 31 T HA -0.123 4.227 4.350 0.000 0.000 0.270 31 T C 2.078 176.452 174.700 -0.542 0.000 1.068 31 T CA 1.523 63.466 62.100 -0.262 0.000 1.131 31 T CB -1.071 67.676 68.868 -0.201 0.000 0.871 31 T HN 0.821 nan 8.240 nan 0.000 0.479 32 S N 1.439 116.890 115.700 -0.416 0.000 2.555 32 S HA 0.011 4.481 4.470 0.000 0.000 0.230 32 S C 1.524 175.940 174.600 -0.307 0.000 0.978 32 S CA 0.633 58.572 58.200 -0.435 0.000 0.934 32 S CB -0.859 62.252 63.200 -0.149 0.000 0.766 32 S HN 0.701 nan 8.310 nan 0.000 0.533 33 N N 0.145 118.662 118.700 -0.306 0.000 2.412 33 N HA 0.174 4.914 4.740 0.000 0.000 0.184 33 N C -0.846 174.634 175.510 -0.051 0.000 1.101 33 N CA -0.055 52.848 53.050 -0.245 0.000 0.881 33 N CB -0.399 37.886 38.487 -0.337 0.000 0.969 33 N HN 0.365 nan 8.380 nan 0.000 0.459 34 Y N 0.081 120.370 120.300 -0.017 0.000 2.967 34 Y HA -0.306 4.244 4.550 0.001 0.000 0.208 34 Y C 0.502 176.512 175.900 0.184 0.000 1.214 34 Y CA -0.283 57.859 58.100 0.071 0.000 0.915 34 Y CB -2.116 36.377 38.460 0.055 0.000 1.218 34 Y HN 0.065 nan 8.280 nan 0.000 0.472 35 A N 1.600 124.535 122.820 0.191 0.000 2.548 35 A HA 0.206 4.526 4.320 0.000 0.000 0.247 35 A C 0.520 178.202 177.584 0.162 0.000 1.067 35 A CA -0.082 52.043 52.037 0.145 0.000 0.757 35 A CB 0.128 19.180 19.000 0.086 0.000 0.996 35 A HN 0.652 nan 8.150 nan 0.000 0.504 36 N N 0.966 119.677 118.700 0.019 0.000 2.384 36 N HA 0.531 5.271 4.740 0.000 0.000 0.301 36 N C -1.572 173.818 175.510 -0.200 0.000 1.133 36 N CA -0.175 52.864 53.050 -0.018 0.000 0.853 36 N CB 1.448 39.820 38.487 -0.190 0.000 1.241 36 N HN 0.719 nan 8.380 nan 0.000 0.502 37 W N 0.760 122.119 121.300 0.098 0.000 2.785 37 W HA 0.536 5.196 4.660 -0.000 0.000 0.333 37 W C -0.720 175.895 176.519 0.160 0.000 1.062 37 W CA -0.519 56.925 57.345 0.165 0.000 1.233 37 W CB 1.387 30.949 29.460 0.171 0.000 1.413 37 W HN -0.021 nan 8.180 nan 0.000 0.489 38 V N 2.527 122.716 119.914 0.458 0.000 2.789 38 V HA 0.437 4.557 4.120 0.000 0.000 0.311 38 V C -0.605 175.691 176.094 0.337 0.000 1.073 38 V CA -1.189 61.330 62.300 0.366 0.000 0.921 38 V CB 1.848 33.924 31.823 0.422 0.000 1.009 38 V HN 0.518 nan 8.190 nan 0.000 0.426 39 Q N 2.537 122.412 119.800 0.125 0.000 2.312 39 Q HA 0.507 4.847 4.340 0.000 0.000 0.263 39 Q C -0.872 175.040 176.000 -0.146 0.000 0.995 39 Q CA -0.482 55.221 55.803 -0.168 0.000 0.853 39 Q CB 1.991 30.528 28.738 -0.334 0.000 1.300 39 Q HN 0.851 nan 8.270 nan 0.000 0.448 40 E N 3.751 123.777 120.200 -0.290 0.000 2.145 40 E HA 0.280 4.630 4.350 0.000 0.000 0.270 40 E C -1.129 175.228 176.600 -0.405 0.000 0.906 40 E CA -0.661 55.412 56.400 -0.546 0.000 0.761 40 E CB 0.989 30.338 29.700 -0.584 0.000 1.116 40 E HN 0.323 nan 8.360 nan 0.000 0.408 41 K N 4.016 124.195 120.400 -0.368 0.000 2.166 41 K HA 0.457 4.777 4.320 0.000 0.000 0.245 41 K C -2.545 173.906 176.600 -0.249 0.000 0.967 41 K CA -2.339 53.799 56.287 -0.249 0.000 0.863 41 K CB 1.393 33.785 32.500 -0.182 0.000 1.107 41 K HN 0.425 nan 8.250 nan 0.000 0.436 42 P HA -0.071 nan 4.420 nan 0.000 0.264 42 P C -0.535 176.642 177.300 -0.205 0.000 1.179 42 P CA 0.952 63.922 63.100 -0.215 0.000 0.763 42 P CB 0.259 31.846 31.700 -0.188 0.000 0.806 43 D N 1.770 122.013 120.400 -0.262 0.000 2.885 43 D HA -0.163 4.477 4.640 0.000 0.000 0.228 43 D C -0.596 175.637 176.300 -0.111 0.000 1.091 43 D CA 0.466 54.350 54.000 -0.194 0.000 0.763 43 D CB -2.488 38.257 40.800 -0.092 0.000 1.092 43 D HN 0.682 nan 8.370 nan 0.000 0.439 44 H N -1.791 117.229 119.070 -0.082 0.000 2.594 44 H HA -0.217 4.339 4.556 0.000 0.000 0.316 44 H C 0.000 175.293 175.328 -0.059 0.000 1.107 44 H CA 0.950 56.953 56.048 -0.075 0.000 1.133 44 H CB -1.177 28.623 29.762 0.064 0.000 1.459 44 H HN 0.315 nan 8.280 nan 0.000 0.411 45 L N 1.076 122.230 121.223 -0.115 0.000 2.262 45 L HA 0.370 4.710 4.340 0.000 0.000 0.288 45 L C 0.074 176.833 176.870 -0.185 0.000 1.035 45 L CA -0.383 54.425 54.840 -0.053 0.000 0.820 45 L CB 0.393 42.416 42.059 -0.061 0.000 1.204 45 L HN 0.049 nan 8.230 nan 0.000 0.424 46 F N 1.255 121.191 119.950 -0.023 0.000 2.425 46 F HA 0.629 5.156 4.527 -0.000 0.000 0.331 46 F C 0.622 176.400 175.800 -0.037 0.000 1.085 46 F CA -0.448 57.533 58.000 -0.032 0.000 1.028 46 F CB 2.117 41.083 39.000 -0.057 0.000 1.177 46 F HN 0.227 nan 8.300 nan 0.000 0.487 47 T N 0.933 115.575 114.554 0.145 0.000 2.956 47 T HA 0.577 4.927 4.350 0.000 0.000 0.312 47 T C -0.413 174.323 174.700 0.061 0.000 1.151 47 T CA -0.686 61.452 62.100 0.064 0.000 1.024 47 T CB 1.064 69.931 68.868 -0.001 0.000 1.140 47 T HN 0.889 nan 8.240 nan 0.000 0.473 48 G N 2.843 111.668 108.800 0.043 0.000 2.403 48 G HA2 0.509 4.470 3.960 0.000 0.000 0.259 48 G HA3 0.509 4.470 3.960 0.000 0.000 0.259 48 G C 0.570 175.479 174.900 0.014 0.000 1.244 48 G CA -0.375 44.752 45.100 0.046 0.000 0.849 48 G HN 0.740 nan 8.290 nan 0.000 0.532 49 L N 1.828 123.079 121.223 0.045 0.000 2.515 49 L HA 0.386 4.726 4.340 0.000 0.000 0.202 49 L C 0.216 177.128 176.870 0.070 0.000 1.056 49 L CA 0.320 55.148 54.840 -0.018 0.000 0.847 49 L CB 0.115 42.121 42.059 -0.089 0.000 1.131 49 L HN 0.306 nan 8.230 nan 0.000 0.484 50 I N -0.084 120.591 120.570 0.175 0.000 2.569 50 I HA 0.399 4.569 4.170 0.000 0.000 0.290 50 I C 0.197 176.425 176.117 0.185 0.000 1.088 50 I CA -0.223 61.199 61.300 0.203 0.000 1.047 50 I CB 1.391 39.580 38.000 0.315 0.000 1.237 50 I HN -0.033 nan 8.210 nan 0.000 0.421 51 G N 2.702 111.583 108.800 0.135 0.000 2.537 51 G HA2 0.439 4.399 3.960 0.000 0.000 0.297 51 G HA3 0.439 4.399 3.960 0.000 0.000 0.297 51 G C 0.923 175.920 174.900 0.160 0.000 1.310 51 G CA -0.039 45.124 45.100 0.105 0.000 1.027 51 G HN 0.763 nan 8.290 nan 0.000 0.505 52 G N -0.936 107.967 108.800 0.172 0.000 2.509 52 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 52 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 52 G C 0.903 175.989 174.900 0.310 0.000 1.124 52 G CA 0.551 45.832 45.100 0.302 0.000 0.776 52 G HN 0.475 nan 8.290 nan 0.000 0.547 53 N N 0.710 119.533 118.700 0.205 0.000 2.338 53 N HA 0.146 4.887 4.740 0.000 0.000 0.251 53 N C 0.179 175.760 175.510 0.119 0.000 1.199 53 N CA -0.397 52.749 53.050 0.159 0.000 0.879 53 N CB 0.377 38.943 38.487 0.131 0.000 