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 1vh1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFVVIIPARY XXXXXXGKPL VDINGKPXIV HVLERARESG AERIIVATDH DATA SEQUENCE EDVARAVEAA GGEVCXTRAX XXXXTERLAE VVEKCAFSDD TVIVNVQGDE DATA SEQUENCE PXIPATIIRQ VADNLAQRQV GXATLAVPIH NAEEAFNPNA VKVVLDAEGY DATA SEQUENCE ALYFSRATIP WDRDRFAEGL ETVGDNFLRH LGIYGYRAGF IRRYVNWQPS DATA SEQUENCE PLEHIEXLEQ LRVLWYGEKI HVAVAXXXXX XXXXXXEDLE RVRAE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.680 174.600 0.133 0.000 1.055 2 S CA 0.000 58.230 58.200 0.049 0.000 1.107 2 S CB 0.000 63.224 63.200 0.040 0.000 0.593 3 F N 1.240 121.175 119.950 -0.026 0.000 2.662 3 F HA 0.935 5.462 4.527 -0.000 0.000 0.312 3 F C -1.242 174.523 175.800 -0.059 0.000 1.113 3 F CA -1.182 56.789 58.000 -0.048 0.000 0.951 3 F CB 1.059 40.040 39.000 -0.033 0.000 1.344 3 F HN 0.098 nan 8.300 nan 0.000 0.462 4 V N 2.121 122.084 119.914 0.083 0.000 2.628 4 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 4 V C -0.752 175.421 176.094 0.130 0.000 1.045 4 V CA -0.905 61.381 62.300 -0.023 0.000 0.905 4 V CB 1.917 33.595 31.823 -0.241 0.000 0.997 4 V HN 0.754 nan 8.190 nan 0.000 0.436 5 V N 5.642 125.626 119.914 0.116 0.000 2.459 5 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 5 V C -0.324 175.839 176.094 0.114 0.000 1.029 5 V CA -0.375 62.015 62.300 0.150 0.000 0.874 5 V CB 1.700 33.623 31.823 0.166 0.000 0.985 5 V HN 0.644 nan 8.190 nan 0.000 0.438 6 I N 6.022 126.665 120.570 0.121 0.000 2.389 6 I HA 0.482 4.652 4.170 -0.000 0.000 0.288 6 I C -0.577 175.606 176.117 0.110 0.000 0.999 6 I CA -0.341 61.032 61.300 0.121 0.000 1.129 6 I CB 1.751 39.831 38.000 0.133 0.000 1.288 6 I HN 0.411 nan 8.210 nan 0.000 0.444 7 I N 8.442 129.068 120.570 0.095 0.000 2.330 7 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 7 I C -2.294 173.871 176.117 0.081 0.000 1.025 7 I CA -1.972 59.378 61.300 0.084 0.000 1.197 7 I CB 1.230 39.273 38.000 0.071 0.000 1.358 7 I HN 0.222 nan 8.210 nan 0.000 0.467 8 P HA 0.209 nan 4.420 nan 0.000 0.282 8 P C -0.817 176.526 177.300 0.072 0.000 1.274 8 P CA -0.260 62.887 63.100 0.079 0.000 0.770 8 P CB 1.163 32.913 31.700 0.082 0.000 0.867 9 A N 3.947 126.813 122.820 0.076 0.000 2.483 9 A HA 0.355 4.675 4.320 -0.000 0.000 0.308 9 A C 1.265 178.907 177.584 0.096 0.000 1.291 9 A CA -0.626 51.458 52.037 0.078 0.000 0.774 9 A CB 0.321 19.370 19.000 0.082 0.000 1.134 9 A HN 0.450 nan 8.150 nan 0.000 0.471 10 R N 1.729 122.280 120.500 0.085 0.000 2.070 10 R HA 0.181 4.521 4.340 -0.000 0.000 0.227 10 R C 0.184 176.580 176.300 0.159 0.000 1.147 10 R CA 2.277 58.439 56.100 0.103 0.000 0.924 10 R CB -0.113 30.234 30.300 0.077 0.000 0.827 10 R HN 0.958 nan 8.270 nan 0.000 0.431 19 K N 1.234 121.472 120.400 -0.271 0.000 2.074 19 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 19 K C -0.631 175.897 176.600 -0.120 0.000 1.048 19 K CA 1.703 57.898 56.287 -0.154 0.000 0.926 19 K CB -0.680 31.765 32.500 -0.092 0.000 0.713 19 K HN 0.358 nan 8.250 nan 0.000 0.444 20 P HA -0.135 nan 4.420 nan 0.000 0.215 20 P C 1.046 178.331 177.300 -0.025 0.000 1.153 20 P CA 1.019 64.097 63.100 -0.036 0.000 0.853 20 P CB 0.079 31.796 31.700 0.029 0.000 0.788 21 L N -2.002 119.181 121.223 -0.065 0.000 2.567 21 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 21 L C 0.516 177.368 176.870 -0.029 0.000 1.119 21 L CA -0.199 54.627 54.840 -0.022 0.000 0.871 21 L CB -1.101 40.968 42.059 0.017 0.000 1.036 21 L HN -0.256 nan 8.230 nan 0.000 0.459 22 V N 1.202 121.085 119.914 -0.052 0.000 2.681 22 V HA -0.152 3.968 4.120 -0.000 0.000 0.306 22 V C 0.561 176.660 176.094 0.009 0.000 1.077 22 V CA 0.165 62.447 62.300 -0.031 0.000 1.224 22 V CB 0.187 31.988 31.823 -0.037 0.000 0.879 22 V HN 0.256 nan 8.190 nan 0.000 0.494 23 D N 3.196 123.605 120.400 0.015 0.000 2.264 23 D HA 0.403 5.043 4.640 -0.000 0.000 0.249 23 D C 0.516 176.851 176.300 0.059 0.000 1.070 23 D CA -0.052 53.972 54.000 0.042 0.000 0.912 23 D CB 1.230 42.048 40.800 0.030 0.000 1.193 23 D HN 0.362 nan 8.370 nan 0.000 0.427 24 I N 1.379 122.021 120.570 0.119 0.000 3.518 24 I HA 0.179 4.349 4.170 -0.000 0.000 0.260 24 I C 0.887 177.052 176.117 0.080 0.000 1.148 24 I CA -0.143 61.213 61.300 0.094 0.000 1.440 24 I CB 0.312 38.366 38.000 0.089 0.000 1.485 24 I HN 0.388 nan 8.210 nan 0.000 0.456 25 N N -0.010 118.780 118.700 0.150 0.000 2.577 25 N HA 0.205 4.945 4.740 -0.000 0.000 0.285 25 N C 0.191 175.761 175.510 0.100 0.000 1.658 25 N CA 0.654 53.764 53.050 0.100 0.000 0.865 25 N CB 1.519 40.056 38.487 0.085 0.000 1.419 25 N HN 0.425 nan 8.380 nan 0.000 0.495 26 G N 1.078 109.922 108.800 0.074 0.000 2.179 26 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 26 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 26 G C -0.304 174.600 174.900 0.007 0.000 0.990 26 G CA -0.046 45.076 45.100 0.037 0.000 0.646 26 G HN 0.187 nan 8.290 nan 0.000 0.517 27 K N 0.530 120.928 120.400 -0.003 0.000 2.426 27 K HA 0.591 4.911 4.320 -0.000 0.000 0.251 27 K C -2.888 173.630 176.600 -0.136 0.000 0.941 27 K CA -1.983 54.201 56.287 -0.173 0.000 0.808 27 K CB 2.809 34.985 32.500 -0.540 0.000 1.265 27 K HN 0.023 nan 8.250 nan 0.000 0.432 31 V N 0.966 120.843 119.914 -0.062 0.000 2.407 31 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 31 V C 2.152 178.189 176.094 -0.095 0.000 1.055 31 V CA 2.766 65.000 62.300 -0.110 0.000 1.049 31 V CB -1.039 30.668 31.823 -0.194 0.000 0.662 31 V HN 0.494 nan 8.190 nan 0.000 0.455 32 H N -0.731 118.346 119.070 0.012 0.000 2.387 32 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 32 H C 2.170 177.505 175.328 0.012 0.000 1.090 32 H CA 1.619 57.673 56.048 0.009 0.000 1.332 32 H CB -0.110 29.654 29.762 0.004 0.000 1.386 32 H HN 0.279 nan 8.280 nan 0.000 0.516 33 V N 0.664 120.656 119.914 0.130 0.000 2.427 33 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 33 V C 2.292 178.424 176.094 0.063 0.000 1.051 33 V CA 1.313 63.661 62.300 0.081 0.000 1.048 33 V CB -0.472 31.389 31.823 0.064 0.000 0.666 33 V HN 0.295 nan 8.190 nan 0.000 0.456 34 L N 0.596 121.849 121.223 0.050 0.000 2.141 34 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 34 L C 2.355 179.248 176.870 0.039 0.000 1.094 34 L CA 1.861 56.724 54.840 0.040 0.000 0.763 34 L CB -0.587 41.486 42.059 0.025 0.000 0.908 34 L HN 0.403 nan 8.230 nan 0.000 0.437 35 E N -0.897 119.329 120.200 0.043 0.000 2.072 35 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 35 E C 2.132 178.763 176.600 0.051 0.000 0.982 35 E CA 0.599 57.025 56.400 0.044 0.000 0.803 35 E CB -0.172 29.560 29.700 0.054 0.000 0.755 35 E HN 0.360 nan 8.360 nan 0.000 0.453 36 R N 1.000 121.536 120.500 0.060 0.000 2.073 36 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 36 R C 2.335 178.671 176.300 0.060 0.000 1.134 36 R CA 1.413 57.545 56.100 0.054 0.000 0.952 36 R CB -1.155 29.174 30.300 0.048 0.000 0.850 36 R HN 0.210 nan 8.270 nan 0.000 0.433 37 A N 1.112 123.971 122.820 0.065 0.000 1.908 37 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 37 A C 2.316 179.945 177.584 0.074 0.000 1.181 37 A CA 1.717 53.804 52.037 0.083 0.000 0.627 37 A CB -0.510 18.538 19.000 0.080 0.000 0.818 37 A HN 