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 1ufo_1_F DATA FIRST_RESID 2 DATA SEQUENCE RVRTERLTLA GLSVLARIPE APKALLLALH GLQGSKEHIL ALLPGYAERG DATA SEQUENCE FLLLAFDAPR HGEREGPPPS SKSPRYVEEV YRVALGFKEE ARRVAEEAER DATA SEQUENCE RFGLPLFLAG GSLGAFVAHL LLAEGFRPRG VLAFIGSGFP XKLPQGQVVE DATA SEQUENCE DPGVLALYQA PPATRGEAYG GVPLLHLHGS RDHIVPLARX EKTLEALRPH DATA SEQUENCE YPEGRLARFV EEGAGHTLTP LXARVGLAFL EHWLEAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.314 176.300 0.024 0.000 0.893 2 R CA 0.000 56.111 56.100 0.019 0.000 0.921 2 R CB 0.000 30.310 30.300 0.017 0.000 0.687 3 V N 0.712 120.641 119.914 0.025 0.000 2.383 3 V HA 0.390 4.510 4.120 -0.000 0.000 0.264 3 V C 0.158 176.270 176.094 0.030 0.000 1.001 3 V CA -0.722 61.596 62.300 0.030 0.000 0.828 3 V CB 0.645 32.487 31.823 0.032 0.000 1.069 3 V HN 0.739 nan 8.190 nan 0.000 0.451 4 R N 2.541 123.060 120.500 0.032 0.000 2.570 4 R HA 0.425 4.765 4.340 -0.000 0.000 0.277 4 R C 0.191 176.515 176.300 0.040 0.000 1.039 4 R CA 0.674 56.795 56.100 0.036 0.000 1.065 4 R CB 0.715 31.039 30.300 0.040 0.000 0.964 4 R HN 0.768 nan 8.270 nan 0.000 0.428 5 T N 1.001 115.580 114.554 0.040 0.000 2.886 5 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 5 T C -0.717 174.013 174.700 0.050 0.000 1.012 5 T CA -0.942 61.185 62.100 0.045 0.000 0.982 5 T CB 1.873 70.764 68.868 0.038 0.000 1.018 5 T HN 0.738 nan 8.240 nan 0.000 0.451 6 E N 1.084 121.321 120.200 0.061 0.000 2.460 6 E HA 0.557 4.907 4.350 -0.000 0.000 0.277 6 E C -0.989 175.655 176.600 0.073 0.000 1.010 6 E CA -1.361 55.077 56.400 0.064 0.000 0.838 6 E CB 1.418 31.160 29.700 0.071 0.000 1.448 6 E HN 0.307 nan 8.360 nan 0.000 0.462 7 R N 1.051 121.592 120.500 0.069 0.000 2.445 7 R HA 0.549 4.889 4.340 -0.000 0.000 0.308 7 R C -0.785 175.561 176.300 0.076 0.000 0.961 7 R CA -0.494 55.651 56.100 0.075 0.000 0.862 7 R CB 0.632 30.969 30.300 0.061 0.000 1.144 7 R HN 0.436 nan 8.270 nan 0.000 0.447 8 L N 1.036 122.313 121.223 0.090 0.000 2.330 8 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 8 L C 0.223 177.127 176.870 0.056 0.000 1.013 8 L CA -0.852 54.038 54.840 0.083 0.000 0.816 8 L CB 2.165 44.303 42.059 0.131 0.000 1.287 8 L HN 0.407 nan 8.230 nan 0.000 0.435 9 T N 3.411 117.982 114.554 0.028 0.000 2.743 9 T HA 0.644 4.994 4.350 -0.000 0.000 0.292 9 T C -0.361 174.333 174.700 -0.009 0.000 0.972 9 T CA -0.256 61.848 62.100 0.006 0.000 0.967 9 T CB 0.473 69.339 68.868 -0.004 0.000 0.926 9 T HN 0.247 nan 8.240 nan 0.000 0.459 10 L N 1.935 123.141 121.223 -0.027 0.000 2.431 10 L HA 0.605 4.945 4.340 -0.000 0.000 0.266 10 L C 0.659 177.468 176.870 -0.101 0.000 0.978 10 L CA -1.299 53.513 54.840 -0.047 0.000 0.822 10 L CB 1.708 43.756 42.059 -0.018 0.000 1.310 10 L HN 0.790 nan 8.230 nan 0.000 0.409 11 A N 2.361 125.126 122.820 -0.092 0.000 2.771 11 A HA -0.078 4.242 4.320 -0.000 0.000 0.294 11 A C 1.332 178.851 177.584 -0.109 0.000 1.500 11 A CA 1.349 53.319 52.037 -0.112 0.000 0.829 11 A CB -1.944 16.959 19.000 -0.162 0.000 0.998 11 A HN 1.932 nan 8.150 nan 0.000 0.526 12 G N -3.461 105.294 108.800 -0.075 0.000 2.162 12 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.260 12 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.260 12 G C 0.021 174.890 174.900 -0.052 0.000 0.976 12 G CA 0.778 45.846 45.100 -0.053 0.000 0.655 12 G HN 1.509 nan 8.290 nan 0.000 0.533 13 L N -0.028 121.146 121.223 -0.081 0.000 2.323 13 L HA 0.741 5.081 4.340 -0.000 0.000 0.265 13 L C 0.607 177.473 176.870 -0.007 0.000 1.012 13 L CA -0.917 53.889 54.840 -0.057 0.000 0.820 13 L CB 2.195 44.139 42.059 -0.192 0.000 1.334 13 L HN 0.077 nan 8.230 nan 0.000 0.427 14 S N 1.024 116.755 115.700 0.051 0.000 2.400 14 S HA 0.435 4.905 4.470 -0.000 0.000 0.295 14 S C -0.559 174.117 174.600 0.126 0.000 1.113 14 S CA -0.520 57.725 58.200 0.075 0.000 1.064 14 S CB 0.047 63.294 63.200 0.077 0.000 0.990 14 S HN 0.300 nan 8.310 nan 0.000 0.502 15 V N 7.022 127.005 119.914 0.115 0.000 2.370 15 V HA 0.362 4.482 4.120 -0.000 0.000 0.279 15 V C 0.103 176.290 176.094 0.155 0.000 1.029 15 V CA -0.925 61.480 62.300 0.176 0.000 0.870 15 V CB 1.193 33.106 31.823 0.149 0.000 0.984 15 V HN 0.801 nan 8.190 nan 0.000 0.451 16 L N 5.718 127.039 121.223 0.162 0.000 2.410 16 L HA 0.659 4.999 4.340 -0.000 0.000 0.273 16 L C 0.335 177.274 176.870 0.115 0.000 1.144 16 L CA 0.549 55.461 54.840 0.120 0.000 0.863 16 L CB 0.530 42.652 42.059 0.104 0.000 1.140 16 L HN 0.766 nan 8.230 nan 0.000 0.463 17 A N 6.265 129.143 122.820 0.097 0.000 2.355 17 A HA 0.778 5.098 4.320 -0.000 0.000 0.317 17 A C -0.518 177.104 177.584 0.063 0.000 1.094 17 A CA -0.783 51.306 52.037 0.087 0.000 0.764 17 A CB 0.936 20.001 19.000 0.108 0.000 1.230 17 A HN 0.755 nan 8.150 nan 0.000 0.448 18 R N 2.071 122.601 120.500 0.049 0.000 2.337 18 R HA 0.483 4.823 4.340 -0.000 0.000 0.319 18 R C -1.289 175.031 176.300 0.032 0.000 0.954 18 R CA -0.215 55.911 56.100 0.044 0.000 0.840 18 R CB 1.275 31.602 30.300 0.044 0.000 1.164 18 R HN 0.677 nan 8.270 nan 0.000 0.472 19 I N 5.297 125.884 120.570 0.029 0.000 2.328 19 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 19 I C -2.117 174.010 176.117 0.016 0.000 1.012 19 I CA -2.424 58.882 61.300 0.011 0.000 1.195 19 I CB 1.518 39.538 38.000 0.034 0.000 1.350 19 I HN 0.210 nan 8.210 nan 0.000 0.464 20 P HA 0.061 nan 4.420 nan 0.000 0.272 20 P C 0.588 177.890 177.300 0.004 0.000 1.230 20 P CA -0.369 62.735 63.100 0.007 0.000 0.788 20 P CB 0.648 32.344 31.700 -0.008 0.000 0.949 21 E N 1.260 121.465 120.200 0.007 0.000 2.106 21 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 21 E C 0.161 176.763 176.600 0.004 0.000 0.984 21 E CA 0.871 57.277 56.400 0.010 0.000 0.806 21 E CB -0.166 29.540 29.700 0.010 0.000 0.750 21 E HN 0.339 nan 8.360 nan 0.000 0.458 22 A N 2.577 125.391 122.820 -0.011 0.000 2.978 22 A HA 0.343 4.663 4.320 -0.000 0.000 0.341 22 A C -2.436 175.121 177.584 -0.045 0.000 1.105 22 A CA -1.469 50.556 52.037 -0.019 0.000 0.819 22 A CB 0.308 19.296 19.000 -0.021 0.000 1.080 22 A HN 0.168 nan 8.150 nan 0.000 0.476 23 P HA 0.115 nan 4.420 nan 0.000 0.268 23 P C 0.125 177.358 177.300 -0.111 0.000 1.205 23 P CA 0.022 63.066 63.100 -0.094 0.000 0.771 23 P CB 1.061 32.700 31.700 -0.103 0.000 0.858 24 K N 1.218 121.503 120.400 -0.192 0.000 2.380 24 K HA 0.576 4.896 4.320 -0.000 0.000 0.198 24 K C 0.365 176.870 176.600 -0.158 0.000 1.070 24 K CA -0.310 55.866 56.287 -0.185 0.000 1.040 24 K CB 0.687 33.037 32.500 -0.250 0.000 0.903 24 K HN 0.474 nan 8.250 nan 0.000 0.549 25 A N 0.914 123.625 122.820 -0.182 0.000 2.566 25 A HA 0.573 4.893 4.320 -0.000 0.000 0.290 25 A C -1.910 175.730 177.584 0.094 0.000 1.071 25 A CA -0.923 51.124 52.037 0.018 0.000 0.658 25 A CB 0.809 19.919 19.000 0.183 0.000 1.285 25 A HN 0.121 nan 8.150 nan 0.000 0.427 26 L N 0.373 121.730 121.223 0.223 0.000 2.331 26 L HA 0.740 5.080 4.340 -0.000 0.000 0.275 26 L C -0.957 176.148 176.870 0.393 0.000 1.022 26 L CA -0.871 54.084 54.840 0.192 0.000 0.812 26 L CB 1.753 43.879 42.059 0.111 0.000 1.257 26 L HN 0.635 nan 8.230 nan 0.000 0.435 27 L N 4.012 125.429 121.223 0.323 0.000 2.406 27 L HA 0.479 4.819 4.340 -0.000 0.000 0.270 27 L C -1.159 175.828 176.870 0.195 0.000 0.982 27 L CA -0.428 54.598 54.840 0.310 0.000 0.843 27 L CB 1.567 43.789 42.059 0.273 0.000 1.225 27 L HN 0.425 nan 8.230 nan 0.000 0.412 28 L N 5.409 126.743 121.223 0.185 0.000 2.260 28 L HA 0.821 5.161 4.340 -0.000 0.000 0.289 28 L C -0.202 176.719 176.870 0.084 0.000 1.057 28 L CA 0.028 54.952 54.840 0.141 0.000 0.811 28 L CB 0.907 43.053 42.059 0.145 0.000 1.184 28 L HN 0.757 nan 8.230 nan 0.000 0.429 29 A N 6.669 129.519 122.820 0.050 0.000 2.304 29 A HA 0.711 5.031 4.320 -0.000 0.000 0.323 29 A C -0.958 176.591 177.584 -0.060 0.000 1.195 29 A CA -0.583 51.451 52.037 -0.005 0.000 0.826 29 A CB 0.517 19.500 19.000 -0.030 0.000 1.184 29 A HN 0.737 nan 8.150 nan 0.000 0.496 30 L N 4.093 125.242 121.223 -0.123 0.000 2.294 30 L HA 0.364 4.704 4.340 -0.000 0.000 0.283 30 L C 0.308 177.156 176.870 -0.036 0.000 1.015 30 L CA -0.947 53.738 54.840 -0.258 0.000 0.831 30 L CB 0.940 42.650 42.059 -0.583 0.000 1.217 30 L HN 1.024 nan 8.230 nan 0.000 0.420 31 H N 1.265 120.415 119.070 0.134 0.000 2.730 31 H HA 0.565 5.121 4.556 -0.000 0.000 0.376 31 H C 0.411 175.807 175.328 0.114 0.000 1.299 31 H CA -0.177 55.920 56.048 0.082 0.000 1.447 31 H CB 0.555 30.341 29.762 0.039 0.000 1.493 31 H HN 0.530 nan 8.280 nan 0.000 0.619 32 G N -0.237 108.752 108.800 0.315 0.000 2.557 32 G HA2 0.375 4.335 3.960 -0.000 0.000 0.302 32 G HA3 0.375 4.335 3.960 -0.000 0.000 0.302 32 G C -0.809 174.234 174.900 0.237 0.000 1.311 32 G CA -1.008 44.230 45.100 0.229 0.000 1.030 32 G HN 0.710 nan 8.290 nan 0.000 0.509 33 L N 0.168 121.496 121.223 0.174 0.000 2.525 33 L HA 0.129 4.469 4.340 -0.000 0.000 0.278 33 L C 1.019 178.062 176.870 0.290 0.000 1.218 33 L CA 0.882 55.851 54.840 0.215 0.000 0.878 33 L CB 0.443 42.602 42.059 0.167 0.000 1.127 33 L HN 0.701 nan 8.230 nan 0.000 0.492 34 Q N 1.267 121.346 119.800 0.464 0.000 2.362 34 Q HA -0.171 4.169 4.340 -0.000 0.000 0.220 34 Q C 0.368 176.431 176.000 0.105 0.000 0.713 34 Q CA 1.352 57.280 55.803 0.208 0.000 1.345 34 Q CB -2.406 26.385 28.738 0.089 0.000 1.570 34 Q HN 0.966 nan 8.270 nan 0.000 0.701 35 G N 0.036 108.919 108.800 0.138 0.000 2.543 35 G HA2 0.715 4.675 3.960 -0.000 0.000 0.267 35 G HA3 0.715 4.675 3.960 -0.000 0.000 0.267 35 G C -0.027 174.557 174.900 -0.526 0.000 1.406 35 G CA 0.473 45.512 45.100 -0.102 0.000 1.048 35 G HN 0.619 nan 8.290 nan 0.000 0.548 36 S N -2.371 112.929 115.700 -0.665 0.000 2.643 36 S HA 0.332 4.802 4.470 -0.000 0.000 0.270 36 S C 0.777 175.204 174.600 -0.288 0.000 1.166 36 S CA 0.055 57.849 58.200 -0.677 0.000 0.815 36 S CB 1.692 64.751 63.200 -0.235 0.000 1.139 36 S HN 0.883 nan 8.310 nan 0.000 0.472 37 K N 0.406 120.769 120.400 -0.061 0.000 2.097 37 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 37 K C 1.117 177.743 176.600 0.043 0.000 1.050 37 K CA 1.756 58.094 56.287 0.085 0.000 0.938 37 K CB -0.446 32.130 32.500 0.127 0.000 0.718 37 K HN 0.545 nan 8.250 nan 0.000 0.442 38 E N 0.720 120.934 120.200 0.023 0.000 2.072 38 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 38 E C 2.087 178.706 176.600 0.031 0.000 0.985 38 E CA 1.230 57.644 56.400 0.024 0.000 0.801 38 E CB -0.366 29.346 29.700 0.021 0.000 0.750 38 E HN 0.464 nan 8.360 nan 0.000 0.452 39 H N -0.067 118.956 119.070 -0.078 0.000 2.319 39 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 39 H C 2.148 177.422 175.328 -0.090 0.000 1.092 39 H CA 1.523 57.520 56.048 -0.085 0.000 1.302 39 H CB -0.019 29.682 29.762 -0.102 0.000 1.373 39 H HN 0.188 nan 8.280 nan 0.000 0.497 40 I N 1.191 121.693 120.570 -0.113 0.000 2.315 40 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 40 I C 2.361 178.342 176.117 -0.228 0.000 1.117 40 I CA 0.925 62.095 61.300 -0.216 0.000 1.404 40 I CB -0.410 37.561 38.000 -0.049 0.000 