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 2nn3_1_D DATA FIRST_RESID 40 DATA SEQUENCE RVARMPVDRN APYYNMNHKH RGMAIIFNHE HFDIHSLKSR TGTNVDSDNL DATA SEQUENCE SKVLKTLGFK VTVFPNLKSE EINKFIQQTA EMDHSDADCL LVAVLTAGEL DATA SEQUENCE GMLYAKDTHY KPDNLWYYFT ADKCPTLAGK PKLFFIQACQ GDRLDGGITL DATA SEQUENCE SRTETDGSPS TSYRIPVHAD FLIAFSTVPG YFSWRNTTRG SWFMQALCEE DATA SEQUENCE LRYAGTERDI LTLLTFVCQK VALDFESNAP DSAMMHQQKQ VPCITSMLTR DATA SEQUENCE LLVFGKKQSH 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 40 R HA 0.000 nan 4.340 nan 0.000 0.208 40 R C 0.000 176.310 176.300 0.016 0.000 0.893 40 R CA 0.000 56.112 56.100 0.020 0.000 0.921 40 R CB 0.000 30.310 30.300 0.017 0.000 0.687 41 V N -1.537 118.388 119.914 0.018 0.000 3.119 41 V HA 0.994 5.115 4.120 0.003 0.000 0.311 41 V C -1.315 174.782 176.094 0.004 0.000 1.259 41 V CA -0.776 61.529 62.300 0.009 0.000 1.067 41 V CB 2.000 33.827 31.823 0.007 0.000 1.123 41 V HN 0.099 nan 8.190 nan 0.000 0.463 42 A N 0.831 123.643 122.820 -0.013 0.000 2.355 42 A HA 0.940 5.262 4.320 0.003 0.000 0.317 42 A C -0.263 177.307 177.584 -0.023 0.000 1.094 42 A CA -0.930 51.086 52.037 -0.035 0.000 0.764 42 A CB 1.495 20.451 19.000 -0.072 0.000 1.230 42 A HN 0.913 nan 8.150 nan 0.000 0.448 43 R N 1.109 121.600 120.500 -0.014 0.000 3.006 43 R HA 0.704 5.045 4.340 0.003 0.000 0.235 43 R C -0.132 176.163 176.300 -0.009 0.000 1.362 43 R CA -0.898 55.201 56.100 -0.003 0.000 1.067 43 R CB 0.991 31.301 30.300 0.017 0.000 1.396 43 R HN 0.727 nan 8.270 nan 0.000 0.504 44 M N 0.231 119.828 119.600 -0.004 0.000 2.251 44 M HA 0.306 4.788 4.480 0.003 0.000 0.173 44 M C -1.805 174.496 176.300 0.001 0.000 1.520 44 M CA 0.046 55.341 55.300 -0.009 0.000 1.619 44 M CB -0.082 32.508 32.600 -0.017 0.000 0.908 44 M HN 0.497 nan 8.290 nan 0.000 0.731 45 P HA 0.570 nan 4.420 nan 0.000 0.289 45 P C -0.692 176.611 177.300 0.004 0.000 1.302 45 P CA -0.547 62.554 63.100 0.001 0.000 0.923 45 P CB 2.546 34.242 31.700 -0.007 0.000 1.238 46 V N -1.414 118.502 119.914 0.004 0.000 4.343 46 V HA 0.046 4.168 4.120 0.003 0.000 0.407 46 V C -1.421 174.673 176.094 -0.001 0.000 1.954 46 V CA 0.357 62.658 62.300 0.002 0.000 1.843 46 V CB -0.269 31.555 31.823 0.002 0.000 1.016 46 V HN 0.584 nan 8.190 nan 0.000 0.338 47 D N 0.023 120.421 120.400 -0.003 0.000 2.575 47 D HA 0.478 5.119 4.640 0.003 0.000 0.236 47 D C 0.492 176.785 176.300 -0.013 0.000 1.075 47 D CA -0.660 53.333 54.000 -0.011 0.000 0.860 47 D CB 2.179 42.968 40.800 -0.019 0.000 1.475 47 D HN -0.075 nan 8.370 nan 0.000 0.474 48 R N 0.745 121.236 120.500 -0.013 0.000 2.148 48 R HA -0.021 4.321 4.340 0.003 0.000 0.227 48 R C 0.271 176.551 176.300 -0.034 0.000 1.103 48 R CA 0.846 56.936 56.100 -0.016 0.000 0.983 48 R CB 0.115 30.408 30.300 -0.011 0.000 0.874 48 R HN 0.420 nan 8.270 nan 0.000 0.451 49 N N 0.017 118.694 118.700 -0.039 0.000 2.458 49 N HA 0.118 4.860 4.740 0.003 0.000 0.274 49 N C -0.513 174.956 175.510 -0.068 0.000 1.242 49 N CA -0.096 52.921 53.050 -0.055 0.000 0.904 49 N CB 0.853 39.313 38.487 -0.043 0.000 1.206 49 N HN -0.051 nan 8.380 nan 0.000 0.510 50 A N 1.594 124.373 122.820 -0.068 0.000 2.388 50 A HA 0.440 4.762 4.320 0.003 0.000 0.257 50 A C -1.208 176.298 177.584 -0.130 0.000 1.095 50 A CA -0.975 51.022 52.037 -0.066 0.000 0.791 50 A CB 0.619 19.602 19.000 -0.028 0.000 1.029 50 A HN -0.003 nan 8.150 nan 0.000 0.489 51 P HA 0.023 nan 4.420 nan 0.000 0.225 51 P C -0.549 176.454 177.300 -0.495 0.000 1.156 51 P CA 1.208 64.098 63.100 -0.349 0.000 0.787 51 P CB 0.032 31.472 31.700 -0.432 0.000 0.802 52 Y N -3.026 117.197 120.300 -0.129 0.000 2.570 52 Y HA 0.416 4.968 4.550 0.002 0.000 0.345 52 Y C 0.177 175.991 175.900 -0.144 0.000 1.014 52 Y CA -1.421 56.611 58.100 -0.112 0.000 1.063 52 Y CB 1.075 39.519 38.460 -0.027 0.000 1.272 52 Y HN -0.294 nan 8.280 nan 0.000 0.477 53 Y N 1.319 121.732 120.300 0.189 0.000 2.359 53 Y HA 0.009 4.560 4.550 0.003 0.000 0.330 53 Y C 0.809 176.772 175.900 0.105 0.000 1.143 53 Y CA -0.391 57.776 58.100 0.112 0.000 1.318 53 Y CB 0.359 38.863 38.460 0.074 0.000 1.234 53 Y HN 0.491 nan 8.280 nan 0.000 0.522 54 N N 4.409 123.266 118.700 0.262 0.000 2.411 54 N HA -0.057 4.685 4.740 0.003 0.000 0.282 54 N C -0.373 175.257 175.510 0.201 0.000 1.322 54 N CA 0.431 53.573 53.050 0.154 0.000 0.943 54 N CB 0.288 38.835 38.487 0.100 0.000 1.266 54 N HN 0.590 nan 8.380 nan 0.000 0.486 55 M N 2.715 122.391 119.600 0.127 0.000 2.778 55 M HA 0.141 4.623 4.480 0.003 0.000 0.359 55 M C -0.672 175.680 176.300 0.086 0.000 1.216 55 M CA -0.145 55.241 55.300 0.144 0.000 0.935 55 M CB -0.553 32.120 32.600 0.121 0.000 1.330 55 M HN 0.350 nan 8.290 nan 0.000 0.516 56 N N 0.449 119.158 118.700 0.014 0.000 2.640 56 N HA 0.302 5.044 4.740 0.003 0.000 0.262 56 N C -0.776 174.659 175.510 -0.126 0.000 1.174 56 N CA -0.380 52.656 53.050 -0.023 0.000 0.791 56 N CB 0.827 39.286 38.487 -0.047 0.000 1.279 56 N HN 0.253 nan 8.380 nan 0.000 0.535 57 H N 0.489 119.544 119.070 -0.024 0.000 2.669 57 H HA 0.312 4.870 4.556 0.003 0.000 0.318 57 H C 0.879 176.146 175.328 -0.101 0.000 1.429 57 H CA -0.693 55.333 56.048 -0.038 0.000 1.460 57 H CB 2.175 31.933 29.762 -0.006 0.000 1.784 57 H HN 0.212 nan 8.280 nan 0.000 0.750 58 K N -0.119 120.266 120.400 -0.024 0.000 2.059 58 K HA -0.139 4.183 4.320 0.003 0.000 0.212 58 K C 0.204 176.539 176.600 -0.441 0.000 1.050 58 K CA 1.564 57.672 56.287 -0.299 0.000 0.927 58 K CB -0.037 32.197 32.500 -0.443 0.000 0.714 58 K HN 0.437 nan 8.250 nan 0.000 0.447 59 H N -1.882 117.211 119.070 0.037 0.000 2.771 59 H HA 0.159 4.717 4.556 0.003 0.000 0.367 59 H C 0.654 175.953 175.328 -0.048 0.000 1.172 59 H CA -0.598 55.440 56.048 -0.017 0.000 1.186 59 H CB 1.803 31.552 29.762 -0.021 0.000 1.790 59 H HN -0.091 nan 8.280 nan 0.000 0.556 60 R N 0.796 121.287 120.500 -0.016 0.000 2.073 60 R HA 0.098 4.440 4.340 0.003 0.000 0.229 60 R C 0.586 176.764 176.300 -0.203 0.000 1.120 60 R CA 1.393 57.350 56.100 -0.238 0.000 0.967 60 R CB 0.041 29.966 30.300 -0.625 0.000 0.862 60 R HN 0.937 nan 8.270 nan 0.000 0.436 61 G N -1.552 107.209 108.800 -0.065 0.000 2.278 61 G HA2 0.019 3.981 3.960 0.003 0.000 0.265 61 G HA3 0.019 3.981 3.960 0.003 0.000 0.265 61 G C -1.304 173.739 174.900 0.239 0.000 1.329 61 G CA -0.412 44.753 45.100 0.109 0.000 1.017 61 G HN 0.075 nan 8.290 nan 0.000 0.472 62 M N 0.671 120.469 119.600 0.329 0.000 2.321 62 M HA 0.667 5.149 4.480 0.003 0.000 0.315 62 M C -0.058 176.360 176.300 0.198 0.000 1.052 62 M CA -0.676 54.778 55.300 0.257 0.000 0.936 62 M CB 2.270 34.989 32.600 0.198 0.000 1.639 62 M HN 1.193 nan 8.290 nan 0.000 0.433 63 A N 4.501 127.360 122.820 0.066 0.000 2.318 63 A HA 0.882 5.204 4.320 0.003 0.000 0.324 63 A C -0.695 176.843 177.584 -0.076 0.000 1.170 63 A CA -0.725 51.209 52.037 -0.171 0.000 0.810 63 A CB 0.519 19.263 19.000 -0.426 0.000 1.198 63 A HN 0.939 nan 8.150 nan 0.000 0.484 64 I N 0.456 120.992 120.570 -0.057 0.000 2.439 64 I HA 0.634 4.805 4.170 0.003 0.000 0.285 64 I C -1.144 174.889 176.117 -0.140 0.000 1.021 64 I CA -0.595 60.681 61.300 -0.041 0.000 1.091 64 I CB 1.343 39.387 38.000 0.072 0.000 1.242 64 I HN 0.399 nan 8.210 nan 0.000 0.439 65 I N 6.160 126.622 120.570 -0.180 0.000 2.331 65 I HA 0.376 4.547 4.170 0.003 0.000 0.292 65 I C -0.854 175.138 176.117 -0.208 0.000 0.998 65 I CA -0.261 60.969 61.300 -0.118 0.000 1.267 65 I CB 1.132 39.082 38.000 -0.082 0.000 1.386 65 I HN 0.454 nan 8.210 nan 0.000 0.476 66 F N 5.453 125.531 119.950 0.214 0.000 2.388 66 F HA 0.368 4.897 4.527 0.003 0.000 0.358 66 F C 0.393 176.281 175.800 0.148 0.000 1.122 66 F CA -0.520 57.603 58.000 0.205 0.000 1.056 66 F CB 0.872 40.043 39.000 0.284 0.000 1.155 66 F HN 0.434 nan 8.300 nan 0.000 0.461 67 N N 3.797 122.553 118.700 0.093 0.000 2.407 67 N HA 0.265 5.006 4.740 0.003 0.000 0.277 67 N C -1.497 173.919 175.510 -0.157 0.000 0.995 67 N CA -0.457 52.623 53.050 0.049 0.000 0.903 67 N CB 0.906 39.397 38.487 0.006 0.000 1.218 67 N HN 0.693 nan 8.380 nan 0.000 0.487 68 H N 2.017 121.144 119.070 0.095 0.000 2.529 68 H HA 0.163 4.720 4.556 0.003 0.000 0.348 68 H C -0.043 175.156 175.328 -0.215 0.000 1.079 68 H CA -0.503 55.508 56.048 -0.061 0.000 1.198 68 H CB 2.760 32.514 29.762 -0.013 0.000 1.521 68 H HN 0.683 nan 8.280 nan 0.000 0.514 69 E N 1.536 121.528 120.200 -0.346 0.000 2.391 69 E HA 0.041 4.393 4.350 0.003 0.000 0.206 69 E C -0.239 175.859 176.600 -0.837 0.000 0.851 69 E CA 0.118 56.184 56.400 -0.556 0.000 1.059 69 E CB 0.991 30.279 29.700 -0.687 0.000 1.065 69 E HN 0.596 nan 8.360 nan 0.000 0.512 70 H N -1.249 117.552 119.070 -0.449 0.000 2.771 70 H HA 0.395 4.953 4.556 0.003 0.000 0.367 70 H C -1.087 173.819 175.328 -0.703 0.000 1.172 70 H CA -0.484 55.348 56.048 -0.361 0.000 1.186 70 H CB 1.176 30.851 29.762 -0.145 0.000 1.790 70 H HN -0.097 nan 8.280 nan 0.000 0.556 71 F N 0.201 120.249 119.950 0.163 0.000 2.653 71 F HA 0.102 4.630 4.527 0.003 0.000 0.327 71 F C -0.060 175.779 175.800 0.065 0.000 1.195 71 F CA -0.882 57.171 58.000 0.088 0.000 0.993 71 F CB 1.640 40.634 39.000 -0.010 0.000 