0.273 nan 8.150 nan 0.000 0.445 38 R N -0.256 120.273 120.500 0.048 0.000 2.096 38 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 38 R C 1.873 178.191 176.300 0.030 0.000 1.127 38 R CA 1.653 57.770 56.100 0.028 0.000 0.968 38 R CB -0.216 30.097 30.300 0.021 0.000 0.861 38 R HN 0.694 nan 8.270 nan 0.000 0.440 39 E N -0.237 119.988 120.200 0.042 0.000 2.268 39 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 39 E C 1.811 178.446 176.600 0.058 0.000 0.995 39 E CA 1.275 57.699 56.400 0.041 0.000 0.836 39 E CB 0.104 29.828 29.700 0.040 0.000 0.763 39 E HN 0.389 nan 8.360 nan 0.000 0.491 40 S N -0.743 115.011 115.700 0.090 0.000 2.453 40 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 40 S C 1.756 176.468 174.600 0.186 0.000 1.005 40 S CA 0.812 59.108 58.200 0.159 0.000 0.949 40 S CB 0.155 63.499 63.200 0.240 0.000 0.774 40 S HN 0.383 nan 8.310 nan 0.000 0.510 41 G N 0.571 109.405 108.800 0.058 0.000 2.201 41 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.212 41 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.212 41 G C 0.314 175.030 174.900 -0.306 0.000 0.994 41 G CA -0.090 44.983 45.100 -0.045 0.000 0.644 41 G HN 1.386 nan 8.290 nan 0.000 0.508 42 A N 0.335 122.883 122.820 -0.454 0.000 2.603 42 A HA 0.411 4.731 4.320 -0.000 0.000 0.235 42 A C 1.175 178.497 177.584 -0.438 0.000 1.035 42 A CA 1.682 53.230 52.037 -0.815 0.000 0.755 42 A CB 0.085 18.908 19.000 -0.295 0.000 0.954 42 A HN 0.589 nan 8.150 nan 0.000 0.511 43 E N 0.695 120.638 120.200 -0.429 0.000 2.107 43 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 43 E C 0.912 177.449 176.600 -0.106 0.000 0.982 43 E CA 0.967 57.243 56.400 -0.206 0.000 0.809 43 E CB 0.148 29.753 29.700 -0.158 0.000 0.756 43 E HN 0.613 nan 8.360 nan 0.000 0.459 44 R N 0.086 120.533 120.500 -0.088 0.000 2.621 44 R HA 0.463 4.803 4.340 -0.000 0.000 0.284 44 R C -1.499 174.812 176.300 0.018 0.000 0.998 44 R CA -0.472 55.630 56.100 0.003 0.000 0.895 44 R CB 1.326 31.675 30.300 0.082 0.000 1.195 44 R HN -0.059 nan 8.270 nan 0.000 0.450 45 I N 5.783 126.377 120.570 0.039 0.000 2.466 45 I HA 0.361 4.531 4.170 -0.000 0.000 0.279 45 I C -0.423 175.736 176.117 0.069 0.000 1.033 45 I CA -0.351 60.981 61.300 0.053 0.000 1.123 45 I CB 1.460 39.483 38.000 0.039 0.000 1.237 45 I HN 0.370 nan 8.210 nan 0.000 0.460 46 I N 6.123 126.749 120.570 0.093 0.000 2.377 46 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 46 I C -0.273 175.895 176.117 0.084 0.000 0.987 46 I CA -1.021 60.336 61.300 0.094 0.000 1.185 46 I CB 2.065 40.145 38.000 0.133 0.000 1.341 46 I HN 0.137 nan 8.210 nan 0.000 0.455 47 V N 5.651 125.606 119.914 0.069 0.000 2.350 47 V HA 0.417 4.537 4.120 -0.000 0.000 0.276 47 V C 0.500 176.635 176.094 0.067 0.000 1.028 47 V CA -0.500 61.841 62.300 0.067 0.000 0.860 47 V CB 1.429 33.286 31.823 0.058 0.000 0.990 47 V HN 0.851 nan 8.190 nan 0.000 0.453 48 A N 4.760 127.624 122.820 0.072 0.000 2.279 48 A HA 0.727 5.047 4.320 -0.000 0.000 0.306 48 A C 0.396 178.022 177.584 0.069 0.000 1.300 48 A CA -0.278 51.799 52.037 0.067 0.000 0.925 48 A CB 0.084 19.126 19.000 0.070 0.000 1.152 48 A HN 0.805 nan 8.150 nan 0.000 0.544 49 T N 0.280 114.874 114.554 0.065 0.000 2.926 49 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 49 T C -0.200 174.541 174.700 0.067 0.000 1.054 49 T CA -0.207 61.940 62.100 0.079 0.000 1.015 49 T CB 1.727 70.649 68.868 0.089 0.000 1.167 49 T HN 0.577 nan 8.240 nan 0.000 0.526 50 D N -1.814 118.642 120.400 0.093 0.000 2.540 50 D HA 0.174 4.814 4.640 -0.000 0.000 0.229 50 D C -0.266 176.062 176.300 0.048 0.000 1.250 50 D CA -0.067 53.975 54.000 0.071 0.000 0.817 50 D CB -0.132 40.728 40.800 0.099 0.000 1.060 50 D HN 0.496 nan 8.370 nan 0.000 0.508 51 H N -0.891 118.116 119.070 -0.106 0.000 2.768 51 H HA 0.402 4.958 4.556 -0.000 0.000 0.371 51 H C 0.185 175.436 175.328 -0.128 0.000 1.151 51 H CA -0.425 55.498 56.048 -0.209 0.000 1.165 51 H CB 2.387 31.875 29.762 -0.456 0.000 1.722 51 H HN -0.245 nan 8.280 nan 0.000 0.543 52 E N 0.895 121.018 120.200 -0.128 0.000 2.447 52 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 52 E C 0.412 177.014 176.600 0.003 0.000 1.028 52 E CA 0.638 57.005 56.400 -0.055 0.000 0.876 52 E CB 0.092 29.743 29.700 -0.082 0.000 0.885 52 E HN 0.635 nan 8.360 nan 0.000 0.500 53 D N -0.065 120.361 120.400 0.042 0.000 2.149 53 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 53 D C 1.910 178.286 176.300 0.126 0.000 0.972 53 D CA 0.875 54.939 54.000 0.106 0.000 0.835 53 D CB -0.068 40.847 40.800 0.192 0.000 0.966 53 D HN 0.217 nan 8.370 nan 0.000 0.476 54 V N 1.036 121.041 119.914 0.151 0.000 2.346 54 V HA -0.099 4.021 4.120 -0.000 0.000 0.244 54 V C 2.407 178.551 176.094 0.084 0.000 1.037 54 V CA 1.536 63.920 62.300 0.141 0.000 1.029 54 V CB -0.868 31.061 31.823 0.178 0.000 0.663 54 V HN 0.194 nan 8.190 nan 0.000 0.454 55 A N 0.277 123.137 122.820 0.066 0.000 2.076 55 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 55 A C 2.431 180.032 177.584 0.030 0.000 1.160 55 A CA 2.331 54.392 52.037 0.040 0.000 0.653 55 A CB -0.570 18.444 19.000 0.023 0.000 0.801 55 A HN 0.552 nan 8.150 nan 0.000 0.455 56 R N -1.072 119.448 120.500 0.033 0.000 2.128 56 R HA 0.488 4.828 4.340 -0.000 0.000 0.211 56 R C 2.488 178.803 176.300 0.025 0.000 1.067 56 R CA 1.544 57.658 56.100 0.024 0.000 1.010 56 R CB -1.464 28.849 30.300 0.022 0.000 0.922 56 R HN 0.756 nan 8.270 nan 0.000 0.457 57 A N 0.687 123.529 122.820 0.036 0.000 1.858 57 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 57 A C 2.498 180.091 177.584 0.016 0.000 1.190 57 A CA 1.793 53.846 52.037 0.026 0.000 0.617 57 A CB -0.612 18.409 19.000 0.036 0.000 0.827 57 A HN 0.297 nan 8.150 nan 0.000 0.443 58 V N -0.254 119.674 119.914 0.024 0.000 2.343 58 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 58 V C 2.477 178.580 176.094 0.014 0.000 1.051 58 V CA 2.362 64.674 62.300 0.019 0.000 1.036 58 V CB -0.762 31.079 31.823 0.030 0.000 0.654 58 V HN 0.692 nan 8.190 nan 0.000 0.451 59 E N -0.012 120.198 120.200 0.016 0.000 2.110 59 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 59 E C 2.265 178.869 176.600 0.007 0.000 0.988 59 E CA 1.274 57.681 56.400 0.011 0.000 0.804 59 E CB -0.324 29.383 29.700 0.011 0.000 0.745 59 E HN 0.581 nan 8.360 nan 0.000 0.458 60 A N 0.969 123.793 122.820 0.006 0.000 1.883 60 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 60 A C 2.374 179.957 177.584 -0.001 0.000 1.186 60 A CA 1.800 53.839 52.037 0.003 0.000 0.624 60 A CB -0.932 18.069 19.000 0.002 0.000 0.822 60 A HN 0.359 nan 8.150 nan 0.000 0.444 61 A N -1.857 120.961 122.820 -0.003 0.000 2.186 61 A HA 0.294 4.614 4.320 -0.000 0.000 0.219 61 A C 1.973 179.556 177.584 -0.002 0.000 1.159 61 A CA 1.622 53.655 52.037 -0.008 0.000 0.680 61 A CB -1.134 17.858 19.000 -0.014 0.000 0.787 61 A HN 2.093 nan 8.150 nan 0.000 0.467 62 G N -2.717 106.084 108.800 0.002 0.000 2.132 62 G HA2 0.030 3.990 3.960 -0.000 0.000 0.234 62 G HA3 0.030 3.990 3.960 -0.000 0.000 0.234 62 G C 0.520 175.424 174.900 0.007 0.000 0.989 62 G CA 0.234 45.336 45.100 0.004 0.000 0.676 62 G HN 1.468 nan 8.290 nan 0.000 0.522 63 G N -0.434 108.372 108.800 