1.071 40 I HN 0.273 nan 8.210 nan 0.000 0.419 41 L N 0.064 121.207 121.223 -0.134 0.000 2.141 41 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 41 L C 2.562 179.334 176.870 -0.164 0.000 1.094 41 L CA 1.177 55.933 54.840 -0.139 0.000 0.763 41 L CB -0.957 41.068 42.059 -0.057 0.000 0.908 41 L HN 0.293 nan 8.230 nan 0.000 0.437 42 A N -0.065 122.670 122.820 -0.142 0.000 2.067 42 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 42 A C 2.080 179.551 177.584 -0.188 0.000 1.158 42 A CA 1.015 52.977 52.037 -0.125 0.000 0.661 42 A CB -0.453 18.501 19.000 -0.077 0.000 0.801 42 A HN 0.408 nan 8.150 nan 0.000 0.452 43 L N -0.799 120.246 121.223 -0.297 0.000 2.599 43 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 43 L C 0.222 176.859 176.870 -0.388 0.000 1.141 43 L CA 0.146 54.775 54.840 -0.352 0.000 0.877 43 L CB -0.011 41.760 42.059 -0.481 0.000 1.009 43 L HN 0.270 nan 8.230 nan 0.000 0.447 44 L N 1.655 122.636 121.223 -0.402 0.000 2.935 44 L HA 0.301 4.641 4.340 -0.000 0.000 0.243 44 L C -2.128 174.594 176.870 -0.247 0.000 1.313 44 L CA -1.551 52.935 54.840 -0.589 0.000 0.969 44 L CB -0.016 41.425 42.059 -1.030 0.000 1.320 44 L HN -0.076 nan 8.230 nan 0.000 0.511 45 P HA 0.064 nan 4.420 nan 0.000 0.269 45 P C 0.980 178.391 177.300 0.185 0.000 1.209 45 P CA 0.924 64.048 63.100 0.041 0.000 0.776 45 P CB 1.348 33.058 31.700 0.017 0.000 0.876 46 G N 1.553 110.447 108.800 0.157 0.000 2.234 46 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 46 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 46 G C 0.866 175.901 174.900 0.225 0.000 0.987 46 G CA 0.390 45.587 45.100 0.161 0.000 0.625 46 G HN 0.536 nan 8.290 nan 0.000 0.532 47 Y N 0.545 120.863 120.300 0.030 0.000 2.133 47 Y HA 0.131 4.680 4.550 -0.000 0.000 0.287 47 Y C 3.266 179.278 175.900 0.187 0.000 1.134 47 Y CA 1.525 59.674 58.100 0.081 0.000 1.133 47 Y CB -0.287 38.164 38.460 -0.015 0.000 0.987 47 Y HN 0.380 nan 8.280 nan 0.000 0.502 48 A N 0.320 123.313 122.820 0.288 0.000 1.972 48 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 48 A C 1.773 179.432 177.584 0.124 0.000 1.169 48 A CA 1.775 53.924 52.037 0.187 0.000 0.635 48 A CB -0.525 18.545 19.000 0.118 0.000 0.810 48 A HN 0.418 nan 8.150 nan 0.000 0.446 49 E N -0.281 119.988 120.200 0.115 0.000 2.268 49 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 49 E C 1.768 178.402 176.600 0.056 0.000 0.995 49 E CA 0.688 57.129 56.400 0.069 0.000 0.836 49 E CB -0.027 29.709 29.700 0.060 0.000 0.763 49 E HN 0.333 nan 8.360 nan 0.000 0.491 50 R N -0.850 119.704 120.500 0.089 0.000 2.317 50 R HA 0.234 4.574 4.340 -0.000 0.000 0.208 50 R C 0.851 177.139 176.300 -0.020 0.000 0.914 50 R CA 0.710 56.845 56.100 0.057 0.000 1.060 50 R CB 0.748 31.110 30.300 0.102 0.000 1.015 50 R HN 0.289 nan 8.270 nan 0.000 0.498 51 G N 0.399 109.186 108.800 -0.023 0.000 2.192 51 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.193 51 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.193 51 G C -0.198 174.531 174.900 -0.286 0.000 0.999 51 G CA -0.653 44.346 45.100 -0.168 0.000 0.659 51 G HN 0.179 nan 8.290 nan 0.000 0.503 52 F N 0.854 120.814 119.950 0.016 0.000 2.411 52 F HA 0.572 5.099 4.527 -0.000 0.000 0.350 52 F C 0.861 176.675 175.800 0.025 0.000 1.114 52 F CA -0.751 57.273 58.000 0.039 0.000 1.135 52 F CB 1.483 40.540 39.000 0.095 0.000 1.120 52 F HN 0.059 nan 8.300 nan 0.000 0.495 53 L N 5.671 126.943 121.223 0.082 0.000 2.342 53 L HA 0.257 4.597 4.340 -0.000 0.000 0.285 53 L C -1.073 175.831 176.870 0.056 0.000 1.095 53 L CA -0.680 54.148 54.840 -0.019 0.000 0.843 53 L CB 0.036 41.953 42.059 -0.237 0.000 1.201 53 L HN 0.382 nan 8.230 nan 0.000 0.445 54 L N 6.503 127.774 121.223 0.080 0.000 2.305 54 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 54 L C -0.185 176.728 176.870 0.071 0.000 1.085 54 L CA 0.113 55.007 54.840 0.090 0.000 0.813 54 L CB 1.264 43.363 42.059 0.066 0.000 1.157 54 L HN 0.516 nan 8.230 nan 0.000 0.436 55 L N 3.287 124.567 121.223 0.096 0.000 2.385 55 L HA 0.875 5.215 4.340 -0.000 0.000 0.273 55 L C -0.435 176.530 176.870 0.157 0.000 0.990 55 L CA -0.521 54.398 54.840 0.132 0.000 0.821 55 L CB 1.976 44.127 42.059 0.154 0.000 1.279 55 L HN 0.719 nan 8.230 nan 0.000 0.412 56 A N 3.117 126.049 122.820 0.187 0.000 2.486 56 A HA 0.889 5.209 4.320 -0.000 0.000 0.300 56 A C -1.282 176.489 177.584 0.311 0.000 1.048 56 A CA -0.422 51.730 52.037 0.193 0.000 0.696 56 A CB 1.480 20.545 19.000 0.109 0.000 1.278 56 A HN 0.609 nan 8.150 nan 0.000 0.405 57 F N -0.136 119.935 119.950 0.203 0.000 2.603 57 F HA 0.752 5.279 4.527 -0.000 0.000 0.317 57 F C -0.726 175.242 175.800 0.279 0.000 1.066 57 F CA -1.156 56.965 58.000 0.202 0.000 0.941 57 F CB 1.115 40.216 39.000 0.169 0.000 1.291 57 F HN 0.363 nan 8.300 nan 0.000 0.472 58 D N 1.932 122.490 120.400 0.263 0.000 2.350 58 D HA 0.412 5.052 4.640 -0.000 0.000 0.249 58 D C 0.160 176.440 176.300 -0.035 0.000 1.119 58 D CA 0.272 54.371 54.000 0.164 0.000 0.886 58 D CB 1.781 42.668 40.800 0.145 0.000 1.195 58 D HN 0.885 nan 8.370 nan 0.000 0.437 59 A N 3.550 126.098 122.820 -0.454 0.000 2.313 59 A HA 0.418 4.738 4.320 -0.000 0.000 0.261 59 A C -2.206 175.232 177.584 -0.243 0.000 1.090 59 A CA -1.092 50.308 52.037 -1.062 0.000 0.807 59 A CB -0.198 17.610 19.000 -1.986 0.000 1.055 59 A HN 0.327 nan 8.150 nan 0.000 0.492 60 P HA 0.100 nan 4.420 nan 0.000 0.264 60 P C -0.062 177.314 177.300 0.128 0.000 1.183 60 P CA 0.583 63.705 63.100 0.038 0.000 0.763 