1.259 71 F HN 0.355 nan 8.300 nan 0.000 0.478 72 D N 4.575 125.107 120.400 0.219 0.000 2.977 72 D HA 0.252 4.894 4.640 0.003 0.000 0.241 72 D C -0.230 176.129 176.300 0.098 0.000 1.206 72 D CA 0.769 54.843 54.000 0.123 0.000 0.902 72 D CB -0.106 40.742 40.800 0.081 0.000 1.131 72 D HN 0.284 nan 8.370 nan 0.000 0.447 73 I N 1.453 122.108 120.570 0.142 0.000 2.512 73 I HA 0.068 4.240 4.170 0.003 0.000 0.287 73 I C 0.018 176.285 176.117 0.250 0.000 1.069 73 I CA -1.269 60.128 61.300 0.162 0.000 1.056 73 I CB 1.607 39.667 38.000 0.100 0.000 1.229 73 I HN 0.043 nan 8.210 nan 0.000 0.429 74 H N 4.529 123.605 119.070 0.011 0.000 2.998 74 H HA 0.034 4.592 4.556 0.003 0.000 0.353 74 H C 1.032 176.348 175.328 -0.019 0.000 1.099 74 H CA 0.081 56.132 56.048 0.006 0.000 1.393 74 H CB 0.263 30.030 29.762 0.009 0.000 1.343 74 H HN 0.872 nan 8.280 nan 0.000 0.609 75 S N 0.685 116.411 115.700 0.044 0.000 1.718 75 S HA -0.247 4.224 4.470 0.003 0.000 0.238 75 S C 0.296 174.869 174.600 -0.046 0.000 0.893 75 S CA 0.652 58.821 58.200 -0.052 0.000 1.410 75 S CB -1.799 61.308 63.200 -0.155 0.000 1.761 75 S HN 0.726 nan 8.310 nan 0.000 0.531 76 L N 2.567 123.754 121.223 -0.060 0.000 2.407 76 L HA 0.420 4.762 4.340 0.003 0.000 0.282 76 L C 0.315 177.191 176.870 0.010 0.000 1.110 76 L CA -0.400 54.354 54.840 -0.143 0.000 0.863 76 L CB 0.411 42.235 42.059 -0.391 0.000 1.207 76 L HN 0.294 nan 8.230 nan 0.000 0.454 77 K N 2.566 122.973 120.400 0.012 0.000 2.382 77 K HA 0.029 4.350 4.320 0.003 0.000 0.275 77 K C 0.189 176.898 176.600 0.182 0.000 1.009 77 K CA 0.248 56.583 56.287 0.080 0.000 0.970 77 K CB 0.866 33.389 32.500 0.039 0.000 0.934 77 K HN 0.488 nan 8.250 nan 0.000 0.479 78 S N 2.589 118.389 115.700 0.167 0.000 2.563 78 S HA -0.035 4.437 4.470 0.003 0.000 0.294 78 S C 0.217 174.860 174.600 0.072 0.000 1.279 78 S CA -0.076 58.201 58.200 0.128 0.000 1.069 78 S CB 0.214 63.469 63.200 0.092 0.000 0.828 78 S HN 0.396 nan 8.310 nan 0.000 0.497 79 R N 4.281 124.818 120.500 0.061 0.000 4.609 79 R HA 0.066 4.408 4.340 0.003 0.000 0.235 79 R C 0.145 176.400 176.300 -0.076 0.000 1.836 79 R CA -0.060 56.060 56.100 0.034 0.000 1.564 79 R CB -0.872 29.519 30.300 0.153 0.000 1.382 79 R HN 0.639 nan 8.270 nan 0.000 0.776 80 T N -0.036 114.462 114.554 -0.093 0.000 2.923 80 T HA 0.011 4.363 4.350 0.003 0.000 0.304 80 T C 1.321 175.974 174.700 -0.079 0.000 1.044 80 T CA 1.356 63.406 62.100 -0.084 0.000 1.141 80 T CB 0.654 69.495 68.868 -0.046 0.000 1.023 80 T HN 0.741 nan 8.240 nan 0.000 0.533 81 G N 2.258 111.037 108.800 -0.036 0.000 2.148 81 G HA2 -0.325 3.637 3.960 0.003 0.000 0.254 81 G HA3 -0.325 3.637 3.960 0.003 0.000 0.254 81 G C 0.999 175.915 174.900 0.026 0.000 0.981 81 G CA 0.651 45.753 45.100 0.003 0.000 0.670 81 G HN 0.845 nan 8.290 nan 0.000 0.528 82 T N -0.400 114.159 114.554 0.009 0.000 2.962 82 T HA -0.047 4.305 4.350 0.003 0.000 0.270 82 T C 2.242 176.962 174.700 0.033 0.000 1.088 82 T CA 1.969 64.099 62.100 0.050 0.000 1.127 82 T CB -0.253 68.647 68.868 0.052 0.000 0.883 82 T HN 0.454 nan 8.240 nan 0.000 0.493 83 N N 0.341 119.043 118.700 0.004 0.000 2.244 83 N HA -0.039 4.703 4.740 0.003 0.000 0.183 83 N C 1.711 177.221 175.510 0.000 0.000 1.016 83 N CA 0.811 53.858 53.050 -0.004 0.000 0.866 83 N CB -0.251 38.230 38.487 -0.010 0.000 0.980 83 N HN 0.218 nan 8.380 nan 0.000 0.430 84 V N 1.206 121.131 119.914 0.017 0.000 2.214 84 V HA -0.261 3.861 4.120 0.003 0.000 0.245 84 V C 1.708 177.813 176.094 0.018 0.000 1.047 84 V CA 1.798 64.108 62.300 0.017 0.000 0.998 84 V CB -0.629 31.221 31.823 0.045 0.000 0.633 84 V HN 0.281 nan 8.190 nan 0.000 0.446 85 D N 0.148 120.579 120.400 0.053 0.000 2.177 85 D HA -0.243 4.399 4.640 0.003 0.000 0.189 85 D C 2.425 178.727 176.300 0.005 0.000 1.002 85 D CA 2.221 56.248 54.000 0.046 0.000 0.845 85 D CB -0.669 40.188 40.800 0.094 0.000 0.960 85 D HN 0.437 nan 8.370 nan 0.000 0.447 86 S N 0.479 116.186 115.700 0.011 0.000 2.380 86 S HA -0.322 4.150 4.470 0.003 0.000 0.229 86 S C 1.956 176.528 174.600 -0.047 0.000 1.050 86 S CA 3.228 61.419 58.200 -0.015 0.000 1.100 86 S CB -0.836 62.356 63.200 -0.014 0.000 0.984 86 S HN 0.422 nan 8.310 nan 0.000 0.434 87 D N 0.405 120.778 120.400 -0.045 0.000 2.269 87 D HA -0.010 4.632 4.640 0.003 0.000 0.208 87 D C 1.706 177.968 176.300 -0.063 0.000 0.963 87 D CA 1.397 55.362 54.000 -0.059 0.000 0.864 87 D CB -1.059 39.709 40.800 -0.054 0.000 0.936 87 D HN 0.729 nan 8.370 nan 0.000 0.505 88 N N -0.783 117.882 118.700 -0.057 0.000 2.305 88 N HA 0.016 4.758 4.740 0.003 0.000 0.179 88 N C 1.690 177.150 175.510 -0.084 0.000 1.019 88 N CA 0.794 53.804 53.050 -0.066 0.000 0.869 88 N CB -0.133 38.320 38.487 -0.057 0.000 1.000 88 N HN 0.282 nan 8.380 nan 0.000 0.431 89 L N 0.981 122.150 121.223 -0.090 0.000 1.956 89 L HA -0.151 4.190 4.340 0.003 0.000 0.216 89 L C 2.476 179.274 176.870 -0.120 0.000 1.073 89 L CA 2.412 57.179 54.840 -0.122 0.000 0.762 89 L CB -1.543 40.444 42.059 -0.120 0.000 0.889 89 L HN 0.403 nan 8.230 nan 0.000 0.433 90 S N -1.013 114.624 115.700 -0.106 0.000 2.392 90 S HA -0.347 4.125 4.470 0.003 0.000 0.232 90 S C 2.203 176.749 174.600 -0.089 0.000 1.041 90 S CA 2.001 60.138 58.200 -0.106 0.000 1.026 90 S CB -0.556 62.581 63.200 -0.106 0.000 0.845 90 S HN 0.542 nan 8.310 nan 0.000 0.465 91 K N -0.076 120.275 120.400 -0.082 0.000 1.985 91 K HA -0.034 4.288 4.320 0.003 0.000 0.210 91 K C 2.165 178.725 176.600 -0.068 0.000 1.047 91 K CA 1.632 57.876 56.287 -0.071 0.000 0.932 91 K CB -0.675 31.784 32.500 -0.069 0.000 0.716 91 K HN 0.318 nan 8.250 nan 0.000 0.439 92 V N 1.589 121.455 119.914 -0.080 0.000 2.427 92 V HA -0.180 3.941 4.120 0.003 0.000 0.248 92 V C 1.955 178.006 176.094 -0.072 0.000 1.051 92 V CA 1.456 63.708 62.300 -0.080 0.000 1.048 92 V CB -0.176 31.591 31.823 -0.094 0.000 0.666 92 V HN 0.314 nan 8.190 nan 0.000 0.456 93 L N 0.260 121.436 121.223 -0.079 0.000 2.275 93 L HA -0.088 4.254 4.340 0.003 0.000 0.215 93 L C 2.863 179.794 176.870 0.102 0.000 1.119 93 L CA 1.557 56.391 54.840 -0.011 0.000 0.790 93 L CB -0.932 41.008 42.059 -0.197 0.000 0.919 93 L HN 0.448 nan 8.230 nan 0.000 0.443 94 K N 0.331 120.740 120.400 0.014 0.000 2.103 94 K HA -0.134 4.188 4.320 0.003 0.000 0.204 94 K C 2.162 178.757 176.600 -0.009 0.000 1.052 94 K CA 1.693 57.988 56.287 0.012 0.000 0.945 94 K CB -1.443 31.044 32.500 -0.021 0.000 0.722 94 K HN 0.513 nan 8.250 nan 0.000 0.443 95 T N -0.980 113.556 114.554 -0.029 0.000 2.985 95 T HA 0.041 4.393 4.350 0.003 0.000 0.266 95 T C 1.949 176.610 174.700 -0.064 0.000 1.076 95 T CA 0.971 63.045 62.100 -0.044 0.000 1.135 95 T CB -0.253 68.587 68.868 -0.047 0.000 0.890 95 T HN 0.310 nan 8.240 nan 0.000 0.480 96 L N 0.699 121.874 121.223 -0.080 0.000 2.465 96 L HA 0.259 4.600 4.340 0.003 0.000 0.224 96 L C 1.993 178.748 176.870 -0.193 0.000 1.145 96 L CA 0.754 55.492 54.840 -0.170 0.000 0.834 96 L CB -0.676 41.208 42.059 -0.292 0.000 0.944 96 L HN 0.689 nan 8.230 nan 0.000 0.451 97 G N -0.582 108.160 108.800 -0.096 0.000 2.130 97 G HA2 -0.262 3.699 3.960 0.003 0.000 0.216 97 G HA3 -0.262 3.699 3.960 0.003 0.000 0.216 97 G C 0.016 174.822 174.900 -0.158 0.000 0.999 97 G CA -0.585 44.444 45.100 -0.118 0.000 0.686 97 G HN 0.125 nan 8.290 nan 0.000 0.515 98 F N 0.110 120.013 119.950 -0.078 0.000 2.410 98 F HA 0.543 5.072 4.527 0.003 0.000 0.334 98 F C 1.177 176.945 175.800 -0.053 0.000 1.134 98 F CA -0.398 57.570 58.000 -0.054 0.000 1.227 98 F CB 0.848 39.807 39.000 -0.068 0.000 1.194 98 F HN -0.214 nan 8.300 nan 0.000 0.571 99 K N 2.964 123.455 120.400 0.151 0.000 2.222 99 K HA 0.229 4.551 4.320 0.003 0.000 0.243 99 K C -0.973 175.647 176.600 0.034 0.000 1.160 99 K CA -0.160 56.156 56.287 0.049 0.000 1.090 99 K CB -0.192 32.301 32.500 -0.011 0.000 1.694 99 K HN 0.362 nan 8.250 nan 0.000 0.361 100 V N 2.833 122.752 119.914 0.008 0.000 2.763 100 V HA 0.086 4.207 4.120 0.003 0.000 0.306 100 V C 0.495 176.511 176.094 -0.130 0.000 1.059 100 V CA 0.236 62.500 62.300 -0.060 0.000 1.138 100 V CB 0.965 32.739 31.823 -0.082 0.000 0.940 100 V HN 0.629 nan 8.190 nan 0.000 0.489 101 T N 3.119 117.562 114.554 -0.186 0.000 2.916 101 T HA 0.652 5.004 4.350 0.003 0.000 0.298 101 T C -0.785 173.596 174.700 -0.532 0.000 1.031 101 T CA -0.596 61.278 62.100 -0.377 0.000 0.993 101 T CB 1.843 70.506 68.868 -0.343 0.000 1.045 101 T HN 0.343 nan 8.240 nan 0.000 0.454 102 V N 2.743 122.212 119.914 -0.742 0.000 2.588 102 V HA 0.586 4.708 4.120 0.003 0.000 0.304 102 V C -1.371 174.240 176.094 -0.805 0.000 1.042 102 V CA -0.870 61.089 62.300 -0.570 0.000 0.877 102 V CB 1.427 33.058 31.823 -0.320 0.000 0.996 102 V HN 0.906 nan 8.190 nan 0.000 0.425 103 F N 5.292 125.066 119.950 -0.294 0.000 2.434 103 F HA 0.495 5.023 4.527 0.003 0.000 0.367 103 F C -2.394 173.337 175.800 -0.115 0.000 1.093 103 F CA -2.342 55.534 58.000 -0.206 0.000 1.085 103 F CB 1.522 40.393 39.000 -0.215 0.000 1.322 103 F HN 0.308 nan 8.300 nan 0.000 0.452 104 P HA 0.081 nan 4.420 nan 0.000 0.276 104 P C -0.143 177.134 177.300 -0.039 0.000 1.230 104 P CA -0.162 62.915 63.100 -0.039 