0.010 0.000 2.367 63 G HA2 0.594 4.554 3.960 -0.000 0.000 0.314 63 G HA3 0.594 4.554 3.960 -0.000 0.000 0.314 63 G C -0.131 174.782 174.900 0.021 0.000 1.130 63 G CA 0.142 45.252 45.100 0.017 0.000 0.864 63 G HN 0.500 nan 8.290 nan 0.000 0.486 64 E N 0.592 120.807 120.200 0.026 0.000 2.398 64 E HA 0.345 4.695 4.350 -0.000 0.000 0.263 64 E C -0.703 175.917 176.600 0.035 0.000 1.046 64 E CA -0.204 56.213 56.400 0.029 0.000 0.908 64 E CB 0.935 30.657 29.700 0.035 0.000 0.963 64 E HN 0.141 nan 8.360 nan 0.000 0.431 65 V N 4.579 124.510 119.914 0.029 0.000 2.760 65 V HA 0.313 4.433 4.120 -0.000 0.000 0.309 65 V C -0.434 175.675 176.094 0.025 0.000 1.077 65 V CA -0.828 61.490 62.300 0.031 0.000 0.910 65 V CB 1.577 33.416 31.823 0.026 0.000 1.008 65 V HN 0.968 nan 8.190 nan 0.000 0.424 69 R N 0.151 120.662 120.500 0.019 0.000 2.893 69 R HA 0.635 4.975 4.340 -0.000 0.000 0.279 69 R C 0.628 176.949 176.300 0.036 0.000 1.076 69 R CA 0.001 56.113 56.100 0.020 0.000 1.203 69 R CB 0.084 30.395 30.300 0.020 0.000 1.137 69 R HN 0.911 nan 8.270 nan 0.000 0.541 77 E N 1.009 121.151 120.200 -0.096 0.000 2.285 77 E HA 0.151 4.501 4.350 -0.000 0.000 0.194 77 E C 2.153 178.752 176.600 -0.001 0.000 0.997 77 E CA 0.561 56.952 56.400 -0.015 0.000 0.845 77 E CB 0.042 29.784 29.700 0.070 0.000 0.782 77 E HN 0.361 nan 8.360 nan 0.000 0.491 78 R N 0.565 121.070 120.500 0.008 0.000 2.148 78 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 78 R C 1.753 178.066 176.300 0.022 0.000 1.088 78 R CA 0.579 56.694 56.100 0.025 0.000 0.985 78 R CB 0.060 30.385 30.300 0.042 0.000 0.880 78 R HN 0.109 nan 8.270 nan 0.000 0.451 79 L N 0.385 121.612 121.223 0.007 0.000 2.156 79 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 79 L C 2.344 179.211 176.870 -0.004 0.000 1.095 79 L CA 1.605 56.453 54.840 0.014 0.000 0.770 79 L CB -0.425 41.635 42.059 0.001 0.000 0.914 79 L HN 0.215 nan 8.230 nan 0.000 0.439 80 A N -0.973 121.822 122.820 -0.042 0.000 1.972 80 A HA -0.244 4.075 4.320 -0.000 0.000 0.219 80 A C 2.305 179.884 177.584 -0.009 0.000 1.169 80 A CA 1.712 53.725 52.037 -0.039 0.000 0.635 80 A CB -0.460 18.510 19.000 -0.049 0.000 0.810 80 A HN 0.480 nan 8.150 nan 0.000 0.446 81 E N -0.210 119.991 120.200 0.001 0.000 2.031 81 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 81 E C 1.878 178.482 176.600 0.008 0.000 0.994 81 E CA 1.584 57.987 56.400 0.004 0.000 0.800 81 E CB -0.136 29.570 29.700 0.010 0.000 0.752 81 E HN 0.315 nan 8.360 nan 0.000 0.447 82 V N 0.489 120.422 119.914 0.031 0.000 2.343 82 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 82 V C 2.416 178.538 176.094 0.048 0.000 1.051 82 V CA 1.412 63.740 62.300 0.047 0.000 1.036 82 V CB -0.383 31.500 31.823 0.100 0.000 0.654 82 V HN 0.215 nan 8.190 nan 0.000 0.451 83 V N -0.068 119.911 119.914 0.108 0.000 2.392 83 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 83 V C 2.633 178.735 176.094 0.014 0.000 1.059 83 V CA 1.919 64.323 62.300 0.173 0.000 1.051 83 V CB -0.584 31.335 31.823 0.160 0.000 0.658 83 V HN 0.554 nan 8.190 nan 0.000 0.455 84 E N 0.364 120.557 120.200 -0.013 0.000 2.107 84 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 84 E C 2.451 179.005 176.600 -0.076 0.000 0.982 84 E CA 1.745 58.120 56.400 -0.041 0.000 0.809 84 E CB -0.471 29.210 29.700 -0.030 0.000 0.756 84 E HN 0.700 nan 8.360 nan 0.000 0.459 85 K N 0.646 120.997 120.400 -0.081 0.000 2.062 85 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 85 K C 2.258 178.758 176.600 -0.166 0.000 1.051 85 K CA 1.399 57.628 56.287 -0.096 0.000 0.941 85 K CB -1.277 31.182 32.500 -0.069 0.000 0.719 85 K HN 0.262 nan 8.250 nan 0.000 0.440 86 C N -0.130 119.002 119.300 -0.279 0.000 2.539 86 C HA 0.590 5.050 4.460 -0.000 0.000 0.271 86 C C 1.598 176.286 174.990 -0.504 0.000 1.412 86 C CA -0.619 58.102 59.018 -0.495 0.000 1.729 86 C CB -1.267 25.897 27.740 -0.959 0.000 1.739 86 C HN 0.901 nan 8.230 nan 0.000 0.570 87 A N 0.113 122.757 122.820 -0.293 0.000 2.596 87 A HA -0.253 4.067 4.320 -0.000 0.000 0.300 87 A C 0.170 177.679 177.584 -0.125 0.000 1.495 87 A CA 0.463 52.401 52.037 -0.164 0.000 0.769 87 A CB -2.380 16.554 19.000 -0.111 0.000 1.047 87 A HN 0.649 nan 8.150 nan 0.000 0.436 88 F N 0.825 120.773 119.950 -0.004 0.000 2.553 88 F HA 0.302 4.829 4.527 -0.000 0.000 0.356 88 F C 1.561 177.362 175.800 0.001 0.000 1.142 88 F CA 0.743 58.745 58.000 0.003 0.000 1.322 88 F CB 0.671 39.677 39.000 0.010 0.000 1.126 88 F HN 0.614 nan 8.300 nan 0.000 0.599 89 S N 1.018 116.862 115.700 0.240 0.000 2.603 89 S HA 0.058 4.528 4.470 -0.000 0.000 0.268 89 S C 0.683 175.346 174.600 0.106 0.000 1.317 89 S CA -0.918 57.357 58.200 0.125 0.000 1.012 89 S CB 1.080 64.337 63.200 0.094 0.000 0.926 89 S HN 0.600 nan 8.310 nan 0.000 0.539 90 D N 0.914 121.354 120.400 0.068 0.000 2.190 90 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 90 D C 0.976 177.310 176.300 0.056 0.000 0.992 90 D CA 1.381 55.413 54.000 0.053 0.000 0.854 90 D CB -0.243 40.578 40.800 0.036 0.000 0.936 90 D HN 0.650 nan 8.370 nan 0.000 0.462 91 D N -0.109 120.324 120.400 0.054 0.000 2.347 91 D HA -0.021 4.619 4.640 -0.000 0.000 0.213 91 D C 0.138 176.461 176.300 0.039 0.000 0.985 91 D CA 0.337 54.366 54.000 0.049 0.000 0.879 91 D CB 0.000 40.827 40.800 0.044 0.000 0.919 91 D HN 0.086 nan 8.370 nan 0.000 0.526 92 T N 1.577 116.147 114.554 0.027 0.000 2.829 92 T HA 0.092 4.442 4.350 -0.000 0.000 0.293 92 T C 0.538 175.216 174.700 -0.038 0.000 0.970 92 T CA -0.131 61.949 62.100 -0.033 0.000 1.168 92 T CB 1.421 70.218 68.868 -0.118 0.000 0.911 92 T HN -0.228 nan 8.240 nan 0.000 0.535 93 V N 6.188 126.103 119.914 0.002 0.000 2.488 93 V HA 0.293 4.413 4.120 -0.000 0.000 0.277 93 V C 0.420 176.539 176.094 0.041 0.000 1.046 93 V CA -0.233 62.096 62.300 0.047 0.000 0.986 93 V CB 0.394 32.262 31.823 0.076 0.000 0.989 93 V HN 0.727 nan 8.190 nan 0.000 0.475 94 I N 5.342 125.959 120.570 0.078 0.000 2.433 94 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 94 I C -0.624 175.606 176.117 0.187 0.000 1.001 94 I CA -0.765 60.595 61.300 0.100 0.000 1.119 94 I CB 2.150 40.190 38.000 0.066 0.000 1.289 94 I HN 0.246 nan 8.210 nan 0.000 0.438 95 V N 6.324 126.324 119.914 0.144 0.000 2.357 95 V HA 0.187 4.307 4.120 -0.000 0.000 0.284 95 V C 0.873 177.045 176.094 0.130 0.000 1.018 95 V CA -0.531 61.818 62.300 0.081 0.000 0.841 95 V CB 1.085 32.899 31.823 -0.015 0.000 0.991 95 V HN 0.817 nan 8.190 nan 0.000 0.437 96 N N 3.464 122.261 118.700 0.162 0.000 2.006 96 N HA -0.121 4.619 4.740 -0.000 0.000 0.196 96 N C 0.247 175.820 175.510 0.106 0.000 1.070 96 N CA 1.937 55.101 53.050 0.191 0.000 0.859 96 N CB 0.085 38.750 38.487 0.298 0.000 1.060 96 N HN 0.503 nan 8.380 nan 0.000 0.424 97 V N 1.255 121.195 119.914 0.043 0.000 3.964 97 V HA -0.209 3.911 4.120 -0.000 0.000 0.444 97 V C -0.397 175.718 176.094 0.036 0.000 0.680 97 V CA 0.419 62.728 62.300 0.015 0.000 1.854 97 V CB -1.424 30.418 31.823 0.033 0.000 2.264 97 V HN 0.489 nan 8.190 nan 0.000 0.491 98 Q N 2.419 122.227 119.800 0.014 0.000 2.368 98 Q HA 0.512 4.852 4.340 -0.000 0.000 0.237 98 Q C 1.391 177.406 176.000 0.024 0.000 0.987 98 Q CA 0.353 56.174 55.803 