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 1m2x_1_D DATA FIRST_RESID 41 DATA SEQUENCE DVKIEXKLKD NLYVYTTYNT FNGTXKYAAN AVYLVTDKGV VVIDCPWGED DATA SEQUENCE KFKSFTDEIY XKKHGKKXVI MNIATHSHDD RAGGLEYFGK IXGAKTYSTK DATA SEQUENCE MTDSILAKEN XXXXXXXXXX XXXXXXKPRA QYTFDNNKSF KVGKSEFQVY DATA SEQUENCE YPGKGHTADN VVVWFXXXPK EXXXKVLVGG CIIKSADSKD LGYIGEAYVN DATA SEQUENCE DWTQSVHNIQ QKFSGAQYVV AGHDDXXXXX XXXXXXWKDQ RSIQHTLDLI DATA SEQUENCE NEYQQKQ 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 41 D HA 0.000 nan 4.640 nan 0.000 0.175 41 D C 0.000 176.461 176.300 0.268 0.000 2.045 41 D CA 0.000 54.111 54.000 0.185 0.000 0.868 41 D CB 0.000 40.906 40.800 0.176 0.000 0.688 42 V N 3.705 123.777 119.914 0.264 0.000 2.482 42 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 42 V C -0.251 176.029 176.094 0.310 0.000 1.026 42 V CA -0.885 61.599 62.300 0.307 0.000 0.856 42 V CB 1.724 33.750 31.823 0.338 0.000 1.001 42 V HN 0.541 nan 8.190 nan 0.000 0.424 43 K N 5.203 125.804 120.400 0.335 0.000 2.211 43 K HA 0.730 5.050 4.320 -0.000 0.000 0.275 43 K C -1.219 175.568 176.600 0.311 0.000 1.024 43 K CA -0.450 56.020 56.287 0.306 0.000 0.887 43 K CB 1.004 33.706 32.500 0.337 0.000 1.084 43 K HN 0.672 nan 8.250 nan 0.000 0.463 44 I N 3.811 124.553 120.570 0.286 0.000 2.498 44 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 44 I C -0.343 175.927 176.117 0.256 0.000 1.032 44 I CA -0.619 60.868 61.300 0.311 0.000 1.073 44 I CB 2.013 40.223 38.000 0.350 0.000 1.251 44 I HN 0.695 nan 8.210 nan 0.000 0.426 48 L N 2.863 123.812 121.223 -0.456 0.000 2.262 48 L HA 0.428 4.768 4.340 -0.000 0.000 0.197 48 L C -0.577 176.104 176.870 -0.315 0.000 1.073 48 L CA 1.536 56.133 54.840 -0.405 0.000 0.800 48 L CB 0.072 41.819 42.059 -0.520 0.000 0.987 48 L HN 0.636 nan 8.230 nan 0.000 0.470 49 K N -0.321 119.878 120.400 -0.335 0.000 2.587 49 K HA 0.345 4.665 4.320 -0.000 0.000 0.256 49 K C -0.326 176.127 176.600 -0.245 0.000 0.974 49 K CA 0.309 56.478 56.287 -0.197 0.000 0.855 49 K CB 0.724 33.178 32.500 -0.077 0.000 1.292 49 K HN 0.180 nan 8.250 nan 0.000 0.444 50 D N 2.109 122.400 120.400 -0.183 0.000 3.996 50 D HA -0.272 4.368 4.640 -0.000 0.000 0.140 50 D C -0.121 176.052 176.300 -0.211 0.000 0.829 50 D CA 2.172 56.084 54.000 -0.147 0.000 1.111 50 D CB -0.584 40.156 40.800 -0.100 0.000 0.516 50 D HN 0.735 nan 8.370 nan 0.000 0.517 51 N N 0.188 118.794 118.700 -0.156 0.000 2.279 51 N HA 0.192 4.932 4.740 -0.000 0.000 0.226 51 N C -0.492 174.932 175.510 -0.143 0.000 1.126 51 N CA -0.121 52.886 53.050 -0.072 0.000 0.846 51 N CB 0.285 38.785 38.487 0.021 0.000 1.050 51 N HN 0.249 nan 8.380 nan 0.000 0.502 52 L N 1.166 122.146 121.223 -0.404 0.000 2.296 52 L HA 0.403 4.743 4.340 -0.000 0.000 0.286 52 L C -1.344 175.118 176.870 -0.679 0.000 1.023 52 L CA -0.685 53.863 54.840 -0.487 0.000 0.812 52 L CB 0.430 42.137 42.059 -0.585 0.000 1.223 52 L HN -0.055 nan 8.230 nan 0.000 0.421 53 Y N 3.444 123.377 120.300 -0.612 0.000 2.485 53 Y HA 0.606 5.156 4.550 -0.000 0.000 0.345 53 Y C -0.274 175.284 175.900 -0.571 0.000 0.998 53 Y CA -0.859 56.863 58.100 -0.630 0.000 1.059 53 Y CB 2.075 39.962 38.460 -0.954 0.000 1.234 53 Y HN 0.350 nan 8.280 nan 0.000 0.461 54 V N 5.342 125.099 119.914 -0.263 0.000 2.398 54 V HA 0.537 4.657 4.120 -0.000 0.000 0.286 54 V C -1.480 174.601 176.094 -0.022 0.000 1.026 54 V CA -0.603 61.516 62.300 -0.302 0.000 0.868 54 V CB 0.379 31.858 31.823 -0.572 0.000 0.982 54 V HN 0.679 nan 8.190 nan 0.000 0.443 55 Y N 3.208 123.468 120.300 -0.067 0.000 2.468 55 Y HA 0.894 5.444 4.550 -0.000 0.000 0.342 55 Y C -0.346 175.544 175.900 -0.017 0.000 1.021 55 Y CA -0.800 57.349 58.100 0.081 0.000 1.079 55 Y CB 2.072 40.715 38.460 0.304 0.000 1.226 55 Y HN 0.485 nan 8.280 nan 0.000 0.460 56 T N 2.824 117.444 114.554 0.110 0.000 2.886 56 T HA 0.587 4.937 4.350 -0.000 0.000 0.292 56 T C -0.627 174.000 174.700 -0.122 0.000 1.012 56 T CA -0.772 61.271 62.100 -0.096 0.000 0.982 56 T CB 1.504 70.327 68.868 -0.075 0.000 1.018 56 T HN 0.918 nan 8.240 nan 0.000 0.451 57 T N 0.072 114.488 114.554 -0.229 0.000 2.916 57 T HA 0.793 5.142 4.350 -0.000 0.000 0.292 57 T C -1.443 173.048 174.700 -0.349 0.000 1.064 57 T CA -0.834 61.185 62.100 -0.135 0.000 1.011 57 T CB 1.188 70.135 68.868 0.132 0.000 1.152 57 T HN 0.460 nan 8.240 nan 0.000 0.510 58 Y N 0.192 120.636 120.300 0.240 0.000 2.446 58 Y HA 0.713 5.263 4.550 -0.000 0.000 0.345 58 Y C 0.170 176.127 175.900 0.095 0.000 0.984 58 Y CA -1.056 57.179 58.100 0.225 0.000 1.058 58 Y CB 2.097 40.646 38.460 0.148 0.000 1.220 58 Y HN 0.681 nan 8.280 nan 0.000 0.455 59 N N 0.664 119.455 118.700 0.153 0.000 2.454 59 N HA 0.282 5.022 4.740 -0.000 0.000 0.291 59 N C -1.690 173.783 175.510 -0.062 0.000 1.079 59 N CA -0.435 52.480 53.050 -0.225 0.000 0.893 59 N CB 1.875 39.777 38.487 -0.975 0.000 1.512 59 N HN 0.606 nan 8.380 nan 0.000 0.497 60 T N 3.464 117.927 114.554 -0.152 0.000 2.743 60 T HA 0.451 4.801 4.350 -0.000 0.000 0.293 60 T C -0.473 174.107 174.700 -0.200 0.000 0.945 60 T CA 0.041 62.099 62.100 -0.070 0.000 1.030 60 T CB -0.080 68.737 68.868 -0.086 0.000 0.912 60 T HN 0.212 nan 8.240 nan 0.000 0.483 61 F N 3.598 123.534 119.950 -0.023 0.000 2.403 61 F HA 0.359 4.885 4.527 -0.000 0.000 0.355 61 F C 0.836 176.646 175.800 0.017 0.000 1.119 61 F CA -1.184 56.829 58.000 0.022 0.000 1.007 61 F CB 0.754 39.848 39.000 0.157 0.000 1.194 61 F HN 0.511 nan 8.300 nan 0.000 0.443 62 N N 2.671 121.430 118.700 0.100 0.000 2.725 62 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 62 N C 1.126 176.659 175.510 0.039 0.000 1.031 62 N CA 1.202 54.293 53.050 0.069 0.000 0.720 62 N CB -1.065 37.490 38.487 0.114 0.000 0.930 62 N HN 1.127 nan 8.380 nan 0.000 0.543 63 G N -2.729 106.073 108.800 0.004 0.000 2.241 63 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 63 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 63 G C 0.414 175.290 174.900 -0.040 0.000 0.998 63 G CA 0.779 45.869 45.100 -0.017 0.000 0.621 63 G HN 0.554 nan 8.290 nan 0.000 0.519 67 Y N 1.214 121.686 120.300 0.288 0.000 2.320 67 Y HA 0.621 5.171 4.550 -0.000 0.000 0.324 67 Y C 0.541 176.748 175.900 0.512 0.000 1.190 67 Y CA -0.155 58.178 58.100 0.387 0.000 1.215 67 Y CB 1.998 40.723 38.460 0.441 0.000 1.221 67 Y HN 0.603 nan 8.280 nan 0.000 0.486 68 A N 1.676 124.899 122.820 0.672 0.000 2.340 68 A HA 0.897 5.217 4.320 -0.000 0.000 0.331 68 A C -1.056 176.782 177.584 0.423 0.000 1.140 68 A CA -0.503 51.757 52.037 0.372 0.000 0.801 68 A CB 0.652 19.795 19.000 0.237 0.000 1.234 68 A HN 0.810 nan 8.150 nan 0.000 0.469 69 A N 2.529 125.450 122.820 0.169 0.000 2.330 69 A HA 0.678 4.998 4.320 -0.000 0.000 0.313 69 A C -0.722 176.699 177.584 -0.271 0.000 1.124 69 A CA -0.805 51.156 52.037 -0.127 0.000 0.774 69 A CB 0.695 19.600 19.000 -0.159 0.000 1.198 69 A HN 0.773 nan 8.150 nan 0.000 0.465 70 N N 0.821 119.304 118.700 -0.362 0.000 2.361 70 N HA 0.768 5.508 4.740 -0.000 0.000 0.302 70 N C -0.265 174.905 175.510 -0.567 0.000 1.074 70 N CA -0.025 52.773 53.050 -0.421 0.000 0.850 70 N CB 2.197 40.497 38.487 -0.312 0.000 1.228 70 N HN 0.893 nan 8.380 nan 0.000 0.491 71 A N 0.336 122.680 122.820 -0.794 0.000 2.534 71 A HA 0.796 5.116 