1.159 53 N HN 0.034 nan 8.380 nan 0.000 0.514 54 N N 0.377 119.159 118.700 0.137 0.000 2.741 54 N HA -0.174 4.566 4.740 0.000 0.000 0.251 54 N C -1.196 174.376 175.510 0.103 0.000 1.112 54 N CA 0.709 53.834 53.050 0.126 0.000 0.750 54 N CB -1.750 36.795 38.487 0.097 0.000 1.119 54 N HN 0.565 nan 8.380 nan 0.000 0.561 55 N N 0.657 119.416 118.700 0.099 0.000 2.472 55 N HA 0.231 4.971 4.740 0.000 0.000 0.277 55 N C -0.096 175.461 175.510 0.077 0.000 1.081 55 N CA -0.087 53.009 53.050 0.077 0.000 0.973 55 N CB 1.153 39.677 38.487 0.062 0.000 1.105 55 N HN 0.121 nan 8.380 nan 0.000 0.470 56 R N 1.480 122.022 120.500 0.069 0.000 2.404 56 R HA 0.410 4.750 4.340 0.000 0.000 0.291 56 R C -2.054 174.274 176.300 0.046 0.000 1.025 56 R CA -1.399 54.741 56.100 0.066 0.000 0.991 56 R CB 0.602 30.949 30.300 0.079 0.000 1.053 56 R HN 0.452 nan 8.270 nan 0.000 0.479 57 P HA 0.134 nan 4.420 nan 0.000 0.272 57 P C -2.481 174.834 177.300 0.025 0.000 1.230 57 P CA -1.294 61.819 63.100 0.022 0.000 0.788 57 P CB 0.150 31.858 31.700 0.013 0.000 0.949 58 P HA 0.135 nan 4.420 nan 0.000 0.267 58 P C 0.865 178.178 177.300 0.022 0.000 1.209 58 P CA 1.056 64.168 63.100 0.021 0.000 0.763 58 P CB 0.142 31.851 31.700 0.014 0.000 0.816 59 G N 1.431 110.249 108.800 0.030 0.000 2.213 59 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 59 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 59 G C 0.048 174.976 174.900 0.047 0.000 0.992 59 G CA -0.303 44.816 45.100 0.032 0.000 0.632 59 G HN 0.525 nan 8.290 nan 0.000 0.511 60 V N 2.991 122.936 119.914 0.052 0.000 2.488 60 V HA 0.416 4.536 4.120 0.000 0.000 0.277 60 V C -1.248 174.939 176.094 0.154 0.000 1.046 60 V CA -1.107 61.239 62.300 0.076 0.000 0.986 60 V CB 1.200 33.040 31.823 0.029 0.000 0.989 60 V HN 0.159 nan 8.190 nan 0.000 0.475 61 P HA 0.067 nan 4.420 nan 0.000 0.266 61 P C 0.491 177.921 177.300 0.215 0.000 1.195 61 P CA 0.070 63.310 63.100 0.233 0.000 0.768 61 P CB 0.678 32.538 31.700 0.267 0.000 0.838 62 A N 4.116 126.991 122.820 0.092 0.000 2.172 62 A HA -0.170 4.150 4.320 0.000 0.000 0.216 62 A C 1.879 179.461 177.584 -0.004 0.000 1.154 62 A CA 0.964 53.033 52.037 0.054 0.000 0.701 62 A CB -0.803 18.212 19.000 0.024 0.000 0.789 62 A HN 0.667 nan 8.150 nan 0.000 0.465 63 R N -1.579 118.867 120.500 -0.090 0.000 2.237 63 R HA 0.031 4.371 4.340 0.000 0.000 0.219 63 R C -0.467 175.629 176.300 -0.341 0.000 1.080 63 R CA 0.391 56.340 56.100 -0.251 0.000 0.995 63 R CB -0.489 29.586 30.300 -0.376 0.000 0.875 63 R HN 0.363 nan 8.270 nan 0.000 0.462 64 F N 1.381 121.300 119.950 -0.051 0.000 2.424 64 F HA 0.295 4.821 4.527 -0.000 0.000 0.356 64 F C 0.285 176.039 175.800 -0.077 0.000 1.110 64 F CA -0.278 57.676 58.000 -0.078 0.000 1.161 64 F CB 1.664 40.649 39.000 -0.025 0.000 1.115 64 F HN -0.081 nan 8.300 nan 0.000 0.507 65 S N 2.199 117.918 115.700 0.032 0.000 2.575 65 S HA 0.738 5.208 4.470 0.000 0.000 0.278 65 S C -0.355 174.202 174.600 -0.072 0.000 1.139 65 S CA -0.653 57.545 58.200 -0.004 0.000 0.954 65 S CB 1.279 64.460 63.200 -0.031 0.000 1.054 65 S HN 0.842 nan 8.310 nan 0.000 0.483 66 G N 1.866 110.659 108.800 -0.012 0.000 2.371 66 G HA2 0.691 4.651 3.960 0.000 0.000 0.326 66 G HA3 0.691 4.651 3.960 0.000 0.000 0.326 66 G C -0.489 174.448 174.900 0.062 0.000 1.127 66 G CA -0.268 44.839 45.100 0.011 0.000 0.885 66 G HN 1.172 nan 8.290 nan 0.000 0.477 67 S N 0.340 116.091 115.700 0.085 0.000 2.661 67 S HA 0.655 5.125 4.470 0.000 0.000 0.268 67 S C -1.345 173.317 174.600 0.103 0.000 1.162 67 S CA -0.928 57.317 58.200 0.075 0.000 0.817 67 S CB 1.115 64.334 63.200 0.031 0.000 1.141 67 S HN 0.552 nan 8.310 nan 0.000 0.477 68 L N 1.173 122.437 121.223 0.069 0.000 2.313 68 L HA 0.609 4.949 4.340 0.000 0.000 0.283 68 L C -1.073 175.824 176.870 0.045 0.000 1.013 68 L CA -0.670 54.208 54.840 0.064 0.000 0.816 68 L CB 1.420 43.501 42.059 0.038 0.000 1.236 68 L HN 0.618 nan 8.230 nan 0.000 0.419 69 I N 3.404 124.005 120.570 0.050 0.000 2.405 69 I HA 0.399 4.569 4.170 0.000 0.000 0.280 69 I C 0.957 177.095 176.117 0.034 0.000 1.027 69 I CA -0.125 61.196 61.300 0.035 0.000 1.161 69 I CB 1.220 39.239 38.000 0.033 0.000 1.300 69 I HN 0.898 nan 8.210 nan 0.000 0.463 70 G N 6.088 114.903 108.800 0.025 0.000 2.601 70 G HA2 -0.369 3.591 3.960 0.000 0.000 0.306 70 G HA3 -0.369 3.591 3.960 0.000 0.000 0.306 70 G C 0.530 175.445 174.900 0.024 0.000 1.172 70 G CA 0.673 45.786 45.100 0.022 0.000 0.966 70 G HN 0.761 nan 8.290 nan 0.000 0.542 71 D N 1.592 122.010 120.400 0.030 0.000 2.369 71 D HA 0.187 4.827 4.640 0.000 0.000 0.211 71 D C 0.894 177.220 176.300 0.044 0.000 1.077 71 D CA 1.118 55.136 54.000 0.031 0.000 0.842 71 D CB -0.026 40.792 40.800 0.030 0.000 0.947 71 D HN 0.926 nan 8.370 nan 0.000 0.509 72 K N -0.379 120.055 120.400 0.057 0.000 2.340 72 K HA 0.746 5.066 4.320 0.000 0.000 0.244 72 K C -0.821 175.844 176.600 0.108 0.000 0.973 72 K CA -1.112 55.224 56.287 0.082 0.000 0.828 72 K CB 2.270 34.826 32.500 0.092 0.000 1.226 72 K HN -0.103 nan 8.250 nan 0.000 0.437 73 A N 0.874 123.785 122.820 0.151 0.000 2.302 73 A HA 0.720 5.040 4.320 0.000 0.000 0.285 73 A C -0.704 177.097 177.584 0.361 0.000 1.105 73 A CA -0.333 51.847 52.037 0.239 0.000 0.816 73 A CB 0.659 19.802 19.000 0.238 0.000 1.067 73 A HN 0.941 nan 8.150 nan 0.000 0.489 74 A N 0.566 123.611 122.820 0.374 0.000 2.549 74 A HA 0.636 4.956 4.320 0.000 0.000 0.297 74 A C -1.507 175.994 177.584 -0.137 0.000 1.061 74 A CA -0.404 51.756 52.037 0.205 0.000 0.690 74 A CB 1.264 20.303 19.000 0.066 0.000 1.287 74 A HN 1.617 nan 8.150 nan 0.000 0.402 75 L N 1.419 122.268 121.223 -0.623 0.000 2.325 75 L HA 0.729 5.069 4.340 0.000 0.000 0.281 75 L C -0.475 176.104 176.870 -0.484 0.000 1.004 75 L CA 0.336 54.608 54.840 -0.946 0.000 0.823 75 L CB 1.894 42.895 42.059 -1.765 0.000 1.236 75 L HN 0.647 nan 8.230 nan 0.000 0.415 76 T N 6.509 120.872 114.554 -0.318 0.000 2.771 76 T HA 0.579 4.929 4.350 0.000 0.000 0.281 76 T C -0.084 174.464 174.700 -0.253 0.000 0.982 76 T CA -0.077 61.884 62.100 -0.232 0.000 0.978 76 T CB 0.716 69.492 68.868 -0.154 0.000 0.930 76 T HN 0.405 nan 8.240 nan 0.000 0.447 77 I N 2.759 123.153 120.570 -0.293 0.000 2.359 77 I HA 0.450 4.620 