0.030 0.000 0.896 98 Q CB 0.794 29.544 28.738 0.021 0.000 1.241 98 Q HN 0.896 nan 8.270 nan 0.000 0.485 99 G N 0.680 109.500 108.800 0.034 0.000 2.956 99 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.207 99 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.207 99 G C 0.231 175.144 174.900 0.021 0.000 1.162 99 G CA 0.421 45.541 45.100 0.034 0.000 0.796 99 G HN 0.758 nan 8.290 nan 0.000 0.527 100 D N -0.028 120.377 120.400 0.008 0.000 2.350 100 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 100 D C 0.898 177.191 176.300 -0.012 0.000 1.031 100 D CA -0.016 53.982 54.000 -0.004 0.000 0.861 100 D CB -0.085 40.708 40.800 -0.011 0.000 0.926 100 D HN 0.492 nan 8.370 nan 0.000 0.520 101 E N 1.376 121.569 120.200 -0.012 0.000 2.489 101 E HA 0.290 4.640 4.350 -0.000 0.000 0.232 101 E C -2.643 173.954 176.600 -0.005 0.000 0.990 101 E CA -1.947 54.441 56.400 -0.021 0.000 0.768 101 E CB 1.341 31.016 29.700 -0.041 0.000 1.270 101 E HN 0.093 nan 8.360 nan 0.000 0.423 105 P HA 0.092 nan 4.420 nan 0.000 0.265 105 P C 0.418 177.718 177.300 0.000 0.000 1.193 105 P CA 0.016 63.111 63.100 -0.007 0.000 0.765 105 P CB 1.108 32.801 31.700 -0.012 0.000 0.823 106 A N 3.481 126.310 122.820 0.015 0.000 2.131 106 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 106 A C 1.884 179.484 177.584 0.027 0.000 1.158 106 A CA 2.100 54.156 52.037 0.031 0.000 0.665 106 A CB -1.399 17.626 19.000 0.042 0.000 0.795 106 A HN 0.662 nan 8.150 nan 0.000 0.460 107 T N -1.395 113.165 114.554 0.010 0.000 3.014 107 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 107 T C 1.744 176.431 174.700 -0.022 0.000 1.078 107 T CA 0.926 63.027 62.100 0.002 0.000 1.135 107 T CB -0.624 68.244 68.868 0.000 0.000 0.895 107 T HN 0.723 nan 8.240 nan 0.000 0.480 108 I N -0.997 119.554 120.570 -0.031 0.000 2.761 108 I HA 0.170 4.340 4.170 -0.000 0.000 0.261 108 I C 2.086 178.155 176.117 -0.080 0.000 1.198 108 I CA 0.692 61.960 61.300 -0.054 0.000 1.482 108 I CB -0.555 37.411 38.000 -0.057 0.000 1.100 108 I HN 0.095 nan 8.210 nan 0.000 0.445 109 I N 1.233 121.765 120.570 -0.065 0.000 2.315 109 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 109 I C 2.828 178.817 176.117 -0.213 0.000 1.117 109 I CA 1.129 62.372 61.300 -0.097 0.000 1.404 109 I CB -0.424 37.573 38.000 -0.006 0.000 1.071 109 I HN 0.158 nan 8.210 nan 0.000 0.419 110 R N 0.499 120.918 120.500 -0.135 0.000 2.066 110 R HA -0.217 4.123 4.340 -0.000 0.000 0.232 110 R C 2.311 178.495 176.300 -0.193 0.000 1.131 110 R CA 1.667 57.660 56.100 -0.177 0.000 0.955 110 R CB -0.487 29.808 30.300 -0.007 0.000 0.851 110 R HN 0.453 nan 8.270 nan 0.000 0.432 111 Q N 1.003 120.733 119.800 -0.118 0.000 2.045 111 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 111 Q C 1.988 177.915 176.000 -0.122 0.000 0.991 111 Q CA 2.166 57.913 55.803 -0.093 0.000 0.851 111 Q CB -0.114 28.587 28.738 -0.062 0.000 0.911 111 Q HN 0.138 nan 8.270 nan 0.000 0.418 112 V N 1.198 121.022 119.914 -0.151 0.000 2.332 112 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 112 V C 2.468 178.436 176.094 -0.211 0.000 1.055 112 V CA 1.864 64.070 62.300 -0.157 0.000 1.038 112 V CB -1.255 30.471 31.823 -0.162 0.000 0.651 112 V HN 0.593 nan 8.190 nan 0.000 0.450 113 A N 0.093 122.695 122.820 -0.363 0.000 1.877 113 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 113 A C 2.001 179.442 177.584 -0.238 0.000 1.186 113 A CA 2.029 53.801 52.037 -0.442 0.000 0.620 113 A CB -0.669 17.677 19.000 -1.089 0.000 0.822 113 A HN 0.551 nan 8.150 nan 0.000 0.443 114 D N 0.355 120.636 120.400 -0.197 0.000 2.117 114 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 114 D C 1.584 177.832 176.300 -0.087 0.000 0.987 114 D CA 1.332 55.272 54.000 -0.100 0.000 0.829 114 D CB -0.522 40.236 40.800 -0.071 0.000 0.961 114 D HN 0.385 nan 8.370 nan 0.000 0.460 115 N N 0.651 119.294 118.700 -0.096 0.000 2.166 115 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 115 N C 1.955 177.398 175.510 -0.111 0.000 1.019 115 N CA 0.298 53.284 53.050 -0.107 0.000 0.856 115 N CB -0.459 37.995 38.487 -0.055 0.000 0.993 115 N HN 0.214 nan 8.380 nan 0.000 0.426 116 L N 0.409 121.582 121.223 -0.083 0.000 2.141 116 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 116 L C 1.988 178.834 176.870 -0.041 0.000 1.094 116 L CA 1.246 56.051 54.840 -0.058 0.000 0.763 116 L CB -0.305 41.722 42.059 -0.053 0.000 0.908 116 L HN 0.109 nan 8.230 nan 0.000 0.437 117 A N -1.091 121.704 122.820 -0.041 0.000 1.930 117 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 117 A C 2.169 179.741 177.584 -0.020 0.000 1.176 117 A CA 1.296 53.323 52.037 -0.017 0.000 0.632 117 A CB -0.424 18.573 19.000 -0.005 0.000 0.819 117 A HN 0.586 nan 8.150 nan 0.000 0.445 118 Q N -0.128 119.648 119.800 -0.041 0.000 2.050 118 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 118 Q C 1.022 177.000 176.000 -0.038 0.000 0.980 118 Q CA 1.103 56.880 55.803 -0.043 0.000 0.840 118 Q CB -0.069 28.629 28.738 -0.067 0.000 0.898 118 Q HN 0.584 nan 8.270 nan 0.000 0.424 119 R N -0.233 120.233 120.500 -0.056 0.000 2.527 119 R HA 0.201 4.541 4.340 -0.000 0.000 0.243 119 R C 0.453 176.758 176.300 0.008 0.000 1.206 119 R CA -0.344 55.742 56.100 -0.024 0.000 1.134 119 R CB 0.475 30.741 30.300 -0.055 0.000 1.347 119 R HN -0.023 nan 8.270 nan 0.000 0.580 120 Q N 0.519 120.342 119.800 0.037 0.000 2.106 120 Q HA 0.190 4.530 4.340 -0.000 0.000 0.273 120 Q C -0.629 175.402 176.000 0.052 0.000 0.853 120 Q CA -0.138 55.687 55.803 0.037 0.000 1.118 120 Q CB 1.306 30.065 28.738 0.034 0.000 1.240 120 Q HN 0.306 nan 8.270 nan 0.000 0.445 121 V N -0.143 119.814 119.914 0.071 0.000 3.319 121 V HA 0.541 4.661 4.120 -0.000 0.000 0.303 121 V C 0.755 176.831 176.094 -0.029 0.000 1.094 121 V CA 0.251 62.608 62.300 0.095 0.000 1.106 121 V CB 1.248 33.210 31.823 0.232 0.000 1.099 121 V HN 0.437 nan 8.190 nan 0.000 0.476 125 T N -0.074 114.499 114.554 0.031 0.000 2.768 125 T HA 0.896 5.246 4.350 -0.000 0.000 0.268 125 T C -0.305 174.381 174.700 -0.023 0.000 0.969 125 T CA -0.715 61.389 62.100 0.006 0.000 1.008 125 T CB 1.196 70.168 68.868 0.173 0.000 1.371 125 T HN 1.557 nan 8.240 nan 0.000 0.587 126 L N -0.514 120.701 121.223 -0.015 0.000 2.424 126 L HA 0.837 5.177 4.340 -0.000 0.000 0.258 126 L C -1.555 175.322 176.870 0.011 0.000 0.995 126 L CA -0.679 54.136 54.840 -0.043 0.000 0.821 126 L CB 1.828 43.835 42.059 -0.086 0.000 1.383 126 L HN 1.138 nan 8.230 nan 0.000 0.410 127 A N 2.700 125.508 122.820 -0.019 0.000 2.566 127 A HA 0.878 5.198 4.320 -0.000 0.000 0.292 127 A C -1.913 175.645 177.584 -0.042 0.000 1.112 127 A CA -0.580 51.454 52.037 -0.005 0.000 0.707 127 A CB 2.100 21.097 19.000 -0.005 0.000 1.302 127 A HN 0.567 nan 8.150 nan 0.000 0.409 128 V N 1.516 121.404 119.914 -0.045 0.000 2.789 128 V HA 0.566 4.686 4.120 -0.000 0.000 0.311 128 V C -2.597 173.442 176.094 -0.091 0.000 1.073 128 V CA -2.064 60.198 62.300 -0.064 0.000 0.921 128 V CB 2.633 34.418 31.823 -0.062 0.000 1.009 128 V HN 0.791 nan 8.190 nan 0.000 0.426 129 P HA 0.272 nan 4.420 nan 0.000 0.268 129 P C -0.768 176.293 177.300 -0.398 0.000 1.204 129 P CA 0.232 63.178 63.100 -0.257 0.000 0.768 129 P CB 