4.320 -0.000 0.000 0.300 71 A C -1.045 176.145 177.584 -0.656 0.000 1.223 71 A CA -0.575 51.009 52.037 -0.754 0.000 0.666 71 A CB 0.910 19.365 19.000 -0.909 0.000 1.316 71 A HN 0.481 nan 8.150 nan 0.000 0.468 72 V N -2.612 117.129 119.914 -0.288 0.000 3.159 72 V HA 0.934 5.054 4.120 -0.000 0.000 0.308 72 V C -1.133 175.082 176.094 0.200 0.000 1.190 72 V CA -0.756 61.475 62.300 -0.115 0.000 1.037 72 V CB 1.345 32.957 31.823 -0.352 0.000 1.060 72 V HN 1.912 nan 8.190 nan 0.000 0.437 73 Y N 1.784 122.149 120.300 0.108 0.000 2.534 73 Y HA 0.901 5.451 4.550 -0.000 0.000 0.345 73 Y C -1.492 174.372 175.900 -0.059 0.000 1.031 73 Y CA -1.899 56.226 58.100 0.042 0.000 1.022 73 Y CB 1.865 40.386 38.460 0.102 0.000 1.292 73 Y HN 0.866 nan 8.280 nan 0.000 0.459 74 L N 3.481 124.780 121.223 0.127 0.000 2.333 74 L HA 0.778 5.118 4.340 -0.000 0.000 0.280 74 L C -1.494 175.429 176.870 0.088 0.000 1.004 74 L CA -0.834 54.023 54.840 0.029 0.000 0.820 74 L CB 1.891 43.924 42.059 -0.043 0.000 1.247 74 L HN 0.659 nan 8.230 nan 0.000 0.416 75 V N 4.316 124.271 119.914 0.068 0.000 2.364 75 V HA 0.574 4.694 4.120 -0.000 0.000 0.272 75 V C 0.557 176.658 176.094 0.013 0.000 1.036 75 V CA 0.030 62.319 62.300 -0.018 0.000 0.880 75 V CB 0.862 32.606 31.823 -0.131 0.000 0.991 75 V HN 0.950 nan 8.190 nan 0.000 0.460 76 T N 0.108 114.672 114.554 0.018 0.000 2.905 76 T HA 0.379 4.729 4.350 -0.000 0.000 0.283 76 T C 0.714 175.430 174.700 0.025 0.000 1.031 76 T CA -0.099 62.024 62.100 0.038 0.000 1.002 76 T CB 1.694 70.602 68.868 0.067 0.000 1.200 76 T HN 0.637 nan 8.240 nan 0.000 0.560 77 D N -0.561 119.857 120.400 0.030 0.000 2.348 77 D HA 0.013 4.653 4.640 -0.000 0.000 0.216 77 D C 1.356 177.671 176.300 0.024 0.000 0.970 77 D CA 0.495 54.510 54.000 0.024 0.000 0.889 77 D CB 0.053 40.867 40.800 0.023 0.000 0.912 77 D HN 0.330 nan 8.370 nan 0.000 0.524 78 K N -0.188 120.230 120.400 0.030 0.000 2.354 78 K HA 0.398 4.718 4.320 -0.000 0.000 0.194 78 K C 1.021 177.639 176.600 0.029 0.000 1.038 78 K CA 0.565 56.871 56.287 0.031 0.000 1.052 78 K CB 1.427 33.952 32.500 0.040 0.000 0.861 78 K HN 0.308 nan 8.250 nan 0.000 0.535 79 G N 0.082 108.895 108.800 0.022 0.000 2.340 79 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.282 79 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.282 79 G C -1.627 173.269 174.900 -0.008 0.000 1.312 79 G CA -0.878 44.227 45.100 0.007 0.000 0.942 79 G HN -0.156 nan 8.290 nan 0.000 0.495 80 V N 0.106 119.997 119.914 -0.038 0.000 2.427 80 V HA 0.595 4.715 4.120 -0.000 0.000 0.286 80 V C 0.380 176.447 176.094 -0.046 0.000 1.034 80 V CA -0.664 61.596 62.300 -0.067 0.000 0.893 80 V CB 1.394 33.108 31.823 -0.181 0.000 0.982 80 V HN 0.759 nan 8.190 nan 0.000 0.452 81 V N 5.698 125.602 119.914 -0.017 0.000 2.370 81 V HA 0.401 4.521 4.120 -0.000 0.000 0.279 81 V C -0.086 175.980 176.094 -0.047 0.000 1.029 81 V CA -0.468 61.808 62.300 -0.040 0.000 0.870 81 V CB 1.719 33.511 31.823 -0.051 0.000 0.984 81 V HN 0.614 nan 8.190 nan 0.000 0.451 82 V N 6.222 126.068 119.914 -0.115 0.000 2.398 82 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 82 V C -0.082 175.969 176.094 -0.071 0.000 1.026 82 V CA -0.582 61.684 62.300 -0.058 0.000 0.868 82 V CB 1.725 33.403 31.823 -0.243 0.000 0.982 82 V HN 0.568 nan 8.190 nan 0.000 0.443 83 I N 4.364 124.962 120.570 0.046 0.000 2.365 83 I HA 0.437 4.606 4.170 -0.000 0.000 0.291 83 I C 0.563 176.714 176.117 0.057 0.000 1.004 83 I CA 0.267 61.567 61.300 0.000 0.000 1.311 83 I CB 0.804 38.790 38.000 -0.024 0.000 1.401 83 I HN 0.721 nan 8.210 nan 0.000 0.491 84 D N 3.292 123.705 120.400 0.020 0.000 3.301 84 D HA -0.223 4.417 4.640 -0.000 0.000 0.217 84 D C -0.193 176.199 176.300 0.153 0.000 1.548 84 D CA 1.271 55.291 54.000 0.033 0.000 1.118 84 D CB -0.421 40.339 40.800 -0.067 0.000 0.684 84 D HN 0.824 nan 8.370 nan 0.000 0.821 85 C N -3.637 115.771 119.300 0.181 0.000 3.306 85 C HA 0.669 5.129 4.460 -0.000 0.000 0.335 85 C C -2.954 172.212 174.990 0.294 0.000 1.382 85 C CA -1.426 57.775 59.018 0.306 0.000 1.254 85 C CB 1.121 29.051 27.740 0.318 0.000 1.555 85 C HN 0.447 nan 8.230 nan 0.000 0.463 86 P HA 0.113 nan 4.420 nan 0.000 0.269 86 P C -0.934 176.586 177.300 0.366 0.000 1.209 86 P CA 0.304 63.568 63.100 0.273 0.000 0.776 86 P CB 0.313 32.131 31.700 0.197 0.000 0.876 87 W N 4.423 125.773 121.300 0.084 0.000 2.247 87 W HA 0.503 5.163 4.660 -0.000 0.000 0.394 87 W C 0.019 176.543 176.519 0.007 0.000 0.939 87 W CA 0.238 57.635 57.345 0.086 0.000 1.548 87 W CB -0.876 28.656 29.460 0.121 0.000 1.610 87 W HN 0.569 nan 8.180 nan 0.000 0.336 88 G N 3.908 112.789 108.800 0.136 0.000 2.873 88 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.507 88 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.507 88 G C 0.527 175.053 174.900 -0.622 0.000 1.440 88 G CA -0.239 44.760 45.100 -0.168 0.000 1.016 88 G HN 0.454 nan 8.290 nan 0.000 0.615 89 E N 1.103 120.868 120.200 -0.726 0.000 2.209 89 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 89 E C 1.442 177.520 176.600 -0.871 0.000 0.993 89 E CA 1.369 57.017 56.400 -1.254 0.000 0.819 89 E CB -0.084 29.362 29.700 -0.424 0.000 0.745 89 E HN 0.568 nan 8.360 nan 0.000 0.477 90 D N 1.406 121.523 120.400 -0.471 0.000 2.371 90 D HA -0.117 4.523 4.640 -0.000 0.000 0.234 90 D C 1.010 177.159 176.300 -0.250 0.000 1.049 90 D CA 0.483 54.314 54.000 -0.281 0.000 0.907 90 D CB 0.023 40.716 40.800 -0.178 0.000 0.891 90 D HN 0.298 nan 8.370 nan 0.000 0.531 91 K N -0.971 119.209 120.400 -0.367 0.000 2.402 91 K HA 0.135 4.455 4.320 -0.000 0.000 0.204 91 K C 0.987 177.546 176.600 -0.070 0.000 1.056 91 K CA -0.403 55.787 56.287 -0.162 0.000 1.069 91 K CB 0.269 32.726 32.500 -0.072 0.000 0.888 91 K HN -0.075 nan 8.250 nan 0.000 0.546 92 F N 2.259 122.058 119.950 -0.251 0.000 2.102 92 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 92 F C 2.386 177.919 175.800 -0.446 0.000 1.105 92 F CA 1.169 58.850 58.000 -0.532 0.000 1.239 92 F CB -0.661 37.590 39.000 -1.248 0.000 0.991 92 F HN -0.098 nan 8.300 nan 0.000 0.474 93 K N 0.372 120.675 120.400 -0.161 0.000 2.057 93 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 93 K C 2.430 179.066 176.600 0.060 0.000 1.049 93 K CA 1.454 57.750 56.287 0.016 0.000 0.931 93 K CB -0.738 31.789 32.500 0.045 0.000 0.714 93 K HN 0.083 nan 8.250 nan 0.000 0.440 94 S N -0.633 115.100 115.700 0.056 0.000 2.383 94 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 94 S C 1.799 176.483 174.600 0.140 0.000 1.030 94 S CA 1.204 59.455 58.200 0.084 0.000 1.002 94 S CB -0.551 62.697 63.200 0.081 0.000 0.829 94 S HN 0.424 nan 8.310 nan 0.000 0.467 95 F N 2.849 122.810 119.950 0.018 0.000 2.084 95 F HA -0.062 4.465 4.527 -0.000 0.000 0.296 95 F C 2.650 178.448 175.800 -0.003 0.000 1.111 95 F CA 2.286 60.291 58.000 0.009 0.000 1.224 95 F CB -1.308 37.704 39.000 0.020 0.000 0.991 95 F HN 0.382 nan 8.300 nan 0.000 0.471 96 T N -2.612 111.865 114.554 -0.128 0.000 2.962 96 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 96 T C 1.583 176.213 174.700 -0.116 0.000 1.088 96 T CA 1.322 63.296 62.100 -0.210 0.000 1.127 96 T CB -0.595 68.322 68.868 0.082 0.000 0.883 96 T HN 0.177 nan 8.240 nan 0.000 0.493 97 D N 1.258 121.639 