0.000 0.776 104 P CB 0.471 32.153 31.700 -0.030 0.000 0.888 105 N N 0.762 119.360 118.700 -0.169 0.000 2.702 105 N HA -0.197 4.545 4.740 0.003 0.000 0.261 105 N C -0.354 175.193 175.510 0.062 0.000 0.965 105 N CA 0.805 53.803 53.050 -0.087 0.000 0.795 105 N CB -1.101 37.407 38.487 0.035 0.000 0.909 105 N HN 0.464 nan 8.380 nan 0.000 0.546 106 L N 0.256 121.533 121.223 0.089 0.000 2.453 106 L HA 0.181 4.522 4.340 0.003 0.000 0.261 106 L C 1.341 178.368 176.870 0.263 0.000 1.179 106 L CA -0.245 54.728 54.840 0.221 0.000 0.813 106 L CB 0.558 42.800 42.059 0.304 0.000 1.110 106 L HN -0.037 nan 8.230 nan 0.000 0.466 107 K N 0.426 120.930 120.400 0.174 0.000 2.168 107 K HA 0.074 4.395 4.320 0.003 0.000 0.258 107 K C 0.931 177.566 176.600 0.057 0.000 1.010 107 K CA -0.222 56.138 56.287 0.122 0.000 0.929 107 K CB 1.113 33.656 32.500 0.071 0.000 0.998 107 K HN 0.564 nan 8.250 nan 0.000 0.479 108 S N 1.167 116.872 115.700 0.009 0.000 2.359 108 S HA -0.199 4.273 4.470 0.003 0.000 0.224 108 S C 1.774 176.270 174.600 -0.174 0.000 1.035 108 S CA 1.754 59.873 58.200 -0.135 0.000 1.018 108 S CB -0.057 63.092 63.200 -0.085 0.000 0.876 108 S HN 0.640 nan 8.310 nan 0.000 0.448 109 E N 0.749 120.888 120.200 -0.102 0.000 2.118 109 E HA -0.153 4.199 4.350 0.003 0.000 0.195 109 E C 1.937 178.451 176.600 -0.144 0.000 0.992 109 E CA 1.699 58.033 56.400 -0.110 0.000 0.804 109 E CB -0.107 29.548 29.700 -0.076 0.000 0.741 109 E HN 0.718 nan 8.360 nan 0.000 0.458 110 E N -0.407 119.728 120.200 -0.108 0.000 2.112 110 E HA -0.074 4.278 4.350 0.003 0.000 0.190 110 E C 2.150 178.685 176.600 -0.108 0.000 0.979 110 E CA 0.766 57.090 56.400 -0.126 0.000 0.814 110 E CB -0.033 29.690 29.700 0.038 0.000 0.762 110 E HN 0.337 nan 8.360 nan 0.000 0.460 111 I N 1.917 122.423 120.570 -0.108 0.000 2.142 111 I HA -0.289 3.883 4.170 0.003 0.000 0.240 111 I C 2.536 178.499 176.117 -0.258 0.000 1.078 111 I CA 0.999 62.146 61.300 -0.256 0.000 1.343 111 I CB -0.423 37.241 38.000 -0.559 0.000 1.046 111 I HN 0.182 nan 8.210 nan 0.000 0.405 112 N N 1.759 120.305 118.700 -0.256 0.000 2.205 112 N HA -0.243 4.498 4.740 0.003 0.000 0.186 112 N C 1.945 177.353 175.510 -0.170 0.000 1.015 112 N CA 1.390 54.345 53.050 -0.158 0.000 0.862 112 N CB 0.064 38.481 38.487 -0.117 0.000 0.986 112 N HN 0.464 nan 8.380 nan 0.000 0.429 113 K N -0.319 119.922 120.400 -0.264 0.000 2.057 113 K HA -0.117 4.205 4.320 0.003 0.000 0.206 113 K C 1.480 177.863 176.600 -0.361 0.000 1.050 113 K CA 1.222 57.282 56.287 -0.377 0.000 0.935 113 K CB -0.437 31.741 32.500 -0.538 0.000 0.715 113 K HN 0.015 nan 8.250 nan 0.000 0.439 114 F N 1.651 121.544 119.950 -0.095 0.000 2.234 114 F HA 0.019 4.548 4.527 0.003 0.000 0.296 114 F C 2.264 178.065 175.800 0.001 0.000 1.089 114 F CA 0.236 58.184 58.000 -0.086 0.000 1.343 114 F CB -0.276 38.552 39.000 -0.287 0.000 1.040 114 F HN -0.073 nan 8.300 nan 0.000 0.498 115 I N 0.234 120.918 120.570 0.190 0.000 2.163 115 I HA -0.331 3.841 4.170 0.003 0.000 0.243 115 I C 2.445 178.572 176.117 0.016 0.000 1.085 115 I CA 1.586 63.021 61.300 0.225 0.000 1.347 115 I CB -1.303 36.816 38.000 0.200 0.000 1.044 115 I HN 0.284 nan 8.210 nan 0.000 0.408 116 Q N 0.325 120.024 119.800 -0.168 0.000 2.046 116 Q HA -0.255 4.087 4.340 0.003 0.000 0.200 116 Q C 2.283 178.145 176.000 -0.230 0.000 0.975 116 Q CA 1.697 57.235 55.803 -0.441 0.000 0.836 116 Q CB -0.124 28.196 28.738 -0.696 0.000 0.896 116 Q HN 0.533 nan 8.270 nan 0.000 0.428 117 Q N -0.605 119.130 119.800 -0.107 0.000 2.234 117 Q HA -0.163 4.178 4.340 0.003 0.000 0.206 117 Q C 1.332 177.386 176.000 0.091 0.000 0.980 117 Q CA 1.759 57.560 55.803 -0.004 0.000 0.869 117 Q CB 0.073 28.843 28.738 0.053 0.000 0.912 117 Q HN 0.337 nan 8.270 nan 0.000 0.436 118 T N 0.249 114.898 114.554 0.159 0.000 2.851 118 T HA 0.038 4.390 4.350 0.003 0.000 0.262 118 T C 1.810 176.734 174.700 0.374 0.000 1.043 118 T CA 1.029 63.309 62.100 0.300 0.000 1.140 118 T CB -0.281 68.853 68.868 0.442 0.000 0.872 118 T HN 0.467 nan 8.240 nan 0.000 0.446 119 A N 1.288 124.169 122.820 0.103 0.000 2.070 119 A HA 0.103 4.425 4.320 0.003 0.000 0.220 119 A C 1.928 179.585 177.584 0.121 0.000 1.159 119 A CA 1.668 53.688 52.037 -0.029 0.000 0.656 119 A CB -0.738 17.899 19.000 -0.605 0.000 0.800 119 A HN 0.591 nan 8.150 nan 0.000 0.453 120 E N -0.169 120.070 120.200 0.065 0.000 2.320 120 E HA 0.576 4.927 4.350 0.003 0.000 0.234 120 E C 0.148 176.787 176.600 0.066 0.000 1.290 120 E CA -0.232 56.197 56.400 0.048 0.000 1.545 120 E CB -0.724 28.962 29.700 -0.023 0.000 1.379 120 E HN 0.664 nan 8.360 nan 0.000 0.437 121 M N -0.326 119.340 119.600 0.110 0.000 2.724 121 M HA 0.387 4.868 4.480 0.003 0.000 0.310 121 M C -0.887 175.320 176.300 -0.155 0.000 1.217 121 M CA -1.048 54.196 55.300 -0.093 0.000 0.894 121 M CB 2.087 34.529 32.600 -0.263 0.000 1.719 121 M HN 0.063 nan 8.290 nan 0.000 0.479 122 D N 0.723 121.014 120.400 -0.181 0.000 2.483 122 D HA 0.109 4.751 4.640 0.003 0.000 0.220 122 D C 0.633 176.845 176.300 -0.147 0.000 1.173 122 D CA 0.257 54.203 54.000 -0.090 0.000 0.964 122 D CB 0.108 40.888 40.800 -0.033 0.000 1.046 122 D HN 0.416 nan 8.370 nan 0.000 0.517 123 H N 1.189 120.288 119.070 0.049 0.000 2.547 123 H HA 0.041 4.599 4.556 0.003 0.000 0.266 123 H C 1.449 176.772 175.328 -0.009 0.000 0.988 123 H CA 0.104 56.169 56.048 0.028 0.000 1.147 123 H CB 0.438 30.221 29.762 0.035 0.000 1.365 123 H HN 0.283 nan 8.280 nan 0.000 0.589 124 S N 0.636 116.390 115.700 0.090 0.000 2.440 124 S HA -0.119 4.353 4.470 0.003 0.000 0.238 124 S C 1.335 175.964 174.600 0.049 0.000 1.010 124 S CA 1.101 59.337 58.200 0.059 0.000 0.972 124 S CB 0.069 63.312 63.200 0.071 0.000 0.774 124 S HN 0.448 nan 8.310 nan 0.000 0.501 125 D N 1.101 121.547 120.400 0.076 0.000 2.354 125 D HA 0.296 4.938 4.640 0.003 0.000 0.209 125 D C 0.614 176.975 176.300 0.101 0.000 1.015 125 D CA 0.193 54.268 54.000 0.126 0.000 0.867 125 D CB 0.068 41.013 40.800 0.243 0.000 0.933 125 D HN 0.365 nan 8.370 nan 0.000 0.520 126 A N 0.628 123.458 122.820 0.018 0.000 2.304 126 A HA 0.216 4.538 4.320 0.003 0.000 0.301 126 A C 0.859 178.293 177.584 -0.250 0.000 1.132 126 A CA -0.467 51.570 52.037 -0.000 0.000 0.819 126 A CB 0.923 19.984 19.000 0.102 0.000 1.094 126 A HN -0.164 nan 8.150 nan 0.000 0.492 127 D N -0.162 120.169 120.400 -0.115 0.000 2.149 127 D HA 0.006 4.647 4.640 0.003 0.000 0.201 127 D C 1.007 177.258 176.300 -0.081 0.000 0.972 127 D CA 2.081 56.041 54.000 -0.066 0.000 0.835 127 D CB -0.071 40.782 40.800 0.089 0.000 0.966 127 D HN 0.780 nan 8.370 nan 0.000 0.476 128 C N -1.383 117.894 119.300 -0.038 0.000 3.127 128 C HA 0.784 5.246 4.460 0.003 0.000 0.370 128 C C -1.781 173.212 174.990 0.006 0.000 3.214 128 C CA -1.090 57.904 59.018 -0.040 0.000 1.228 128 C CB 1.064 28.806 27.740 0.004 0.000 3.625 128 C HN 0.157 nan 8.230 nan 0.000 0.433 129 L N 0.625 121.826 121.223 -0.037 0.000 2.588 129 L HA 0.796 5.138 4.340 0.003 0.000 0.263 129 L C -1.772 174.943 176.870 -0.257 0.000 0.935 129 L CA -0.336 54.416 54.840 -0.146 0.000 0.891 129 L CB 1.496 43.301 42.059 -0.424 0.000 1.318 129 L HN 1.018 nan 8.230 nan 0.000 0.409 130 L N 5.398 126.484 121.223 -0.229 0.000 2.341 130 L HA 0.874 5.216 4.340 0.003 0.000 0.278 130 L C -1.303 175.356 176.870 -0.352 0.000 1.005 130 L CA -0.698 53.930 54.840 -0.353 0.000 0.818 130 L CB 1.961 43.772 42.059 -0.413 0.000 1.259 130 L HN 0.543 nan 8.230 nan 0.000 0.418 131 V N 4.366 124.024 119.914 -0.426 0.000 2.444 131 V HA 0.716 4.837 4.120 0.003 0.000 0.294 131 V C 0.010 176.168 176.094 0.108 0.000 1.022 131 V CA -0.493 61.740 62.300 -0.113 0.000 0.850 131 V CB 1.445 33.260 31.823 -0.013 0.000 0.992 131 V HN 0.850 nan 8.190 nan 0.000 0.426 132 A N 4.529 127.461 122.820 0.185 0.000 2.324 132 A HA 0.914 5.236 4.320 0.003 0.000 0.330 132 A C -0.868 176.921 177.584 0.341 0.000 1.165 132 A CA -0.589 51.602 52.037 0.257 0.000 0.813 132 A CB 1.687 20.786 19.000 0.165 0.000 1.197 132 A HN 0.732 nan 8.150 nan 0.000 0.484 133 V N 3.185 123.296 119.914 0.329 0.000 2.488 133 V HA 0.322 4.444 4.120 0.003 0.000 0.293 133 V C -1.207 175.052 176.094 0.275 0.000 1.027 133 V CA -0.099 62.423 62.300 0.370 0.000 0.862 133 V CB 1.164 33.186 31.823 0.332 0.000 1.008 133 V HN 0.710 nan 8.190 nan 0.000 0.428 134 L N 4.827 126.239 121.223 0.315 0.000 2.301 134 L HA 0.793 5.135 4.340 0.003 0.000 0.278 134 L C 0.169 177.246 176.870 0.345 0.000 1.022 134 L CA 0.532 55.533 54.840 0.269 0.000 0.854 134 L CB 1.654 43.843 42.059 0.218 0.000 1.226 134 L HN 0.741 nan 8.230 nan 0.000 0.429 135 T N 1.110 115.844 114.554 0.300 0.000 2.681 135 T HA 0.872 5.223 4.350 0.003 0.000 0.296 135 T C -0.825 174.060 174.700 0.307 0.000 1.157 135 T CA 0.015 62.332 62.100 0.361 0.000 1.025 135 T CB 1.368 70.392 68.868 0.260 0.000 1.441 135 T HN 0.497 nan 8.240 nan 0.000 0.504 136 A N -0.261 122.774 122.820 0.358 0.000 2.239 136 A HA 0.969 5.291 4.320 0.003 0.000 0.303 136 A C 0.798 178.507 177.584 0.208 0.000 1.114 136 A CA 0.337 52.496 52.037 0.204 0.000 0.871 136 A CB -0.032 18.982 19.000 0.023 0.000 1.201 