60 P CB 0.227 31.955 31.700 0.047 0.000 0.807 61 R N -1.367 119.183 120.500 0.085 0.000 3.989 61 R HA -0.224 4.116 4.340 -0.000 0.000 0.377 61 R C -0.098 176.146 176.300 -0.093 0.000 1.158 61 R CA 0.983 57.091 56.100 0.014 0.000 1.035 61 R CB -2.440 27.850 30.300 -0.016 0.000 1.557 61 R HN 0.677 nan 8.270 nan 0.000 0.551 62 H N -1.307 117.736 119.070 -0.045 0.000 2.771 62 H HA 0.592 5.148 4.556 -0.000 0.000 0.367 62 H C 1.321 176.609 175.328 -0.066 0.000 1.172 62 H CA 0.486 56.499 56.048 -0.059 0.000 1.186 62 H CB 1.413 31.151 29.762 -0.040 0.000 1.790 62 H HN 0.161 nan 8.280 nan 0.000 0.556 63 G N 0.758 109.559 108.800 0.001 0.000 2.634 63 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.318 63 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.318 63 G C 0.954 175.846 174.900 -0.013 0.000 1.207 63 G CA 0.908 45.989 45.100 -0.031 0.000 0.987 63 G HN 0.690 nan 8.290 nan 0.000 0.547 64 E N 1.241 121.450 120.200 0.014 0.000 2.478 64 E HA 0.111 4.461 4.350 -0.000 0.000 0.194 64 E C 1.374 177.987 176.600 0.022 0.000 1.045 64 E CA -0.109 56.301 56.400 0.016 0.000 0.868 64 E CB 0.149 29.867 29.700 0.030 0.000 0.885 64 E HN 0.381 nan 8.360 nan 0.000 0.505 65 R N 1.705 122.224 120.500 0.033 0.000 2.539 65 R HA 0.093 4.433 4.340 -0.000 0.000 0.275 65 R C 0.498 176.804 176.300 0.010 0.000 1.077 65 R CA -0.305 55.816 56.100 0.035 0.000 1.097 65 R CB 0.657 30.994 30.300 0.061 0.000 1.018 65 R HN 0.026 nan 8.270 nan 0.000 0.483 66 E N 1.474 121.681 120.200 0.011 0.000 2.392 66 E HA 0.164 4.514 4.350 -0.000 0.000 0.264 66 E C -0.040 176.552 176.600 -0.012 0.000 1.024 66 E CA 0.732 57.131 56.400 -0.001 0.000 0.903 66 E CB 0.838 30.541 29.700 0.005 0.000 0.963 66 E HN 0.751 nan 8.360 nan 0.000 0.432 67 G N 4.360 113.145 108.800 -0.024 0.000 2.697 67 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 67 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 67 G C -2.774 172.089 174.900 -0.062 0.000 1.179 67 G CA -0.405 44.675 45.100 -0.033 0.000 0.765 67 G HN 0.522 nan 8.290 nan 0.000 0.649 68 P HA 0.418 nan 4.420 nan 0.000 0.276 68 P C -2.313 174.916 177.300 -0.119 0.000 1.244 68 P CA -1.211 61.836 63.100 -0.088 0.000 0.801 68 P CB 1.169 32.833 31.700 -0.060 0.000 1.006 69 P HA 0.279 nan 4.420 nan 0.000 0.275 69 P C -2.536 174.722 177.300 -0.071 0.000 1.266 69 P CA -1.704 61.241 63.100 -0.259 0.000 0.793 69 P CB -1.176 30.257 31.700 -0.446 0.000 1.074 70 P HA 0.049 nan 4.420 nan 0.000 0.268 70 P C -0.155 177.266 177.300 0.203 0.000 1.208 70 P CA 0.530 63.712 63.100 0.137 0.000 0.777 70 P CB 0.207 31.980 31.700 0.123 0.000 0.875 71 S N 0.630 116.442 115.700 0.187 0.000 2.478 71 S HA 0.260 4.729 4.470 -0.000 0.000 0.312 71 S C 1.188 175.583 174.600 -0.342 0.000 1.094 71 S CA -0.263 57.924 58.200 -0.022 0.000 1.081 71 S CB 0.301 63.475 63.200 -0.043 0.000 1.007 71 S HN 0.402 nan 8.310 nan 0.000 0.475 72 S N 4.195 119.433 115.700 -0.770 0.000 2.469 72 S HA -0.013 4.457 4.470 -0.000 0.000 0.238 72 S C 1.033 175.254 174.600 -0.632 0.000 0.998 72 S CA 0.743 58.117 58.200 -1.376 0.000 0.957 72 S CB -0.334 62.340 63.200 -0.876 0.000 0.764 72 S HN 0.607 nan 8.310 nan 0.000 0.514 73 K N 1.881 122.079 120.400 -0.336 0.000 2.551 73 K HA 0.359 4.679 4.320 -0.000 0.000 0.204 73 K C 0.223 176.758 176.600 -0.108 0.000 1.033 73 K CA -0.125 56.053 56.287 -0.182 0.000 1.187 73 K CB 0.171 32.596 32.500 -0.125 0.000 0.900 73 K HN 0.369 nan 8.250 nan 0.000 0.499 74 S N 0.238 115.885 115.700 -0.088 0.000 2.537 74 S HA 0.393 4.862 4.470 -0.000 0.000 0.301 74 S C -2.005 172.620 174.600 0.042 0.000 1.092 74 S CA -1.870 56.329 58.200 -0.001 0.000 1.048 74 S CB 1.057 64.281 63.200 0.040 0.000 1.053 74 S HN -0.042 nan 8.310 nan 0.000 0.501 75 P HA 0.034 nan 4.420 nan 0.000 0.226 75 P C 0.485 177.828 177.300 0.070 0.000 1.153 75 P CA 0.579 63.706 63.100 0.045 0.000 0.777 75 P CB 0.152 31.867 31.700 0.025 0.000 0.794 76 R N -1.604 118.946 120.500 0.083 0.000 2.466 76 R HA 0.108 4.448 4.340 -0.000 0.000 0.279 76 R C 1.576 177.958 176.300 0.137 0.000 0.976 76 R CA -0.493 55.659 56.100 0.087 0.000 1.081 76 R CB -1.041 29.296 30.300 0.063 0.000 1.215 76 R HN 0.204 nan 8.270 nan 0.000 0.546 77 Y N 1.346 121.653 120.300 0.012 0.000 2.053 77 Y HA -0.300 4.250 4.550 -0.000 0.000 0.277 77 Y C 2.019 177.930 175.900 0.018 0.000 1.159 77 Y CA 1.704 59.809 58.100 0.008 0.000 1.125 77 Y CB -0.374 38.089 38.460 0.004 0.000 0.969 77 Y HN -0.199 nan 8.280 nan 0.000 0.492 78 V N 0.682 120.609 119.914 0.021 0.000 2.295 78 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 78 V C 2.349 178.465 176.094 0.038 0.000 1.049 78 V CA 2.249 64.513 62.300 -0.059 0.000 1.024 78 V CB -0.665 31.226 31.823 0.114 0.000 0.648 78 V HN 0.429 nan 8.190 nan 0.000 0.447 79 E N -0.190 120.055 120.200 0.075 0.000 2.070 79 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 79 E C 2.292 178.926 176.600 0.057 0.000 1.004 79 E CA 1.774 58.233 56.400 0.098 0.000 0.805 79 E CB -0.127 29.617 29.700 0.073 0.000 0.744 79 E HN 0.683 nan 8.360 nan 0.000 0.451 80 E N 0.008 120.214 120.200 0.009 0.000 2.077 80 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 80 E C 2.213 178.761 176.600 -0.087 0.000 0.989 80 E CA 1.025 57.419 56.400 -0.009 0.000 0.800 80 E CB 0.062 29.774 29.700 0.020 0.000 0.746 80 E HN 0.080 nan 8.360 nan 0.000 0.452 81 V N 0.381 120.137 119.914 -0.263 0.000 2.343 81 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 81 V C 1.733 177.551 176.094 -0.459 0.000 1.051 81 V CA 1.774 