120.400 -0.032 0.000 2.144 97 D HA -0.047 4.592 4.640 -0.000 0.000 0.200 97 D C 2.345 178.644 176.300 -0.001 0.000 0.978 97 D CA 0.794 54.802 54.000 0.014 0.000 0.833 97 D CB -0.146 40.672 40.800 0.031 0.000 0.961 97 D HN 0.374 nan 8.370 nan 0.000 0.470 98 E N 0.289 120.449 120.200 -0.067 0.000 2.106 98 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 98 E C 2.433 178.920 176.600 -0.189 0.000 0.984 98 E CA 0.225 56.572 56.400 -0.087 0.000 0.806 98 E CB -0.118 29.564 29.700 -0.030 0.000 0.750 98 E HN 0.410 nan 8.360 nan 0.000 0.458 99 I N 0.271 120.646 120.570 -0.325 0.000 2.226 99 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 99 I C 1.664 177.691 176.117 -0.151 0.000 1.100 99 I CA 0.589 61.683 61.300 -0.343 0.000 1.374 99 I CB -0.255 37.406 38.000 -0.565 0.000 1.057 99 I HN 0.044 nan 8.210 nan 0.000 0.413 103 K N 0.479 120.660 120.400 -0.366 0.000 2.186 103 K HA 0.093 4.413 4.320 -0.000 0.000 0.202 103 K C 1.156 177.301 176.600 -0.758 0.000 1.052 103 K CA 0.965 56.901 56.287 -0.584 0.000 0.965 103 K CB 0.168 32.190 32.500 -0.797 0.000 0.746 103 K HN 0.240 nan 8.250 nan 0.000 0.457 104 H N -1.653 117.284 119.070 -0.221 0.000 3.457 104 H HA 0.166 4.722 4.556 -0.000 0.000 0.255 104 H C 0.921 176.115 175.328 -0.224 0.000 1.082 104 H CA 0.644 56.577 56.048 -0.193 0.000 1.189 104 H CB 1.153 30.807 29.762 -0.180 0.000 1.511 104 H HN 0.307 nan 8.280 nan 0.000 0.527 105 G N 2.152 110.775 108.800 -0.294 0.000 2.273 105 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.280 105 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.280 105 G C 0.051 174.909 174.900 -0.070 0.000 1.047 105 G CA 0.758 45.603 45.100 -0.424 0.000 0.869 105 G HN 0.345 nan 8.290 nan 0.000 0.502 106 K N -1.038 119.372 120.400 0.017 0.000 2.378 106 K HA 0.636 4.956 4.320 -0.000 0.000 0.244 106 K C 0.327 176.959 176.600 0.053 0.000 1.039 106 K CA -1.028 55.284 56.287 0.041 0.000 0.863 106 K CB 1.684 34.183 32.500 -0.002 0.000 1.326 106 K HN 0.154 nan 8.250 nan 0.000 0.460 110 I N 1.092 121.669 120.570 0.012 0.000 4.057 110 I HA 0.607 4.777 4.170 -0.000 0.000 0.334 110 I C 0.305 176.473 176.117 0.086 0.000 1.308 110 I CA 0.452 61.783 61.300 0.051 0.000 1.125 110 I CB 0.690 38.724 38.000 0.057 0.000 1.034 110 I HN 0.562 nan 8.210 nan 0.000 0.401 111 M N 1.563 121.192 119.600 0.049 0.000 2.471 111 M HA 0.390 4.870 4.480 -0.000 0.000 0.284 111 M C -2.346 173.933 176.300 -0.034 0.000 1.203 111 M CA -0.420 54.944 55.300 0.107 0.000 0.915 111 M CB 2.610 35.309 32.600 0.166 0.000 1.734 111 M HN 0.181 nan 8.290 nan 0.000 0.485 112 N N 4.442 123.160 118.700 0.029 0.000 2.310 112 N HA 0.611 5.351 4.740 -0.000 0.000 0.292 112 N C -2.139 173.433 175.510 0.103 0.000 1.049 112 N CA -0.446 52.536 53.050 -0.113 0.000 0.849 112 N CB 1.955 40.282 38.487 -0.266 0.000 1.532 112 N HN 0.688 nan 8.380 nan 0.000 0.479 113 I N 2.201 122.797 120.570 0.043 0.000 2.466 113 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 113 I C -0.109 176.061 176.117 0.088 0.000 1.026 113 I CA -0.757 60.618 61.300 0.124 0.000 1.078 113 I CB 1.908 39.911 38.000 0.006 0.000 1.249 113 I HN 0.501 nan 8.210 nan 0.000 0.429 114 A N 3.277 126.169 122.820 0.121 0.000 2.301 114 A HA 0.509 4.829 4.320 -0.000 0.000 0.298 114 A C 0.898 178.522 177.584 0.068 0.000 1.185 114 A CA -0.340 51.735 52.037 0.063 0.000 0.830 114 A CB 0.448 19.478 19.000 0.050 0.000 1.112 114 A HN 0.843 nan 8.150 nan 0.000 0.508 115 T N -0.753 113.825 114.554 0.041 0.000 3.081 115 T HA 0.244 4.593 4.350 -0.000 0.000 0.250 115 T C 0.482 175.287 174.700 0.175 0.000 1.100 115 T CA 1.004 63.165 62.100 0.101 0.000 1.038 115 T CB -0.587 68.338 68.868 0.094 0.000 0.962 115 T HN 1.099 nan 8.240 nan 0.000 0.516 116 H N -1.329 117.726 119.070 -0.025 0.000 2.894 116 H HA 0.265 4.821 4.556 -0.000 0.000 0.282 116 H C 0.433 175.718 175.328 -0.071 0.000 1.448 116 H CA 0.008 56.012 56.048 -0.073 0.000 1.158 116 H CB 0.704 30.402 29.762 -0.106 0.000 1.818 116 H HN 0.039 nan 8.280 nan 0.000 0.493 117 S N -0.590 115.086 115.700 -0.040 0.000 2.515 117 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 117 S C 0.292 174.904 174.600 0.020 0.000 0.987 117 S CA 0.238 58.418 58.200 -0.034 0.000 0.936 117 S CB -0.952 62.263 63.200 0.025 0.000 0.766 117 S HN 0.605 nan 8.310 nan 0.000 0.528 118 H N 1.397 120.422 119.070 -0.075 0.000 2.757 118 H HA 0.133 4.688 4.556 -0.000 0.000 0.370 118 H C 0.712 176.002 175.328 -0.062 0.000 1.172 118 H CA -0.280 55.751 56.048 -0.028 0.000 1.426 118 H CB 0.440 30.257 29.762 0.092 0.000 1.438 118 H HN 0.161 nan 8.280 nan 0.000 0.612 119 D N 0.853 121.376 120.400 0.205 0.000 2.203 119 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 119 D C 1.407 177.811 176.300 0.173 0.000 0.997 119 D CA 1.470 55.607 54.000 0.228 0.000 0.863 119 D CB -0.258 40.753 40.800 0.352 0.000 0.928 119 D HN 0.664 nan 8.370 nan 0.000 0.458 120 D N -0.749 119.603 120.400 -0.080 0.000 2.349 120 D HA -0.057 4.583 4.640 -0.000 0.000 0.224 120 D C 1.448 177.621 176.300 -0.212 0.000 1.029 120 D CA 0.280 54.087 54.000 -0.321 0.000 0.879 120 D CB 0.252 40.434 40.800 -1.030 0.000 0.906 120 D HN 0.099 nan 8.370 nan 0.000 0.528 121 R N -0.019 120.375 120.500 -0.177 0.000 2.437 121 R HA 0.357 4.697 4.340 -0.000 0.000 0.184 121 R C 1.574 177.850 176.300 -0.041 0.000 0.850 121 R CA 0.952 56.949 56.100 -0.171 0.000 1.073 121 R CB -0.372 29.693 30.300 -0.392 0.000 1.336 121 R HN 0.174 nan 8.270 nan 0.000 0.640 122 A N 0.663 123.470 122.820 -0.022 0.000 2.390 122 A HA 0.307 4.627 4.320 -0.000 0.000 0.232 122 A C 1.773 179.422 177.584 0.108 0.000 1.233 122 A CA 0.600 52.665 52.037 0.047 0.000 0.907 122 A CB -0.123 18.892 19.000 0.025 0.000 0.967 122 A HN 0.288 nan 8.150 nan 0.000 0.512 123 G N 0.064 108.962 108.800 0.163 0.000 2.470 123 G HA2 0.047 4.007 3.960 -0.000 0.000 0.220 123 G HA3 0.047 4.007 3.960 -0.000 0.000 0.220 123 G C 1.177 176.219 174.900 0.236 0.000 1.121 123 G CA 1.136 46.398 45.100 0.269 0.000 0.766 123 G HN 0.671 nan 8.290 nan 0.000 0.553 124 G N -0.046 108.760 108.800 0.010 0.000 3.189 124 G HA2 0.256 4.216 3.960 -0.000 0.000 0.225 124 G HA3 0.256 4.216 3.960 -0.000 0.000 0.225 124 G C 1.481 176.354 174.900 -0.044 0.000 1.159 124 G CA -0.270 44.547 45.100 -0.472 0.000 0.763 124 G HN 0.380 nan 8.290 nan 0.000 0.549 125 L N 0.017 121.297 121.223 0.095 0.000 2.042 125 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 125 L C 2.686 179.607 176.870 0.085 0.000 1.076 125 L CA 1.735 56.655 54.840 0.133 0.000 0.749 125 L CB -0.145 41.972 42.059 0.097 0.000 0.893 125 L HN 0.369 nan 8.230 nan 0.000 0.432 126 E N -0.431 119.801 120.200 0.053 0.000 2.047 126 E HA -0.279 4.071 4.350 -0.000 0.000 0.191 126 E C 2.243 178.849 176.600 0.011 0.000 0.987 126 E CA 1.284 57.709 56.400 0.041 0.000 0.799 126 E CB -0.220 29.521 29.700 0.068 0.000 0.752 126 E HN 0.431 nan 8.360 nan 0.000 0.449 127 Y N 0.188 120.380 120.300 -0.179 0.000 2.097 127 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 127 Y C 1.845 177.579 175.900 -0.277 0.000 1.152 127 Y CA 2.040 59.967 58.100 -0.289 0.000 1.136 127 Y CB -0.464 37.642 38.460 -0.589 0.000 0.975 127 Y HN 0.059 nan 8.280 nan 0.000 0.498 128 F N 0.143 120.045 119.950 -0.080 0.000 2.216 128 