136 A HN 2.053 nan 8.150 nan 0.000 0.506 137 G N -1.012 107.898 108.800 0.182 0.000 2.353 137 G HA2 0.355 4.316 3.960 0.003 0.000 0.615 137 G HA3 0.355 4.316 3.960 0.003 0.000 0.615 137 G C -0.594 174.341 174.900 0.058 0.000 1.280 137 G CA -0.077 45.080 45.100 0.095 0.000 1.000 137 G HN 1.375 nan 8.290 nan 0.000 0.516 138 E N -1.001 119.189 120.200 -0.017 0.000 2.504 138 E HA 0.698 5.050 4.350 0.003 0.000 0.253 138 E C 1.282 177.922 176.600 0.067 0.000 1.151 138 E CA -0.845 55.560 56.400 0.009 0.000 0.972 138 E CB 0.949 30.614 29.700 -0.058 0.000 1.247 138 E HN 0.663 nan 8.360 nan 0.000 0.519 139 L N 0.223 121.416 121.223 -0.050 0.000 2.127 139 L HA 0.065 4.407 4.340 0.003 0.000 0.211 139 L C 1.445 178.212 176.870 -0.172 0.000 1.089 139 L CA 2.520 57.169 54.840 -0.318 0.000 0.757 139 L CB -0.670 41.192 42.059 -0.329 0.000 0.899 139 L HN 0.814 nan 8.230 nan 0.000 0.434 140 G N -1.926 106.831 108.800 -0.070 0.000 3.969 140 G HA2 0.324 4.286 3.960 0.003 0.000 0.291 140 G HA3 0.324 4.286 3.960 0.003 0.000 0.291 140 G C -0.049 174.778 174.900 -0.122 0.000 1.016 140 G CA -0.265 44.815 45.100 -0.034 0.000 0.819 140 G HN 0.057 nan 8.290 nan 0.000 0.493 141 M N 1.060 120.554 119.600 -0.177 0.000 2.277 141 M HA 0.463 4.944 4.480 0.003 0.000 0.282 141 M C -1.343 174.707 176.300 -0.416 0.000 1.074 141 M CA -0.280 54.813 55.300 -0.344 0.000 0.954 141 M CB 2.133 34.469 32.600 -0.441 0.000 1.672 141 M HN -0.130 nan 8.290 nan 0.000 0.471 142 L N 1.961 122.814 121.223 -0.616 0.000 2.322 142 L HA 0.625 4.966 4.340 0.003 0.000 0.269 142 L C -1.164 175.321 176.870 -0.642 0.000 1.012 142 L CA -0.887 53.580 54.840 -0.623 0.000 0.815 142 L CB 1.803 43.443 42.059 -0.699 0.000 1.295 142 L HN 0.538 nan 8.230 nan 0.000 0.438 143 Y N 0.303 120.510 120.300 -0.154 0.000 2.409 143 Y HA 0.659 5.210 4.550 0.003 0.000 0.339 143 Y C 0.431 176.355 175.900 0.040 0.000 1.033 143 Y CA -0.610 57.489 58.100 -0.002 0.000 1.094 143 Y CB 2.059 40.457 38.460 -0.104 0.000 1.210 143 Y HN 0.664 nan 8.280 nan 0.000 0.456 144 A N 2.517 125.553 122.820 0.358 0.000 2.624 144 A HA 0.411 4.733 4.320 0.003 0.000 0.267 144 A C 1.075 178.883 177.584 0.374 0.000 1.282 144 A CA -0.678 51.476 52.037 0.196 0.000 0.934 144 A CB 0.885 20.028 19.000 0.237 0.000 1.510 144 A HN 0.887 nan 8.150 nan 0.000 0.477 145 K N -0.626 120.006 120.400 0.387 0.000 2.057 145 K HA -0.192 4.130 4.320 0.003 0.000 0.207 145 K C 1.233 177.999 176.600 0.277 0.000 1.049 145 K CA 2.392 58.872 56.287 0.321 0.000 0.931 145 K CB -0.174 32.457 32.500 0.219 0.000 0.714 145 K HN 0.788 nan 8.250 nan 0.000 0.440 146 D N -1.285 119.239 120.400 0.207 0.000 2.146 146 D HA -0.040 4.602 4.640 0.003 0.000 0.209 146 D C 0.901 177.278 176.300 0.127 0.000 0.973 146 D CA 0.821 54.901 54.000 0.133 0.000 0.860 146 D CB -0.351 40.496 40.800 0.077 0.000 1.015 146 D HN 0.081 nan 8.370 nan 0.000 0.465 147 T N -1.506 113.132 114.554 0.140 0.000 2.816 147 T HA 0.455 4.807 4.350 0.003 0.000 0.299 147 T C -1.531 173.257 174.700 0.147 0.000 1.230 147 T CA -0.881 61.245 62.100 0.043 0.000 1.007 147 T CB 1.078 69.886 68.868 -0.100 0.000 1.289 147 T HN 0.331 nan 8.240 nan 0.000 0.508 148 H N 0.422 119.605 119.070 0.188 0.000 2.508 148 H HA 0.706 5.264 4.556 0.003 0.000 0.358 148 H C -0.664 174.685 175.328 0.036 0.000 1.212 148 H CA -0.503 55.504 56.048 -0.069 0.000 1.356 148 H CB 0.260 29.757 29.762 -0.441 0.000 1.525 148 H HN 0.782 nan 8.280 nan 0.000 0.578 149 Y N -2.773 117.533 120.300 0.011 0.000 2.638 149 Y HA 0.518 5.069 4.550 0.003 0.000 0.335 149 Y C -1.163 174.673 175.900 -0.106 0.000 1.155 149 Y CA -1.590 56.489 58.100 -0.035 0.000 1.046 149 Y CB 1.234 39.647 38.460 -0.077 0.000 1.303 149 Y HN 0.607 nan 8.280 nan 0.000 0.460 150 K N 2.708 123.053 120.400 -0.091 0.000 2.205 150 K HA 0.326 4.647 4.320 0.003 0.000 0.279 150 K C -2.120 174.340 176.600 -0.234 0.000 1.027 150 K CA -1.987 54.187 56.287 -0.190 0.000 0.932 150 K CB 1.224 33.645 32.500 -0.132 0.000 1.032 150 K HN 0.423 nan 8.250 nan 0.000 0.466 151 P HA -0.221 nan 4.420 nan 0.000 0.218 151 P C 0.221 176.858 177.300 -1.104 0.000 1.148 151 P CA 1.230 64.055 63.100 -0.460 0.000 0.822 151 P CB 0.127 31.699 31.700 -0.213 0.000 0.784 152 D N -1.057 118.747 120.400 -0.992 0.000 2.351 152 D HA -0.162 4.480 4.640 0.003 0.000 0.216 152 D C 0.919 176.659 176.300 -0.933 0.000 0.968 152 D CA 0.770 53.960 54.000 -1.350 0.000 0.899 152 D CB -1.175 39.490 40.800 -0.226 0.000 0.907 152 D HN 0.357 nan 8.370 nan 0.000 0.514 153 N N 0.325 118.694 118.700 -0.552 0.000 2.459 153 N HA 0.008 4.749 4.740 0.003 0.000 0.181 153 N C 1.893 177.252 175.510 -0.251 0.000 1.046 153 N CA 0.086 52.931 53.050 -0.341 0.000 0.904 153 N CB 0.061 38.446 38.487 -0.170 0.000 0.964 153 N HN 0.162 nan 8.380 nan 0.000 0.444 154 L N -0.376 120.618 121.223 -0.383 0.000 2.095 154 L HA -0.048 4.294 4.340 0.003 0.000 0.204 154 L C 1.755 178.771 176.870 0.243 0.000 1.080 154 L CA 0.992 55.801 54.840 -0.050 0.000 0.759 154 L CB -0.211 41.846 42.059 -0.004 0.000 0.914 154 L HN 0.464 nan 8.230 nan 0.000 0.439 155 W N -3.301 118.080 121.300 0.134 0.000 3.177 155 W HA 0.153 4.814 4.660 0.003 0.000 0.309 155 W C 2.041 178.727 176.519 0.278 0.000 1.224 155 W CA -0.764 56.725 57.345 0.241 0.000 1.718 155 W CB -1.217 27.997 29.460 -0.410 0.000 1.078 155 W HN -0.015 nan 8.180 nan 0.000 0.618 156 Y N 1.524 121.828 120.300 0.008 0.000 2.014 156 Y HA -0.350 4.202 4.550 0.003 0.000 0.270 156 Y C 2.092 177.974 175.900 -0.030 0.000 1.145 156 Y CA 2.341 60.383 58.100 -0.096 0.000 1.106 156 Y CB -1.295 36.916 38.460 -0.415 0.000 0.968 156 Y HN 0.048 nan 8.280 nan 0.000 0.484 157 Y N -1.364 118.880 120.300 -0.092 0.000 2.556 157 Y HA -0.233 4.319 4.550 0.003 0.000 0.290 157 Y C 1.584 177.302 175.900 -0.302 0.000 1.149 157 Y CA 0.791 58.685 58.100 -0.344 0.000 1.329 157 Y CB -0.483 37.767 38.460 -0.350 0.000 0.975 157 Y HN 0.130 nan 8.280 nan 0.000 0.561 158 F N -0.652 119.460 119.950 0.269 0.000 2.765 158 F HA 0.032 4.561 4.527 0.003 0.000 0.302 158 F C 1.490 177.446 175.800 0.258 0.000 1.111 158 F CA -0.265 57.902 58.000 0.278 0.000 1.359 158 F CB -0.663 38.587 39.000 0.416 0.000 1.097 158 F HN -0.194 nan 8.300 nan 0.000 0.577 159 T N -2.225 112.526 114.554 0.328 0.000 2.860 159 T HA 0.420 4.771 4.350 0.003 0.000 0.299 159 T C 1.643 176.464 174.700 0.201 0.000 1.045 159 T CA -0.167 62.030 62.100 0.162 0.000 1.071 159 T CB 1.404 70.123 68.868 -0.248 0.000 0.985 159 T HN 0.136 nan 8.240 nan 0.000 0.537 160 A N 2.554 125.583 122.820 0.348 0.000 1.881 160 A HA -0.278 4.044 4.320 0.003 0.000 0.219 160 A C 2.149 179.834 177.584 0.168 0.000 1.215 160 A CA 2.431 54.631 52.037 0.272 0.000 0.648 160 A CB -1.416 17.762 19.000 0.297 0.000 0.832 160 A HN 1.064 nan 8.150 nan 0.000 0.455 161 D N -0.307 120.184 120.400 0.151 0.000 2.172 161 D HA -0.239 4.403 4.640 0.003 0.000 0.196 161 D C 1.558 177.897 176.300 0.065 0.000 0.999 161 D CA 1.991 56.047 54.000 0.093 0.000 0.856 161 D CB -0.430 40.417 40.800 0.078 0.000 0.934 161 D HN 0.612 nan 8.370 nan 0.000 0.453 162 K N -1.306 119.126 120.400 0.054 0.000 2.361 162 K HA 0.183 4.505 4.320 0.003 0.000 0.194 162 K C 0.069 176.709 176.600 0.067 0.000 1.032 162 K CA -0.069 56.236 56.287 0.030 0.000 1.048 162 K CB 0.849 33.327 32.500 -0.037 0.000 0.842 162 K HN 0.080 nan 8.250 nan 0.000 0.526 163 C N 1.534 120.901 119.300 0.111 0.000 3.482 163 C HA 0.319 4.781 4.460 0.003 0.000 0.208 163 C C -2.272 172.799 174.990 0.135 0.000 1.306 163 C CA -1.638 57.463 59.018 0.139 0.000 1.254 163 C CB 0.227 28.082 27.740 0.191 0.000 1.832 163 C HN 0.174 nan 8.230 nan 0.000 0.554 164 P HA -0.092 nan 4.420 nan 0.000 0.225 164 P C 1.550 178.912 177.300 0.104 0.000 1.148 164 P CA 1.487 64.649 63.100 0.105 0.000 0.779 164 P CB 0.107 31.859 31.700 0.086 0.000 0.780 165 T N -2.488 112.139 114.554 0.121 0.000 3.088 165 T HA 0.069 4.420 4.350 0.003 0.000 0.259 165 T C 1.321 176.090 174.700 0.116 0.000 1.122 165 T CA 0.496 62.672 62.100 0.127 0.000 1.095 165 T CB -0.611 68.352 68.868 0.158 0.000 0.930 165 T HN -0.010 nan 8.240 nan 0.000 0.508 166 L N 0.899 122.174 121.223 0.086 0.000 2.616 166 L HA 0.534 4.876 4.340 0.003 0.000 0.229 166 L C 1.370 178.254 176.870 0.023 0.000 1.110 166 L CA -0.328 54.515 54.840 0.006 0.000 0.884 166 L CB -0.138 41.869 42.059 -0.088 0.000 1.115 166 L HN 0.216 nan 8.230 nan 0.000 0.481 167 A N 0.019 122.885 122.820 0.077 0.000 2.546 167 A HA 0.360 4.682 4.320 0.003 0.000 0.243 167 A C 1.452 179.088 177.584 0.086 0.000 1.063 167 A CA 0.894 52.991 52.037 0.100 0.000 0.757 167 A CB -0.346 18.721 19.000 0.112 0.000 0.991 167 A HN 0.586 nan 8.150 nan 0.000 0.503 168 G N 2.148 111.006 108.800 0.097 0.000 2.336 168 G HA2 -0.246 3.715 3.960 0.003 0.000 0.233 168 G HA3 -0.246 3.715 3.960 0.003 0.000 0.233 168 G C 0.404 175.394 174.900 0.151 0.000 1.053 168 G CA 0.680 45.857 45.100 0.128 0.000 0.625 168 G HN 0.869 nan 8.290 nan 0.000 0.511 169 K N 2.215 122.640 120.400 0.042 0.000 2.144 169 K HA 0.507 4.829 4.320 0.003 0.000 0.270 169 K C -2.472 174.002 176.600 -0.209 0.000 1.005 169 K CA -1.772 