0.332 31.843 31.700 -0.315 0.000 0.842 130 I N 4.204 124.606 120.570 -0.280 0.000 2.331 130 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 130 I C 0.829 176.817 176.117 -0.216 0.000 0.998 130 I CA -0.332 60.852 61.300 -0.193 0.000 1.267 130 I CB 0.749 38.727 38.000 -0.038 0.000 1.386 130 I HN 0.410 nan 8.210 nan 0.000 0.476 131 H N 4.613 123.715 119.070 0.053 0.000 2.562 131 H HA 0.319 4.875 4.556 -0.000 0.000 0.249 131 H C -0.856 174.498 175.328 0.042 0.000 1.195 131 H CA -0.389 55.691 56.048 0.054 0.000 0.938 131 H CB 0.107 29.890 29.762 0.035 0.000 1.891 131 H HN 0.525 nan 8.280 nan 0.000 0.595 132 N N 0.066 118.833 118.700 0.112 0.000 2.503 132 N HA 0.249 4.989 4.740 -0.000 0.000 0.287 132 N C 0.466 176.003 175.510 0.045 0.000 1.096 132 N CA -0.077 53.016 53.050 0.071 0.000 0.936 132 N CB 1.346 39.860 38.487 0.046 0.000 1.570 132 N HN 0.008 nan 8.380 nan 0.000 0.504 133 A N 3.019 125.881 122.820 0.070 0.000 1.902 133 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 133 A C 1.939 179.598 177.584 0.124 0.000 1.181 133 A CA 2.412 54.519 52.037 0.116 0.000 0.623 133 A CB -1.314 17.743 19.000 0.094 0.000 0.818 133 A HN 0.868 nan 8.150 nan 0.000 0.443 134 E N -0.048 120.180 120.200 0.047 0.000 2.118 134 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 134 E C 1.849 178.471 176.600 0.037 0.000 0.992 134 E CA 1.788 58.209 56.400 0.034 0.000 0.804 134 E CB -0.725 28.977 29.700 0.004 0.000 0.741 134 E HN 0.858 nan 8.360 nan 0.000 0.458 135 E N -0.716 119.487 120.200 0.004 0.000 2.047 135 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 135 E C 2.429 178.971 176.600 -0.097 0.000 0.987 135 E CA 0.801 57.181 56.400 -0.033 0.000 0.799 135 E CB -0.198 29.477 29.700 -0.041 0.000 0.752 135 E HN 0.510 nan 8.360 nan 0.000 0.449 136 A N 0.070 122.776 122.820 -0.190 0.000 1.978 136 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 136 A C 1.510 178.769 177.584 -0.541 0.000 1.170 136 A CA 1.121 52.832 52.037 -0.543 0.000 0.636 136 A CB -0.515 17.872 19.000 -1.020 0.000 0.810 136 A HN 0.311 nan 8.150 nan 0.000 0.448 137 F N -0.364 119.451 119.950 -0.225 0.000 2.660 137 F HA 0.228 4.755 4.527 -0.000 0.000 0.302 137 F C 0.696 176.450 175.800 -0.077 0.000 1.103 137 F CA -0.449 57.464 58.000 -0.145 0.000 1.340 137 F CB 0.060 38.962 39.000 -0.164 0.000 1.048 137 F HN 0.090 nan 8.300 nan 0.000 0.551 138 N N 2.397 121.121 118.700 0.040 0.000 2.414 138 N HA 0.151 4.891 4.740 -0.000 0.000 0.256 138 N C -1.872 173.648 175.510 0.017 0.000 1.029 138 N CA -2.367 50.702 53.050 0.031 0.000 0.948 138 N CB 1.358 39.853 38.487 0.014 0.000 1.102 138 N HN -0.128 nan 8.380 nan 0.000 0.496 139 P HA -0.025 nan 4.420 nan 0.000 0.236 139 P C 0.223 177.541 177.300 0.031 0.000 1.172 139 P CA 0.739 63.859 63.100 0.034 0.000 0.759 139 P CB 0.517 32.243 31.700 0.042 0.000 0.843 140 N N -0.159 118.555 118.700 0.024 0.000 2.405 140 N HA 0.055 4.795 4.740 -0.000 0.000 0.175 140 N C 0.680 176.202 175.510 0.019 0.000 1.051 140 N CA 0.196 53.259 53.050 0.022 0.000 0.899 140 N CB 0.029 38.524 38.487 0.014 0.000 1.000 140 N HN 0.053 nan 8.380 nan 0.000 0.451 141 A N 1.484 124.312 122.820 0.012 0.000 2.343 141 A HA 0.409 4.729 4.320 -0.000 0.000 0.305 141 A C 0.090 177.692 177.584 0.030 0.000 1.308 141 A CA -0.361 51.680 52.037 0.007 0.000 0.949 141 A CB 0.242 19.232 19.000 -0.018 0.000 1.148 141 A HN -0.070 nan 8.150 nan 0.000 0.545 142 V N 3.990 123.945 119.914 0.069 0.000 2.488 142 V HA 0.123 4.243 4.120 -0.000 0.000 0.277 142 V C 0.451 176.624 176.094 0.133 0.000 1.046 142 V CA 0.088 62.461 62.300 0.121 0.000 0.986 142 V CB 0.749 32.695 31.823 0.204 0.000 0.989 142 V HN 0.880 nan 8.190 nan 0.000 0.475 143 K N 3.317 123.769 120.400 0.087 0.000 2.110 143 K HA 0.706 5.026 4.320 -0.000 0.000 0.263 143 K C -0.831 175.760 176.600 -0.015 0.000 0.975 143 K CA -0.409 55.917 56.287 0.066 0.000 0.895 143 K CB 2.096 34.652 32.500 0.093 0.000 1.060 143 K HN 0.453 nan 8.250 nan 0.000 0.448 144 V N 3.016 122.867 119.914 -0.104 0.000 2.709 144 V HA 0.513 4.633 4.120 -0.000 0.000 0.308 144 V C -1.391 174.547 176.094 -0.260 0.000 1.062 144 V CA -0.721 61.349 62.300 -0.383 0.000 0.901 144 V CB 1.971 33.375 31.823 -0.699 0.000 1.003 144 V HN 0.457 nan 8.190 nan 0.000 0.425 145 V N 7.221 126.987 119.914 -0.247 0.000 2.513 145 V HA 0.593 4.713 4.120 -0.000 0.000 0.299 145 V C -0.581 175.418 176.094 -0.159 0.000 1.035 145 V CA -0.661 61.556 62.300 -0.139 0.000 0.889 145 V CB 1.556 33.353 31.823 -0.043 0.000 0.988 145 V HN 0.680 nan 8.190 nan 0.000 0.440 146 L N 4.002 125.148 121.223 -0.128 0.000 2.330 146 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 146 L C -0.043 176.799 176.870 -0.047 0.000 1.013 146 L CA -0.471 54.307 54.840 -0.104 0.000 0.816 146 L CB 1.788 43.768 42.059 -0.131 0.000 1.287 146 L HN 0.869 nan 8.230 nan 0.000 0.435 147 D N 0.787 121.185 120.400 -0.002 0.000 2.423 147 D HA 0.323 4.963 4.640 -0.000 0.000 0.255 147 D C 0.929 177.245 176.300 0.028 0.000 1.174 147 D CA -0.031 53.985 54.000 0.027 0.000 1.008 147 D CB 0.680 41.522 40.800 0.070 0.000 1.101 147 D HN 0.530 nan 8.370 nan 0.000 0.516 148 A N -0.038 122.801 122.820 0.032 0.000 1.986 148 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 148 A C 1.845 179.464 177.584 0.058 0.000 1.171 148 A CA 1.693 53.748 52.037 0.030 0.000 0.640 148 A CB -0.799 18.217 19.000 0.026 0.000 0.811 148 A HN 0.565 nan 8.150 nan 0.000 0.451 149 E N -1.677 118.594 120.200 0.119 0.000 2.502 149 E HA 0.265 4.615 4.350 -0.000 0.000 0.194 149 E C 1.287 177.973 176.600 0.145 0.000 1.062 149 E CA 0.770 57.284 56.400 0.190 0.000 0.867 149 E CB -0.182 29.727 29.700 0.348 0.000 0.888 149 E HN 0.751 nan 8.360 nan 0.000 0.510 150 G N -0.669 108.150 108.800 0.032 0.000 2.195 150 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 150 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 150 G C -0.014 174.716 174.900 -0.283 0.000 0.984 150 G CA 0.135 45.138 45.100 -0.163 0.000 0.633 150 G HN 0.274 nan 8.290 nan 0.000 0.525 151 Y N 1.408 121.711 120.300 0.005 0.000 2.397 151 Y HA 0.470 5.020 4.550 -0.000 0.000 0.335 151 Y C 1.151 177.030 175.900 -0.035 0.000 1.213 151 Y CA 0.454 58.566 58.100 0.020 0.000 1.391 151 Y CB 0.820 39.325 38.460 0.075 0.000 1.293 151 Y HN 0.456 nan 8.280 nan 0.000 0.557 152 A N 2.720 125.598 122.820 0.096 0.000 2.340 152 A HA 0.359 4.679 4.320 -0.000 0.000 0.268 152 A C 0.330 177.956 177.584 0.069 0.000 1.100 152 A CA -0.412 51.607 52.037 -0.031 0.000 0.803 152 A CB 0.500 19.411 19.000 -0.148 0.000 1.043 152 A HN 0.780 nan 8.150 nan 0.000 0.488 153 L N 0.399 121.635 121.223 0.021 0.000 2.189 153 L HA 0.317 4.657 4.340 -0.000 0.000 0.199 153 L C 0.435 177.427 176.870 0.204 0.000 1.074 153 L CA 1.527 56.419 54.840 0.087 0.000 0.783 153 L CB -0.855 41.235 42.059 0.052 0.000 0.955 153 L HN 0.754 nan 8.230 nan 0.000 0.460 154 Y N -2.412 117.854 120.300 -0.057 0.000 2.609 154 Y HA 0.430 4.980 4.550 -0.000 0.000 0.336 154 Y C -1.484 174.348 175.900 -0.113 0.000 1.129 154 Y CA -1.397 56.715 58.100 0.019 0.000 1.040 154 Y CB 1.790 40.274 38.460 0.040 0.000 1.310 154 Y HN -0.202 nan 8.280 nan 0.000 0.460 155 F N 2.120 121.738 119.950 -0.553 