63.802 62.300 -0.454 0.000 1.036 81 V CB -0.493 30.818 31.823 -0.855 0.000 0.654 81 V HN 0.313 nan 8.190 nan 0.000 0.451 82 Y N -0.506 119.789 120.300 -0.009 0.000 2.475 82 Y HA -0.003 4.547 4.550 -0.000 0.000 0.289 82 Y C 2.588 178.543 175.900 0.092 0.000 1.121 82 Y CA 0.998 59.135 58.100 0.062 0.000 1.257 82 Y CB -0.138 38.373 38.460 0.085 0.000 1.026 82 Y HN 0.075 nan 8.280 nan 0.000 0.555 83 R N 0.013 120.596 120.500 0.137 0.000 2.075 83 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 83 R C 1.933 178.293 176.300 0.099 0.000 1.126 83 R CA 1.400 57.571 56.100 0.117 0.000 0.963 83 R CB -0.445 29.904 30.300 0.081 0.000 0.858 83 R HN 0.169 nan 8.270 nan 0.000 0.435 84 V N 1.015 120.962 119.914 0.055 0.000 2.343 84 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 84 V C 2.437 178.591 176.094 0.100 0.000 1.051 84 V CA 1.944 64.272 62.300 0.047 0.000 1.036 84 V CB -0.627 31.205 31.823 0.015 0.000 0.654 84 V HN 0.563 nan 8.190 nan 0.000 0.451 85 A N -0.426 122.474 122.820 0.135 0.000 1.902 85 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 85 A C 2.202 179.944 177.584 0.264 0.000 1.181 85 A CA 1.792 53.992 52.037 0.272 0.000 0.623 85 A CB -0.513 18.743 19.000 0.426 0.000 0.818 85 A HN 0.505 nan 8.150 nan 0.000 0.443 86 L N -0.866 120.494 121.223 0.228 0.000 2.093 86 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 86 L C 2.803 179.760 176.870 0.145 0.000 1.085 86 L CA 1.043 55.985 54.840 0.169 0.000 0.755 86 L CB -0.660 41.491 42.059 0.153 0.000 0.904 86 L HN 0.496 nan 8.230 nan 0.000 0.435 87 G N -0.780 108.113 108.800 0.155 0.000 2.403 87 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 87 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 87 G C 1.465 176.512 174.900 0.244 0.000 1.154 87 G CA 0.105 45.298 45.100 0.155 0.000 0.784 87 G HN 0.202 nan 8.290 nan 0.000 0.538 88 F N 1.740 121.729 119.950 0.065 0.000 2.186 88 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 88 F C 2.407 178.252 175.800 0.074 0.000 1.090 88 F CA 1.215 59.254 58.000 0.065 0.000 1.307 88 F CB -0.197 38.762 39.000 -0.070 0.000 1.019 88 F HN 0.133 nan 8.300 nan 0.000 0.489 89 K N 0.332 120.818 120.400 0.143 0.000 2.057 89 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 89 K C 2.114 178.701 176.600 -0.021 0.000 1.050 89 K CA 1.441 57.714 56.287 -0.024 0.000 0.935 89 K CB -0.422 32.062 32.500 -0.027 0.000 0.715 89 K HN 0.195 nan 8.250 nan 0.000 0.439 90 E N 1.336 121.557 120.200 0.035 0.000 2.110 90 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 90 E C 1.550 178.147 176.600 -0.006 0.000 0.988 90 E CA 1.399 57.801 56.400 0.004 0.000 0.804 90 E CB 0.098 29.817 29.700 0.030 0.000 0.745 90 E HN 0.425 nan 8.360 nan 0.000 0.458 91 E N 0.080 120.322 120.200 0.070 0.000 2.072 91 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 91 E C 2.060 178.632 176.600 -0.048 0.000 0.982 91 E CA 0.915 57.328 56.400 0.022 0.000 0.803 91 E CB -0.122 29.677 29.700 0.165 0.000 0.755 91 E HN 0.290 nan 8.360 nan 0.000 0.453 92 A N 1.494 124.382 122.820 0.113 0.000 1.933 92 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 92 A C 2.093 179.546 177.584 -0.220 0.000 1.175 92 A CA 1.538 53.598 52.037 0.039 0.000 0.628 92 A CB -0.431 18.509 19.000 -0.100 0.000 0.814 92 A HN 0.068 nan 8.150 nan 0.000 0.444 93 R N -0.398 119.925 120.500 -0.296 0.000 2.091 93 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 93 R C 2.359 178.483 176.300 -0.295 0.000 1.136 93 R CA 1.752 57.578 56.100 -0.455 0.000 0.959 93 R CB -0.221 29.884 30.300 -0.326 0.000 0.856 93 R HN 0.523 nan 8.270 nan 0.000 0.437 94 R N -0.519 119.869 120.500 -0.188 0.000 2.090 94 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 94 R C 2.254 178.472 176.300 -0.136 0.000 1.110 94 R CA 1.263 57.282 56.100 -0.135 0.000 0.973 94 R CB -0.148 30.085 30.300 -0.111 0.000 0.869 94 R HN 0.103 nan 8.270 nan 0.000 0.440 95 V N 1.099 120.903 119.914 -0.184 0.000 2.295 95 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 95 V C 2.435 178.499 176.094 -0.051 0.000 1.049 95 V CA 2.046 64.253 62.300 -0.155 0.000 1.024 95 V CB -0.652 31.009 31.823 -0.269 0.000 0.648 95 V HN 0.396 nan 8.190 nan 0.000 0.447 96 A N -0.513 122.260 122.820 -0.080 0.000 1.933 96 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 96 A C 2.161 179.791 177.584 0.078 0.000 1.175 96 A CA 1.841 53.885 52.037 0.012 0.000 0.628 96 A CB -0.443 18.502 19.000 -0.092 0.000 0.814 96 A HN 0.627 nan 8.150 nan 0.000 0.444 97 E N -0.762 119.448 120.200 0.017 0.000 2.072 97 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 97 E C 2.050 178.679 176.600 0.048 0.000 0.985 97 E CA 1.242 57.680 56.400 0.064 0.000 0.801 97 E CB -0.085 29.630 29.700 0.024 0.000 0.750 97 E HN 0.809 nan 8.360 nan 0.000 0.452 98 E N 0.369 120.579 120.200 0.018 0.000 2.107 98 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 98 E C 2.008 178.637 176.600 0.049 0.000 0.982 98 E CA 0.751 57.158 56.400 0.011 0.000 0.809 98 E CB 0.001 29.690 29.700 -0.019 0.000 0.756 98 E HN 0.210 nan 8.360 nan 0.000 0.459 99 A N 1.129 124.016 122.820 0.113 0.000 1.933 99 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 99 A C 1.892 179.639 177.584 0.271 0.000 1.175 99 A CA 1.637 53.831 52.037 0.260 0.000 0.628 99 A CB -0.469 18.699 19.000 0.279 0.000 0.814 99 A HN 0.302 nan 8.150 nan 0.000 0.444 100 E N -0.926 119.380 120.200 0.176 0.000 2.077 100 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 100 E C 2.312 178.976 176.600 0.106 0.000 0.989 100 E