54.479 56.287 -0.060 0.000 0.932 169 K CB 1.417 33.861 32.500 -0.093 0.000 1.021 169 K HN 0.083 nan 8.250 nan 0.000 0.462 170 P HA 0.051 nan 4.420 nan 0.000 0.271 170 P C -1.367 175.718 177.300 -0.358 0.000 1.226 170 P CA -0.112 62.709 63.100 -0.464 0.000 0.765 170 P CB 0.450 31.735 31.700 -0.692 0.000 0.835 171 K N 3.391 123.554 120.400 -0.395 0.000 2.367 171 K HA 0.463 4.785 4.320 0.003 0.000 0.263 171 K C -0.703 175.704 176.600 -0.321 0.000 1.000 171 K CA -0.735 55.279 56.287 -0.454 0.000 0.891 171 K CB 0.886 33.019 32.500 -0.612 0.000 1.117 171 K HN 0.225 nan 8.250 nan 0.000 0.443 172 L N 3.559 124.508 121.223 -0.457 0.000 2.309 172 L HA 0.530 4.872 4.340 0.003 0.000 0.282 172 L C -0.818 175.619 176.870 -0.721 0.000 1.036 172 L CA -0.406 54.179 54.840 -0.425 0.000 0.806 172 L CB 0.243 42.065 42.059 -0.396 0.000 1.220 172 L HN 0.446 nan 8.230 nan 0.000 0.429 173 F N 3.050 122.786 119.950 -0.357 0.000 2.553 173 F HA 0.509 5.037 4.527 0.003 0.000 0.335 173 F C -0.467 175.160 175.800 -0.288 0.000 1.148 173 F CA -0.650 57.248 58.000 -0.169 0.000 0.963 173 F CB 0.848 39.916 39.000 0.114 0.000 1.217 173 F HN 0.136 nan 8.300 nan 0.000 0.441 174 F N 3.975 124.057 119.950 0.219 0.000 2.421 174 F HA 0.693 5.221 4.527 0.003 0.000 0.337 174 F C -0.238 175.652 175.800 0.150 0.000 1.105 174 F CA -0.892 57.235 58.000 0.212 0.000 1.049 174 F CB 1.323 40.438 39.000 0.191 0.000 1.139 174 F HN 0.153 nan 8.300 nan 0.000 0.479 175 I N 2.235 122.917 120.570 0.186 0.000 2.478 175 I HA 0.234 4.406 4.170 0.003 0.000 0.287 175 I C -0.850 175.135 176.117 -0.220 0.000 1.042 175 I CA -0.433 60.772 61.300 -0.158 0.000 1.067 175 I CB 2.141 39.709 38.000 -0.719 0.000 1.233 175 I HN 0.542 nan 8.210 nan 0.000 0.431 176 Q N 5.891 125.679 119.800 -0.021 0.000 2.348 176 Q HA 0.832 5.173 4.340 0.003 0.000 0.265 176 Q C -1.187 174.817 176.000 0.007 0.000 0.998 176 Q CA -0.558 55.262 55.803 0.028 0.000 0.831 176 Q CB 1.678 30.562 28.738 0.245 0.000 1.251 176 Q HN 0.738 nan 8.270 nan 0.000 0.456 177 A N 4.123 126.943 122.820 -0.001 0.000 3.030 177 A HA 0.364 4.686 4.320 0.003 0.000 0.335 177 A C -0.702 176.967 177.584 0.140 0.000 1.089 177 A CA -0.627 51.467 52.037 0.094 0.000 0.807 177 A CB -0.034 19.042 19.000 0.127 0.000 1.099 177 A HN 0.851 nan 8.150 nan 0.000 0.474 178 C N 2.589 121.972 119.300 0.140 0.000 2.648 178 C HA 0.552 5.014 4.460 0.003 0.000 0.415 178 C C -0.037 175.018 174.990 0.108 0.000 1.366 178 C CA 0.201 59.292 59.018 0.122 0.000 1.756 178 C CB -0.882 26.979 27.740 0.202 0.000 2.549 178 C HN 0.770 nan 8.230 nan 0.000 0.597 179 Q N 1.681 121.522 119.800 0.069 0.000 2.872 179 Q HA 0.380 4.722 4.340 0.003 0.000 0.221 179 Q C -0.724 175.291 176.000 0.026 0.000 0.998 179 Q CA -0.206 55.627 55.803 0.051 0.000 1.078 179 Q CB 1.062 29.829 28.738 0.049 0.000 1.890 179 Q HN 0.957 nan 8.270 nan 0.000 0.512 180 G N 1.714 110.527 108.800 0.022 0.000 3.025 180 G HA2 0.443 4.405 3.960 0.003 0.000 0.305 180 G HA3 0.443 4.405 3.960 0.003 0.000 0.305 180 G C -1.454 173.469 174.900 0.038 0.000 1.568 180 G CA -0.248 44.863 45.100 0.019 0.000 0.916 180 G HN 0.271 nan 8.290 nan 0.000 0.502 181 D N 1.567 121.983 120.400 0.026 0.000 2.686 181 D HA 0.425 5.067 4.640 0.003 0.000 0.249 181 D C -0.404 175.908 176.300 0.021 0.000 1.260 181 D CA -0.498 53.521 54.000 0.033 0.000 0.910 181 D CB 1.725 42.540 40.800 0.024 0.000 1.323 181 D HN 0.186 nan 8.370 nan 0.000 0.561 182 R N 3.262 123.782 120.500 0.034 0.000 2.265 182 R HA 0.381 4.723 4.340 0.003 0.000 0.328 182 R C 0.497 176.814 176.300 0.029 0.000 0.969 182 R CA -0.674 55.440 56.100 0.023 0.000 0.832 182 R CB 1.184 31.497 30.300 0.021 0.000 1.139 182 R HN 0.304 nan 8.270 nan 0.000 0.457 183 L N 1.621 122.854 121.223 0.016 0.000 2.348 183 L HA 0.127 4.468 4.340 0.003 0.000 0.200 183 L C -0.038 176.843 176.870 0.018 0.000 1.154 183 L CA 0.666 55.515 54.840 0.015 0.000 0.856 183 L CB -0.326 41.736 42.059 0.005 0.000 1.297 183 L HN 0.744 nan 8.230 nan 0.000 0.550 184 D N -1.840 118.568 120.400 0.013 0.000 10.739 184 D HA 0.197 4.839 4.640 0.003 0.000 0.334 184 D C 0.387 176.697 176.300 0.017 0.000 3.121 184 D CA 1.122 55.130 54.000 0.013 0.000 2.717 184 D CB -0.758 40.049 40.800 0.013 0.000 1.202 184 D HN 0.949 nan 8.370 nan 0.000 0.937 185 G N -0.041 108.767 108.800 0.013 0.000 2.905 185 G HA2 0.028 3.990 3.960 0.003 0.000 0.196 185 G HA3 0.028 3.990 3.960 0.003 0.000 0.196 185 G C 0.896 175.802 174.900 0.010 0.000 1.044 185 G CA 0.445 45.553 45.100 0.013 0.000 0.778 185 G HN 1.157 nan 8.290 nan 0.000 0.474 186 G N 0.091 108.896 108.800 0.009 0.000 2.828 186 G HA2 0.461 4.423 3.960 0.003 0.000 0.201 186 G HA3 0.461 4.423 3.960 0.003 0.000 0.201 186 G C 0.972 175.875 174.900 0.005 0.000 1.102 186 G CA 0.784 45.887 45.100 0.007 0.000 0.815 186 G HN 1.248 nan 8.290 nan 0.000 0.590 187 I N 0.937 121.510 120.570 0.004 0.000 5.780 187 I HA -0.221 3.950 4.170 0.003 0.000 0.126 187 I C -0.318 175.800 176.117 0.002 0.000 1.817 187 I CA 0.412 61.714 61.300 0.003 0.000 2.038 187 I CB -2.313 35.688 38.000 0.002 0.000 3.390 187 I HN 0.271 nan 8.210 nan 0.000 0.169 188 T N -0.495 114.060 114.554 0.002 0.000 2.711 188 T HA 0.647 4.999 4.350 0.003 0.000 0.302 188 T C 0.108 174.809 174.700 0.002 0.000 1.373 188 T CA -0.556 61.545 62.100 0.001 0.000 1.000 188 T CB 2.233 71.102 68.868 0.002 0.000 1.483 188 T HN 0.198 nan 8.240 nan 0.000 0.499 189 L N 0.084 121.307 121.223 0.001 0.000 3.608 189 L HA -0.180 4.162 4.340 0.003 0.000 0.422 189 L C 0.317 177.187 176.870 -0.000 0.000 1.260 189 L CA 0.420 55.260 54.840 0.001 0.000 0.889 189 L CB -2.622 39.439 42.059 0.002 0.000 1.821 189 L HN 0.943 nan 8.230 nan 0.000 0.884 190 S N -1.427 114.272 115.700 -0.001 0.000 2.843 190 S HA 0.821 5.292 4.470 0.003 0.000 0.301 190 S C 0.412 175.010 174.600 -0.004 0.000 1.206 190 S CA -0.479 57.719 58.200 -0.003 0.000 0.875 190 S CB 2.214 65.413 63.200 -0.002 0.000 1.248 190 S HN 0.324 nan 8.310 nan 0.000 0.555 191 R N -0.627 119.869 120.500 -0.006 0.000 2.437 191 R HA 0.284 4.626 4.340 0.003 0.000 0.184 191 R C -0.201 176.095 176.300 -0.007 0.000 0.850 191 R CA 0.275 56.371 56.100 -0.007 0.000 1.073 191 R CB -1.019 29.276 30.300 -0.008 0.000 1.336 191 R HN 0.558 nan 8.270 nan 0.000 0.640 192 T N 2.676 117.225 114.554 -0.008 0.000 2.946 192 T HA -0.018 4.333 4.350 0.003 0.000 0.311 192 T C 0.855 175.550 174.700 -0.008 0.000 1.063 192 T CA 0.616 62.711 62.100 -0.009 0.000 1.139 192 T CB 1.038 69.900 68.868 -0.010 0.000 0.994 192 T HN 0.436 nan 8.240 nan 0.000 0.547 193 E N 1.070 121.265 120.200 -0.008 0.000 2.905 193 E HA 0.066 4.418 4.350 0.003 0.000 0.197 193 E C 0.579 177.174 176.600 -0.008 0.000 1.016 193 E CA -0.063 56.332 56.400 -0.007 0.000 1.307 193 E CB 0.174 29.870 29.700 -0.006 0.000 1.255 193 E HN 0.453 nan 8.360 nan 0.000 0.527 194 T N 1.403 115.951 114.554 -0.009 0.000 2.882 194 T HA 0.245 4.597 4.350 0.003 0.000 0.287 194 T C -0.649 174.043 174.700 -0.012 0.000 0.992 194 T CA -0.249 61.845 62.100 -0.010 0.000 1.076 194 T CB 1.411 70.273 68.868 -0.010 0.000 0.961 194 T HN 0.124 nan 8.240 nan 0.000 0.490 195 D N 1.123 121.515 120.400 -0.013 0.000 2.380 195 D HA 0.524 5.166 4.640 0.003 0.000 0.254 195 D C 0.331 176.620 176.300 -0.018 0.000 1.288 195 D CA 0.872 54.863 54.000 -0.015 0.000 1.008 195 D CB 0.384 41.174 40.800 -0.015 0.000 1.099 195 D HN 0.859 nan 8.370 nan 0.000 0.537 196 G N -0.469 108.318 108.800 -0.022 0.000 2.551 196 G HA2 0.101 4.063 3.960 0.003 0.000 0.604 196 G HA3 0.101 4.063 3.960 0.003 0.000 0.604 196 G C -0.409 174.473 174.900 -0.029 0.000 1.116 196 G CA -0.019 45.066 45.100 -0.025 0.000 1.285 196 G HN 0.416 nan 8.290 nan 0.000 0.586 197 S N 2.211 117.891 115.700 -0.033 0.000 2.422 197 S HA 0.590 5.062 4.470 0.003 0.000 0.226 197 S C -0.624 173.948 174.600 -0.047 0.000 1.242 197 S CA -0.324 57.853 58.200 -0.038 0.000 1.231 197 S CB 0.182 63.361 63.200 -0.035 0.000 1.067 197 S HN 0.558 nan 8.310 nan 0.000 0.462 198 P HA 0.258 nan 4.420 nan 0.000 0.306 198 P C 0.285 177.545 177.300 -0.067 0.000 1.301 198 P CA 0.286 63.352 63.100 -0.057 0.000 0.744 198 P CB 0.029 31.697 31.700 -0.053 0.000 1.400 199 S N -4.284 111.371 115.700 -0.074 0.000 3.521 199 S HA -0.201 4.271 4.470 0.003 0.000 0.362 199 S C 0.874 175.418 174.600 -0.094 0.000 1.044 199 S CA 1.304 59.453 58.200 -0.084 0.000 1.091 199 S CB -3.214 59.938 63.200 -0.080 0.000 0.908 199 S HN 0.550 nan 8.310 nan 0.000 0.473 200 T N 0.089 114.584 114.554 -0.098 0.000 3.072 200 T HA 0.224 4.576 4.350 0.003 0.000 0.266 200 T C 0.766 175.385 174.700 -0.135 0.000 1.127 200 T CA 1.043 63.080 62.100 -0.105 0.000 1.107 200 T CB -0.112 68.698 68.868 -0.097 0.000 0.910 200 T HN 0.700 nan 8.240 nan 0.000 0.513 201 S N -0.731 114.877 115.700 -0.154 0.000 2.671 201 S HA 0.598 5.069 4.470 0.003 0.000 0.277 201 S C -1.062 173.441 174.600 -0.162 0.000 1.165 201 S CA -1.215 56.862 58.200 -0.205 0.000 0.822 201 S CB 1.079 64.090 63.200 -0.316 0.000 1.150 201 S HN 0.444 nan 8.310 nan 0.000 0.479 202 Y N -0.494 119.710 120.300 -0.160 0.000 2.356 202 Y HA 0.774 5.326 4.550 