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 128 F C 2.601 178.328 175.800 -0.122 0.000 1.085 128 F CA 1.353 59.285 58.000 -0.113 0.000 1.326 128 F CB -1.199 37.805 39.000 0.008 0.000 1.027 128 F HN 0.149 nan 8.300 nan 0.000 0.497 129 G N -0.539 108.306 108.800 0.075 0.000 2.402 129 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.216 129 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.216 129 G C 1.744 176.619 174.900 -0.042 0.000 1.162 129 G CA 0.752 45.868 45.100 0.026 0.000 0.777 129 G HN 0.309 nan 8.290 nan 0.000 0.539 130 K N 0.450 120.786 120.400 -0.107 0.000 2.097 130 K HA -0.017 4.302 4.320 -0.000 0.000 0.206 130 K C 1.570 178.067 176.600 -0.171 0.000 1.049 130 K CA 0.624 56.829 56.287 -0.137 0.000 0.933 130 K CB -0.343 32.059 32.500 -0.163 0.000 0.717 130 K HN 0.545 nan 8.250 nan 0.000 0.442 134 A N 0.839 123.702 122.820 0.071 0.000 2.351 134 A HA 0.666 4.985 4.320 -0.000 0.000 0.257 134 A C 0.250 177.909 177.584 0.126 0.000 1.087 134 A CA -0.103 51.996 52.037 0.103 0.000 0.798 134 A CB 0.426 19.500 19.000 0.122 0.000 1.033 134 A HN 0.188 nan 8.150 nan 0.000 0.488 135 K N 1.623 122.124 120.400 0.169 0.000 2.312 135 K HA 0.351 4.671 4.320 -0.000 0.000 0.287 135 K C -0.089 176.649 176.600 0.231 0.000 1.062 135 K CA 0.019 56.434 56.287 0.212 0.000 0.934 135 K CB 0.769 33.432 32.500 0.272 0.000 1.027 135 K HN 0.807 nan 8.250 nan 0.000 0.478 136 T N 0.146 114.772 114.554 0.120 0.000 2.859 136 T HA 0.503 4.853 4.350 -0.000 0.000 0.281 136 T C -0.689 174.042 174.700 0.053 0.000 1.005 136 T CA -0.688 61.504 62.100 0.154 0.000 1.025 136 T CB 0.484 69.422 68.868 0.118 0.000 0.977 136 T HN 0.332 nan 8.240 nan 0.000 0.458 137 Y N 0.617 121.074 120.300 0.262 0.000 2.545 137 Y HA 0.734 5.284 4.550 -0.000 0.000 0.348 137 Y C 0.424 176.460 175.900 0.226 0.000 1.002 137 Y CA -0.781 57.523 58.100 0.340 0.000 1.039 137 Y CB 2.629 41.423 38.460 0.556 0.000 1.271 137 Y HN 1.139 nan 8.280 nan 0.000 0.467 138 S N -0.823 115.045 115.700 0.279 0.000 2.587 138 S HA 0.591 5.061 4.470 -0.000 0.000 0.269 138 S C -0.741 173.585 174.600 -0.456 0.000 1.154 138 S CA -0.686 57.508 58.200 -0.009 0.000 0.824 138 S CB 0.992 64.185 63.200 -0.011 0.000 1.118 138 S HN 0.838 nan 8.310 nan 0.000 0.462 139 T N -0.127 114.071 114.554 -0.594 0.000 2.788 139 T HA 0.424 4.774 4.350 -0.000 0.000 0.287 139 T C 1.008 175.471 174.700 -0.395 0.000 1.007 139 T CA -0.507 61.117 62.100 -0.793 0.000 1.005 139 T CB 0.362 68.917 68.868 -0.522 0.000 1.012 139 T HN 0.739 nan 8.240 nan 0.000 0.530 140 K N -0.018 120.194 120.400 -0.314 0.000 2.148 140 K HA -0.021 4.298 4.320 -0.000 0.000 0.204 140 K C 2.242 178.747 176.600 -0.158 0.000 1.050 140 K CA 1.060 57.240 56.287 -0.178 0.000 0.942 140 K CB -0.260 32.164 32.500 -0.126 0.000 0.724 140 K HN 0.598 nan 8.250 nan 0.000 0.446 141 M N 0.689 120.169 119.600 -0.199 0.000 2.132 141 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 141 M C 1.731 177.955 176.300 -0.126 0.000 1.065 141 M CA 1.632 56.830 55.300 -0.170 0.000 1.122 141 M CB -0.088 32.370 32.600 -0.238 0.000 1.365 141 M HN 0.056 nan 8.290 nan 0.000 0.411 142 T N 0.030 114.502 114.554 -0.137 0.000 2.788 142 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 142 T C 1.219 175.883 174.700 -0.061 0.000 1.044 142 T CA 1.850 63.900 62.100 -0.083 0.000 1.139 142 T CB -0.459 68.363 68.868 -0.077 0.000 0.867 142 T HN 0.525 nan 8.240 nan 0.000 0.454 143 D N 0.758 121.110 120.400 -0.080 0.000 2.123 143 D HA -0.079 4.560 4.640 -0.000 0.000 0.196 143 D C 2.229 178.505 176.300 -0.039 0.000 0.992 143 D CA 1.214 55.181 54.000 -0.055 0.000 0.833 143 D CB -0.142 40.617 40.800 -0.068 0.000 0.954 143 D HN 0.212 nan 8.370 nan 0.000 0.455 144 S N -0.634 115.038 115.700 -0.048 0.000 2.382 144 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 144 S C 2.083 176.674 174.600 -0.014 0.000 1.027 144 S CA 0.675 58.856 58.200 -0.032 0.000 0.991 144 S CB -0.223 62.953 63.200 -0.041 0.000 0.823 144 S HN 0.350 nan 8.310 nan 0.000 0.469 145 I N 1.285 121.848 120.570 -0.013 0.000 2.202 145 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 145 I C 2.049 178.183 176.117 0.027 0.000 1.091 145 I CA 1.049 62.357 61.300 0.013 0.000 1.368 145 I CB -0.401 37.608 38.000 0.015 0.000 1.058 145 I HN 0.223 nan 8.210 nan 0.000 0.410 146 L N 0.599 121.834 121.223 0.020 0.000 2.046 146 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 146 L C 2.880 179.765 176.870 0.025 0.000 1.077 146 L CA 1.378 56.236 54.840 0.031 0.000 0.747 146 L CB -0.749 41.324 42.059 0.023 0.000 0.896 146 L HN 0.247 nan 8.230 nan 0.000 0.432 147 A N 0.307 123.133 122.820 0.010 0.000 1.877 147 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 147 A C 2.302 179.895 177.584 0.015 0.000 1.186 147 A CA 2.096 54.138 52.037 0.007 0.000 0.620 147 A CB -0.441 18.557 19.000 -0.004 0.000 0.822 147 A HN 0.264 nan 8.150 nan 0.000 0.443 148 K N 0.254 120.664 120.400 0.017 0.000 2.097 148 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 148 K C 1.324 177.943 176.600 0.032 0.000 1.049 148 K CA 1.740 58.041 56.287 0.023 0.000 0.933 148 K CB -0.138 32.377 32.500 0.025 0.000 0.717 148 K HN 0.388 nan 8.250 nan 0.000 0.442 149 E N 1.130 121.355 120.200 0.041 0.000 2.489 149 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 149 E C -0.240 176.387 176.600 0.044 0.000 1.057 149 E CA -0.050 56.380 56.400 0.050 0.000 0.866 149 E CB -0.404 29.338 29.700 0.070 0.000 0.916 149 E HN 0.298 nan 8.360 nan 0.000 0.500 168 P HA 0.092 nan 4.420 nan 0.000 0.266 168 P C -0.981 176.339 177.300 0.033 0.000 1.195 168 P CA 0.085 63.209 63.100 0.040 0.000 0.768 168 P CB 0.535 32.267 31.700 0.054 0.000 0.838 169 R N 1.484 121.991 120.500 0.013 0.000 2.856 169 R HA 0.766 5.106 4.340 -0.000 0.000 0.258 169 R C -0.145 176.151 176.300 -0.007 0.000 1.066 169 R CA -1.038 55.063 56.100 0.001 0.000 1.045 169 R CB 1.192 31.482 30.300 -0.017 0.000 1.178 169 R HN 0.440 nan 8.270 nan 0.000 0.499 170 A N 0.825 123.640 122.820 -0.009 0.000 2.332 170 A HA 0.098 4.418 4.320 -0.000 0.000 0.258 170 A C 0.549 178.073 177.584 -0.101 0.000 1.087 170 A CA -0.232 51.797 52.037 -0.013 0.000 0.802 170 A CB 0.525 19.548 19.000 0.038 0.000 1.042 170 A HN 0.864 nan 8.150 nan 0.000 0.489 171 Q N -0.766 118.924 119.800 -0.182 0.000 2.137 171 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 171 Q C -0.793 174.816 176.000 -0.650 0.000 0.960 171 Q CA 1.215 56.757 55.803 -0.436 0.000 0.847 171 Q CB 0.007 28.416 28.738 -0.548 0.000 0.915 171 Q HN 0.735 nan 8.270 nan 0.000 0.448 172 Y N -0.136 120.043 120.300 -0.202 0.000 2.446 172 Y HA 0.399 4.949 4.550 -0.000 0.000 0.345 172 Y C 0.029 175.936 175.900 0.011 0.000 0.984 172 Y CA -0.991 57.018 58.100 -0.152 0.000 1.058 172 Y CB 2.031 40.267 38.460 -0.373 0.000 1.220 172 Y HN -0.165 nan 8.280 nan 0.000 0.455 173 T N -0.005 114.683 114.554 0.223 0.000 2.906 173 T HA 0.856 5.206 4.350 -0.000 0.000 0.295 173 T C -1.103 173.735 174.700 0.230 0.000 1.075 173 T CA -0.803 61.370 62.100 0.122 0.000 1.005 173 T CB 1.566 70.421 68.868 -0.021 0.000 1.136 173 T HN 0.489 nan 8.240 nan 0.000 0.498 174 F N -0.917 119.113 119.950 0.133 0.000 2.626 174 F HA 0.706 5.233 4.527 -0.000 0.000 0.311 174 F C -0.615 