CA 1.202 57.689 56.400 0.144 0.000 0.800 100 E CB -0.139 29.626 29.700 0.109 0.000 0.746 100 E HN 0.618 nan 8.360 nan 0.000 0.452 101 R N 1.036 121.576 120.500 0.067 0.000 2.075 101 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 101 R C 2.430 178.725 176.300 -0.009 0.000 1.126 101 R CA 1.314 57.428 56.100 0.024 0.000 0.963 101 R CB -0.020 30.282 30.300 0.004 0.000 0.858 101 R HN -0.017 nan 8.270 nan 0.000 0.435 102 R N -0.663 119.805 120.500 -0.054 0.000 2.075 102 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 102 R C 1.453 177.608 176.300 -0.242 0.000 1.126 102 R CA 1.594 57.566 56.100 -0.213 0.000 0.963 102 R CB -0.116 29.943 30.300 -0.402 0.000 0.858 102 R HN 0.254 nan 8.270 nan 0.000 0.435 103 F N -0.552 119.411 119.950 0.022 0.000 2.656 103 F HA 0.306 4.833 4.527 -0.000 0.000 0.291 103 F C 1.551 177.362 175.800 0.019 0.000 1.122 103 F CA 0.461 58.475 58.000 0.024 0.000 1.427 103 F CB 0.561 39.583 39.000 0.037 0.000 1.125 103 F HN 0.297 nan 8.300 nan 0.000 0.583 104 G N 1.819 110.728 108.800 0.181 0.000 2.203 104 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 104 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 104 G C -0.068 174.889 174.900 0.094 0.000 1.012 104 G CA 0.146 45.308 45.100 0.104 0.000 0.749 104 G HN 0.292 nan 8.290 nan 0.000 0.512 105 L N 0.743 122.037 121.223 0.118 0.000 2.330 105 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 105 L C -1.563 175.340 176.870 0.054 0.000 1.013 105 L CA -2.548 52.336 54.840 0.074 0.000 0.816 105 L CB 1.853 43.949 42.059 0.061 0.000 1.287 105 L HN -0.084 nan 8.230 nan 0.000 0.435 106 P HA 0.088 nan 4.420 nan 0.000 0.268 106 P C -1.128 176.164 177.300 -0.014 0.000 1.205 106 P CA -0.125 62.950 63.100 -0.041 0.000 0.771 106 P CB 1.283 32.953 31.700 -0.049 0.000 0.858 107 L N 3.271 124.423 121.223 -0.119 0.000 2.346 107 L HA 0.592 4.932 4.340 -0.000 0.000 0.276 107 L C -1.015 175.739 176.870 -0.192 0.000 1.006 107 L CA -0.704 54.138 54.840 0.003 0.000 0.817 107 L CB 0.899 43.013 42.059 0.091 0.000 1.272 107 L HN 0.158 nan 8.230 nan 0.000 0.421 108 F N 3.728 123.770 119.950 0.154 0.000 2.594 108 F HA 0.652 5.179 4.527 -0.000 0.000 0.335 108 F C -0.401 175.480 175.800 0.136 0.000 1.058 108 F CA -0.614 57.467 58.000 0.135 0.000 0.981 108 F CB 1.761 40.863 39.000 0.169 0.000 1.289 108 F HN 0.195 nan 8.300 nan 0.000 0.490 109 L N 1.270 122.675 121.223 0.303 0.000 2.341 109 L HA 0.899 5.239 4.340 -0.000 0.000 0.267 109 L C -0.860 176.097 176.870 0.146 0.000 1.009 109 L CA -1.040 53.913 54.840 0.189 0.000 0.819 109 L CB 2.054 44.191 42.059 0.130 0.000 1.323 109 L HN 0.723 nan 8.230 nan 0.000 0.425 110 A N 0.973 123.855 122.820 0.102 0.000 2.455 110 A HA 0.884 5.204 4.320 -0.000 0.000 0.300 110 A C -0.648 176.983 177.584 0.078 0.000 1.040 110 A CA -0.348 51.764 52.037 0.125 0.000 0.697 110 A CB 1.901 21.028 19.000 0.212 0.000 1.265 110 A HN 0.752 nan 8.150 nan 0.000 0.407 111 G N 0.059 108.926 108.800 0.112 0.000 2.682 111 G HA2 0.646 4.606 3.960 -0.000 0.000 0.300 111 G HA3 0.646 4.606 3.960 -0.000 0.000 0.300 111 G C -0.343 174.663 174.900 0.177 0.000 1.391 111 G CA 0.031 45.171 45.100 0.066 0.000 0.990 111 G HN 1.275 nan 8.290 nan 0.000 0.501 112 G N 0.144 109.014 108.800 0.116 0.000 2.417 112 G HA2 0.576 4.536 3.960 -0.000 0.000 0.320 112 G HA3 0.576 4.536 3.960 -0.000 0.000 0.320 112 G C 0.492 175.477 174.900 0.142 0.000 1.204 112 G CA 0.873 46.044 45.100 0.120 0.000 0.923 112 G HN 1.701 nan 8.290 nan 0.000 0.466 113 S N 1.414 117.226 115.700 0.186 0.000 4.150 113 S HA -0.344 4.126 4.470 -0.000 0.000 0.551 113 S C 1.934 176.701 174.600 0.278 0.000 1.874 113 S CA 1.645 60.014 58.200 0.280 0.000 4.241 113 S CB -1.405 61.988 63.200 0.322 0.000 0.292 113 S HN 1.383 nan 8.310 nan 0.000 0.469 114 L N 2.737 124.101 121.223 0.235 0.000 2.129 114 L HA 0.089 4.429 4.340 -0.000 0.000 0.212 114 L C 2.450 179.470 176.870 0.250 0.000 1.087 114 L CA 2.960 57.940 54.840 0.232 0.000 0.757 114 L CB -1.311 40.817 42.059 0.115 0.000 0.896 114 L HN 0.685 nan 8.230 nan 0.000 0.434 115 G N -1.561 107.341 108.800 0.170 0.000 2.422 115 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 115 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 115 G C 1.584 176.515 174.900 0.051 0.000 1.140 115 G CA 0.662 45.791 45.100 0.048 0.000 0.775 115 G HN 0.599 nan 8.290 nan 0.000 0.545 116 A N 0.292 123.205 122.820 0.155 0.000 1.929 116 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 116 A C 2.105 179.857 177.584 0.279 0.000 1.176 116 A CA 1.315 53.452 52.037 0.168 0.000 0.628 116 A CB -0.471 18.666 19.000 0.228 0.000 0.816 116 A HN 0.373 nan 8.150 nan 0.000 0.444 117 F N 0.670 120.743 119.950 0.205 0.000 2.171 117 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 117 F C 2.162 178.047 175.800 0.142 0.000 1.090 117 F CA 1.721 59.849 58.000 0.213 0.000 1.293 117 F CB -0.217 38.910 39.000 0.211 0.000 1.013 117 F HN 0.025 nan 8.300 nan 0.000 0.486 118 V N 0.506 120.454 119.914 0.057 0.000 2.343 118 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 118 V C 2.759 178.727 176.094 -0.209 0.000 1.051 118 V CA 1.712 63.936 62.300 -0.126 0.000 1.036 118 V CB -1.544 30.178 31.823 -0.168 0.000 0.654 118 V HN 0.478 nan 8.190 nan 0.000 0.451 119 A N -1.082 121.639 122.820 -0.166 0.000 1.908 119 A HA -0.286 4.033 4.320 -0.000 0.000 0.218 119 A C 2.144 179.556 177.584 -0.287 0.000 1.181 119 A CA 1.995 53.913 52.037 -0.200 0.000 0.627 119 A CB -0.828 18.065 19.000 -0.178 0.000 