0.003 0.000 0.341 202 Y C 0.508 176.409 175.900 0.001 0.000 1.343 202 Y CA -0.977 57.092 58.100 -0.051 0.000 1.570 202 Y CB -0.162 38.330 38.460 0.054 0.000 1.558 202 Y HN 0.603 nan 8.280 nan 0.000 0.557 203 R N 1.214 121.890 120.500 0.292 0.000 2.233 203 R HA 0.545 4.887 4.340 0.003 0.000 0.334 203 R C -1.020 175.462 176.300 0.303 0.000 1.037 203 R CA -0.581 55.625 56.100 0.177 0.000 0.920 203 R CB -1.191 29.194 30.300 0.142 0.000 1.137 203 R HN 0.745 nan 8.270 nan 0.000 0.492 204 I N 4.307 124.883 120.570 0.009 0.000 2.471 204 I HA 0.204 4.376 4.170 0.003 0.000 0.286 204 I C -1.564 174.422 176.117 -0.219 0.000 1.079 204 I CA -1.724 59.512 61.300 -0.106 0.000 1.398 204 I CB 1.581 39.468 38.000 -0.189 0.000 1.403 204 I HN 0.480 nan 8.210 nan 0.000 0.530 205 P HA 0.056 nan 4.420 nan 0.000 0.269 205 P C -0.270 176.867 177.300 -0.272 0.000 1.252 205 P CA -0.142 62.648 63.100 -0.517 0.000 0.780 205 P CB 0.556 31.534 31.700 -1.204 0.000 0.829 206 V N 5.977 125.823 119.914 -0.113 0.000 2.302 206 V HA 0.084 4.206 4.120 0.003 0.000 0.244 206 V C 0.438 176.573 176.094 0.069 0.000 1.160 206 V CA 0.543 62.826 62.300 -0.029 0.000 1.127 206 V CB -1.628 30.181 31.823 -0.022 0.000 1.253 206 V HN 0.659 nan 8.190 nan 0.000 0.496 207 H N 2.802 121.846 119.070 -0.043 0.000 3.129 207 H HA 0.459 5.016 4.556 0.003 0.000 0.342 207 H C -0.249 175.194 175.328 0.190 0.000 1.092 207 H CA -0.299 55.786 56.048 0.061 0.000 1.310 207 H CB 2.056 31.818 29.762 0.001 0.000 1.932 207 H HN 0.522 nan 8.280 nan 0.000 0.507 208 A N 3.108 125.928 122.820 0.000 0.000 2.511 208 A HA 0.224 4.545 4.320 0.003 0.000 0.242 208 A C 0.421 178.160 177.584 0.258 0.000 1.069 208 A CA 0.975 53.070 52.037 0.097 0.000 0.763 208 A CB -0.059 18.940 19.000 -0.001 0.000 1.001 208 A HN 0.898 nan 8.150 nan 0.000 0.498 209 D N -0.689 119.841 120.400 0.217 0.000 3.103 209 D HA -0.147 4.495 4.640 0.003 0.000 0.211 209 D C -0.562 175.742 176.300 0.007 0.000 1.100 209 D CA 1.152 55.235 54.000 0.139 0.000 0.961 209 D CB -1.816 39.047 40.800 0.105 0.000 1.093 209 D HN 0.473 nan 8.370 nan 0.000 0.427 210 F N 0.226 120.226 119.950 0.084 0.000 2.399 210 F HA 0.610 5.139 4.527 0.003 0.000 0.328 210 F C 0.583 176.390 175.800 0.011 0.000 1.084 210 F CA -0.792 57.239 58.000 0.052 0.000 1.053 210 F CB 1.292 40.260 39.000 -0.053 0.000 1.209 210 F HN -0.082 nan 8.300 nan 0.000 0.502 211 L N 4.226 125.564 121.223 0.192 0.000 2.505 211 L HA 0.626 4.968 4.340 0.003 0.000 0.266 211 L C -1.757 175.164 176.870 0.086 0.000 0.954 211 L CA -0.262 54.634 54.840 0.093 0.000 0.852 211 L CB 1.490 43.562 42.059 0.023 0.000 1.282 211 L HN 0.469 nan 8.230 nan 0.000 0.403 212 I N 4.858 125.467 120.570 0.064 0.000 2.389 212 I HA 0.723 4.895 4.170 0.003 0.000 0.288 212 I C -0.126 176.084 176.117 0.156 0.000 0.999 212 I CA -0.751 60.599 61.300 0.084 0.000 1.129 212 I CB 1.941 39.940 38.000 -0.002 0.000 1.288 212 I HN 0.810 nan 8.210 nan 0.000 0.444 213 A N 7.182 130.111 122.820 0.182 0.000 2.293 213 A HA 0.637 4.959 4.320 0.003 0.000 0.312 213 A C -1.226 176.570 177.584 0.353 0.000 1.309 213 A CA -0.286 51.962 52.037 0.351 0.000 0.839 213 A CB 0.324 19.705 19.000 0.634 0.000 1.155 213 A HN 0.667 nan 8.150 nan 0.000 0.501 214 F N 2.551 122.543 119.950 0.070 0.000 2.477 214 F HA 0.433 4.962 4.527 0.003 0.000 0.335 214 F C 1.070 176.731 175.800 -0.232 0.000 1.130 214 F CA -0.171 57.812 58.000 -0.029 0.000 0.948 214 F CB 2.170 41.171 39.000 0.001 0.000 1.154 214 F HN 0.579 nan 8.300 nan 0.000 0.439 215 S N 2.105 117.703 115.700 -0.170 0.000 2.291 215 S HA 0.004 4.476 4.470 0.003 0.000 0.185 215 S C 1.529 176.121 174.600 -0.013 0.000 0.996 215 S CA 1.752 59.724 58.200 -0.382 0.000 0.997 215 S CB -0.151 62.528 63.200 -0.869 0.000 0.899 215 S HN 1.185 nan 8.310 nan 0.000 0.493 216 T N -1.537 113.043 114.554 0.042 0.000 8.466 216 T HA -0.194 4.158 4.350 0.003 0.000 0.319 216 T C 0.122 174.798 174.700 -0.039 0.000 2.022 216 T CA 1.001 63.137 62.100 0.060 0.000 3.147 216 T CB -2.563 66.368 68.868 0.104 0.000 2.153 216 T HN 0.438 nan 8.240 nan 0.000 1.109 217 V N 4.290 124.142 119.914 -0.103 0.000 2.425 217 V HA 0.315 4.437 4.120 0.003 0.000 0.276 217 V C -0.711 175.200 176.094 -0.305 0.000 1.017 217 V CA -0.352 61.860 62.300 -0.147 0.000 1.062 217 V CB 0.560 32.324 31.823 -0.098 0.000 0.997 217 V HN 0.472 nan 8.190 nan 0.000 0.476 218 P HA 0.179 nan 4.420 nan 0.000 0.244 218 P C 0.542 177.212 177.300 -1.049 0.000 1.632 218 P CA 0.115 62.910 63.100 -0.509 0.000 0.944 218 P CB 0.313 31.933 31.700 -0.132 0.000 1.569 219 G N 0.047 107.986 108.800 -1.435 0.000 2.372 219 G HA2 0.480 4.442 3.960 0.003 0.000 0.283 219 G HA3 0.480 4.442 3.960 0.003 0.000 0.283 219 G C -1.323 172.112 174.900 -2.442 0.000 1.177 219 G CA -0.126 43.544 45.100 -2.384 0.000 0.842 219 G HN 0.053 nan 8.290 nan 0.000 0.503 220 Y N -0.318 119.331 120.300 -1.085 0.000 2.609 220 Y HA 0.574 5.126 4.550 0.003 0.000 0.342 220 Y C -0.306 175.574 175.900 -0.033 0.000 1.058 220 Y CA -1.092 56.764 58.100 -0.407 0.000 1.055 220 Y CB 1.708 40.099 38.460 -0.116 0.000 1.292 220 Y HN 0.469 nan 8.280 nan 0.000 0.476 221 F N 1.005 121.255 119.950 0.499 0.000 2.375 221 F HA 0.570 5.098 4.527 0.003 0.000 0.333 221 F C 0.488 176.472 175.800 0.308 0.000 1.104 221 F CA -0.383 57.858 58.000 0.402 0.000 1.149 221 F CB 1.417 40.605 39.000 0.314 0.000 1.190 221 F HN 0.378 nan 8.300 nan 0.000 0.533 222 S N 2.513 118.482 115.700 0.448 0.000 2.569 222 S HA 0.289 4.761 4.470 0.003 0.000 0.280 222 S C -0.372 174.453 174.600 0.375 0.000 1.111 222 S CA -0.884 57.515 58.200 0.332 0.000 0.887 222 S CB 1.469 64.800 63.200 0.219 0.000 1.095 222 S HN 0.953 nan 8.310 nan 0.000 0.476 223 W N 2.589 123.953 121.300 0.107 0.000 2.728 223 W HA 0.319 4.981 4.660 0.003 0.000 0.270 223 W C 1.384 177.940 176.519 0.061 0.000 1.150 223 W CA -0.164 57.229 57.345 0.081 0.000 1.518 223 W CB 0.327 29.823 29.460 0.061 0.000 1.069 223 W HN 0.779 nan 8.180 nan 0.000 0.590 224 R N -0.308 120.116 120.500 -0.128 0.000 2.546 224 R HA 0.043 4.385 4.340 0.003 0.000 0.110 224 R C 2.028 178.289 176.300 -0.065 0.000 1.422 224 R CA 0.387 56.352 56.100 -0.225 0.000 1.204 224 R CB -0.481 29.653 30.300 -0.277 0.000 1.036 224 R HN -0.064 nan 8.270 nan 0.000 0.417 225 N N 1.030 119.707 118.700 -0.038 0.000 2.171 225 N HA -0.093 4.649 4.740 0.003 0.000 0.184 225 N C 0.419 175.946 175.510 0.028 0.000 1.021 225 N CA 1.248 54.297 53.050 -0.002 0.000 0.854 225 N CB -0.773 37.713 38.487 -0.002 0.000 0.994 225 N HN 0.330 nan 8.380 nan 0.000 0.426 226 T N -0.409 114.176 114.554 0.051 0.000 2.926 226 T HA 0.232 4.583 4.350 0.003 0.000 0.307 226 T C 0.686 175.443 174.700 0.094 0.000 1.059 226 T CA -0.478 61.664 62.100 0.070 0.000 1.122 226 T CB 1.326 70.253 68.868 0.099 0.000 0.972 226 T HN 0.374 nan 8.240 nan 0.000 0.545 227 T N -0.328 114.250 114.554 0.040 0.000 2.884 227 T HA 0.689 5.041 4.350 0.003 0.000 0.277 227 T C -0.518 174.226 174.700 0.074 0.000 0.976 227 T CA -1.112 61.010 62.100 0.036 0.000 0.956 227 T CB 0.698 69.473 68.868 -0.155 0.000 1.113 227 T HN 1.181 nan 8.240 nan 0.000 0.554 228 R N -0.037 120.541 120.500 0.129 0.000 4.887 228 R HA 0.471 4.813 4.340 0.003 0.000 0.269 228 R C -0.345 176.121 176.300 0.277 0.000 0.993 228 R CA -0.472 55.724 56.100 0.160 0.000 1.421 228 R CB -0.292 30.092 30.300 0.141 0.000 1.236 228 R HN 1.758 nan 8.270 nan 0.000 0.603 229 G N 2.169 111.133 108.800 0.273 0.000 3.445 229 G HA2 -0.148 3.814 3.960 0.003 0.000 0.680 229 G HA3 -0.148 3.814 3.960 0.003 0.000 0.680 229 G C -0.295 174.926 174.900 0.535 0.000 0.972 229 G CA -0.231 45.083 45.100 0.356 0.000 0.798 229 G HN 1.331 nan 8.290 nan 0.000 0.461 230 S N 2.659 118.609 115.700 0.417 0.000 2.586 230 S HA 0.576 5.048 4.470 0.003 0.000 0.274 230 S C 1.410 176.250 174.600 0.400 0.000 1.281 230 S CA 0.106 58.468 58.200 0.270 0.000 1.035 230 S CB 1.142 64.449 63.200 0.179 0.000 0.962 230 S HN 0.815 nan 8.310 nan 0.000 0.512 231 W N 1.690 123.002 121.300 0.020 0.000 2.290 231 W HA -0.215 4.447 4.660 0.003 0.000 0.323 231 W C 1.957 178.605 176.519 0.214 0.000 1.260 231 W CA 0.821 58.196 57.345 0.050 0.000 1.266 231 W CB -1.808 27.587 29.460 -0.109 0.000 1.149 231 W HN 0.888 nan 8.180 nan 0.000 0.482 232 F N 0.652 120.762 119.950 0.267 0.000 2.043 232 F HA -0.315 4.214 4.527 0.003 0.000 0.297 232 F C 2.375 178.268 175.800 0.154 0.000 1.118 232 F CA 2.303 60.411 58.000 0.180 0.000 1.202 232 F CB -0.842 38.225 39.000 0.112 0.000 0.965 232 F HN -0.274 nan 8.300 nan 0.000 0.482 233 M N -0.226 119.326 119.600 -0.079 0.000 2.132 233 M HA -0.207 4.275 4.480 0.003 0.000 0.263 233 M C 2.316 178.554 176.300 -0.103 0.000 1.065 233 M CA 1.631 56.789 55.300 -0.235 0.000 1.122 233 M CB -1.327 31.245 32.600 -0.048 0.000 1.365 233 M HN 0.399 nan 8.290 nan 0.000 0.411 234 Q N 0.157 120.013 119.800 0.093 0.000 2.084 234 Q HA -0.138 4.204 4.340 0.003 0.000 0.202 234 Q C 2.016 178.047 176.000 0.052 0.000 0.978 234 Q CA 1.835 57.692 55.803 0.090 0.000 0.844 234 Q CB 0.005 28.862 28.738 0.198 0.000 0.898 234 Q HN 0.480 nan 8.270 nan 0.000 0.426 235 A N 