0.000 2.540 155 F HA 0.702 5.229 4.527 -0.000 0.000 0.317 155 F C -0.137 175.185 175.800 -0.796 0.000 1.104 155 F CA -0.472 57.237 58.000 -0.484 0.000 0.913 155 F CB 2.287 41.095 39.000 -0.321 0.000 1.170 155 F HN 0.302 nan 8.300 nan 0.000 0.450 156 S N 1.203 116.777 115.700 -0.209 0.000 2.567 156 S HA 0.445 4.915 4.470 -0.000 0.000 0.270 156 S C 0.019 174.622 174.600 0.004 0.000 1.152 156 S CA -0.779 57.328 58.200 -0.155 0.000 0.835 156 S CB 1.456 64.610 63.200 -0.077 0.000 1.115 156 S HN 0.726 nan 8.310 nan 0.000 0.459 157 R N 0.775 121.294 120.500 0.031 0.000 2.300 157 R HA 0.353 4.693 4.340 -0.000 0.000 0.199 157 R C 0.836 177.168 176.300 0.055 0.000 0.920 157 R CA 0.398 56.525 56.100 0.045 0.000 1.046 157 R CB 0.098 30.426 30.300 0.046 0.000 0.984 157 R HN 0.551 nan 8.270 nan 0.000 0.493 158 A N 1.042 123.911 122.820 0.082 0.000 2.313 158 A HA 0.211 4.531 4.320 -0.000 0.000 0.261 158 A C 0.074 177.725 177.584 0.112 0.000 1.090 158 A CA -0.104 51.999 52.037 0.110 0.000 0.807 158 A CB 0.403 19.488 19.000 0.143 0.000 1.055 158 A HN 0.071 nan 8.150 nan 0.000 0.492 159 T N 2.439 117.075 114.554 0.136 0.000 2.855 159 T HA 0.437 4.787 4.350 -0.000 0.000 0.290 159 T C 0.132 175.073 174.700 0.402 0.000 0.941 159 T CA 0.437 62.578 62.100 0.068 0.000 1.030 159 T CB -1.298 67.386 68.868 -0.307 0.000 0.935 159 T HN 0.520 nan 8.240 nan 0.000 0.564 160 I N 0.858 121.659 120.570 0.385 0.000 2.608 160 I HA 0.683 4.853 4.170 -0.000 0.000 0.295 160 I C -2.961 173.328 176.117 0.286 0.000 1.049 160 I CA -3.520 57.996 61.300 0.359 0.000 1.063 160 I CB 2.662 40.816 38.000 0.257 0.000 1.248 160 I HN 0.108 nan 8.210 nan 0.000 0.424 161 P HA 0.009 nan 4.420 nan 0.000 0.276 161 P C -0.805 176.563 177.300 0.113 0.000 1.230 161 P CA -0.009 63.105 63.100 0.023 0.000 0.776 161 P CB 0.502 32.113 31.700 -0.148 0.000 0.888 162 W N 4.583 125.928 121.300 0.074 0.000 2.469 162 W HA 0.021 4.681 4.660 -0.000 0.000 0.321 162 W C -0.363 176.086 176.519 -0.117 0.000 1.415 162 W CA 0.408 57.838 57.345 0.142 0.000 1.308 162 W CB 0.215 29.773 29.460 0.164 0.000 1.368 162 W HN 0.360 nan 8.180 nan 0.000 0.546 163 D N 6.424 126.232 120.400 -0.986 0.000 2.453 163 D HA 0.025 4.665 4.640 -0.000 0.000 0.223 163 D C 1.559 177.261 176.300 -0.997 0.000 1.183 163 D CA 0.114 53.516 54.000 -0.996 0.000 0.933 163 D CB 0.478 40.575 40.800 -1.171 0.000 1.038 163 D HN 0.442 nan 8.370 nan 0.000 0.513 164 R N 2.746 123.041 120.500 -0.342 0.000 2.097 164 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 164 R C 0.663 176.941 176.300 -0.037 0.000 1.135 164 R CA 1.662 57.761 56.100 -0.001 0.000 0.934 164 R CB 0.120 30.530 30.300 0.183 0.000 0.846 164 R HN 0.399 nan 8.270 nan 0.000 0.431 165 D N -0.198 120.155 120.400 -0.078 0.000 2.092 165 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 165 D C 2.001 178.277 176.300 -0.041 0.000 0.994 165 D CA 1.761 55.739 54.000 -0.038 0.000 0.828 165 D CB -0.422 40.350 40.800 -0.047 0.000 0.963 165 D HN 0.407 nan 8.370 nan 0.000 0.450 166 R N 0.373 120.790 120.500 -0.139 0.000 2.092 166 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 166 R C 1.706 178.094 176.300 0.147 0.000 1.119 166 R CA 1.076 57.156 56.100 -0.034 0.000 0.970 166 R CB -0.621 29.646 30.300 -0.055 0.000 0.864 166 R HN 0.113 nan 8.270 nan 0.000 0.440 167 F N 1.312 121.205 119.950 -0.095 0.000 2.748 167 F HA 0.278 4.805 4.527 -0.000 0.000 0.299 167 F C 2.449 178.293 175.800 0.074 0.000 1.154 167 F CA -0.257 57.698 58.000 -0.074 0.000 1.446 167 F CB -0.760 38.019 39.000 -0.367 0.000 1.112 167 F HN 0.174 nan 8.300 nan 0.000 0.584 168 A N 0.526 123.487 122.820 0.235 0.000 1.930 168 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 168 A C 2.224 179.895 177.584 0.146 0.000 1.175 168 A CA 2.036 54.190 52.037 0.195 0.000 0.627 168 A CB -0.881 18.199 19.000 0.134 0.000 0.815 168 A HN 0.376 nan 8.150 nan 0.000 0.443 169 E N -1.069 119.204 120.200 0.122 0.000 2.216 169 E HA 0.419 4.769 4.350 -0.000 0.000 0.192 169 E C 0.955 177.602 176.600 0.078 0.000 0.973 169 E CA 1.053 57.505 56.400 0.087 0.000 0.851 169 E CB -0.248 29.490 29.700 0.064 0.000 0.804 169 E HN 1.443 nan 8.360 nan 0.000 0.477 170 G N -1.368 107.496 108.800 0.106 0.000 2.387 170 G HA2 0.438 4.398 3.960 -0.000 0.000 0.294 170 G HA3 0.438 4.398 3.960 -0.000 0.000 0.294 170 G C -0.992 173.914 174.900 0.011 0.000 1.509 170 G CA -0.434 44.689 45.100 0.039 0.000 0.806 170 G HN 0.273 nan 8.290 nan 0.000 0.546 171 L N -0.098 121.016 121.223 -0.181 0.000 3.069 171 L HA 0.392 4.732 4.340 -0.000 0.000 0.271 171 L C 1.635 178.245 176.870 -0.433 0.000 1.201 171 L CA 0.086 54.625 54.840 -0.503 0.000 1.015 171 L CB 0.595 42.148 42.059 -0.843 0.000 1.371 171 L HN 0.679 nan 8.230 nan 0.000 0.574 172 E N -1.496 118.593 120.200 -0.186 0.000 2.478 172 E HA 0.087 4.437 4.350 -0.000 0.000 0.194 172 E C 0.581 177.163 176.600 -0.031 0.000 1.045 172 E CA 0.268 56.593 56.400 -0.126 0.000 0.868 172 E CB 0.512 30.163 29.700 -0.081 0.000 0.885 172 E HN 0.096 nan 8.360 nan 0.000 0.505 173 T N -0.330 114.246 114.554 0.037 0.000 2.893 173 T HA 0.569 4.919 4.350 -0.000 0.000 0.291 173 T C -1.412 173.440 174.700 0.252 0.000 1.028 173 T CA -0.700 61.469 62.100 0.116 0.000 0.995 173 T CB 1.435 70.359 68.868 0.094 0.000 1.051 173 T HN -0.185 nan 8.240 nan 0.000 0.470 174 V N 3.008 123.071 119.914 0.249 0.000 2.876 174 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 174 V C 1.070 177.325 176.094 0.268 0.000 1.085 174 V CA -0.173 62.346 62.300 0.365 0.000 0.945 174 V CB 2.098 34.129 31.823 0.348 0.000 1.017 174 V HN 1.077 nan 8.190 nan 0.000 0.428 175 G N 1.501 110.449 108.800 0.247 0.000 2.522 175 G HA2 0.110 4.070 3.960 -0.000 0.000 0.223 175 G HA3 0.110 4.070 3.960 -0.000 0.000 0.223 175 G C 0.057 175.050 174.900 0.154 0.000 1.565 175 G CA 0.434 45.602 45.100 0.113 0.000 1.053 175 G HN 0.684 nan 8.290 nan 0.000 0.547 176 D N -0.357 120.089 120.400 0.078 0.000 2.582 176 D HA 0.056 4.696 4.640 -0.000 0.000 0.246 176 D C 1.174 177.498 176.300 0.040 0.000 1.334 176 D CA -0.213 53.868 54.000 0.135 0.000 0.805 176 D CB 0.088 40.960 40.800 0.120 0.000 1.087 176 D HN 0.453 nan 8.370 nan 0.000 0.499 177 N N 0.024 118.668 118.700 -0.093 0.000 2.299 177 N HA -0.042 4.698 4.740 -0.000 0.000 0.187 177 N C 0.415 175.760 175.510 -0.276 0.000 1.099 177 N CA -0.191 52.725 53.050 -0.222 0.000 0.867 177 N CB 0.120 38.392 38.487 -0.358 0.000 0.974 177 N HN -0.035 nan 8.380 nan 0.000 0.477 178 F N 1.413 121.330 119.950 -0.054 0.000 2.429 178 F HA 0.357 4.884 4.527 -0.000 0.000 0.348 178 F C 0.631 176.375 175.800 -0.092 0.000 1.109 178 F CA -0.406 57.552 58.000 -0.069 0.000 1.232 178 F CB 0.985 39.948 39.000 -0.062 0.000 1.157 178 F HN -0.185 nan 8.300 nan 0.000 0.564 179 L N 3.844 125.128 121.223 0.101 0.000 2.356 179 L HA 0.456 4.796 4.340 -0.000 0.000 0.277 179 L C -0.240 176.648 176.870 0.031 0.000 0.996 179 L CA -0.773 54.074 54.840 0.011 0.000 0.822 179 L CB 1.925 43.955 42.059 -0.049 0.000 1.256 179 L HN 0.550 nan 8.230 nan 0.000 0.413 180 R N 2.237 122.745 120.500 0.013 0.000 2.207 180 R HA 0.225 4.565 4.340 -0.000 0.000 0.334 180 R C -0.635 175.706 176.300 0.068 0.000 1.013 180 R