175.205 175.800 0.033 0.000 1.088 174 F CA -1.485 56.565 58.000 0.082 0.000 0.949 174 F CB 0.988 40.043 39.000 0.091 0.000 1.322 174 F HN 0.537 nan 8.300 nan 0.000 0.461 175 D N 1.705 122.236 120.400 0.219 0.000 2.545 175 D HA 0.203 4.843 4.640 -0.000 0.000 0.227 175 D C 0.417 176.795 176.300 0.130 0.000 1.150 175 D CA 0.960 55.010 54.000 0.083 0.000 1.046 175 D CB -0.789 40.046 40.800 0.059 0.000 1.098 175 D HN 0.793 nan 8.370 nan 0.000 0.502 176 N N 1.486 120.210 118.700 0.040 0.000 1.922 176 N HA -0.257 4.482 4.740 -0.000 0.000 0.219 176 N C -0.437 175.305 175.510 0.387 0.000 0.931 176 N CA 1.508 54.590 53.050 0.053 0.000 3.603 176 N CB -0.597 37.802 38.487 -0.147 0.000 0.737 176 N HN 0.422 nan 8.380 nan 0.000 0.353 177 N N 0.917 119.842 118.700 0.374 0.000 2.269 177 N HA 0.480 5.220 4.740 -0.000 0.000 0.304 177 N C -1.162 174.397 175.510 0.081 0.000 1.072 177 N CA -0.262 52.960 53.050 0.288 0.000 0.802 177 N CB 2.543 41.172 38.487 0.236 0.000 1.348 177 N HN 0.219 nan 8.380 nan 0.000 0.484 178 K N 0.351 120.678 120.400 -0.121 0.000 2.569 178 K HA 0.283 4.602 4.320 -0.000 0.000 0.259 178 K C -1.550 174.877 176.600 -0.287 0.000 0.932 178 K CA -0.405 55.631 56.287 -0.419 0.000 0.833 178 K CB 1.315 33.142 32.500 -1.121 0.000 1.340 178 K HN 0.431 nan 8.250 nan 0.000 0.429 179 S N 3.019 118.511 115.700 -0.346 0.000 2.462 179 S HA 0.587 5.057 4.470 -0.000 0.000 0.294 179 S C -1.040 173.254 174.600 -0.511 0.000 1.144 179 S CA -0.517 57.528 58.200 -0.259 0.000 1.088 179 S CB 0.251 63.345 63.200 -0.177 0.000 1.009 179 S HN 0.342 nan 8.310 nan 0.000 0.484 180 F N 1.953 121.483 119.950 -0.700 0.000 2.492 180 F HA 0.651 5.178 4.527 -0.000 0.000 0.327 180 F C 0.237 175.598 175.800 -0.731 0.000 1.079 180 F CA -1.013 56.461 58.000 -0.877 0.000 0.967 180 F CB 1.498 39.564 39.000 -1.555 0.000 1.169 180 F HN 0.270 nan 8.300 nan 0.000 0.472 181 K N 1.874 122.094 120.400 -0.300 0.000 2.579 181 K HA 0.679 4.999 4.320 -0.000 0.000 0.250 181 K C -2.169 174.387 176.600 -0.073 0.000 0.952 181 K CA -0.347 55.837 56.287 -0.172 0.000 0.857 181 K CB 1.311 33.729 32.500 -0.136 0.000 1.123 181 K HN 0.400 nan 8.250 nan 0.000 0.433 182 V N 4.597 124.518 119.914 0.013 0.000 2.409 182 V HA 0.696 4.816 4.120 -0.000 0.000 0.290 182 V C 0.859 176.999 176.094 0.078 0.000 1.017 182 V CA 0.049 62.398 62.300 0.083 0.000 0.841 182 V CB 0.606 32.547 31.823 0.196 0.000 1.003 182 V HN 1.023 nan 8.190 nan 0.000 0.426 183 G N 5.519 114.347 108.800 0.047 0.000 2.583 183 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.292 183 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.292 183 G C 0.638 175.557 174.900 0.032 0.000 1.203 183 G CA 0.715 45.838 45.100 0.039 0.000 0.987 183 G HN 0.650 nan 8.290 nan 0.000 0.554 184 K N 0.715 121.137 120.400 0.037 0.000 2.404 184 K HA 0.342 4.662 4.320 -0.000 0.000 0.194 184 K C 0.711 177.336 176.600 0.042 0.000 1.023 184 K CA 0.462 56.766 56.287 0.029 0.000 1.094 184 K CB 0.385 32.900 32.500 0.025 0.000 0.841 184 K HN 0.273 nan 8.250 nan 0.000 0.523 185 S N 1.251 116.994 115.700 0.072 0.000 2.617 185 S HA 0.274 4.744 4.470 -0.000 0.000 0.283 185 S C -0.414 174.250 174.600 0.107 0.000 1.189 185 S CA -0.637 57.633 58.200 0.117 0.000 1.036 185 S CB 1.456 64.771 63.200 0.191 0.000 1.014 185 S HN 0.097 nan 8.310 nan 0.000 0.522 186 E N 0.862 121.126 120.200 0.106 0.000 2.314 186 E HA 0.629 4.979 4.350 -0.000 0.000 0.272 186 E C -1.414 175.207 176.600 0.034 0.000 0.884 186 E CA -0.668 55.723 56.400 -0.014 0.000 0.753 186 E CB 1.969 31.640 29.700 -0.047 0.000 1.213 186 E HN 0.568 nan 8.360 nan 0.000 0.432 187 F N -0.681 119.151 119.950 -0.196 0.000 2.713 187 F HA 0.450 4.977 4.527 -0.000 0.000 0.311 187 F C -1.518 174.157 175.800 -0.208 0.000 1.141 187 F CA -1.114 56.623 58.000 -0.437 0.000 0.939 187 F CB 1.250 39.625 39.000 -1.042 0.000 1.325 187 F HN 0.315 nan 8.300 nan 0.000 0.453 188 Q N 1.221 121.028 119.800 0.011 0.000 2.372 188 Q HA 0.778 5.118 4.340 -0.000 0.000 0.273 188 Q C -2.249 173.854 176.000 0.173 0.000 1.078 188 Q CA -1.178 54.691 55.803 0.109 0.000 0.806 188 Q CB 2.786 31.630 28.738 0.177 0.000 1.332 188 Q HN 0.686 nan 8.270 nan 0.000 0.435 189 V N 3.195 123.234 119.914 0.208 0.000 2.407 189 V HA 0.368 4.488 4.120 -0.000 0.000 0.278 189 V C -1.221 175.091 176.094 0.362 0.000 1.037 189 V CA -0.522 61.933 62.300 0.259 0.000 0.900 189 V CB 0.781 32.784 31.823 0.300 0.000 0.983 189 V HN 0.765 nan 8.190 nan 0.000 0.459 190 Y N 5.632 126.078 120.300 0.243 0.000 2.391 190 Y HA 0.547 5.097 4.550 -0.000 0.000 0.341 190 Y C -1.212 174.858 175.900 0.283 0.000 0.965 190 Y CA -1.583 56.683 58.100 0.276 0.000 1.067 190 Y CB 1.534 40.210 38.460 0.361 0.000 1.199 190 Y HN 0.640 nan 8.280 nan 0.000 0.450 191 Y N 9.753 129.752 120.300 -0.502 0.000 2.404 191 Y HA 0.445 4.995 4.550 -0.000 0.000 0.344 191 Y C -1.959 173.364 175.900 -0.962 0.000 0.970 191 Y CA -3.051 54.744 58.100 -0.509 0.000 1.180 191 Y CB 1.402 39.727 38.460 -0.225 0.000 1.138 191 Y HN 0.535 nan 8.280 nan 0.000 0.510 192 P HA 0.244 nan 4.420 nan 0.000 0.235 192 P C 0.161 177.026 177.300 -0.725 0.000 1.177 192 P CA 1.249 63.874 63.100 -0.791 0.000 0.785 192 P CB 0.808 32.327 31.700 -0.302 0.000 0.885 193 G N 0.069 108.100 108.800 -1.283 0.000 2.371 193 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.663 193 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.663 193 G C -1.376 173.126 174.900 -0.663 0.000 1.311 193 G CA -0.995 43.561 45.100 -0.907 0.000 0.985 193 G HN 0.072 nan 8.290 nan 0.000 0.566 194 K N 0.004 120.172 120.400 -0.387 0.000 2.355 194 K HA 0.541 4.861 4.320 -0.000 0.000 0.270 194 K C 1.024 177.417 176.600 -0.344 0.000 1.003 194 K CA 0.503 56.572 56.287 -0.362 0.000 0.957 194 K CB 1.290 33.464 32.500 -0.543 0.000 0.939 194 K HN 1.149 nan 8.250 nan 0.000 0.482 195 G N 0.295 108.815 108.800 -0.466 0.000 3.504 195 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.157 195 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.157 195 G C 0.612 174.747 174.900 -1.274 0.000 1.245 195 G CA -0.087 44.457 45.100 -0.925 0.000 1.410 195 G HN 0.734 nan 8.290 nan 0.000 0.731 196 H N 1.352 119.428 119.070 -1.657 0.000 2.387 196 H HA 0.152 4.708 4.556 -0.000 0.000 0.299 196 H C 1.189 176.166 175.328 -0.586 0.000 1.099 196 H CA 2.679 57.999 56.048 -1.214 0.000 1.315 196 H CB -0.035 29.268 29.762 -0.764 0.000 1.380 196 H HN 0.621 nan 8.280 nan 0.000 0.513 197 T N -5.024 109.186 114.554 -0.574 0.000 2.787 197 T HA 0.628 4.978 4.350 -0.000 0.000 0.297 197 T C 1.040 175.609 174.700 -0.218 0.000 1.221 197 T CA -0.481 61.404 62.100 -0.358 0.000 1.006 197 T CB 0.981 69.603 68.868 -0.410 0.000 1.328 197 T HN 0.125 nan 8.240 nan 0.000 0.509 198 A N 0.537 123.284 122.820 -0.122 0.000 2.014 198 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 198 A C 1.740 179.283 177.584 -0.069 0.000 1.163 198 A CA 1.616 53.519 52.037 -0.223 0.000 0.652 198 A CB -0.782 18.084 19.000 -0.224 0.000 0.808 198 A HN 0.925 nan 8.150 nan 0.000 0.449 199 D N 0.239 120.599 120.400 -0.067 0.000 2.349 199 D HA -0.057 4.582 4.640 -0.000 0.000 0.214 199 D C 0.158 176.495 176.300 0.062 0.000 1.063 199 D CA -0.154 53.826 54.000 -0.033 0.000 0.847 199 D CB -1.267 39.484 40.800 -0.080 0.000 0.933 199 D HN 0.711 nan 8.370 nan 0.000 0.513 200 N N 1.003 119.700 118.700 -0.006 0.000 2.356 200 N HA 0.107 4.847 4.740 -0.000 0.000 0.252 200 N C 0.251 175.813 175.510 0.088 0.000 1.241 200 N CA -0.293 52.745 53.050 -0.021 0.000 0.861 200 N CB 1.226 39.587 38.487 -0.209 0.000 1.075 200 N HN 0.043 nan 8.380 nan 0.000 0.461 201 V N -1.003 118.978 119.914 0.111 0.000 3.102 201 V HA 0.769 4.888 4.120 -0.000 0.000 0.312 201 V C 0.155 176.319 176.094 0.116 0.000 1.135 201 V CA -1.045 61.341 62.300 0.142 0.000 1.022 201 V CB 1.292 33.249 31.823 0.222 0.000 1.056 201 V HN 0.635 nan 8.190 nan 0.000 0.436 202 V N -0.221 119.781 119.914 0.146 0.000 3.019 202 V HA 0.950 5.070 4.120 -0.000 0.000 0.317 202 V C -0.481 175.693 176.094 0.133 0.000 1.094 202 V CA -0.801 61.577 62.300 0.130 0.000 1.000 202 V CB 1.772 33.687 31.823 0.153 0.000 1.060 202 V HN 0.943 nan 8.190 nan 0.000 0.443 203 V N 2.304 122.260 119.914 0.071 0.000 2.487 203 V HA 0.443 4.562 4.120 -0.000 0.000 0.298 203 V C -0.773 175.326 176.094 0.007 0.000 1.028 203 V CA -0.356 61.956 62.300 0.021 0.000 0.860 203 V CB 1.726 33.534 31.823 -0.025 0.000 0.991 203 V HN 1.073 nan 8.190 nan 0.000 0.427 204 W N 5.906 126.999 121.300 -0.345 0.000 2.529 204 W HA 0.707 5.367 4.660 -0.000 0.000 0.321 204 W C -1.936 174.387 176.519 -0.327 0.000 1.047 204 W CA -0.625 56.490 57.345 -0.382 0.000 1.216 204 W CB 1.588 30.660 29.460 -0.646 0.000 1.357 204 W HN 0.464 nan 8.180 nan 0.000 0.489 210 K N 0.505 120.805 120.400 -0.166 0.000 2.025 210 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 210 K C 0.595 177.137 176.600 -0.097 0.000 1.049 210 K CA 1.203 57.442 56.287 -0.081 0.000 0.933 210 K CB 0.055 32.536 32.500 -0.032 0.000 0.714 210 K HN 0.391 nan 8.250 nan 0.000 0.438 216 V N 2.039 121.808 119.914 -0.241 0.000 2.448 216 V HA 0.388 4.508 4.120 -0.000 0.000 0.295 216 V C -0.542 175.659 176.094 0.179 0.000 1.025 216 V CA -0.872 61.449 62.300 0.035 0.000 0.859 216 V CB 2.040 33.806 31.823 -0.095 0.000 0.988 216 V HN 0.261 nan 8.190 nan 0.000 0.431 217 L N 6.834 128.250 121.223 0.321 0.000 2.276 217 L HA 0.548 4.888 4.340 -0.000 0.000 0.286 217 L C -0.464 176.487 176.870 0.134 0.000 1.024 217 L CA -0.197 54.820 54.840 0.295 0.000 0.826 217 L CB 1.681 43.890 42.059 0.251 0.000 1.211 217 L HN 0.462 nan 8.230 nan 0.000 0.422 218 V N 6.406 126.382 119.914 0.103 0.000 2.356 218 V HA 0.237 4.357 4.120 -0.000 0.000 0.258 218 V C 1.524 177.632 176.094 0.023 0.000 1.065 218 V CA 0.147 62.455 62.300 0.013 0.000 0.935 218 V CB 0.594 32.431 31.823 0.024 0.000 1.061 218 V HN 0.964 nan 8.190 nan 0.000 0.484 219 G N 3.248 112.060 108.800 0.021 0.000 2.464 219 G HA2 0.370 4.329 3.960 -0.000 0.000 0.217 219 G HA3 0.370 4.329 3.960 -0.000 0.000 0.217 219 G C 0.914 175.821 174.900 0.012 0.000 1.138 219 G CA 0.723 45.851 45.100 0.046 0.000 0.793 219 G HN 1.316 nan 8.290 nan 0.000 0.539 220 G N -1.108 107.665 108.800 -0.046 0.000 2.645 220 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.239 220 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.239 220 G C 0.895 175.735 174.900 -0.100 0.000 1.331 220 G CA 0.027 45.080 45.100 -0.079 0.000 0.890 220 G HN 0.694 nan 8.290 nan 0.000 0.572 221 C N -0.160 119.046 119.300 -0.158 0.000 2.511 221 C HA 0.219 4.678 4.460 -0.000 0.000 0.277 221 C C 2.634 177.495 174.990 -0.215 0.000 1.451 221 C CA 0.897 59.733 59.018 -0.305 0.000 1.735 221 C CB -1.694 25.647 27.740 -0.665 0.000 1.704 221 C HN 0.530 nan 8.230 nan 0.000 0.571 222 I N 0.415 120.933 120.570 -0.086 0.000 3.111 222 I HA 0.154 4.324 4.170 -0.000 0.000 0.272 222 I C 0.305 176.643 176.117 0.368 0.000 1.268 222 I CA 0.965 62.300 61.300 0.058 0.000 1.467 222 I CB 0.128 38.082 38.000 -0.077 0.000 1.087 222 I HN 0.196 nan 8.210 nan 0.000 0.467 223 I N 2.639 123.334 120.570 0.208 0.000 2.355 223 I HA 0.240 4.410 4.170 -0.000 0.000 0.288 223 I C -0.445 175.781 176.117 0.180 0.000 0.999 223 I CA -0.853 60.571 61.300 0.206 0.000 1.163 223 I CB 1.108 39.201 38.000 0.155 0.000 1.316 223 I HN -0.107 nan 8.210 nan 0.000 0.454 224 K N 3.844 124.352 120.400 0.180 0.000 2.118 224 K HA 0.335 4.654 4.320 -0.000 0.000 0.264 224 K C 0.070 176.794 176.600 0.205 0.000 1.000 224 K CA -0.427 55.968 56.287 0.179 0.000 0.929 224 K CB 1.615 34.191 32.500 0.126 0.000 1.021 224 K HN 0.541 nan 8.250 nan 0.000 0.463 225 S N 0.447 116.279 115.700 0.219 0.000 2.584 225 S HA 0.165 4.635 4.470 -0.000 0.000 0.270 225 S C 1.298 176.008 174.600 0.183 0.000 1.346 225 S CA 0.189 58.505 58.200 0.195 0.000 1.018 225 S CB 0.690 64.003 63.200 0.188 0.000 0.899 225 S HN 0.559 nan 8.310 nan 0.000 0.542 226 A N 2.405 125.262 122.820 0.062 0.000 2.070 226 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 226 A C 1.277 178.607 177.584 -0.422 0.000 1.159 226 A CA 1.755 53.706 52.037 -0.144 0.000 0.656 226 A CB -0.769 18.177 19.000 -0.091 0.000 0.800 226 A HN 0.967 nan 8.150 nan 0.000 0.453 227 D N -1.313 119.002 120.400 -0.141 0.000 2.340 227 D HA 0.161 4.801 4.640 -0.000 0.000 0.217 227 D C 0.168 176.496 176.300 0.047 0.000 1.081 227 D CA 0.041 53.983 54.000 -0.097 0.000 0.842 227 D CB -0.187 40.603 40.800 -0.017 0.000 0.934 227 D HN 0.085 nan 8.370 nan 0.000 0.511 228 S N 0.610 116.414 115.700 0.173 0.000 2.549 228 S HA 0.006 4.476 4.470 -0.000 0.000 0.286 228 S C 1.024 175.815 174.600 0.318 0.000 1.314 228 S CA -0.483 57.883 58.200 0.277 0.000 1.062 228 S CB 1.720 65.094 63.200 0.290 0.000 0.865 228 S HN 0.278 nan 8.310 nan 0.000 0.498 229 K N 1.522 122.050 120.400 0.214 0.000 2.098 229 K HA -0.054 4.265 4.320 -0.000 0.000 0.203 229 K C 0.113 176.793 176.600 0.133 0.000 1.051 229 K CA 1.313 57.700 56.287 0.167 0.000 0.957 229 K CB 0.155 32.734 32.500 0.132 0.000 0.738 229 K HN 0.845 nan 8.250 nan 0.000 0.447 230 D N -2.164 118.312 120.400 0.127 0.000 2.781 230 D HA 0.097 4.736 4.640 -0.000 0.000 0.295 230 D C 0.529 176.860 176.300 0.051 0.000 1.143 230 D CA -0.722 53.327 54.000 0.082 0.000 1.076 230 D CB 0.306 41.170 40.800 0.107 0.000 1.444 230 D HN -0.104 nan 8.370 nan 0.000 0.567 231 L N -0.112 121.122 121.223 0.018 0.000 2.552 231 L HA 0.311 4.651 4.340 -0.000 0.000 0.227 231 L C 1.419 178.359 176.870 0.116 0.000 1.146 231 L CA 0.801 55.634 54.840 -0.012 0.000 0.858 231 L CB -1.152 40.829 42.059 -0.129 0.000 0.969 231 L HN 0.826 nan 8.230 nan 0.000 0.451 232 G N -0.492 108.367 108.800 0.098 0.000 2.512 232 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.240 232 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.240 232 G C -0.522 174.453 174.900 0.125 0.000 1.246 232 G CA -0.028 45.114 45.100 0.070 0.000 0.919 232 G HN 0.085 nan 8.290 nan 0.000 0.577 233 Y N 2.323 122.631 120.300 0.012 0.000 2.587 233 Y HA 0.501 5.051 4.550 -0.000 0.000 0.344 233 Y C 1.688 177.626 175.900 0.064 0.000 1.061 233 Y CA 0.119 58.230 58.100 0.019 0.000 1.370 233 Y CB -0.054 38.387 38.460 -0.031 0.000 1.163 233 Y HN 0.713 nan 8.280 nan 0.000 0.527 234 I N 2.362 122.656 120.570 -0.460 0.000 3.936 234 I HA 0.409 4.578 4.170 -0.000 0.000 0.330 234 I C 1.512 177.268 176.117 -0.602 0.000 1.509 234 I CA 0.121 61.149 61.300 -0.454 0.000 1.126 234 I CB 0.205 38.084 38.000 -0.202 0.000 1.115 234 I HN 0.717 nan 8.210 nan 0.000 