0.906 123.788 122.820 0.103 0.000 1.883 235 A HA -0.203 4.118 4.320 0.003 0.000 0.217 235 A C 1.992 179.557 177.584 -0.032 0.000 1.186 235 A CA 1.442 53.524 52.037 0.076 0.000 0.624 235 A CB -0.870 18.221 19.000 0.153 0.000 0.822 235 A HN 0.486 nan 8.150 nan 0.000 0.444 236 L N 0.024 121.128 121.223 -0.198 0.000 1.989 236 L HA -0.199 4.143 4.340 0.003 0.000 0.211 236 L C 2.532 179.290 176.870 -0.187 0.000 1.071 236 L CA 2.339 57.001 54.840 -0.297 0.000 0.749 236 L CB -1.070 40.606 42.059 -0.639 0.000 0.890 236 L HN 0.497 nan 8.230 nan 0.000 0.431 237 C N -0.261 118.937 119.300 -0.169 0.000 2.432 237 C HA -0.137 4.325 4.460 0.003 0.000 0.277 237 C C 2.523 177.475 174.990 -0.063 0.000 1.249 237 C CA 0.894 59.840 59.018 -0.121 0.000 1.725 237 C CB -1.033 26.641 27.740 -0.110 0.000 2.028 237 C HN 0.603 nan 8.230 nan 0.000 0.477 238 E N 0.686 120.863 120.200 -0.039 0.000 2.070 238 E HA -0.224 4.127 4.350 0.003 0.000 0.197 238 E C 2.178 178.787 176.600 0.016 0.000 1.004 238 E CA 1.303 57.696 56.400 -0.011 0.000 0.805 238 E CB -0.167 29.533 29.700 0.001 0.000 0.744 238 E HN 0.573 nan 8.360 nan 0.000 0.451 239 E N 0.600 120.821 120.200 0.035 0.000 2.051 239 E HA -0.138 4.214 4.350 0.003 0.000 0.192 239 E C 2.259 178.904 176.600 0.075 0.000 0.991 239 E CA 0.723 57.173 56.400 0.083 0.000 0.799 239 E CB -0.300 29.473 29.700 0.122 0.000 0.748 239 E HN 0.308 nan 8.360 nan 0.000 0.449 240 L N 0.404 121.650 121.223 0.037 0.000 2.191 240 L HA -0.169 4.173 4.340 0.003 0.000 0.212 240 L C 2.736 179.620 176.870 0.024 0.000 1.103 240 L CA 1.045 55.914 54.840 0.047 0.000 0.769 240 L CB -0.175 41.873 42.059 -0.019 0.000 0.908 240 L HN 0.070 nan 8.230 nan 0.000 0.438 241 R N -0.705 119.797 120.500 0.003 0.000 2.048 241 R HA -0.118 4.224 4.340 0.003 0.000 0.221 241 R C 1.689 177.996 176.300 0.012 0.000 1.174 241 R CA 1.314 57.409 56.100 -0.008 0.000 0.971 241 R CB -0.397 29.888 30.300 -0.025 0.000 0.863 241 R HN 0.257 nan 8.270 nan 0.000 0.439 242 Y N -0.281 120.031 120.300 0.019 0.000 2.881 242 Y HA 0.638 5.190 4.550 0.003 0.000 0.369 242 Y C 0.575 176.506 175.900 0.052 0.000 1.066 242 Y CA 0.145 58.260 58.100 0.026 0.000 1.616 242 Y CB -0.181 38.289 38.460 0.016 0.000 1.436 242 Y HN 0.559 nan 8.280 nan 0.000 0.505 243 A N -1.802 121.059 122.820 0.068 0.000 2.400 243 A HA 0.222 4.544 4.320 0.003 0.000 0.216 243 A C 1.905 179.561 177.584 0.120 0.000 2.857 243 A CA 0.480 52.575 52.037 0.096 0.000 1.527 243 A CB -1.140 17.935 19.000 0.126 0.000 0.336 243 A HN 1.460 nan 8.150 nan 0.000 0.532 244 G N 0.286 109.161 108.800 0.125 0.000 2.653 244 G HA2 0.139 4.101 3.960 0.003 0.000 0.212 244 G HA3 0.139 4.101 3.960 0.003 0.000 0.212 244 G C 0.905 175.954 174.900 0.248 0.000 1.138 244 G CA 2.036 47.259 45.100 0.204 0.000 0.782 244 G HN 0.632 nan 8.290 nan 0.000 0.535 245 T N -1.364 113.283 114.554 0.154 0.000 2.975 245 T HA 0.212 4.564 4.350 0.003 0.000 0.261 245 T C 1.190 175.943 174.700 0.088 0.000 0.984 245 T CA 0.008 62.186 62.100 0.130 0.000 0.911 245 T CB 0.629 69.543 68.868 0.078 0.000 1.127 245 T HN 0.152 nan 8.240 nan 0.000 0.514 246 E N 0.846 121.096 120.200 0.084 0.000 2.630 246 E HA 0.343 4.695 4.350 0.003 0.000 0.218 246 E C 0.077 176.719 176.600 0.070 0.000 0.977 246 E CA -0.035 56.401 56.400 0.060 0.000 1.038 246 E CB 0.601 30.333 29.700 0.052 0.000 1.051 246 E HN 0.240 nan 8.360 nan 0.000 0.487 247 R N 1.068 121.620 120.500 0.087 0.000 2.725 247 R HA 0.197 4.539 4.340 0.003 0.000 0.277 247 R C -1.008 175.332 176.300 0.067 0.000 0.987 247 R CA -0.840 55.306 56.100 0.078 0.000 0.901 247 R CB 1.456 31.807 30.300 0.086 0.000 1.207 247 R HN 0.102 nan 8.270 nan 0.000 0.463 248 D N 2.227 122.660 120.400 0.055 0.000 2.382 248 D HA -0.067 4.575 4.640 0.003 0.000 0.240 248 D C 1.081 177.387 176.300 0.009 0.000 1.146 248 D CA -0.311 53.717 54.000 0.046 0.000 0.897 248 D CB 0.972 41.815 40.800 0.072 0.000 1.197 248 D HN 0.399 nan 8.370 nan 0.000 0.432 249 I N 1.537 122.096 120.570 -0.018 0.000 2.248 249 I HA -0.262 3.910 4.170 0.003 0.000 0.248 249 I C 1.925 178.067 176.117 0.041 0.000 1.107 249 I CA 1.329 62.631 61.300 0.003 0.000 1.373 249 I CB -0.173 37.800 38.000 -0.046 0.000 1.055 249 I HN 0.520 nan 8.210 nan 0.000 0.418 250 L N -0.994 120.239 121.223 0.017 0.000 2.095 250 L HA -0.147 4.195 4.340 0.003 0.000 0.204 250 L C 2.371 179.204 176.870 -0.061 0.000 1.080 250 L CA 1.525 56.371 54.840 0.009 0.000 0.759 250 L CB -0.924 41.141 42.059 0.010 0.000 0.914 250 L HN 0.174 nan 8.230 nan 0.000 0.439 251 T N 0.321 114.799 114.554 -0.127 0.000 2.746 251 T HA -0.186 4.166 4.350 0.003 0.000 0.267 251 T C 1.881 176.307 174.700 -0.457 0.000 1.039 251 T CA 1.122 63.024 62.100 -0.331 0.000 1.142 251 T CB -0.178 68.500 68.868 -0.318 0.000 0.866 251 T HN 0.045 nan 8.240 nan 0.000 0.444 252 L N 0.815 121.921 121.223 -0.196 0.000 1.971 252 L HA -0.067 4.275 4.340 0.003 0.000 0.215 252 L C 2.245 179.129 176.870 0.024 0.000 1.072 252 L CA 1.704 56.515 54.840 -0.049 0.000 0.758 252 L CB -0.586 41.512 42.059 0.064 0.000 0.889 252 L HN 0.267 nan 8.230 nan 0.000 0.433 253 L N -1.821 119.442 121.223 0.065 0.000 2.201 253 L HA -0.182 4.160 4.340 0.003 0.000 0.212 253 L C 2.277 179.222 176.870 0.125 0.000 1.105 253 L CA 1.152 56.083 54.840 0.151 0.000 0.775 253 L CB -0.889 41.301 42.059 0.218 0.000 0.913 253 L HN 0.297 nan 8.230 nan 0.000 0.440 254 T N -0.006 114.554 114.554 0.010 0.000 2.652 254 T HA -0.206 4.146 4.350 0.003 0.000 0.267 254 T C 1.661 176.471 174.700 0.183 0.000 1.039 254 T CA 1.620 63.736 62.100 0.026 0.000 1.153 254 T CB -0.459 68.344 68.868 -0.107 0.000 0.863 254 T HN 0.240 nan 8.240 nan 0.000 0.428 255 F N 0.782 120.788 119.950 0.094 0.000 2.250 255 F HA -0.129 4.399 4.527 0.002 0.000 0.301 255 F C 2.539 178.399 175.800 0.100 0.000 1.077 255 F CA -0.075 57.976 58.000 0.084 0.000 1.348 255 F CB -0.530 38.513 39.000 0.071 0.000 1.040 255 F HN 0.001 nan 8.300 nan 0.000 0.509 256 V N -0.469 119.620 119.914 0.291 0.000 2.261 256 V HA -0.340 3.782 4.120 0.003 0.000 0.246 256 V C 2.441 178.696 176.094 0.269 0.000 1.047 256 V CA 1.706 64.157 62.300 0.252 0.000 1.015 256 V CB -0.765 31.202 31.823 0.241 0.000 0.642 256 V HN 0.503 nan 8.190 nan 0.000 0.446 257 C N -0.574 118.877 119.300 0.251 0.000 2.376 257 C HA -0.295 4.167 4.460 0.003 0.000 0.275 257 C C 2.817 177.911 174.990 0.174 0.000 1.200 257 C CA 1.761 60.900 59.018 0.201 0.000 1.756 257 C CB -1.200 26.633 27.740 0.155 0.000 2.050 257 C HN 0.694 nan 8.230 nan 0.000 0.460 258 Q N 1.377 121.288 119.800 0.184 0.000 2.062 258 Q HA -0.261 4.081 4.340 0.003 0.000 0.209 258 Q C 2.458 178.527 176.000 0.115 0.000 0.996 258 Q CA 3.132 59.022 55.803 0.144 0.000 0.859 258 Q CB -0.214 28.618 28.738 0.157 0.000 0.920 258 Q HN 0.693 nan 8.270 nan 0.000 0.415 259 K N -0.324 120.156 120.400 0.133 0.000 2.063 259 K HA -0.111 4.211 4.320 0.003 0.000 0.208 259 K C 1.979 178.647 176.600 0.114 0.000 1.048 259 K CA 1.693 58.044 56.287 0.107 0.000 0.928 259 K CB -1.203 31.376 32.500 0.131 0.000 0.713 259 K HN 0.225 nan 8.250 nan 0.000 0.442 260 V N 0.803 120.831 119.914 0.190 0.000 2.270 260 V HA -0.155 3.967 4.120 0.003 0.000 0.245 260 V C 2.949 179.161 176.094 0.197 0.000 1.043 260 V CA 1.800 64.251 62.300 0.251 0.000 1.014 260 V CB -0.788 31.215 31.823 0.299 0.000 0.645 260 V HN 0.678 nan 8.190 nan 0.000 0.447 261 A N -0.451 122.451 122.820 0.138 0.000 1.948 261 A HA -0.224 4.098 4.320 0.003 0.000 0.220 261 A C 2.224 179.894 177.584 0.143 0.000 1.177 261 A CA 2.028 54.136 52.037 0.118 0.000 0.636 261 A CB -0.591 18.456 19.000 0.080 0.000 0.815 261 A HN 0.512 nan 8.150 nan 0.000 0.449 262 L N -0.899 120.363 121.223 0.065 0.000 2.217 262 L HA -0.113 4.229 4.340 0.003 0.000 0.211 262 L C 1.806 178.615 176.870 -0.102 0.000 1.107 262 L CA 1.059 55.901 54.840 0.003 0.000 0.783 262 L CB -0.287 41.765 42.059 -0.012 0.000 0.919 262 L HN 0.334 nan 8.230 nan 0.000 0.442 263 D N -0.296 119.946 120.400 -0.262 0.000 2.194 263 D HA -0.125 4.517 4.640 0.003 0.000 0.204 263 D C 0.704 176.676 176.300 -0.547 0.000 0.964 263 D CA 0.499 54.081 54.000 -0.696 0.000 0.846 263 D CB 0.046 39.862 40.800 -1.639 0.000 0.962 263 D HN 0.102 nan 8.370 nan 0.000 0.490 264 F N 1.820 121.632 119.950 -0.230 0.000 2.484 264 F HA -0.006 4.522 4.527 0.003 0.000 0.355 264 F C 0.547 176.359 175.800 0.021 0.000 1.170 264 F CA 0.557 58.618 58.000 0.101 0.000 1.025 264 F CB -0.073 39.042 39.000 0.192 0.000 1.107 264 F HN -0.027 nan 8.300 nan 0.000 0.589 265 E N 0.698 120.750 120.200 -0.247 0.000 3.883 265 E HA -0.102 4.249 4.350 0.003 0.000 0.382 265 E C -0.010 176.514 176.600 -0.127 0.000 0.492 265 E CA 0.467 56.773 56.400 -0.158 0.000 1.436 265 E CB -1.776 27.883 29.700 -0.068 0.000 2.461 265 E HN 0.210 nan 8.360 nan 0.000 0.317 266 S N 0.038 115.666 115.700 -0.120 0.000 2.438 266 S HA 0.632 5.104 4.470 0.003 0.000 0.227 266 S C -0.347 174.273 174.600 0.034 0.000 1.265 266 S CA 0.505 58.688 58.200 -0.028 0.000 1.265 266 S CB -0.630 62.557 63.200 -0.022 0.000 0.987 266 S HN 0.622 nan 8.310 nan 0.000 0.502 267 N N 0.048 118.675 118.700 -0.122 