4.170 0.000 0.000 0.284 77 I C 0.442 176.378 176.117 -0.302 0.000 1.018 77 I CA -0.968 60.089 61.300 -0.405 0.000 1.173 77 I CB 1.179 38.906 38.000 -0.455 0.000 1.326 77 I HN 0.647 nan 8.210 nan 0.000 0.462 78 A N 5.505 128.156 122.820 -0.282 0.000 2.923 78 A HA 0.645 4.965 4.320 0.000 0.000 0.306 78 A C 0.798 178.270 177.584 -0.187 0.000 1.542 78 A CA -0.072 51.850 52.037 -0.193 0.000 1.225 78 A CB -0.496 18.417 19.000 -0.146 0.000 1.147 78 A HN 1.084 nan 8.150 nan 0.000 0.542 79 G N 2.111 110.808 108.800 -0.172 0.000 2.859 79 G HA2 0.078 4.038 3.960 0.000 0.000 0.251 79 G HA3 0.078 4.038 3.960 0.000 0.000 0.251 79 G C -0.110 174.690 174.900 -0.165 0.000 0.978 79 G CA -0.359 44.656 45.100 -0.141 0.000 1.270 79 G HN 1.681 nan 8.290 nan 0.000 0.601 80 T N 0.050 114.516 114.554 -0.147 0.000 2.867 80 T HA 0.508 4.858 4.350 0.000 0.000 0.297 80 T C 0.326 174.976 174.700 -0.082 0.000 0.989 80 T CA -0.130 61.890 62.100 -0.133 0.000 1.159 80 T CB 1.896 70.708 68.868 -0.094 0.000 0.928 80 T HN 0.506 nan 8.240 nan 0.000 0.538 81 Q N 2.136 121.897 119.800 -0.065 0.000 2.204 81 Q HA 0.312 4.652 4.340 0.000 0.000 0.254 81 Q C 1.789 177.789 176.000 -0.000 0.000 0.981 81 Q CA -0.384 55.401 55.803 -0.030 0.000 0.897 81 Q CB 1.452 30.179 28.738 -0.019 0.000 1.273 81 Q HN 0.955 nan 8.270 nan 0.000 0.464 82 T N -2.335 112.213 114.554 -0.011 0.000 2.833 82 T HA -0.206 4.144 4.350 0.000 0.000 0.269 82 T C 1.195 175.896 174.700 0.003 0.000 1.054 82 T CA 1.720 63.810 62.100 -0.017 0.000 1.135 82 T CB -0.088 68.746 68.868 -0.057 0.000 0.869 82 T HN 0.760 nan 8.240 nan 0.000 0.466 83 E N 1.287 121.497 120.200 0.016 0.000 2.478 83 E HA -0.112 4.238 4.350 0.000 0.000 0.198 83 E C 0.863 177.522 176.600 0.098 0.000 1.046 83 E CA 0.878 57.298 56.400 0.034 0.000 0.870 83 E CB -0.292 29.429 29.700 0.035 0.000 0.818 83 E HN 0.406 nan 8.360 nan 0.000 0.527 84 D N 1.450 121.939 120.400 0.148 0.000 2.349 84 D HA -0.035 4.605 4.640 0.000 0.000 0.224 84 D C -0.099 176.373 176.300 0.288 0.000 1.029 84 D CA 0.316 54.494 54.000 0.297 0.000 0.879 84 D CB -0.047 40.922 40.800 0.282 0.000 0.906 84 D HN 0.361 nan 8.370 nan 0.000 0.528 85 E N 0.718 121.008 120.200 0.151 0.000 2.328 85 E HA 0.304 4.654 4.350 0.000 0.000 0.265 85 E C -0.465 176.177 176.600 0.070 0.000 1.057 85 E CA -0.237 56.237 56.400 0.124 0.000 0.916 85 E CB 0.267 30.010 29.700 0.073 0.000 0.993 85 E HN 0.146 nan 8.360 nan 0.000 0.446 86 A N 4.030 126.896 122.820 0.076 0.000 2.410 86 A HA 0.414 4.734 4.320 0.000 0.000 0.300 86 A C -1.555 175.948 177.584 -0.134 0.000 1.077 86 A CA -0.865 51.102 52.037 -0.117 0.000 0.610 86 A CB 0.565 19.364 19.000 -0.336 0.000 1.371 86 A HN 0.508 nan 8.150 nan 0.000 0.510 87 I N 0.591 120.987 120.570 -0.290 0.000 2.354 87 I HA 0.468 4.638 4.170 0.000 0.000 0.292 87 I C -1.396 174.417 176.117 -0.506 0.000 0.989 87 I CA -0.348 60.775 61.300 -0.294 0.000 1.188 87 I CB 1.297 39.136 38.000 -0.268 0.000 1.342 87 I HN 0.532 nan 8.210 nan 0.000 0.457 88 Y N 5.828 126.007 120.300 -0.202 0.000 2.331 88 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 88 Y C -0.527 175.334 175.900 -0.065 0.000 0.976 88 Y CA -0.477 57.637 58.100 0.023 0.000 1.137 88 Y CB 0.975 39.561 38.460 0.209 0.000 1.172 88 Y HN 0.316 nan 8.280 nan 0.000 0.478 89 F N 2.738 122.933 119.950 0.409 0.000 2.469 89 F HA 0.560 5.087 4.527 -0.000 0.000 0.332 89 F C 0.160 176.030 175.800 0.116 0.000 1.103 89 F CA -1.088 57.098 58.000 0.309 0.000 0.979 89 F CB 1.097 40.307 39.000 0.350 0.000 1.137 89 F HN 0.510 nan 8.300 nan 0.000 0.463 90 c N 1.404 119.966 118.600 -0.063 0.000 2.397 90 c HA 0.986 5.556 4.570 0.000 0.000 0.343 90 c C -0.262 173.641 174.090 -0.313 0.000 1.188 90 c CA -0.734 55.169 56.329 -0.709 0.000 1.992 90 c CB 0.487 42.201 42.510 -1.326 0.000 2.358 90 c HN 1.052 nan 8.230 nan 0.000 0.518 91 A N 3.380 125.937 122.820 -0.439 0.000 2.398 91 A HA 0.797 5.117 4.320 0.000 0.000 0.301 91 A C -0.987 176.591 177.584 -0.009 0.000 1.041 91 A CA -0.521 51.246 52.037 -0.451 0.000 0.711 91 A CB 0.740 19.081 19.000 -1.097 0.000 1.240 91 A HN 0.999 nan 8.150 nan 0.000 0.420 92 L N 2.254 123.525 121.223 0.080 0.000 2.346 92 L HA 0.489 4.829 4.340 0.000 0.000 0.274 92 L C -0.427 176.303 176.870 -0.234 0.000 1.007 92 L CA -0.572 54.230 54.840 -0.062 0.000 0.818 92 L CB 1.851 43.715 42.059 -0.326 0.000 1.284 92 L HN 0.850 nan 8.230 nan 0.000 0.424 93 W N 3.581 124.380 121.300 -0.835 0.000 2.361 93 W HA 0.336 4.997 4.660 0.002 0.000 0.309 93 W C -1.633 174.361 176.519 -0.876 0.000 1.122 93 W CA -0.475 56.159 57.345 -1.185 0.000 1.208 93 W CB 1.099 29.708 29.460 -1.419 0.000 1.246 93 W HN 0.451 nan 8.180 nan 0.000 0.490 94 Y N 5.395 124.907 120.300 -1.315 0.000 2.747 94 Y HA 0.093 4.643 4.550 -0.000 0.000 0.362 94 Y C 1.214 176.388 175.900 -1.209 0.000 1.026 94 Y CA -0.169 57.297 58.100 -1.058 0.000 1.135 94 Y CB 0.534 38.487 38.460 -0.846 0.000 1.175 94 Y HN 0.613 nan 8.280 nan 0.000 0.643 95 S N 0.475 115.480 115.700 -1.159 0.000 2.083 95 S HA -0.358 4.112 4.470 0.000 0.000 0.220 95 S C 0.886 175.083 174.600 -0.672 0.000 1.119 95 S CA 2.396 60.203 58.200 -0.655 0.000 1.692 95 S CB -0.843 62.217 63.200 -0.234 0.000 2.260 95 S HN 0.868 nan 8.310 nan 0.000 0.584 96 N N 0.911 119.073 118.700 -0.896 0.000 2.193 96 N HA 0.177 4.917 4.740 0.000 0.000 0.236 96 N C -0.449 174.874 175.510 -0.310 0.000 1.347 96 N CA 0.269 53.061 53.050 -0.430 0.000 0.812 96 N CB -0.051 38.399 38.487 -0.062 0.000 1.297 96 N HN 0.844 nan 8.380 nan 0.000 0.499 97 H N -3.313 115.183 119.070 -0.957 0.000 3.060 97 H HA 0.320 4.875 4.556 -0.001 0.000 0.330 97 H C -1.924 173.239 175.328 -0.275 0.000 1.305 97 H CA -0.744 55.110 56.048 -0.323 0.000 1.209 97 H CB -0.121 29.563 29.762 -0.129 0.000 1.913 97 H HN 0.008 nan 8.280 nan 0.000 0.534 98 W N 1.131 122.535 121.300 0.173 0.000 2.512 98 W HA 0.590 5.250 4.660 0.001 0.000 0.335 98 W C -0.520 176.063 176.519 0.106 0.000 1.088 98 W CA -0.736 56.684 57.345 0.125 0.000 1.236 98 W CB 2.125 31.640 29.460 0.093 0.000 1.307 98 W HN 0.386 nan 8.180 nan 0.000 0.567 99 V N 3.627 123.733 119.914 0.321 0.000 2.525 99 V HA 0.347 4.467 4.120 0.000 0.000 0.299 99 V C -0.641 175.535 176.094 0.137 0.000 1.034 99 V CA -1.155 