0.818 119 A HN 0.660 nan 8.150 nan 0.000 0.445 120 H N -0.368 118.564 119.070 -0.229 0.000 2.353 120 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 120 H C 2.118 177.199 175.328 -0.412 0.000 1.090 120 H CA 1.784 57.664 56.048 -0.279 0.000 1.327 120 H CB -0.280 29.367 29.762 -0.192 0.000 1.383 120 H HN 0.427 nan 8.280 nan 0.000 0.508 121 L N 0.277 121.282 121.223 -0.363 0.000 2.079 121 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 121 L C 2.689 179.413 176.870 -0.243 0.000 1.081 121 L CA 0.765 55.409 54.840 -0.327 0.000 0.752 121 L CB -0.410 41.457 42.059 -0.320 0.000 0.896 121 L HN 0.173 nan 8.230 nan 0.000 0.433 122 L N -0.711 120.373 121.223 -0.230 0.000 2.027 122 L HA -0.228 4.112 4.340 -0.000 0.000 0.206 122 L C 2.515 179.297 176.870 -0.147 0.000 1.074 122 L CA 1.174 55.925 54.840 -0.149 0.000 0.745 122 L CB -0.429 41.558 42.059 -0.120 0.000 0.898 122 L HN 0.235 nan 8.230 nan 0.000 0.433 123 L N -0.306 120.714 121.223 -0.338 0.000 2.042 123 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 123 L C 2.741 179.251 176.870 -0.601 0.000 1.076 123 L CA 1.226 55.715 54.840 -0.585 0.000 0.749 123 L CB -0.744 40.634 42.059 -1.135 0.000 0.893 123 L HN 0.267 nan 8.230 nan 0.000 0.432 124 A N -0.672 121.824 122.820 -0.542 0.000 2.121 124 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 124 A C 1.854 179.378 177.584 -0.100 0.000 1.154 124 A CA 1.135 53.060 52.037 -0.187 0.000 0.679 124 A CB -0.283 18.683 19.000 -0.056 0.000 0.795 124 A HN 0.471 nan 8.150 nan 0.000 0.458 125 E N -1.674 118.457 120.200 -0.115 0.000 2.465 125 E HA 0.312 4.662 4.350 -0.000 0.000 0.195 125 E C 0.935 177.516 176.600 -0.032 0.000 1.028 125 E CA 0.210 56.575 56.400 -0.058 0.000 0.899 125 E CB 0.150 29.817 29.700 -0.056 0.000 1.032 125 E HN 0.664 nan 8.360 nan 0.000 0.468 126 G N 1.657 110.426 108.800 -0.053 0.000 2.175 126 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 126 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 126 G C -0.045 174.850 174.900 -0.010 0.000 0.982 126 G CA -0.224 44.854 45.100 -0.036 0.000 0.641 126 G HN 0.315 nan 8.290 nan 0.000 0.527 127 F N 2.588 122.452 119.950 -0.144 0.000 2.529 127 F HA 0.608 5.135 4.527 -0.000 0.000 0.365 127 F C 0.760 176.475 175.800 -0.143 0.000 1.102 127 F CA -0.884 57.036 58.000 -0.133 0.000 1.271 127 F CB 0.602 39.516 39.000 -0.144 0.000 1.120 127 F HN -0.005 nan 8.300 nan 0.000 0.579 128 R N 6.912 126.841 120.500 -0.950 0.000 2.724 128 R HA 0.281 4.620 4.340 -0.000 0.000 0.284 128 R C -2.523 173.265 176.300 -0.853 0.000 1.481 128 R CA -1.526 54.146 56.100 -0.714 0.000 1.652 128 R CB 0.114 30.179 30.300 -0.391 0.000 1.175 128 R HN 0.468 nan 8.270 nan 0.000 0.613 129 P HA 0.259 nan 4.420 nan 0.000 0.279 129 P C 0.427 177.446 177.300 -0.469 0.000 1.282 129 P CA -0.542 62.188 63.100 -0.616 0.000 0.788 129 P CB 1.331 32.829 31.700 -0.337 0.000 1.139 130 R N -1.124 119.025 120.500 -0.584 0.000 2.275 130 R HA 0.288 4.628 4.340 -0.000 0.000 0.199 130 R C 1.025 177.106 176.300 -0.365 0.000 0.989 130 R CA 0.500 56.236 56.100 -0.608 0.000 1.016 130 R CB -0.499 29.168 30.300 -1.055 0.000 0.918 130 R HN 0.777 nan 8.270 nan 0.000 0.473 131 G N -1.002 107.699 108.800 -0.164 0.000 2.387 131 G HA2 0.353 4.313 3.960 -0.000 0.000 0.294 131 G HA3 0.353 4.313 3.960 -0.000 0.000 0.294 131 G C -1.824 173.249 174.900 0.288 0.000 1.509 131 G CA -0.604 44.618 45.100 0.203 0.000 0.806 131 G HN -0.099 nan 8.290 nan 0.000 0.546 132 V N 0.731 120.789 119.914 0.241 0.000 2.686 132 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 132 V C -0.302 175.775 176.094 -0.029 0.000 1.065 132 V CA -0.638 61.716 62.300 0.091 0.000 0.894 132 V CB 1.742 33.539 31.823 -0.043 0.000 1.004 132 V HN 0.699 nan 8.190 nan 0.000 0.424 133 L N 4.060 125.228 121.223 -0.091 0.000 2.272 133 L HA 0.798 5.138 4.340 -0.000 0.000 0.289 133 L C 0.332 176.970 176.870 -0.387 0.000 1.032 133 L CA -0.484 54.136 54.840 -0.367 0.000 0.810 133 L CB 1.655 43.490 42.059 -0.372 0.000 1.205 133 L HN 0.764 nan 8.230 nan 0.000 0.422 134 A N 4.694 127.186 122.820 -0.546 0.000 2.316 134 A HA 0.668 4.988 4.320 -0.000 0.000 0.324 134 A C -0.866 176.509 177.584 -0.348 0.000 1.375 134 A CA -0.326 51.442 52.037 -0.447 0.000 0.882 134 A CB -0.045 18.445 19.000 -0.851 0.000 1.152 134 A HN 0.514 nan 8.150 nan 0.000 0.512 135 F N 2.514 122.423 119.950 -0.069 0.000 2.404 135 F HA 0.394 4.921 4.527 -0.000 0.000 0.339 135 F C 1.432 177.248 175.800 0.028 0.000 1.105 135 F CA -0.182 57.809 58.000 -0.014 0.000 1.087 135 F CB 1.086 40.051 39.000 -0.059 0.000 1.143 135 F HN 0.661 nan 8.300 nan 0.000 0.491 136 I N 0.786 121.476 120.570 0.201 0.000 6.313 136 I HA -0.246 3.924 4.170 -0.000 0.000 0.126 136 I C -0.124 176.149 176.117 0.260 0.000 1.598 136 I CA 0.738 62.010 61.300 -0.048 0.000 2.457 136 I CB -1.877 35.949 38.000 -0.289 0.000 3.027 136 I HN 0.660 nan 8.210 nan 0.000 0.280 137 G N 0.722 109.828 108.800 0.511 0.000 2.870 137 G HA2 0.782 4.742 3.960 -0.000 0.000 0.299 137 G HA3 0.782 4.742 3.960 -0.000 0.000 0.299 137 G C -1.264 173.991 174.900 0.590 0.000 1.324 137 G CA -0.086 45.335 45.100 0.535 0.000 0.808 137 G HN 0.886 nan 8.290 nan 0.000 0.535 138 S N -2.630 113.371 115.700 0.501 0.000 2.567 138 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 138 S C 0.463 175.183 174.600 0.199 0.000 1.152 138 S CA 0.566 58.947 58.200 0.300 0.000 0.835 138 S CB 1.182 64.524 63.200 0.237 0.000 1.115 138 S HN 1.629 nan 8.310 nan 0.000 0.459 139 G N 1.018 