0.424 235 G N 1.557 109.741 108.800 -1.027 0.000 2.470 235 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.220 235 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.220 235 G C 1.072 175.751 174.900 -0.367 0.000 1.121 235 G CA 0.677 45.464 45.100 -0.521 0.000 0.766 235 G HN 0.616 nan 8.290 nan 0.000 0.553 236 E N -0.543 119.365 120.200 -0.486 0.000 2.758 236 E HA 0.453 4.802 4.350 -0.000 0.000 0.215 236 E C 0.701 177.134 176.600 -0.278 0.000 0.985 236 E CA -0.413 55.847 56.400 -0.234 0.000 1.102 236 E CB 1.139 30.838 29.700 -0.002 0.000 1.042 236 E HN 0.328 nan 8.360 nan 0.000 0.480 237 A N 0.416 123.012 122.820 -0.374 0.000 2.287 237 A HA 0.454 4.774 4.320 -0.000 0.000 0.273 237 A C -0.894 176.524 177.584 -0.276 0.000 1.091 237 A CA -0.116 51.741 52.037 -0.299 0.000 0.817 237 A CB 0.258 19.111 19.000 -0.244 0.000 1.069 237 A HN 0.238 nan 8.150 nan 0.000 0.492 238 Y N 1.449 121.634 120.300 -0.191 0.000 2.748 238 Y HA 0.286 4.836 4.550 -0.000 0.000 0.359 238 Y C 1.073 176.984 175.900 0.017 0.000 1.030 238 Y CA -0.462 57.583 58.100 -0.091 0.000 1.169 238 Y CB 1.009 39.403 38.460 -0.110 0.000 1.127 238 Y HN 0.316 nan 8.280 nan 0.000 0.644 239 V N 0.546 120.531 119.914 0.118 0.000 2.469 239 V HA -0.308 3.811 4.120 -0.000 0.000 0.251 239 V C 1.482 177.667 176.094 0.152 0.000 1.064 239 V CA 1.849 64.246 62.300 0.163 0.000 1.066 239 V CB -0.165 31.592 31.823 -0.110 0.000 0.667 239 V HN 0.689 nan 8.190 nan 0.000 0.461 240 N N -0.008 118.767 118.700 0.125 0.000 2.515 240 N HA -0.062 4.678 4.740 -0.000 0.000 0.185 240 N C 1.138 176.711 175.510 0.105 0.000 1.109 240 N CA 0.891 54.003 53.050 0.104 0.000 0.903 240 N CB 0.003 38.543 38.487 0.088 0.000 0.969 240 N HN 0.596 nan 8.380 nan 0.000 0.450 241 D N -1.414 119.070 120.400 0.139 0.000 2.454 241 D HA -0.023 4.617 4.640 -0.000 0.000 0.214 241 D C 1.372 177.732 176.300 0.100 0.000 1.088 241 D CA -0.267 53.784 54.000 0.084 0.000 0.855 241 D CB 0.288 41.112 40.800 0.040 0.000 1.025 241 D HN 0.178 nan 8.370 nan 0.000 0.502 242 W N 2.927 124.190 121.300 -0.061 0.000 2.338 242 W HA -0.169 4.491 4.660 -0.000 0.000 0.304 242 W C 1.827 178.261 176.519 -0.141 0.000 1.212 242 W CA 1.372 58.663 57.345 -0.090 0.000 1.264 242 W CB -0.647 28.763 29.460 -0.083 0.000 1.142 242 W HN -0.090 nan 8.180 nan 0.000 0.512 243 T N 0.257 114.851 114.554 0.065 0.000 2.708 243 T HA -0.305 4.045 4.350 -0.000 0.000 0.266 243 T C 1.608 176.096 174.700 -0.354 0.000 1.037 243 T CA 2.172 64.139 62.100 -0.221 0.000 1.146 243 T CB -0.414 68.305 68.868 -0.247 0.000 0.865 243 T HN 0.084 nan 8.240 nan 0.000 0.435 244 Q N 1.215 120.929 119.800 -0.143 0.000 2.096 244 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 244 Q C 2.378 178.370 176.000 -0.013 0.000 0.982 244 Q CA 1.895 57.669 55.803 -0.049 0.000 0.850 244 Q CB -0.582 28.157 28.738 0.002 0.000 0.901 244 Q HN 0.404 nan 8.270 nan 0.000 0.422 245 S N -0.902 114.784 115.700 -0.024 0.000 2.368 245 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 245 S C 1.876 176.504 174.600 0.047 0.000 1.030 245 S CA 1.273 59.450 58.200 -0.039 0.000 0.999 245 S CB -0.340 62.789 63.200 -0.118 0.000 0.844 245 S HN 0.279 nan 8.310 nan 0.000 0.459 246 V N 1.393 121.359 119.914 0.088 0.000 2.453 246 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 246 V C 1.945 178.141 176.094 0.170 0.000 1.048 246 V CA 1.602 63.983 62.300 0.136 0.000 1.049 246 V CB -0.784 31.119 31.823 0.132 0.000 0.672 246 V HN 0.603 nan 8.190 nan 0.000 0.457 247 H N 0.016 119.128 119.070 0.070 0.000 2.421 247 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 247 H C 2.275 177.617 175.328 0.024 0.000 1.087 247 H CA 1.266 57.337 56.048 0.038 0.000 1.330 247 H CB 0.133 29.909 29.762 0.023 0.000 1.388 247 H HN 0.406 nan 8.280 nan 0.000 0.526 248 N N 0.753 119.551 118.700 0.164 0.000 2.142 248 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 248 N C 1.925 177.489 175.510 0.091 0.000 1.023 248 N CA 0.866 53.981 53.050 0.108 0.000 0.852 248 N CB -0.172 38.396 38.487 0.135 0.000 0.998 248 N HN 0.371 nan 8.380 nan 0.000 0.424 249 I N 1.026 121.707 120.570 0.186 0.000 2.179 249 I HA -0.289 3.880 4.170 -0.000 0.000 0.242 249 I C 2.544 178.734 176.117 0.122 0.000 1.088 249 I CA 1.115 62.564 61.300 0.248 0.000 1.357 249 I CB -0.252 37.928 38.000 0.299 0.000 1.051 249 I HN 0.161 nan 8.210 nan 0.000 0.409 250 Q N 0.381 120.245 119.800 0.108 0.000 2.135 250 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 250 Q C 2.331 178.307 176.000 -0.039 0.000 0.981 250 Q CA 1.598 57.439 55.803 0.062 0.000 0.856 250 Q CB -0.062 28.729 28.738 0.089 0.000 0.902 250 Q HN 0.368 nan 8.270 nan 0.000 0.425 251 Q N 0.581 120.331 119.800 -0.082 0.000 2.083 251 Q HA -0.169 4.171 4.340 -0.000 0.000 0.198 251 Q C 1.744 177.570 176.000 -0.290 0.000 0.969 251 Q CA 1.575 57.289 55.803 -0.148 0.000 0.838 251 Q CB -0.010 28.657 28.738 -0.118 0.000 0.900 251 Q HN 0.297 nan 8.270 nan 0.000 0.436 252 K N -0.969 119.140 120.400 -0.485 0.000 2.155 252 K HA -0.057 4.262 4.320 -0.000 0.000 0.203 252 K C 0.132 176.029 176.600 -1.172 0.000 1.052 252 K CA 0.702 56.437 56.287 -0.919 0.000 0.948 252 K CB 0.183 31.838 32.500 -1.408 0.000 0.728 252 K HN 0.053 nan 8.250 nan 0.000 0.448 253 F N 0.154 119.832 119.950 -0.453 0.000 2.879 253 F HA 0.279 4.805 4.527 -0.000 0.000 0.354 253 F C 1.279 176.878 175.800 -0.335 0.000 1.291 253 F CA -0.523 57.079 58.000 -0.663 0.000 1.238 253 F CB 0.487 38.968 39.000 -0.865 0.000 1.005 253 F HN -0.101 nan 8.300 nan 0.000 0.508 254 S N 0.712 116.332 115.700 -0.133 0.000 2.400 254 S HA -0.145 4.325 4.470 -0.000 0.000 0.232 254 S C 2.264 176.875 174.600 0.020 0.000 1.025 254 S CA 1.764 59.938 58.200 -0.043 0.000 0.993 254 S CB -0.335 62.825 63.200 -0.065 0.000 0.808 254 S HN 0.601 nan 8.310 nan 0.000 0.478 255 G N 0.242 109.068 108.800 0.045 0.000 3.181 255 G HA2 0.482 4.441 3.960 -0.000 0.000 0.219 255 G HA3 0.482 4.441 3.960 -0.000 0.000 0.219 255 G C 0.270 175.301 174.900 0.218 0.000 1.182 255 G CA 0.268 45.439 45.100 0.118 0.000 0.791 255 G HN 0.677 nan 8.290 nan 0.000 0.537 256 A N 0.079 123.055 122.820 0.260 0.000 2.546 256 A HA 0.296 4.616 4.320 -0.000 0.000 0.243 256 A C 1.274 178.961 177.584 0.171 0.000 1.063 256 A CA 0.446 52.708 52.037 0.375 0.000 0.757 256 A CB 0.433 19.666 19.000 0.390 0.000 0.991 256 A HN 0.455 nan 8.150 nan 0.000 0.503 257 Q N 1.330 121.181 119.800 0.085 0.000 2.250 257 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 257 Q C -0.962 174.848 176.000 -0.318 0.000 0.941 257 Q CA 0.979 56.670 55.803 -0.188 0.000 0.872 257 Q CB 0.163 28.701 28.738 -0.333 0.000 0.965 257 Q HN 0.758 nan 8.270 nan 0.000 0.480 258 Y N -0.446 119.947 120.300 0.156 0.000 2.373 258 Y HA 0.489 5.039 4.550 -0.000 0.000 0.336 258 Y C -1.055 174.951 175.900 0.178 0.000 0.979 258 Y CA -1.147 57.063 58.100 0.182 0.000 1.080 258 Y CB 2.248 40.802 38.460 0.156 0.000 1.190 258 Y HN -0.266 nan 8.280 nan 0.000 0.446 259 V N 4.435 124.574 119.914 0.375 0.000 2.448 259 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 259 V C -0.685 175.572 176.094 0.270 0.000 1.025 259 V CA -0.932 61.527 62.300 0.266 0.000 0.859 259 V CB 1.776 33.737 31.823 0.230 0.000 0.988 259 V HN 0.525 nan 8.190 nan 