61.311 62.300 0.277 0.000 0.863 99 V CB 0.755 32.770 31.823 0.320 0.000 0.999 99 V HN 0.291 nan 8.190 nan 0.000 0.423 100 F N 2.320 122.374 119.950 0.174 0.000 2.375 100 F HA 0.651 5.179 4.527 0.000 0.000 0.333 100 F C 1.317 177.205 175.800 0.148 0.000 1.104 100 F CA 0.445 58.518 58.000 0.123 0.000 1.149 100 F CB 1.204 40.228 39.000 0.039 0.000 1.190 100 F HN 0.605 nan 8.300 nan 0.000 0.533 101 G N 0.638 109.646 108.800 0.347 0.000 2.621 101 G HA2 0.363 4.323 3.960 0.000 0.000 0.271 101 G HA3 0.363 4.323 3.960 0.000 0.000 0.271 101 G C 0.969 176.099 174.900 0.383 0.000 1.236 101 G CA -0.294 44.972 45.100 0.277 0.000 0.958 101 G HN 0.909 nan 8.290 nan 0.000 0.512 102 G N -1.511 107.460 108.800 0.284 0.000 2.744 102 G HA2 0.476 4.436 3.960 0.000 0.000 0.211 102 G HA3 0.476 4.436 3.960 0.000 0.000 0.211 102 G C 0.963 176.046 174.900 0.305 0.000 1.143 102 G CA 0.926 46.203 45.100 0.295 0.000 0.788 102 G HN 1.953 nan 8.290 nan 0.000 0.534 103 G N -1.410 107.495 108.800 0.174 0.000 2.777 103 G HA2 0.095 4.055 3.960 0.000 0.000 0.686 103 G HA3 0.095 4.055 3.960 0.000 0.000 0.686 103 G C -0.509 174.316 174.900 -0.125 0.000 1.177 103 G CA -0.370 44.540 45.100 -0.316 0.000 0.775 103 G HN 0.601 nan 8.290 nan 0.000 0.613 104 T N 2.100 116.595 114.554 -0.099 0.000 2.815 104 T HA 0.539 4.889 4.350 0.000 0.000 0.289 104 T C 0.551 175.290 174.700 0.064 0.000 1.000 104 T CA -0.609 61.522 62.100 0.051 0.000 0.958 104 T CB 1.367 70.326 68.868 0.151 0.000 0.944 104 T HN 0.745 nan 8.240 nan 0.000 0.442 105 R N 3.081 123.609 120.500 0.047 0.000 2.298 105 R HA 0.474 4.814 4.340 0.000 0.000 0.310 105 R C -0.907 175.465 176.300 0.120 0.000 1.068 105 R CA -0.644 55.496 56.100 0.066 0.000 0.957 105 R CB 0.257 30.586 30.300 0.048 0.000 1.003 105 R HN 0.414 nan 8.270 nan 0.000 0.454 106 L N 4.052 125.385 121.223 0.183 0.000 2.305 106 L HA 0.401 4.741 4.340 0.000 0.000 0.284 106 L C -0.997 175.957 176.870 0.140 0.000 1.013 106 L CA 0.158 55.100 54.840 0.170 0.000 0.819 106 L CB 2.101 44.306 42.059 0.244 0.000 1.227 106 L HN 0.616 nan 8.230 nan 0.000 0.417 107 T N 4.396 119.014 114.554 0.106 0.000 2.794 107 T HA 0.597 4.947 4.350 0.000 0.000 0.280 107 T C -0.741 174.015 174.700 0.094 0.000 0.987 107 T CA -0.366 61.800 62.100 0.110 0.000 0.993 107 T CB 1.469 70.399 68.868 0.104 0.000 0.939 107 T HN 0.321 nan 8.240 nan 0.000 0.449 108 V N 5.337 125.313 119.914 0.103 0.000 2.378 108 V HA 0.406 4.526 4.120 0.000 0.000 0.288 108 V C 0.224 176.379 176.094 0.101 0.000 1.016 108 V CA -0.763 61.583 62.300 0.075 0.000 0.840 108 V CB 0.953 32.805 31.823 0.049 0.000 0.994 108 V HN 0.741 nan 8.190 nan 0.000 0.431 109 L N 3.227 124.505 121.223 0.091 0.000 2.600 109 L HA 0.615 4.955 4.340 0.000 0.000 0.221 109 L C 1.630 178.554 176.870 0.090 0.000 1.197 109 L CA 0.377 55.289 54.840 0.121 0.000 0.838 109 L CB 0.091 42.202 42.059 0.088 0.000 1.474 109 L HN 0.835 nan 8.230 nan 0.000 0.514 110 G N -0.480 108.385 108.800 0.107 0.000 2.168 110 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 110 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 110 G C 0.165 175.089 174.900 0.039 0.000 0.997 110 G CA 0.004 45.146 45.100 0.070 0.000 0.708 110 G HN 0.591 nan 8.290 nan 0.000 0.520 111 Q N 0.765 120.577 119.800 0.019 0.000 2.299 111 Q HA 0.420 4.760 4.340 0.000 0.000 0.246 111 Q C -1.884 174.080 176.000 -0.061 0.000 0.935 111 Q CA -1.490 54.200 55.803 -0.187 0.000 0.887 111 Q CB 0.997 29.339 28.738 -0.660 0.000 1.223 111 Q HN 0.319 nan 8.270 nan 0.000 0.439 112 P HA -0.043 nan 4.420 nan 0.000 0.268 112 P C -0.797 176.616 177.300 0.188 0.000 1.204 112 P CA 0.082 63.213 63.100 0.051 0.000 0.768 112 P CB 0.660 32.365 31.700 0.009 0.000 0.842 113 K N 1.939 122.477 120.400 0.230 0.000 2.401 113 K HA 0.198 4.518 4.320 0.000 0.000 0.278 113 K C -0.330 176.411 176.600 0.235 0.000 1.018 113 K CA 0.031 56.491 56.287 0.287 0.000 0.981 113 K CB 0.203 32.805 32.500 0.171 0.000 0.933 113 K HN 0.404 nan 8.250 nan 0.000 0.477 114 S N 2.262 118.143 115.700 0.302 0.000 2.614 114 S HA 0.256 4.726 4.470 0.000 0.000 0.288 114 S C -1.180 173.533 174.600 0.188 0.000 1.137 114 S CA -0.669 57.654 58.200 0.204 0.000 0.992 114 S CB 1.487 64.797 63.200 0.183 0.000 1.026 114 S HN 0.607 nan 8.310 nan 0.000 0.486 115 S N 5.255 121.017 115.700 0.104 0.000 2.565 115 S HA 0.454 4.924 4.470 0.000 0.000 0.276 115 S C -2.329 172.252 174.600 -0.031 0.000 1.326 115 S CA -0.845 57.374 58.200 0.032 0.000 1.045 115 S CB 0.654 63.868 63.200 0.024 0.000 0.918 115 S HN 0.658 nan 8.310 nan 0.000 0.505 116 P HA 0.092 nan 4.420 nan 0.000 0.271 116 P C -0.905 176.370 177.300 -0.043 0.000 1.216 116 P CA -0.235 62.813 63.100 -0.086 0.000 0.776 116 P CB 0.719 32.231 31.700 -0.313 0.000 0.881 117 S N 2.352 118.056 115.700 0.007 0.000 2.448 117 S HA 0.380 4.850 4.470 0.000 0.000 0.320 117 S C -0.403 174.182 174.600 -0.024 0.000 1.071 117 S CA -0.611 57.584 58.200 -0.009 0.000 1.113 117 S CB -0.176 63.031 63.200 0.012 0.000 0.972 117 S HN 0.181 nan 8.310 nan 0.000 0.465 118 V N 4.973 124.848 119.914 -0.065 0.000 2.532 118 V HA 0.627 4.747 4.120 0.000 0.000 0.295 118 V C 0.062 176.084 176.094 -0.120 0.000 1.041 118 V CA -0.590 61.653 62.300 -0.096 0.000 0.926 118 V CB 1.945 33.686 31.823 -0.136 0.000 0.992 118 V HN 0.902 nan 8.190 nan 0.000 0.457 119 T N 5.267 119.732 114.554 -0.148 0.000 2.928 119 T HA 0.523 4.873 4.350 0.000 0.000 0.296 119 T C -1.030 173.478 174.700 -0.320 0.000 1.000 119 T CA -0.321 61.616 62.100 -0.272 0.000 0.989 119 T CB 1.497 70.166 68.868 -0.332 0.000 1.005 119 T HN 0.405 nan 8.240 nan 0.000 0.442 120 L N 3.945 124.966 121.223 -0.337 0.000 2.296 120 L HA 0.719 5.060 4.340 0.000 0.000 0.286 120 L C -1.608 175.106 176.870 -0.260 0.000 1.023 120 L CA -0.715 54.010 54.840 -0.191 0.000 0.812 120 L CB 0.252 42.267 42.059 -0.073 0.000 1.223 120 L HN 0.579 nan 8.230 nan 0.000 0.421 121 F N 6.584 126.559 119.950 0.043 0.000 2.436 121 F HA 0.615 5.142 4.527 0.000 0.000 0.340 121 F C -1.834 173.955 175.800 -0.018 0.000 1.113 121 F CA -1.652 56.359 58.000 0.017 0.000 1.022 121 F CB 1.523 40.525 39.000 0.003 0.000 1.128 121 F HN 0.443 nan 8.300 nan 0.000 0.466 122 P HA 0.233 nan 4.420 nan 0.000 0.278 122 P C -2.701 174.456 177.300 -0.238 0.000 1.258 122 P CA -1.637 61.397 63.100 -0.111 0.000 0.811 122 P CB 0.516 32.227 31.700 0.018 0.000 1.063 123 P HA 0.052 nan 4.420 nan 0.000 0.274 123 P C 0.079 177.204 177.300 -0.291 0.000 1.237 123 P CA -0.033 62.803 63.100 -0.440 0.000 0.793 123 P CB 0.409 31.713 31.700 -0.660 0.000 0.977 124 S N -0.072 115.518 115.700 -0.185 0.000 2.603 124 S HA 0.098 4.569 4.470 0.000 0.000 0.268 124 S C 1.487 176.029 174.600 -0.098 0.000 1.317 124 S CA 0.076 58.210 58.200 -0.110 0.000 1.012 124 S CB 0.210 63.360 63.200 -0.082 0.000 0.926 124 S HN 0.545 nan 8.310 nan 0.000 0.539 125 S N 0.472 116.144 115.700 -0.045 0.000 2.423 125 S HA -0.104 4.366 4.470 0.000 0.000 0.231 125 S C 1.315 175.901 174.600 -0.023 0.000 1.014 125 S CA 0.870 59.059 58.200 -0.017 0.000 0.965 125 S CB -0.710 62.497 63.200 0.011 0.000 0.785 125 S HN 0.827 nan 8.310 nan 0.000 0.495 126 E N 0.858 121.038 120.200 -0.033 0.000 2.152 126 E HA -0.053 4.298 4.350 0.000 0.000 0.192 126 E C 2.170 178.744 176.600 -0.042 0.000 0.983 126 E CA 0.748 57.129 56.400 -0.032 0.000 0.818 126 E CB -0.042 29.639 29.700 -0.033 0.000 0.758 126 E HN 0.479 nan 8.360 nan 0.000 0.467 127 E N 0.756 120.917 120.200 -0.065 0.000 2.072 127 E HA -0.134 4.216 4.350 0.000 0.000 0.191 127 E C 2.058 178.618 176.600 -0.066 0.000 0.985 127 E CA 0.729 57.082 56.400 -0.079 0.000 0.801 127 E CB -0.005 29.621 29.700 -0.122 0.000 0.750 127 E HN 0.292 nan 8.360 nan 0.000 0.452 128 L N 0.620 121.804 121.223 -0.064 0.000 2.456 128 L HA -0.115 4.225 4.340 0.000 0.000 0.224 128 L C 1.897 178.766 176.870 -0.001 0.000 1.148 128 L CA 0.730 55.555 54.840 -0.026 0.000 0.825 128 L CB -0.215 41.845 42.059 0.002 0.000 0.937 128 L HN 0.018 nan 8.230 nan 0.000 0.450 129 E N -0.581 119.614 120.200 -0.009 0.000 2.481 129 E HA -0.074 4.276 4.350 0.000 0.000 0.195 129 E C 1.488 178.085 176.600 -0.006 0.000 1.047 129 E CA 1.005 57.404 56.400 -0.002 0.000 0.867 129 E CB 0.233 29.930 29.700 -0.004 0.000 0.858 129 E HN 0.466 nan 8.360 nan 0.000 0.513 130 T N -2.209 112.337 114.554 -0.013 0.000 3.129 130 T HA 0.112 4.463 4.350 0.000 0.000 0.267 130 T C 0.365 175.058 174.700 -0.010 0.000 1.018 130 T CA -0.441 61.650 62.100 -0.015 0.000 0.903 130 T CB 0.081 68.934 68.868 -0.025 0.000 1.067 130 T HN -0.078 nan 8.240 nan 0.000 0.549 131 N N 0.799 119.498 118.700 -0.001 0.000 2.714 131 N HA -0.137 4.603 4.740 0.000 0.000 0.250 131 N C -0.600 174.913 175.510 0.005 0.000 1.117 131 N CA 0.995 54.051 53.050 0.011 0.000 0.719 131 N CB -1.058 37.438 38.487 0.014 0.000 1.081 131 N HN 0.650 nan 8.380 nan 0.000 0.557 132 K N -0.367 120.024 120.400 -0.016 0.000 2.375 132 K HA 0.812 5.133 4.320 0.000 0.000 0.249 132 K C -0.974 175.584 176.600 -0.070 0.000 0.942 132 K CA -0.566 55.702 56.287 -0.033 0.000 0.806 132 K CB 2.060 34.535 32.500 -0.042 0.000 1.227 132 K HN 0.089 nan 8.250 nan 0.000 0.430 133 A N 1.614 124.380 122.820 -0.090 0.000 2.385 133 A HA 0.470 4.790 4.320 0.000 0.000 0.290 133 A C -1.082 176.391 177.584 -0.185 0.000 1.094 133 A CA -0.614 51.309 52.037 -0.189 0.000 0.729 133 A CB 1.251 20.119 19.000 -0.220 0.000 1.194 133 A HN 0.522 nan 8.150 nan 0.000 0.442 134 T N 3.111 117.551 114.554 -0.190 0.000 2.770 134 T HA 0.531 4.881 4.350 0.000 0.000 0.283 134 T C -0.549 174.078 174.700 -0.122 0.000 0.988 134 T CA -0.240 61.788 62.100 -0.120 0.000 0.957 134 T CB 0.665 69.509 68.868 -0.040 0.000 0.930 134 T HN 0.362 nan 8.240 nan 0.000 0.443 135 L N 3.896 125.050 121.223 -0.115 0.000 2.264 135 L HA 0.496 4.836 4.340 0.000 0.000 0.289 135 L C -0.186 176.788 176.870 0.173 0.000 1.044 135 L CA -0.382 54.452 54.840 -0.011 0.000 0.807 135 L CB 1.333 43.382 42.059 -0.017 0.000 1.192 135 L HN 0.421 nan 8.230 nan 0.000 0.425 136 V N 2.300 122.361 119.914 0.245 0.000 2.398 136 V HA 0.351 4.471 4.120 0.000 0.000 0.286 136 V C -0.345 175.915 176.094 0.277 0.000 1.026 136 V CA -0.625 61.791 62.300 0.193 0.000 0.868 136 V CB 1.666 33.573 31.823 0.141 0.000 0.982 136 V HN 0.870 nan 8.190 nan 0.000 0.443 137 c N 5.752 124.440 118.600 0.146 0.000 2.291 137 c HA 0.694 5.264 4.570 0.000 0.000 0.322 137 c C 0.718 174.788 174.090 -0.032 0.000 1.205 137 c CA -0.322 56.014 56.329 0.013 0.000 1.495 137 c CB -0.084 42.303 42.510 -0.205 0.000 2.127 137 c HN 1.044 nan 8.230 nan 0.000 0.452 138 T N 3.948 118.521 114.554 0.032 0.000 2.882 138 T HA 0.737 5.087 4.350 0.000 0.000 0.287 138 T C -0.606 174.105 174.700 0.019 0.000 0.992 138 T CA -0.443 61.690 62.100 0.054 0.000 1.076 138 T CB 0.837 69.803 68.868 0.164 0.000 0.961 138 T HN 0.565 nan 8.240 nan 0.000 0.490 139 I N 3.115 123.721 120.570 0.061 0.000 2.468 139 I HA 0.447 4.617 4.170 0.000 0.000 0.285 139 I C 0.400 176.656 176.117 0.231 0.000 1.039 139 I CA -0.708 60.643 61.300 0.085 0.000 1.074 139 I CB 2.229 40.240 38.000 0.019 0.000 1.228 139 I HN 0.976 nan 8.210 nan 0.000 0.436 140 T N -0.419 114.252 114.554 0.195 0.000 2.888 140 T HA 0.407 4.757 4.350 0.000 0.000 0.288 140 T C -0.115 174.707 174.700 0.203 0.000 1.063 140 T CA -0.700 61.510 62.100 0.183 0.000 1.010 140 T CB 1.674 70.594 68.868 0.088 0.000 1.214 140 T HN 0.617 nan 8.240 nan 0.000 0.533 141 D N 0.417 120.871 120.400 0.090 0.000 2.701 141 D HA -0.145 4.495 4.640 0.000 0.000 0.235 141 D C -0.357 176.023 176.300 0.133 0.000 1.155 141 D CA 0.949 54.987 54.000 0.064 0.000 0.649 141 D CB -1.497 39.334 40.800 0.051 0.000 1.050 141 D HN 0.643 nan 8.370 nan 0.000 0.425 142 F N -1.067 118.895 119.950 0.020 0.000 2.492 142 F HA 0.708 5.235 4.527 0.000 0.000 0.327 142 F C -0.627 175.290 175.800 0.196 0.000 1.079 142 F CA -1.397 56.567 58.000 -0.059 0.000 0.967 142 F CB 1.435 40.183 39.000 -0.420 0.000 1.169 142 F HN -0.111 nan 8.300 nan 0.000 0.472 143 Y N 2.818 123.296 120.300 0.296 0.000 2.441 143 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 143 Y C -3.059 173.094 175.900 0.421 0.000 1.061 143 Y CA -2.645 55.644 58.100 0.315 0.000 1.032 143 Y CB 2.491 41.078 38.460 0.212 0.000 1.266 143 Y HN 0.441 nan 8.280 nan 0.000 0.441 144 P HA 0.206 nan 4.420 nan 0.000 0.272 144 P C 0.014 177.113 177.300 -0.334 0.000 1.240 144 P CA 0.021 62.607 63.100 -0.857 0.000 0.791 144 P CB 0.825 32.165 31.700 -0.600 0.000 0.978 145 G N 