CA -0.730 55.388 56.100 0.031 0.000 0.858 180 R CB 0.626 30.919 30.300 -0.012 0.000 1.094 180 R HN 0.536 nan 8.270 nan 0.000 0.457 181 H N 4.793 123.872 119.070 0.014 0.000 2.803 181 H HA 0.179 4.735 4.556 -0.000 0.000 0.330 181 H C -0.681 174.638 175.328 -0.015 0.000 1.057 181 H CA 0.200 56.276 56.048 0.047 0.000 1.458 181 H CB 0.453 30.342 29.762 0.212 0.000 1.470 181 H HN 0.434 nan 8.280 nan 0.000 0.560 182 L N 3.353 124.289 121.223 -0.479 0.000 2.334 182 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 182 L C 1.196 177.575 176.870 -0.818 0.000 1.020 182 L CA -0.976 53.568 54.840 -0.493 0.000 0.812 182 L CB 1.727 43.622 42.059 -0.272 0.000 1.264 182 L HN 0.818 nan 8.230 nan 0.000 0.439 183 G N 2.471 110.940 108.800 -0.551 0.000 3.213 183 G HA2 0.361 4.320 3.960 -0.000 0.000 0.263 183 G HA3 0.361 4.320 3.960 -0.000 0.000 0.263 183 G C -0.319 174.312 174.900 -0.449 0.000 0.829 183 G CA 0.115 44.895 45.100 -0.533 0.000 1.983 183 G HN 0.495 nan 8.290 nan 0.000 0.616 184 I N 0.820 121.035 120.570 -0.591 0.000 2.517 184 I HA 0.414 4.584 4.170 -0.000 0.000 0.280 184 I C -1.333 174.520 176.117 -0.440 0.000 1.061 184 I CA -1.149 59.936 61.300 -0.359 0.000 1.091 184 I CB 1.060 38.924 38.000 -0.227 0.000 1.205 184 I HN 0.199 nan 8.210 nan 0.000 0.459 185 Y N 5.445 125.625 120.300 -0.199 0.000 2.353 185 Y HA 0.578 5.128 4.550 -0.000 0.000 0.340 185 Y C 0.934 176.520 175.900 -0.522 0.000 0.972 185 Y CA -0.737 57.121 58.100 -0.405 0.000 1.157 185 Y CB 1.946 40.058 38.460 -0.579 0.000 1.157 185 Y HN 0.553 nan 8.280 nan 0.000 0.495 186 G N 3.858 112.479 108.800 -0.298 0.000 2.348 186 G HA2 0.596 4.556 3.960 -0.000 0.000 0.312 186 G HA3 0.596 4.556 3.960 -0.000 0.000 0.312 186 G C -1.513 173.249 174.900 -0.231 0.000 1.126 186 G CA -0.410 44.562 45.100 -0.213 0.000 0.865 186 G HN 0.757 nan 8.290 nan 0.000 0.474 187 Y N -1.015 119.289 120.300 0.007 0.000 2.717 187 Y HA 0.505 5.055 4.550 -0.000 0.000 0.345 187 Y C -0.282 175.639 175.900 0.034 0.000 1.187 187 Y CA -1.783 56.315 58.100 -0.003 0.000 1.128 187 Y CB 1.047 39.537 38.460 0.050 0.000 1.360 187 Y HN 0.455 nan 8.280 nan 0.000 0.467 188 R N 0.691 121.338 120.500 0.245 0.000 2.490 188 R HA 0.524 4.864 4.340 -0.000 0.000 0.278 188 R C 0.937 177.289 176.300 0.087 0.000 1.069 188 R CA 0.381 56.563 56.100 0.138 0.000 1.080 188 R CB 1.383 31.755 30.300 0.121 0.000 1.030 188 R HN 0.898 nan 8.270 nan 0.000 0.491 189 A N 2.621 125.460 122.820 0.031 0.000 1.917 189 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 189 A C 2.139 179.726 177.584 0.004 0.000 1.182 189 A CA 2.108 54.153 52.037 0.012 0.000 0.633 189 A CB -1.189 17.856 19.000 0.074 0.000 0.819 189 A HN 0.951 nan 8.150 nan 0.000 0.448 190 G N -1.715 107.106 108.800 0.035 0.000 2.450 190 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 190 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 190 G C 1.422 176.315 174.900 -0.012 0.000 1.130 190 G CA 1.182 46.289 45.100 0.011 0.000 0.760 190 G HN 0.513 nan 8.290 nan 0.000 0.557 191 F N 1.224 121.121 119.950 -0.089 0.000 2.206 191 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 191 F C 2.487 178.168 175.800 -0.198 0.000 1.090 191 F CA 0.763 58.698 58.000 -0.108 0.000 1.323 191 F CB -0.037 38.973 39.000 0.018 0.000 1.028 191 F HN 0.087 nan 8.300 nan 0.000 0.492 192 I N 0.009 120.433 120.570 -0.244 0.000 2.226 192 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 192 I C 2.467 178.419 176.117 -0.274 0.000 1.100 192 I CA 1.306 62.386 61.300 -0.366 0.000 1.374 192 I CB -0.581 37.186 38.000 -0.388 0.000 1.057 192 I HN 0.074 nan 8.210 nan 0.000 0.413 193 R N 0.435 120.797 120.500 -0.231 0.000 2.081 193 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 193 R C 2.488 178.589 176.300 -0.332 0.000 1.131 193 R CA 1.494 57.469 56.100 -0.207 0.000 0.960 193 R CB -0.374 29.837 30.300 -0.149 0.000 0.856 193 R HN 0.336 nan 8.270 nan 0.000 0.436 194 R N -0.094 120.113 120.500 -0.488 0.000 2.075 194 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 194 R C 2.118 177.720 176.300 -1.162 0.000 1.126 194 R CA 1.426 57.039 56.100 -0.811 0.000 0.963 194 R CB -0.425 29.363 30.300 -0.854 0.000 0.858 194 R HN 0.242 nan 8.270 nan 0.000 0.435 195 Y N 1.042 120.665 120.300 -1.129 0.000 2.081 195 Y HA -0.277 4.272 4.550 -0.000 0.000 0.280 195 Y C 2.034 177.705 175.900 -0.382 0.000 1.163 195 Y CA 2.241 59.859 58.100 -0.802 0.000 1.135 195 Y CB -0.125 38.028 38.460 -0.511 0.000 0.970 195 Y HN 0.058 nan 8.280 nan 0.000 0.498 196 V N -1.811 118.068 119.914 -0.057 0.000 3.217 196 V HA -0.095 4.025 4.120 -0.000 0.000 0.264 196 V C 1.464 177.496 176.094 -0.104 0.000 1.135 196 V CA 1.788 64.088 62.300 -0.000 0.000 1.142 196 V CB -0.645 31.204 31.823 0.043 0.000 0.754 196 V HN 0.470 nan 8.190 nan 0.000 0.484 197 N N -0.873 117.682 118.700 -0.240 0.000 2.416 197 N HA -0.011 4.729 4.740 -0.000 0.000 0.177 197 N C 0.165 175.588 175.510 -0.146 0.000 1.036 197 N CA 0.254 53.183 53.050 -0.201 0.000 0.901 197 N CB 0.054 38.387 38.487 -0.256 0.000 0.976 197 N HN 0.510 nan 8.380 nan 0.000 0.444 198 W N 2.375 123.491 121.300 -0.306 0.000 2.190 198 W HA 0.152 4.812 4.660 -0.000 0.000 0.330 198 W C 0.997 177.406 176.519 -0.184 0.000 1.299 198 W CA -0.764 56.330 57.345 -0.419 0.000 1.215 198 W CB -0.377 28.604 29.460 -0.798 0.000 1.147 198 W HN 0.028 nan 8.180 nan 0.000 0.563 199 Q N 4.451 124.371 119.800 0.200 0.000 2.337 199 Q HA 0.224 4.564 4.340 -0.000 0.000 0.270 199 Q C -2.243 173.881 176.000 0.207 0.000 1.002 199 Q CA -1.608 54.307 55.803 0.186 0.000 0.888 199 Q CB -0.893 27.960 28.738 0.192 0.000 1.222 199 Q HN 0.219 nan 8.270 nan 0.000 0.400 200 P HA 0.018 nan 4.420 nan 0.000 0.264 200 P C -0.266 176.974 177.300 -0.101 0.000 1.179 200 P CA 0.554 63.668 63.100 0.024 0.000 0.763 200 P CB 0.656 32.427 31.700 0.118 0.000 0.806 201 S N 3.837 119.340 115.700 -0.328 0.000 2.632 201 S HA 0.416 4.886 4.470 -0.000 0.000 0.271 201 S C -1.662 172.518 174.600 -0.701 0.000 1.260 201 S CA -1.148 56.599 58.200 -0.756 0.000 1.010 201 S CB 0.867 63.390 63.200 -1.128 0.000 0.965 201 S HN 0.268 nan 8.310 nan 0.000 0.534 202 P HA -0.023 nan 4.420 nan 0.000 0.218 202 P C 1.730 178.803 177.300 -0.378 0.000 1.152 202 P CA 0.421 63.251 63.100 -0.450 0.000 0.826 202 P CB -0.036 31.395 31.700 -0.449 0.000 0.790 203 L N 0.831 121.743 121.223 -0.517 0.000 2.083 203 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 203 L C 2.481 179.253 176.870 -0.163 0.000 1.083 203 L CA 2.199 56.895 54.840 -0.240 0.000 0.752 203 L CB -0.644 41.320 42.059 -0.158 0.000 0.899 203 L HN 0.090 nan 8.230 nan 0.000 0.433 204 E N -1.646 118.383 120.200 -0.285 0.000 2.204 204 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 204 E C 1.683 178.169 176.600 -0.190 0.000 0.989 204 E CA 1.421 57.684 56.400 -0.228 0.000 0.824 204 E CB -0.439 29.092 29.700 -0.281 0.000 0.756 204 E HN 0.627 nan 8.360 nan 0.000 0.477 205 H N 0.463 119.491 119.070 -0.070 0.000 2.403 205 H HA 0.104 4.660 4.556 -0.000 0.000 0.298 205 H C 2.093 177.406 175.328 -0.025 0.000 1.059 205 H CA 1.216 57.239 56.048 -0.042 0.000 1.363 205 H CB 0.132 29.861 29.762 -0.055 0.000 1.410 205 H HN 0.121 nan 8.280 nan 