0.000 0.431 260 V N 4.784 124.762 119.914 0.106 0.000 2.328 260 V HA 0.608 4.728 4.120 -0.000 0.000 0.278 260 V C 0.684 176.795 176.094 0.027 0.000 1.021 260 V CA -0.600 61.692 62.300 -0.014 0.000 0.838 260 V CB 1.287 32.882 31.823 -0.381 0.000 0.999 260 V HN 0.972 nan 8.190 nan 0.000 0.447 261 A N 3.829 126.738 122.820 0.149 0.000 2.407 261 A HA 0.548 4.867 4.320 -0.000 0.000 0.248 261 A C 1.612 179.190 177.584 -0.011 0.000 1.082 261 A CA 0.391 52.493 52.037 0.108 0.000 0.785 261 A CB 0.503 19.614 19.000 0.185 0.000 1.020 261 A HN 1.037 nan 8.150 nan 0.000 0.489 262 G N 0.444 109.191 108.800 -0.088 0.000 2.448 262 G HA2 0.028 3.988 3.960 -0.000 0.000 0.219 262 G HA3 0.028 3.988 3.960 -0.000 0.000 0.219 262 G C 0.679 175.269 174.900 -0.517 0.000 1.127 262 G CA 0.756 45.667 45.100 -0.316 0.000 0.766 262 G HN 0.794 nan 8.290 nan 0.000 0.552 263 H N -0.574 118.485 119.070 -0.017 0.000 2.821 263 H HA 0.306 4.862 4.556 -0.000 0.000 0.373 263 H C -0.025 175.395 175.328 0.153 0.000 1.165 263 H CA -0.558 55.515 56.048 0.042 0.000 1.154 263 H CB 1.975 31.744 29.762 0.011 0.000 1.765 263 H HN 0.029 nan 8.280 nan 0.000 0.549 264 D N -0.069 120.549 120.400 0.364 0.000 3.364 264 D HA -0.238 4.401 4.640 -0.000 0.000 0.237 264 D C 0.383 176.837 176.300 0.257 0.000 1.750 264 D CA 0.996 55.186 54.000 0.317 0.000 1.121 264 D CB -0.321 40.668 40.800 0.314 0.000 0.767 264 D HN 0.616 nan 8.370 nan 0.000 0.926 278 K N 1.471 121.300 120.400 -0.952 0.000 2.103 278 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 278 K C 0.663 177.106 176.600 -0.262 0.000 1.048 278 K CA 1.642 57.400 56.287 -0.881 0.000 0.930 278 K CB -0.399 31.571 32.500 -0.883 0.000 0.716 278 K HN -0.090 nan 8.250 nan 0.000 0.444 279 D N 1.678 121.986 120.400 -0.153 0.000 2.363 279 D HA -0.060 4.580 4.640 -0.000 0.000 0.263 279 D C 0.461 176.779 176.300 0.030 0.000 1.258 279 D CA 0.265 54.235 54.000 -0.051 0.000 0.907 279 D CB 0.855 41.627 40.800 -0.048 0.000 1.107 279 D HN 0.026 nan 8.370 nan 0.000 0.495 280 Q N 3.176 123.010 119.800 0.056 0.000 2.431 280 Q HA -0.011 4.329 4.340 -0.000 0.000 0.210 280 Q C 0.854 176.909 176.000 0.092 0.000 0.958 280 Q CA 0.307 56.173 55.803 0.105 0.000 0.957 280 Q CB 0.092 28.893 28.738 0.106 0.000 1.007 280 Q HN 0.490 nan 8.270 nan 0.000 0.511 281 R N -0.031 120.511 120.500 0.070 0.000 2.356 281 R HA 0.054 4.394 4.340 -0.000 0.000 0.234 281 R C 1.979 178.344 176.300 0.108 0.000 0.929 281 R CA 0.382 56.526 56.100 0.074 0.000 1.084 281 R CB 0.184 30.512 30.300 0.046 0.000 1.105 281 R HN 0.216 nan 8.270 nan 0.000 0.515 282 S N 0.917 116.690 115.700 0.123 0.000 2.374 282 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 282 S C 1.896 176.591 174.600 0.158 0.000 1.037 282 S CA 1.026 59.320 58.200 0.157 0.000 1.024 282 S CB -0.275 63.027 63.200 0.169 0.000 0.861 282 S HN 0.280 nan 8.310 nan 0.000 0.456 283 I N 1.808 122.462 120.570 0.140 0.000 2.315 283 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 283 I C 3.094 179.273 176.117 0.103 0.000 1.117 283 I CA 1.700 63.075 61.300 0.126 0.000 1.404 283 I CB -0.419 37.660 38.000 0.131 0.000 1.071 283 I HN 0.469 nan 8.210 nan 0.000 0.419 284 Q N 0.388 120.253 119.800 0.108 0.000 2.050 284 Q HA -0.310 4.030 4.340 -0.000 0.000 0.202 284 Q C 2.290 178.347 176.000 0.096 0.000 0.980 284 Q CA 1.970 57.829 55.803 0.094 0.000 0.840 284 Q CB -0.154 28.638 28.738 0.090 0.000 0.898 284 Q HN 0.508 nan 8.270 nan 0.000 0.424 285 H N -0.149 118.931 119.070 0.017 0.000 2.387 285 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 285 H C 1.784 177.089 175.328 -0.038 0.000 1.090 285 H CA 2.213 58.261 56.048 0.000 0.000 1.332 285 H CB -0.255 29.517 29.762 0.017 0.000 1.386 285 H HN 0.260 nan 8.280 nan 0.000 0.516 286 T N 0.721 115.242 114.554 -0.056 0.000 2.684 286 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 286 T C 2.248 176.768 174.700 -0.301 0.000 1.036 286 T CA 1.538 63.516 62.100 -0.204 0.000 1.148 286 T CB -0.349 68.469 68.868 -0.083 0.000 0.863 286 T HN 0.250 nan 8.240 nan 0.000 0.436 287 L N 0.825 121.948 121.223 -0.167 0.000 2.083 287 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 287 L C 2.501 179.278 176.870 -0.155 0.000 1.083 287 L CA 1.102 55.850 54.840 -0.153 0.000 0.752 287 L CB -0.597 41.448 42.059 -0.023 0.000 0.899 287 L HN 0.167 nan 8.230 nan 0.000 0.433 288 D N 0.206 120.522 120.400 -0.141 0.000 2.117 288 D HA -0.145 4.494 4.640 -0.000 0.000 0.197 288 D C 2.404 178.588 176.300 -0.193 0.000 0.987 288 D CA 1.208 55.131 54.000 -0.128 0.000 0.829 288 D CB -0.151 40.600 40.800 -0.083 0.000 0.961 288 D HN 0.268 nan 8.370 nan 0.000 0.460 289 L N 0.400 121.426 121.223 -0.329 0.000 2.083 289 L HA -0.110 4.229 4.340 -0.000 0.000 0.209 289 L C 2.519 179.246 176.870 -0.238 0.000 1.083 289 L CA 0.615 55.271 54.840 -0.306 0.000 0.752 289 L CB -0.281 41.531 42.059 -0.412 0.000 0.899 289 L HN 0.014 nan 8.230 nan 0.000 0.433 290 I N 0.014 120.384 120.570 -0.333 0.000 2.179 290 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 290 I C 2.353 178.411 176.117 -0.097 0.000 1.088 290 I CA 1.528 62.652 61.300 -0.295 0.000 1.357 290 I CB -0.394 37.369 38.000 -0.395 0.000 1.051 290 I HN 0.339 nan 8.210 nan 0.000 0.409 291 N N 1.119 119.763 118.700 -0.093 0.000 2.069 291 N HA -0.228 4.511 4.740 -0.000 0.000 0.191 291 N C 1.751 177.254 175.510 -0.012 0.000 1.031 291 N CA 1.685 54.714 53.050 -0.036 0.000 0.852 291 N CB -0.053 38.414 38.487 -0.034 0.000 1.018 291 N HN 0.303 nan 8.380 nan 0.000 0.423 292 E N -1.195 118.990 120.200 -0.026 0.000 2.085 292 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 292 E C 1.647 178.248 176.600 0.002 0.000 0.994 292 E CA 1.197 57.587 56.400 -0.017 0.000 0.801 292 E CB -0.318 29.366 29.700 -0.027 0.000 0.743 292 E HN 0.523 nan 8.360 nan 0.000 0.453 293 Y N 1.888 122.136 120.300 -0.087 0.000 2.145 293 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 293 Y C 2.245 178.117 175.900 -0.047 0.000 1.145 293 Y CA 1.871 59.930 58.100 -0.067 0.000 1.148 293 Y CB -0.017 38.392 38.460 -0.086 0.000 0.981 293 Y HN -0.002 nan 8.280 nan 0.000 0.507 294 Q N -0.373 119.521 119.800 0.156 0.000 2.124 294 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 294 Q C 2.208 178.201 176.000 -0.012 0.000 0.977 294 Q CA 1.779 57.634 55.803 0.087 0.000 0.850 294 Q CB -0.208 28.581 28.738 0.084 0.000 0.901 294 Q HN 0.652 nan 8.270 nan 0.000 0.429 295 Q N 0.628 120.414 119.800 -0.023 0.000 2.119 295 Q HA -0.132 4.207 4.340 -0.000 0.000 0.201 295 Q C 1.785 177.744 176.000 -0.067 0.000 0.972 295 Q CA 1.015 56.797 55.803 -0.036 0.000 0.847 295 Q CB 0.013 28.735 28.738 -0.026 0.000 0.903 295 Q HN 0.272 nan 8.270 nan 0.000 0.433 296 K N 0.406 120.738 120.400 -0.114 0.000 2.217 296 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 296 K C 0.175 176.670 176.600 -0.175 0.000 1.051 296 K CA 0.394 56.592 56.287 -0.148 0.000 0.952 296 K CB 0.080 32.460 32.500 -0.200 0.000 0.736 296 K HN 0.198 nan 8.250 nan 0.000 0.453 297 Q N 0.000 119.680 119.800 -0.200 0.000 2.315 297 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 297 Q CA 0.000 55.708 55.803 -0.159 0.000 1.022 297 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 297 Q HN 0.000 nan 8.270 nan 0.000 0.481