0.580 108.888 108.800 -0.820 0.000 3.392 145 G HA2 0.261 4.221 3.960 0.000 0.000 0.247 145 G HA3 0.261 4.221 3.960 0.000 0.000 0.247 145 G C -0.516 174.249 174.900 -0.225 0.000 1.161 145 G CA 0.249 44.788 45.100 -0.934 0.000 1.739 145 G HN 0.435 nan 8.290 nan 0.000 0.619 146 V N 0.398 120.322 119.914 0.017 0.000 2.525 146 V HA 0.733 4.853 4.120 0.000 0.000 0.299 146 V C -1.146 174.971 176.094 0.039 0.000 1.034 146 V CA -0.630 61.672 62.300 0.004 0.000 0.863 146 V CB 2.006 33.784 31.823 -0.076 0.000 0.999 146 V HN 0.041 nan 8.190 nan 0.000 0.423 147 V N 5.500 125.398 119.914 -0.026 0.000 3.012 147 V HA 0.783 4.903 4.120 0.000 0.000 0.307 147 V C -0.318 175.723 176.094 -0.089 0.000 1.166 147 V CA 0.083 62.302 62.300 -0.135 0.000 0.974 147 V CB 3.083 34.632 31.823 -0.457 0.000 1.040 147 V HN 1.077 nan 8.190 nan 0.000 0.428 148 T N 1.902 116.399 114.554 -0.095 0.000 2.841 148 T HA 0.823 5.174 4.350 0.000 0.000 0.283 148 T C -1.065 173.584 174.700 -0.086 0.000 1.000 148 T CA -0.669 61.395 62.100 -0.061 0.000 0.977 148 T CB 1.601 70.444 68.868 -0.043 0.000 0.979 148 T HN 0.471 nan 8.240 nan 0.000 0.446 149 V N 3.174 123.053 119.914 -0.058 0.000 2.448 149 V HA 0.511 4.631 4.120 0.000 0.000 0.295 149 V C -0.856 175.212 176.094 -0.044 0.000 1.025 149 V CA -0.782 61.457 62.300 -0.101 0.000 0.859 149 V CB 1.659 33.425 31.823 -0.094 0.000 0.988 149 V HN 0.961 nan 8.190 nan 0.000 0.431 150 D N 3.245 123.580 120.400 -0.109 0.000 2.505 150 D HA 0.401 5.041 4.640 0.000 0.000 0.249 150 D C -1.123 175.151 176.300 -0.044 0.000 1.082 150 D CA -0.140 53.854 54.000 -0.010 0.000 0.839 150 D CB 2.238 43.029 40.800 -0.014 0.000 1.317 150 D HN 0.455 nan 8.370 nan 0.000 0.497 151 W N 1.488 122.797 121.300 0.015 0.000 2.573 151 W HA 0.399 5.059 4.660 -0.000 0.000 0.326 151 W C 0.396 176.929 176.519 0.023 0.000 1.049 151 W CA -0.685 56.679 57.345 0.032 0.000 1.220 151 W CB 1.712 31.204 29.460 0.053 0.000 1.373 151 W HN -0.090 nan 8.180 nan 0.000 0.507 152 K N 1.884 122.460 120.400 0.293 0.000 2.427 152 K HA 0.600 4.920 4.320 0.000 0.000 0.252 152 K C -1.550 175.111 176.600 0.102 0.000 0.931 152 K CA -1.087 55.286 56.287 0.142 0.000 0.793 152 K CB 2.802 35.339 32.500 0.061 0.000 1.211 152 K HN 0.243 nan 8.250 nan 0.000 0.426 153 V N 4.095 123.994 119.914 -0.025 0.000 2.350 153 V HA 0.211 4.331 4.120 0.000 0.000 0.285 153 V C -0.591 175.344 176.094 -0.266 0.000 1.014 153 V CA 0.019 62.180 62.300 -0.231 0.000 0.831 153 V CB 0.806 32.457 31.823 -0.288 0.000 1.000 153 V HN 0.910 nan 8.190 nan 0.000 0.433 154 D N 4.736 124.974 120.400 -0.270 0.000 2.880 154 D HA -0.197 4.443 4.640 0.000 0.000 0.198 154 D C 1.148 177.395 176.300 -0.089 0.000 1.059 154 D CA 2.326 56.228 54.000 -0.164 0.000 1.019 154 D CB -1.280 39.444 40.800 -0.126 0.000 1.112 154 D HN 1.490 nan 8.370 nan 0.000 0.424 155 G N -1.767 106.988 108.800 -0.075 0.000 2.705 155 G HA2 -0.120 3.840 3.960 0.000 0.000 0.193 155 G HA3 -0.120 3.840 3.960 0.000 0.000 0.193 155 G C 0.277 175.159 174.900 -0.029 0.000 1.015 155 G CA 0.583 45.659 45.100 -0.040 0.000 0.743 155 G HN 0.883 nan 8.290 nan 0.000 0.476 156 T N 1.386 115.914 114.554 -0.044 0.000 2.832 156 T HA 0.605 4.955 4.350 0.000 0.000 0.296 156 T C -2.578 172.117 174.700 -0.009 0.000 0.968 156 T CA -1.367 60.717 62.100 -0.028 0.000 1.107 156 T CB 2.007 70.852 68.868 -0.039 0.000 0.916 156 T HN 0.091 nan 8.240 nan 0.000 0.517 157 P HA 0.360 nan 4.420 nan 0.000 0.275 157 P C -0.715 176.609 177.300 0.040 0.000 1.227 157 P CA -0.612 62.513 63.100 0.041 0.000 0.781 157 P CB 0.742 32.464 31.700 0.036 0.000 0.906 158 V N 0.109 120.064 119.914 0.068 0.000 2.604 158 V HA 0.486 4.606 4.120 0.000 0.000 0.305 158 V C 0.442 176.572 176.094 0.060 0.000 1.043 158 V CA -0.349 61.979 62.300 0.047 0.000 0.888 158 V CB 1.536 33.377 31.823 0.029 0.000 0.995 158 V HN 0.452 nan 8.190 nan 0.000 0.429 159 T N 1.291 115.867 114.554 0.038 0.000 3.000 159 T HA 0.121 4.471 4.350 0.000 0.000 0.248 159 T C 0.686 175.399 174.700 0.020 0.000 1.034 159 T CA 0.416 62.541 62.100 0.041 0.000 1.060 159 T CB 0.187 69.077 68.868 0.036 0.000 0.983 159 T HN 0.762 nan 8.240 nan 0.000 0.482 160 Q N 0.537 120.341 119.800 0.006 0.000 2.293 160 Q HA 0.414 4.755 4.340 0.000 0.000 0.251 160 Q C 1.044 177.024 176.000 -0.033 0.000 0.930 160 Q CA 0.603 56.403 55.803 -0.006 0.000 0.893 160 Q CB 0.598 29.336 28.738 0.000 0.000 1.215 160 Q HN 0.458 nan 8.270 nan 0.000 0.425 161 G N 2.831 111.607 108.800 -0.040 0.000 2.217 161 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 161 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 161 G C 0.088 174.919 174.900 -0.115 0.000 0.990 161 G CA 0.409 45.464 45.100 -0.075 0.000 0.627 161 G HN 0.674 nan 8.290 nan 0.000 0.522 162 M N -0.485 119.056 119.600 -0.100 0.000 2.264 162 M HA 0.908 5.388 4.480 0.000 0.000 0.352 162 M C -0.575 175.748 176.300 0.039 0.000 1.173 162 M CA -0.592 54.655 55.300 -0.089 0.000 1.075 162 M CB 1.952 34.498 32.600 -0.089 0.000 1.621 162 M HN -0.041 nan 8.290 nan 0.000 0.457 163 E N 1.898 122.167 120.200 0.115 0.000 2.274 163 E HA 0.516 4.866 4.350 0.000 0.000 0.269 163 E C -1.709 175.051 176.600 0.267 0.000 0.891 163 E CA -0.230 56.268 56.400 0.163 0.000 0.784 163 E CB 2.338 32.111 29.700 0.122 0.000 1.225 163 E HN 0.810 nan 8.360 nan 0.000 0.412 164 T N 2.412 117.095 114.554 0.215 0.000 2.863 164 T HA 0.532 4.882 4.350 0.000 0.000 0.285 164 T C -0.239 174.567 174.700 0.176 0.000 1.009 164 T CA -0.854 61.372 62.100 0.210 0.000 0.989 164 T CB 1.313 70.285 68.868 0.173 0.000 1.004 164 T HN 0.538 nan 8.240 nan 0.000 0.455 165 T N 1.305 115.969 114.554 0.183 0.000 2.849 165 T HA 0.395 4.745 4.350 0.000 0.000 0.284 165 T C 0.011 174.796 174.700 0.142 0.000 1.004 165 T CA -0.963 61.234 62.100 0.162 0.000 1.021 165 T CB 0.658 69.631 68.868 0.175 0.000 1.013 165 T HN 0.307 nan 8.240 nan 0.000 0.527 166 Q N 1.373 121.251 119.800 0.129 0.000 2.299 166 Q HA 0.333 4.673 4.340 0.000 0.000 0.246 166 Q C -2.316 173.779 176.000 0.159 0.000 0.935 166 Q CA -1.825 54.053 55.803 0.125 0.000 0.887 166 Q CB 0.903 29.703 28.738 0.103 0.000 1.223 166 Q HN 0.535 nan 8.270 nan 0.000 0.439 167 P HA 0.056 nan 4.420 nan 0.000 0.271 167 P C -1.020 176.451 177.300 