0.000 0.528 206 I N 0.523 121.132 120.570 0.065 0.000 2.202 206 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 206 I C 1.250 177.399 176.117 0.053 0.000 1.091 206 I CA 0.927 62.257 61.300 0.049 0.000 1.368 206 I CB -0.048 37.970 38.000 0.030 0.000 1.058 206 I HN 0.287 nan 8.210 nan 0.000 0.410 210 E N 1.823 122.057 120.200 0.057 0.000 2.171 210 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 210 E C 1.506 178.197 176.600 0.150 0.000 0.997 210 E CA 2.191 58.660 56.400 0.116 0.000 0.810 210 E CB -0.548 29.198 29.700 0.077 0.000 0.738 210 E HN 0.831 nan 8.360 nan 0.000 0.467 211 Q N 0.055 119.861 119.800 0.009 0.000 2.181 211 Q HA -0.013 4.327 4.340 -0.000 0.000 0.205 211 Q C 2.427 178.441 176.000 0.024 0.000 0.980 211 Q CA 1.437 57.194 55.803 -0.077 0.000 0.862 211 Q CB -0.399 28.057 28.738 -0.470 0.000 0.905 211 Q HN 0.549 nan 8.270 nan 0.000 0.429 212 L N 0.637 121.879 121.223 0.032 0.000 2.275 212 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 212 L C 2.694 179.646 176.870 0.138 0.000 1.119 212 L CA 0.963 55.868 54.840 0.107 0.000 0.790 212 L CB -0.534 41.573 42.059 0.081 0.000 0.919 212 L HN 0.272 nan 8.230 nan 0.000 0.443 213 R N 0.481 121.053 120.500 0.120 0.000 2.105 213 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 213 R C 2.166 178.572 176.300 0.178 0.000 1.135 213 R CA 1.494 57.653 56.100 0.099 0.000 0.967 213 R CB -0.114 30.179 30.300 -0.012 0.000 0.861 213 R HN 0.185 nan 8.270 nan 0.000 0.442 214 V N 1.441 121.554 119.914 0.332 0.000 2.343 214 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 214 V C 2.369 178.622 176.094 0.266 0.000 1.051 214 V CA 1.596 64.158 62.300 0.436 0.000 1.036 214 V CB -0.406 31.817 31.823 0.667 0.000 0.654 214 V HN 0.344 nan 8.190 nan 0.000 0.451 215 L N -1.001 120.370 121.223 0.246 0.000 2.156 215 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 215 L C 2.420 179.353 176.870 0.106 0.000 1.095 215 L CA 1.628 56.591 54.840 0.205 0.000 0.770 215 L CB -0.562 41.665 42.059 0.280 0.000 0.914 215 L HN 0.574 nan 8.230 nan 0.000 0.439 216 W N 0.799 122.017 121.300 -0.136 0.000 2.363 216 W HA -0.252 4.408 4.660 -0.000 0.000 0.296 216 W C 1.259 177.462 176.519 -0.526 0.000 1.212 216 W CA 1.258 58.400 57.345 -0.339 0.000 1.260 216 W CB -0.217 28.960 29.460 -0.472 0.000 1.131 216 W HN 0.145 nan 8.180 nan 0.000 0.530 217 Y N 0.660 120.718 120.300 -0.403 0.000 2.495 217 Y HA 0.263 4.813 4.550 -0.000 0.000 0.293 217 Y C 1.750 177.452 175.900 -0.330 0.000 1.186 217 Y CA 0.645 58.371 58.100 -0.623 0.000 1.266 217 Y CB -0.215 37.455 38.460 -1.317 0.000 1.101 217 Y HN 0.137 nan 8.280 nan 0.000 0.517 218 G N 0.009 108.742 108.800 -0.111 0.000 2.160 218 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 218 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 218 G C -0.053 174.907 174.900 0.099 0.000 1.008 218 G CA -0.123 44.965 45.100 -0.020 0.000 0.724 218 G HN 0.260 nan 8.290 nan 0.000 0.514 219 E N 0.175 120.491 120.200 0.193 0.000 2.248 219 E HA 0.451 4.801 4.350 -0.000 0.000 0.272 219 E C 0.558 177.315 176.600 0.261 0.000 1.008 219 E CA -0.445 56.138 56.400 0.304 0.000 0.856 219 E CB 1.097 31.140 29.700 0.571 0.000 1.120 219 E HN 0.368 nan 8.360 nan 0.000 0.397 220 K N 1.312 121.849 120.400 0.228 0.000 2.090 220 K HA 0.560 4.880 4.320 -0.000 0.000 0.249 220 K C -0.043 176.736 176.600 0.297 0.000 0.995 220 K CA -0.625 55.807 56.287 0.242 0.000 0.914 220 K CB 0.983 33.574 32.500 0.151 0.000 1.057 220 K HN 0.370 nan 8.250 nan 0.000 0.462 221 I N 1.594 122.383 120.570 0.366 0.000 2.500 221 I HA 0.113 4.282 4.170 -0.000 0.000 0.286 221 I C -0.593 175.683 176.117 0.265 0.000 1.063 221 I CA -0.765 60.719 61.300 0.307 0.000 1.062 221 I CB 1.542 39.748 38.000 0.342 0.000 1.223 221 I HN 0.609 nan 8.210 nan 0.000 0.435 222 H N 6.098 125.193 119.070 0.040 0.000 2.525 222 H HA 0.606 5.162 4.556 -0.000 0.000 0.339 222 H C -1.271 173.971 175.328 -0.144 0.000 1.109 222 H CA -0.166 55.699 56.048 -0.306 0.000 1.352 222 H CB 1.247 30.733 29.762 -0.460 0.000 1.461 222 H HN 0.274 nan 8.280 nan 0.000 0.533 223 V N 4.550 123.937 119.914 -0.878 0.000 2.443 223 V HA 0.542 4.662 4.120 -0.000 0.000 0.293 223 V C -0.043 175.654 176.094 -0.662 0.000 1.021 223 V CA -0.575 61.417 62.300 -0.513 0.000 0.848 223 V CB 1.071 32.725 31.823 -0.281 0.000 0.998 223 V HN 1.044 nan 8.190 nan 0.000 0.424 224 A N 4.469 127.088 122.820 -0.334 0.000 2.310 224 A HA 0.757 5.077 4.320 -0.000 0.000 0.299 224 A C -0.339 177.176 177.584 -0.115 0.000 1.147 224 A CA -0.432 51.515 52.037 -0.149 0.000 0.818 224 A CB 1.110 20.102 19.000 -0.014 0.000 1.096 224 A HN 0.693 nan 8.150 nan 0.000 0.495 225 V N 2.901 122.762 119.914 -0.088 0.000 2.318 225 V HA 0.476 4.596 4.120 -0.000 0.000 0.271 225 V C 0.935 177.003 176.094 -0.044 0.000 1.030 225 V CA 0.050 62.309 62.300 -0.067 0.000 0.844 225 V CB 0.350 32.136 31.823 -0.063 0.000 1.015 225 V HN 1.147 nan 8.190 nan 0.000 0.460 239 D N -0.656 119.733 120.400 -0.019 0.000 2.588 239 D HA 0.653 5.293 4.640 -0.000 0.000 0.268 239 D C 0.841 177.130 176.300 -0.019 0.000 1.176 239 D CA 0.393 54.382 54.000 -0.019 0.000 1.080 239 D CB 0.023 40.814 40.800 -0.014 0.000 1.186 239 D HN 1.438 nan 8.370 nan 0.000 0.619 240 L N 0.310 121.522 121.223 -0.017 0.000 2.776 240 L HA 0.212 4.552 4.340 -0.000 0.000 0.283 240 L C 0.357 177.217 176.870 -0.016 0.000 1.194 240 L CA 0.281 55.111 54.840 -0.016 0.000 0.947 240 L CB -2.111 nan 42.059 nan 0.000 1.255 240 L HN 0.531 nan 8.230 nan 0.000 0.481 241 E N 2.621 122.810 120.200 -0.018 0.000 2.320 241 E HA 0.766 5.116 4.350 -0.000 0.000 0.264 241 E C 0.678 177.266 176.600 -0.020 0.000 0.923 241 E CA -0.542 55.846 56.400 -0.020 0.000 0.796 241 E CB 0.764 30.449 29.700 -0.025 0.000 1.262 241 E HN 0.569 nan 8.360 nan 0.000 0.428 242 R N 1.110 121.597 120.500 -0.022 0.000 2.397 242 R HA 0.184 4.524 4.340 -0.000 0.000 0.241 242 R C 0.542 176.825 176.300 -0.029 0.000 0.914 242 R CA 0.099 56.185 56.100 -0.022 0.000 1.071 242 R CB -0.987 29.302 30.300 -0.018 0.000 1.116 242 R HN 0.370 nan 8.270 nan 0.000 0.524 243 V N 2.446 122.338 119.914 -0.036 0.000 2.324 243 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 243 V C 2.391 178.449 176.094 -0.060 0.000 1.060 243 V CA 2.191 64.459 62.300 -0.052 0.000 1.042 243 V CB -0.408 31.379 31.823 -0.061 0.000 0.650 243 V HN 0.302 nan 8.190 nan 0.000 0.450 244 R N 0.447 120.919 120.500 -0.047 0.000 2.134 244 R HA -0.259 4.081 4.340 -0.000 0.000 0.248 244 R C 2.319 178.598 176.300 -0.036 0.000 1.143 244 R CA 2.006 58.083 56.100 -0.039 0.000 0.957 244 R CB -1.448 28.839 30.300 -0.022 0.000 0.867 244 R HN 0.574 nan 8.270 nan 0.000 0.441 245 A N 1.470 124.273 122.820 -0.029 0.000 1.841 245 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 245 A C 1.123 178.689 177.584 -0.030 0.000 1.195 245 A CA 0.566 52.589 52.037 -0.024 0.000 0.611 245 A CB -0.434 18.555 19.000 -0.019 0.000 0.835 245 A HN 0.387 nan 8.150 nan 0.000 0.443 246 E N 0.000 120.179 120.200 -0.035 0.000 2.725 246 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 246 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 246 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440