0.000 2.310 267 N HA 0.681 5.423 4.740 0.003 0.000 0.292 267 N C 0.998 176.390 175.510 -0.198 0.000 1.049 267 N CA -0.291 52.614 53.050 -0.241 0.000 0.849 267 N CB 0.931 38.919 38.487 -0.831 0.000 1.532 267 N HN 0.248 nan 8.380 nan 0.000 0.479 268 A N 1.211 123.968 122.820 -0.104 0.000 1.920 268 A HA -0.186 4.136 4.320 0.003 0.000 0.229 268 A C 0.249 177.806 177.584 -0.044 0.000 1.516 268 A CA 3.138 55.148 52.037 -0.046 0.000 0.714 268 A CB -1.620 17.372 19.000 -0.014 0.000 0.845 268 A HN 0.749 nan 8.150 nan 0.000 0.493 269 P HA 0.246 nan 4.420 nan 0.000 0.285 269 P C -0.518 176.753 177.300 -0.049 0.000 1.319 269 P CA 0.092 63.171 63.100 -0.035 0.000 0.786 269 P CB -0.127 31.565 31.700 -0.014 0.000 1.899 270 D N -0.277 120.100 120.400 -0.037 0.000 2.702 270 D HA -0.121 4.521 4.640 0.003 0.000 0.233 270 D C 0.235 176.517 176.300 -0.030 0.000 1.164 270 D CA 1.061 55.040 54.000 -0.035 0.000 0.638 270 D CB -1.470 39.289 40.800 -0.068 0.000 1.041 270 D HN 0.415 nan 8.370 nan 0.000 0.422 271 S N -1.517 114.172 115.700 -0.019 0.000 2.954 271 S HA 0.392 4.864 4.470 0.003 0.000 0.234 271 S C 0.525 175.118 174.600 -0.011 0.000 0.978 271 S CA 0.394 58.584 58.200 -0.016 0.000 1.045 271 S CB 0.443 63.636 63.200 -0.011 0.000 0.807 271 S HN 0.653 nan 8.310 nan 0.000 0.508 272 A N -0.332 122.482 122.820 -0.011 0.000 2.438 272 A HA 0.660 4.982 4.320 0.003 0.000 0.301 272 A C -0.318 177.263 177.584 -0.004 0.000 1.101 272 A CA -0.362 51.671 52.037 -0.007 0.000 0.621 272 A CB -0.248 18.751 19.000 -0.003 0.000 1.350 272 A HN 0.994 nan 8.150 nan 0.000 0.496 273 M N -1.406 118.193 119.600 -0.002 0.000 7.319 273 M HA -0.218 4.264 4.480 0.003 0.000 0.218 273 M C 0.860 177.162 176.300 0.002 0.000 0.480 273 M CA 2.180 57.481 55.300 0.002 0.000 1.311 273 M CB -0.785 31.818 32.600 0.005 0.000 0.421 273 M HN 0.973 nan 8.290 nan 0.000 0.206 274 M N -0.642 118.962 119.600 0.007 0.000 2.429 274 M HA 0.263 4.745 4.480 0.003 0.000 0.265 274 M C 1.483 177.794 176.300 0.018 0.000 1.120 274 M CA 2.156 57.462 55.300 0.010 0.000 1.173 274 M CB -1.864 30.743 32.600 0.012 0.000 1.343 274 M HN 1.371 nan 8.290 nan 0.000 0.464 275 H N -0.627 118.456 119.070 0.021 0.000 1.453 275 H HA -0.036 4.521 4.556 0.003 0.000 0.090 275 H C 0.764 176.115 175.328 0.038 0.000 1.001 275 H CA 1.732 57.800 56.048 0.033 0.000 1.901 275 H CB -1.486 28.302 29.762 0.043 0.000 2.257 275 H HN 0.621 nan 8.280 nan 0.000 0.961 276 Q N -1.499 118.331 119.800 0.051 0.000 2.968 276 Q HA 0.582 4.924 4.340 0.003 0.000 0.245 276 Q C 1.807 177.847 176.000 0.067 0.000 1.136 276 Q CA 1.639 57.472 55.803 0.051 0.000 0.410 276 Q CB -0.268 28.498 28.738 0.046 0.000 5.262 276 Q HN 1.089 nan 8.270 nan 0.000 0.356 277 Q N -1.272 118.575 119.800 0.078 0.000 3.062 277 Q HA 0.572 4.913 4.340 0.003 0.000 0.229 277 Q C 0.221 176.311 176.000 0.150 0.000 1.163 277 Q CA 0.854 56.711 55.803 0.090 0.000 0.322 277 Q CB 0.421 29.193 28.738 0.056 0.000 5.731 277 Q HN 0.729 nan 8.270 nan 0.000 0.328 278 K N 0.315 120.757 120.400 0.070 0.000 2.214 278 K HA 0.328 4.650 4.320 0.003 0.000 0.259 278 K C -1.635 174.708 176.600 -0.429 0.000 0.675 278 K CA -0.111 56.135 56.287 -0.069 0.000 0.540 278 K CB 0.211 32.714 32.500 0.006 0.000 1.349 278 K HN 0.338 nan 8.250 nan 0.000 0.369 279 Q N 0.718 119.943 119.800 -0.958 0.000 2.321 279 Q HA 0.655 4.997 4.340 0.003 0.000 0.270 279 Q C -0.802 174.959 176.000 -0.398 0.000 1.032 279 Q CA -0.764 54.636 55.803 -0.672 0.000 0.784 279 Q CB 1.856 30.096 28.738 -0.831 0.000 1.264 279 Q HN 1.121 nan 8.270 nan 0.000 0.448 280 V N 0.410 120.209 119.914 -0.190 0.000 3.158 280 V HA 0.749 4.870 4.120 0.003 0.000 0.311 280 V C -2.660 173.395 176.094 -0.065 0.000 1.181 280 V CA -2.460 59.798 62.300 -0.070 0.000 1.054 280 V CB 1.027 32.837 31.823 -0.022 0.000 1.085 280 V HN 0.708 nan 8.190 nan 0.000 0.446 281 P HA 0.315 nan 4.420 nan 0.000 0.271 281 P C -0.864 176.436 177.300 -0.001 0.000 1.244 281 P CA -0.187 62.845 63.100 -0.112 0.000 0.793 281 P CB 0.258 31.884 31.700 -0.123 0.000 0.984 282 C N 1.876 121.207 119.300 0.051 0.000 2.301 282 C HA 0.460 4.922 4.460 0.003 0.000 0.323 282 C C -0.159 174.922 174.990 0.152 0.000 1.265 282 C CA -0.416 58.656 59.018 0.091 0.000 1.503 282 C CB -0.463 27.329 27.740 0.087 0.000 2.195 282 C HN 0.345 nan 8.230 nan 0.000 0.477 283 I N 3.811 124.457 120.570 0.128 0.000 2.330 283 I HA 0.272 4.443 4.170 0.003 0.000 0.286 283 I C 0.360 176.546 176.117 0.115 0.000 1.025 283 I CA 0.174 61.563 61.300 0.149 0.000 1.197 283 I CB 0.498 38.584 38.000 0.144 0.000 1.358 283 I HN 0.545 nan 8.210 nan 0.000 0.467 284 T N 4.353 118.987 114.554 0.133 0.000 2.767 284 T HA 0.340 4.692 4.350 0.003 0.000 0.288 284 T C 0.261 175.003 174.700 0.069 0.000 0.963 284 T CA -0.346 61.808 62.100 0.091 0.000 1.019 284 T CB 1.371 70.311 68.868 0.120 0.000 0.923 284 T HN 0.573 nan 8.240 nan 0.000 0.468 285 S N 2.469 118.198 115.700 0.049 0.000 2.605 285 S HA 0.507 4.979 4.470 0.003 0.000 0.308 285 S C 0.004 174.633 174.600 0.047 0.000 1.113 285 S CA -0.748 57.484 58.200 0.054 0.000 1.049 285 S CB 0.594 63.827 63.200 0.054 0.000 1.001 285 S HN 0.609 nan 8.310 nan 0.000 0.480 286 M N 4.807 124.450 119.600 0.072 0.000 2.576 286 M HA 0.402 4.884 4.480 0.003 0.000 0.322 286 M C -0.441 175.924 176.300 0.108 0.000 1.184 286 M CA 0.094 55.442 55.300 0.081 0.000 0.967 286 M CB 0.277 32.940 32.600 0.105 0.000 1.372 286 M HN 0.471 nan 8.290 nan 0.000 0.509 287 L N 0.358 121.647 121.223 0.110 0.000 2.485 287 L HA 0.109 4.451 4.340 0.003 0.000 0.275 287 L C 1.268 178.203 176.870 0.107 0.000 1.207 287 L CA 0.253 55.189 54.840 0.160 0.000 0.855 287 L CB 0.396 42.560 42.059 0.175 0.000 1.114 287 L HN 0.431 nan 8.230 nan 0.000 0.485 288 T N -1.328 113.290 114.554 0.108 0.000 3.054 288 T HA 0.246 4.597 4.350 0.003 0.000 0.255 288 T C 0.598 175.191 174.700 -0.178 0.000 1.035 288 T CA -0.338 61.744 62.100 -0.030 0.000 0.941 288 T CB 0.259 69.108 68.868 -0.032 0.000 1.026 288 T HN 0.556 nan 8.240 nan 0.000 0.533 289 R N 0.294 120.617 120.500 -0.295 0.000 2.774 289 R HA 0.535 4.877 4.340 0.003 0.000 0.272 289 R C -1.196 174.991 176.300 -0.187 0.000 1.000 289 R CA -1.195 54.641 56.100 -0.440 0.000 0.906 289 R CB 1.015 30.759 30.300 -0.927 0.000 1.227 289 R HN 0.017 nan 8.270 nan 0.000 0.468 290 L N 1.836 122.946 121.223 -0.189 0.000 2.485 290 L HA 0.144 4.486 4.340 0.003 0.000 0.275 290 L C 0.143 177.169 176.870 0.260 0.000 1.207 290 L CA 0.068 54.905 54.840 -0.006 0.000 0.855 290 L CB -0.074 41.901 42.059 -0.140 0.000 1.114 290 L HN 0.474 nan 8.230 nan 0.000 0.485 291 L N 4.730 126.109 121.223 0.260 0.000 2.337 291 L HA 0.422 4.764 4.340 0.003 0.000 0.269 291 L C -0.569 176.312 176.870 0.017 0.000 1.018 291 L CA -0.150 54.822 54.840 0.220 0.000 0.876 291 L CB 1.252 43.336 42.059 0.041 0.000 1.236 291 L HN 0.255 nan 8.230 nan 0.000 0.436 292 V N 4.901 124.854 119.914 0.065 0.000 2.394 292 V HA 0.314 4.436 4.120 0.003 0.000 0.282 292 V C 0.029 176.103 176.094 -0.033 0.000 1.031 292 V CA -0.474 61.814 62.300 -0.021 0.000 0.881 292 V CB 1.052 32.842 31.823 -0.055 0.000 0.982 292 V HN 0.433 nan 8.190 nan 0.000 0.451 293 F N 4.492 124.478 119.950 0.060 0.000 2.506 293 F HA 0.352 4.881 4.527 0.002 0.000 0.353 293 F C 1.314 177.114 175.800 0.001 0.000 1.194 293 F CA 0.243 58.266 58.000 0.038 0.000 1.048 293 F CB -0.234 38.802 39.000 0.059 0.000 1.160 293 F HN 0.617 nan 8.300 nan 0.000 0.598 294 G N 2.304 111.206 108.800 0.170 0.000 2.494 294 G HA2 0.535 4.497 3.960 0.003 0.000 0.270 294 G HA3 0.535 4.497 3.960 0.003 0.000 0.270 294 G C -0.714 174.216 174.900 0.051 0.000 1.423 294 G CA -0.322 44.816 45.100 0.064 0.000 1.055 294 G HN 0.407 nan 8.290 nan 0.000 0.536 295 K N -3.308 117.099 120.400 0.011 0.000 2.615 295 K HA 0.648 4.970 4.320 0.003 0.000 0.291 295 K C -1.162 175.426 176.600 -0.020 0.000 1.017 295 K CA 0.059 56.343 56.287 -0.005 0.000 0.882 295 K CB 1.534 34.031 32.500 -0.006 0.000 1.522 295 K HN 1.116 nan 8.250 nan 0.000 0.412 296 K N 0.406 120.791 120.400 -0.025 0.000 2.301 296 K HA 0.493 4.815 4.320 0.003 0.000 0.365 296 K C 0.196 176.776 176.600 -0.033 0.000 1.459 296 K CA 0.390 56.658 56.287 -0.031 0.000 1.166 296 K CB -0.618 31.859 32.500 -0.039 0.000 1.406 296 K HN 0.761 nan 8.250 nan 0.000 0.475 297 Q N 0.826 120.609 119.800 -0.028 0.000 1.917 297 Q HA 0.177 4.518 4.340 0.003 0.000 0.205 297 Q C 2.457 178.440 176.000 -0.028 0.000 0.988 297 Q CA 2.976 58.763 55.803 -0.026 0.000 0.851 297 Q CB -1.049 27.676 28.738 -0.022 0.000 0.916 297 Q HN 2.220 nan 8.270 nan 0.000 0.424 298 S N -0.270 115.414 115.700 -0.027 0.000 2.942 298 S HA 0.450 4.921 4.470 0.003 0.000 0.244 298 S C 0.849 175.426 174.600 -0.038 0.000 1.011 298 S CA 1.457 59.640 58.200 -0.029 0.000 1.102 298 S CB -2.085 61.102 63.200 -0.023 0.000 0.812 298 S HN 2.025 nan 8.310 nan 0.000 0.486 299 H N 0.000 119.043 119.070 -0.045 0.000 2.539 299 H HA 0.000 4.558 4.556 0.003 0.000 0.296 299 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 299 H CB 0.000 29.715 29.762 -0.078 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496