0.286 0.000 1.216 167 P CA 0.128 63.382 63.100 0.256 0.000 0.771 167 P CB 0.765 32.600 31.700 0.225 0.000 0.864 168 S N 1.386 117.237 115.700 0.251 0.000 2.595 168 S HA 0.502 4.972 4.470 0.000 0.000 0.281 168 S C -0.616 173.919 174.600 -0.108 0.000 1.117 168 S CA -1.144 57.127 58.200 0.119 0.000 0.873 168 S CB 1.517 64.740 63.200 0.040 0.000 1.108 168 S HN 0.140 nan 8.310 nan 0.000 0.477 169 K N 1.232 121.434 120.400 -0.330 0.000 2.355 169 K HA 0.202 4.522 4.320 0.000 0.000 0.270 169 K C 0.271 176.708 176.600 -0.271 0.000 1.003 169 K CA -0.059 55.936 56.287 -0.486 0.000 0.957 169 K CB 0.376 32.597 32.500 -0.466 0.000 0.939 169 K HN 0.616 nan 8.250 nan 0.000 0.482 170 Q N -0.132 119.511 119.800 -0.263 0.000 2.166 170 Q HA 0.089 4.429 4.340 0.000 0.000 0.226 170 Q C 1.255 177.171 176.000 -0.140 0.000 0.989 170 Q CA -0.392 55.318 55.803 -0.156 0.000 0.966 170 Q CB 1.129 29.791 28.738 -0.127 0.000 1.173 170 Q HN 0.749 nan 8.270 nan 0.000 0.509 171 S N -0.124 115.519 115.700 -0.095 0.000 2.474 171 S HA -0.125 4.346 4.470 0.000 0.000 0.235 171 S C 0.849 175.400 174.600 -0.082 0.000 0.997 171 S CA 1.324 59.476 58.200 -0.080 0.000 0.949 171 S CB -0.325 62.842 63.200 -0.055 0.000 0.766 171 S HN 0.714 nan 8.310 nan 0.000 0.517 172 N N 1.012 119.660 118.700 -0.088 0.000 2.273 172 N HA 0.192 4.932 4.740 0.000 0.000 0.231 172 N C 0.294 175.740 175.510 -0.107 0.000 1.134 172 N CA -0.161 52.840 53.050 -0.081 0.000 0.856 172 N CB -0.685 37.768 38.487 -0.057 0.000 1.068 172 N HN 0.296 nan 8.380 nan 0.000 0.510 173 N N -0.698 117.914 118.700 -0.147 0.000 2.936 173 N HA -0.186 4.554 4.740 0.000 0.000 0.236 173 N C -0.818 174.558 175.510 -0.222 0.000 0.930 173 N CA 1.028 53.964 53.050 -0.191 0.000 0.966 173 N CB -0.594 37.800 38.487 -0.156 0.000 1.090 173 N HN 0.555 nan 8.380 nan 0.000 0.592 174 K N -0.463 119.833 120.400 -0.175 0.000 2.148 174 K HA 0.376 4.696 4.320 0.000 0.000 0.239 174 K C -0.270 176.150 176.600 -0.299 0.000 1.018 174 K CA -0.324 55.904 56.287 -0.099 0.000 0.923 174 K CB 0.471 32.955 32.500 -0.026 0.000 1.117 174 K HN -0.024 nan 8.250 nan 0.000 0.477 175 Y N 0.697 120.740 120.300 -0.428 0.000 2.453 175 Y HA 0.384 4.934 4.550 -0.000 0.000 0.326 175 Y C 0.345 175.740 175.900 -0.843 0.000 1.186 175 Y CA -0.854 56.812 58.100 -0.724 0.000 1.200 175 Y CB 1.396 39.209 38.460 -1.079 0.000 1.247 175 Y HN 0.453 nan 8.280 nan 0.000 0.482 176 M N 1.323 120.760 119.600 -0.272 0.000 2.619 176 M HA 1.026 5.506 4.480 0.000 0.000 0.297 176 M C -1.561 174.867 176.300 0.213 0.000 1.229 176 M CA -0.835 54.481 55.300 0.026 0.000 0.860 176 M CB 2.889 35.507 32.600 0.029 0.000 1.741 176 M HN 0.633 nan 8.290 nan 0.000 0.462 177 A N 0.877 123.883 122.820 0.309 0.000 2.586 177 A HA 0.856 5.177 4.320 0.000 0.000 0.291 177 A C -1.305 176.371 177.584 0.154 0.000 1.062 177 A CA -0.210 51.979 52.037 0.253 0.000 0.666 177 A CB 1.426 20.625 19.000 0.332 0.000 1.281 177 A HN 1.321 nan 8.150 nan 0.000 0.421 178 S N -0.297 115.466 115.700 0.105 0.000 2.546 178 S HA 0.871 5.341 4.470 0.000 0.000 0.274 178 S C -0.678 173.899 174.600 -0.038 0.000 1.121 178 S CA -0.197 57.996 58.200 -0.013 0.000 0.887 178 S CB 1.694 64.860 63.200 -0.058 0.000 1.094 178 S HN 1.896 nan 8.310 nan 0.000 0.474 179 S N 0.719 116.335 115.700 -0.140 0.000 2.536 179 S HA 0.792 5.262 4.470 0.000 0.000 0.287 179 S C -2.011 172.564 174.600 -0.042 0.000 1.101 179 S CA -0.535 57.709 58.200 0.075 0.000 0.950 179 S CB 0.687 64.068 63.200 0.301 0.000 1.056 179 S HN 0.641 nan 8.310 nan 0.000 0.481 180 Y N 2.137 122.607 120.300 0.283 0.000 2.499 180 Y HA 0.728 5.278 4.550 0.000 0.000 0.347 180 Y C -0.591 175.156 175.900 -0.254 0.000 0.987 180 Y CA -0.994 57.152 58.100 0.077 0.000 1.044 180 Y CB 1.763 40.232 38.460 0.016 0.000 1.245 180 Y HN 0.534 nan 8.280 nan 0.000 0.461 181 L N 2.378 123.372 121.223 -0.383 0.000 2.415 181 L HA 0.578 4.918 4.340 0.000 0.000 0.268 181 L C -0.923 175.768 176.870 -0.299 0.000 0.984 181 L CA -0.144 54.318 54.840 -0.630 0.000 0.853 181 L CB 1.469 42.721 42.059 -1.345 0.000 1.215 181 L HN 0.648 nan 8.230 nan 0.000 0.419 182 T N 6.168 120.617 114.554 -0.175 0.000 2.743 182 T HA 0.639 4.989 4.350 0.000 0.000 0.292 182 T C -0.038 174.614 174.700 -0.079 0.000 0.972 182 T CA -0.180 61.854 62.100 -0.109 0.000 0.967 182 T CB 0.454 69.275 68.868 -0.078 0.000 0.926 182 T HN 0.394 nan 8.240 nan 0.000 0.459 183 L N 2.036 123.226 121.223 -0.055 0.000 2.235 183 L HA 0.685 5.025 4.340 0.000 0.000 0.260 183 L C 0.991 177.877 176.870 0.027 0.000 1.025 183 L CA -1.322 53.525 54.840 0.013 0.000 0.836 183 L CB 1.595 43.702 42.059 0.079 0.000 1.395 183 L HN 0.577 nan 8.230 nan 0.000 0.443 184 T N -2.620 111.976 114.554 0.070 0.000 2.874 184 T HA 0.442 4.792 4.350 0.000 0.000 0.281 184 T C 0.906 175.675 174.700 0.115 0.000 0.994 184 T CA -0.098 62.043 62.100 0.068 0.000 1.015 184 T CB 1.613 70.521 68.868 0.067 0.000 1.028 184 T HN 0.634 nan 8.240 nan 0.000 0.523 185 A N 1.196 124.074 122.820 0.097 0.000 1.972 185 A HA -0.046 4.274 4.320 0.000 0.000 0.219 185 A C 2.472 180.169 177.584 0.189 0.000 1.169 185 A CA 1.019 53.146 52.037 0.150 0.000 0.635 185 A CB -0.674 18.383 19.000 0.096 0.000 0.810 185 A HN 0.921 nan 8.150 nan 0.000 0.446 186 R N -0.209 120.367 120.500 0.127 0.000 2.066 186 R HA -0.027 4.313 4.340 0.000 0.000 0.232 186 R C 2.427 178.798 176.300 0.117 0.000 1.131 186 R CA 1.274 57.432 56.100 0.097 0.000 0.955 186 R CB -0.566 29.773 30.300 0.066 0.000 0.851 186 R HN 0.438 nan 8.270 nan 0.000 0.432 187 A N 1.528 124.450 122.820 0.169 0.000 1.969 187 A HA -0.169 4.151 4.320 0.000 0.000 0.218 187 A C 1.891 179.698 177.584 0.371 0.000 1.169 187 A CA 0.935 53.123 52.037 0.252 0.000 0.635 187 A CB -0.919 18.241 19.000 0.267 0.000 0.810 187 A HN 0.663 nan 8.150 nan 0.000 0.445 188 W N 0.933 122.325 121.300 0.154 0.000 2.381 188 W HA -0.136 4.524 4.660 0.000 0.000 0.301 188 W C 1.510 178.128 176.519 0.165 0.000 1.205 188 W CA 1.733 59.153 57.345 0.125 0.000 1.285 188 W CB -0.134 29.310 29.460 -0.027 0.000 1.133 188 W HN 0.518 nan 8.180 nan 0.000 0.521 189 E N 0.139 120.329 120.200 -0.017 0.000 2.208 189 E HA -0.200 4.150 4.350 0.000 0.000 0.193 189 E C 2.095 178.614 176.600 -0.135 0.000 0.988 189 E CA 0.786 57.110 56.400 -0.127 0.000 0.828 189 E CB -0.096 29.604 29.700 0.000 0.000 0.763 189 E HN 0.030 nan 8.360 nan 0.000 0.478 190 R N 0.065 120.499 120.500 -0.110 0.000 2.090 190 R HA 0.013 4.353 4.340 0.000 0.000 0.228 190 R C 0.798 176.868 176.300 -0.382 0.000 1.110 190 R CA 0.971 56.920 56.100 -0.251 0.000 0.973 190 R CB 0.117 30.223 30.300 -0.324 0.000 0.869 190 R HN 0.169 nan 8.270 nan 0.000 0.440 191 H N -1.769 117.274 119.070 -0.044 0.000 2.517 191 H HA 0.226 4.782 4.556 0.000 0.000 0.346 191 H C 0.591 175.811 175.328 -0.180 0.000 1.222 191 H CA 0.412 56.378 56.048 -0.137 0.000 1.314 191 H CB 1.874 31.482 29.762 -0.256 0.000 1.609 191 H HN 0.126 nan 8.280 nan 0.000 0.571 192 S N -0.764 114.882 115.700 -0.090 0.000 2.578 192 S HA 0.125 4.595 4.470 0.000 0.000 0.228 192 S C 0.524 175.060 174.600 -0.107 0.000 1.022 192 S CA -0.387 57.755 58.200 -0.096 0.000 0.967 192 S CB 0.665 63.824 63.200 -0.068 0.000 0.914 192 S HN 0.370 nan 8.310 nan 0.000 0.515 193 S N 0.470 116.005 115.700 -0.276 0.000 2.677 193 S HA 0.706 5.176 4.470 0.000 0.000 0.283 193 S C -2.067 172.298 174.600 -0.393 0.000 1.159 193 S CA -0.496 57.589 58.200 -0.191 0.000 1.001 193 S CB 0.702 63.837 63.200 -0.108 0.000 1.032 193 S HN 0.342 nan 8.310 nan 0.000 0.487 194 Y N 1.893 122.263 120.300 0.115 0.000 2.391 194 Y HA 0.686 5.236 4.550 0.000 0.000 0.341 194 Y C 0.278 176.288 175.900 0.183 0.000 0.965 194 Y CA -0.673 57.545 58.100 0.197 0.000 1.067 194 Y CB 2.235 40.887 38.460 0.321 0.000 1.199 194 Y HN 0.554 nan 8.280 nan 0.000 0.450 195 S N 1.996 117.884 115.700 0.314 0.000 2.541 195 S HA 0.599 5.069 4.470 0.000 0.000 0.280 195 S C -1.615 172.981 174.600 -0.007 0.000 1.112 195 S CA -0.546 57.735 58.200 0.134 0.000 0.925 195 S CB 1.186 64.416 63.200 0.050 0.000 1.067 195 S HN 0.862 nan 8.310 nan 0.000 0.479 196 c N 4.979 123.415 118.600 -0.272 0.000 2.301 196 c HA 0.630 5.200 4.570 0.000 0.000 0.323 196 c C -0.608 173.231 174.090 -0.417 0.000 1.265 196 c CA -0.215 55.690 56.329 -0.707 0.000 1.503 196 c CB -0.050 41.900 42.510 -0.933 0.000 2.195 196 c HN 0.922 nan 8.230 nan 0.000 0.477 197 Q N 4.468 124.040 119.800 -0.380 0.000 2.348 197 Q HA 0.520 4.860 4.340 0.000 0.000 0.265 197 Q C -1.042 174.816 176.000 -0.238 0.000 0.998 197 Q CA -0.439 55.225 55.803 -0.232 0.000 0.831 197 Q CB 2.229 30.880 28.738 -0.144 0.000 1.251 197 Q HN 0.638 nan 8.270 nan 0.000 0.456 198 V N 2.988 122.777 119.914 -0.208 0.000 2.328 198 V HA 0.289 4.409 4.120 0.000 0.000 0.278 198 V C -0.107 175.901 176.094 -0.144 0.000 1.021 198 V CA -0.466 61.711 62.300 -0.206 0.000 0.838 198 V CB 1.493 33.166 31.823 -0.250 0.000 0.999 198 V HN 0.728 nan 8.190 nan 0.000 0.447 199 T N 4.845 119.329 114.554 -0.117 0.000 2.799 199 T HA 0.425 4.775 4.350 0.000 0.000 0.286 199 T C -0.496 174.185 174.700 -0.032 0.000 0.973 199 T CA -0.193 61.871 62.100 -0.061 0.000 1.035 199 T CB 0.357 69.191 68.868 -0.058 0.000 0.932 199 T HN 0.742 nan 8.240 nan 0.000 0.469 200 H N 2.915 121.914 119.070 -0.117 0.000 3.018 200 H HA 0.130 4.686 4.556 0.000 0.000 0.334 200 H C -0.569 174.742 175.328 -0.029 0.000 0.983 200 H CA -0.441 55.533 56.048 -0.123 0.000 1.363 200 H CB 0.844 30.494 29.762 -0.187 0.000 1.668 200 H HN 0.699 nan 8.280 nan 0.000 0.513 201 E N 3.778 123.774 120.200 -0.339 0.000 2.252 201 E HA -0.237 4.113 4.350 0.000 0.000 0.218 201 E C 1.042 177.627 176.600 -0.025 0.000 1.253 201 E CA 1.172 57.429 56.400 -0.238 0.000 0.705 201 E CB -1.729 27.759 29.700 -0.353 0.000 1.172 201 E HN 1.155 nan 8.360 nan 0.000 0.369 202 G N -0.138 108.636 108.800 -0.044 0.000 2.396 202 G HA2 -0.353 3.607 3.960 0.000 0.000 0.242 202 G HA3 -0.353 3.607 3.960 0.000 0.000 0.242 202 G C 0.213 175.048 174.900 -0.108 0.000 1.069 202 G CA 0.614 45.672 45.100 -0.069 0.000 0.633 202 G HN 0.563 nan 8.290 nan 0.000 0.517 203 H N 1.565 120.609 119.070 -0.044 0.000 2.580 203 H HA 0.469 5.025 4.556 0.000 0.000 0.322 203 H C -0.289 175.022 175.328 -0.028 0.000 1.082 203 H CA 0.741 56.774 56.048 -0.025 0.000 1.383 203 H CB 1.064 30.823 29.762 -0.005 0.000 1.450 203 H HN 0.184 nan 8.280 nan 0.000 0.505 204 T N 3.253 117.837 114.554 0.051 0.000 2.794 204 T HA 0.240 4.590 4.350 0.000 0.000 0.280 204 T C -0.179 174.520 174.700 -0.002 0.000 0.987 204 T CA -0.611 61.489 62.100 -0.001 0.000 0.993 204 T CB 1.674 70.520 68.868 -0.038 0.000 0.939 204 T HN 0.284 nan 8.240 nan 0.000 0.449 205 V N 3.164 123.055 119.914 -0.037 0.000 2.495 205 V HA 0.665 4.785 4.120 0.000 0.000 0.298 205 V C -0.716 175.326 176.094 -0.088 0.000 1.031 205 V CA -0.599 61.670 62.300 -0.051 0.000 0.871 205 V CB 1.521 33.310 31.823 -0.057 0.000 0.988 205 V HN 0.943 nan 8.190 nan 0.000 0.432 206 E N 5.429 125.582 120.200 -0.078 0.000 2.272 206 E HA 0.517 4.867 4.350 0.000 0.000 0.269 206 E C -1.583 174.966 176.600 -0.087 0.000 0.877 206 E CA -0.927 55.415 56.400 -0.096 0.000 0.755 206 E CB 1.965 31.621 29.700 -0.074 0.000 1.192 206 E HN 0.552 nan 8.360 nan 0.000 0.422 207 K N 1.669 122.004 120.400 -0.108 0.000 2.324 207 K HA 0.528 4.848 4.320 0.000 0.000 0.253 207 K C -1.085 175.484 176.600 -0.052 0.000 0.932 207 K CA -0.770 55.465 56.287 -0.086 0.000 0.799 207 K CB 2.136 34.566 32.500 -0.118 0.000 1.154 207 K HN 0.477 nan 8.250 nan 0.000 0.425 208 S N 1.403 117.100 115.700 -0.005 0.000 2.671 208 S HA 0.693 5.163 4.470 0.000 0.000 0.299 208 S C -0.705 173.956 174.600 0.102 0.000 1.116 208 S CA -0.773 57.462 58.200 0.058 0.000 0.912 208 S CB 1.681 64.910 63.200 0.049 0.000 1.130 208 S HN 0.363 nan 8.310 nan 0.000 0.501 209 L N 1.160 122.497 121.223 0.190 0.000 2.388 209 L HA 0.672 5.012 4.340 0.000 0.000 0.264 209 L C -0.876 176.134 176.870 0.234 0.000 0.998 209 L CA -0.440 54.542 54.840 0.238 0.000 0.817 209 L CB 2.387 44.664 42.059 0.364 0.000 1.338 209 L HN 0.576 nan 8.230 nan 0.000 0.414 210 S N 1.422 117.228 115.700 0.177 0.000 2.775 210 S HA 0.512 4.982 4.470 0.000 0.000 0.277 210 S C -2.222 172.427 174.600 0.081 0.000 1.156 210 S CA -0.828 57.437 58.200 0.108 0.000 1.081 210 S CB 1.420 64.657 63.200 0.061 0.000 1.054 210 S HN 0.424 nan 8.310 nan 0.000 0.482 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 211 P CB 0.000 31.504 31.700 -0.326 0.000 0.726