109.676 108.800 -0.237 0.000 3.284 139 G HA2 0.368 4.328 3.960 -0.000 0.000 0.236 139 G HA3 0.368 4.328 3.960 -0.000 0.000 0.236 139 G C -0.460 174.283 174.900 -0.262 0.000 1.158 139 G CA -0.005 44.737 45.100 -0.596 0.000 0.774 139 G HN 0.386 nan 8.290 nan 0.000 0.545 140 F N 0.906 120.925 119.950 0.116 0.000 2.522 140 F HA 0.471 4.998 4.527 -0.000 0.000 0.324 140 F C -1.735 173.947 175.800 -0.197 0.000 1.077 140 F CA -2.463 55.556 58.000 0.031 0.000 0.944 140 F CB 2.425 41.383 39.000 -0.069 0.000 1.175 140 F HN -0.158 nan 8.300 nan 0.000 0.468 144 L N 3.704 124.991 121.223 0.107 0.000 2.361 144 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 144 L C -1.928 174.968 176.870 0.043 0.000 1.113 144 L CA -1.668 53.195 54.840 0.039 0.000 0.849 144 L CB -0.229 41.774 42.059 -0.093 0.000 1.155 144 L HN 0.305 nan 8.230 nan 0.000 0.452 145 P HA 0.125 nan 4.420 nan 0.000 0.274 145 P C -0.670 176.647 177.300 0.027 0.000 1.231 145 P CA -0.671 62.461 63.100 0.053 0.000 0.790 145 P CB 0.516 32.260 31.700 0.074 0.000 0.951 146 Q N 0.941 120.750 119.800 0.015 0.000 2.330 146 Q HA 0.357 4.697 4.340 -0.000 0.000 0.279 146 Q C 1.172 177.176 176.000 0.007 0.000 1.024 146 Q CA 1.768 57.574 55.803 0.005 0.000 0.900 146 Q CB -0.348 28.390 28.738 0.001 0.000 1.221 146 Q HN 0.772 nan 8.270 nan 0.000 0.396 147 G N 2.436 111.238 108.800 0.004 0.000 2.195 147 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.224 147 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.224 147 G C -0.287 174.622 174.900 0.014 0.000 0.990 147 G CA -0.027 45.077 45.100 0.005 0.000 0.639 147 G HN 0.562 nan 8.290 nan 0.000 0.514 148 Q N 0.207 120.018 119.800 0.018 0.000 2.293 148 Q HA 0.559 4.899 4.340 -0.000 0.000 0.251 148 Q C 0.079 176.082 176.000 0.004 0.000 0.930 148 Q CA -0.160 55.659 55.803 0.027 0.000 0.893 148 Q CB 2.045 30.804 28.738 0.035 0.000 1.215 148 Q HN 0.307 nan 8.270 nan 0.000 0.425 149 V N 2.735 122.657 119.914 0.013 0.000 2.357 149 V HA 0.338 4.458 4.120 -0.000 0.000 0.284 149 V C -0.340 175.756 176.094 0.003 0.000 1.018 149 V CA -0.633 61.670 62.300 0.004 0.000 0.841 149 V CB 1.800 33.630 31.823 0.012 0.000 0.991 149 V HN 0.455 nan 8.190 nan 0.000 0.437 150 V N 4.800 124.703 119.914 -0.018 0.000 2.380 150 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 150 V C 0.362 176.451 176.094 -0.008 0.000 1.015 150 V CA -0.266 62.023 62.300 -0.018 0.000 0.834 150 V CB 1.286 33.060 31.823 -0.082 0.000 1.009 150 V HN 0.977 nan 8.190 nan 0.000 0.428 151 E N 1.493 121.701 120.200 0.014 0.000 2.508 151 E HA 0.089 4.439 4.350 -0.000 0.000 0.217 151 E C 0.152 176.771 176.600 0.031 0.000 0.896 151 E CA -0.230 56.181 56.400 0.018 0.000 1.118 151 E CB 0.802 30.512 29.700 0.017 0.000 1.133 151 E HN 0.816 nan 8.360 nan 0.000 0.526 152 D N 1.898 122.324 120.400 0.044 0.000 2.487 152 D HA -0.028 4.612 4.640 -0.000 0.000 0.243 152 D C -1.660 174.677 176.300 0.062 0.000 1.154 152 D CA -1.335 52.699 54.000 0.057 0.000 0.876 152 D CB 1.161 42.007 40.800 0.076 0.000 1.161 152 D HN -0.178 nan 8.370 nan 0.000 0.478 153 P HA -0.046 nan 4.420 nan 0.000 0.216 153 P C 1.311 178.653 177.300 0.070 0.000 1.153 153 P CA 1.025 64.158 63.100 0.055 0.000 0.848 153 P CB 0.111 31.838 31.700 0.044 0.000 0.787 154 G N -0.502 108.344 108.800 0.077 0.000 2.408 154 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 154 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 154 G C 1.567 176.537 174.900 0.117 0.000 1.150 154 G CA 0.575 45.728 45.100 0.088 0.000 0.776 154 G HN 0.162 nan 8.290 nan 0.000 0.542 155 V N 0.793 120.789 119.914 0.138 0.000 2.379 155 V HA -0.028 4.091 4.120 -0.000 0.000 0.245 155 V C 2.852 179.070 176.094 0.207 0.000 1.044 155 V CA 1.057 63.472 62.300 0.191 0.000 1.036 155 V CB -0.348 31.608 31.823 0.222 0.000 0.664 155 V HN 0.321 nan 8.190 nan 0.000 0.453 156 L N 0.384 121.694 121.223 0.144 0.000 2.127 156 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 156 L C 2.663 179.625 176.870 0.153 0.000 1.089 156 L CA 1.503 56.425 54.840 0.138 0.000 0.757 156 L CB -0.716 41.386 42.059 0.072 0.000 0.899 156 L HN 0.369 nan 8.230 nan 0.000 0.434 157 A N -0.087 122.800 122.820 0.112 0.000 1.969 157 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 157 A C 2.232 179.859 177.584 0.071 0.000 1.169 157 A CA 1.122 53.209 52.037 0.083 0.000 0.635 157 A CB -0.501 18.537 19.000 0.063 0.000 0.810 157 A HN 0.373 nan 8.150 nan 0.000 0.445 158 L N -2.322 118.942 121.223 0.068 0.000 2.093 158 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 158 L C 2.478 179.278 176.870 -0.117 0.000 1.085 158 L CA 1.295 56.126 54.840 -0.015 0.000 0.755 158 L CB -0.618 41.402 42.059 -0.064 0.000 0.904 158 L HN 0.437 nan 8.230 nan 0.000 0.435 159 Y N -0.228 120.053 120.300 -0.032 0.000 2.263 159 Y HA -0.241 4.309 4.550 -0.000 0.000 0.292 159 Y C 2.816 178.734 175.900 0.029 0.000 1.130 159 Y CA 1.263 59.356 58.100 -0.012 0.000 1.179 159 Y CB -0.223 38.220 38.460 -0.028 0.000 0.998 159 Y HN 0.150 nan 8.280 nan 0.000 0.532 160 Q N 0.890 120.783 119.800 0.155 0.000 2.124 160 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 160 Q C 0.053 176.097 176.000 0.074 0.000 0.977 160 Q CA 1.359 57.224 55.803 0.104 0.000 0.850 160 Q CB 0.000 28.787 28.738 0.081 0.000 0.901 160 Q HN 0.255 nan 8.270 nan 0.000 0.429 161 A N 0.565 123.413 122.820 0.047 0.000 3.007 161 A HA 0.491 4.811 4.320 -0.000 0.000 0.314 161 A C -2.702 174.869 177.584 -0.022 0.000 1.153 161 A CA -1.351 50.699 52.037 0.022 0.000 0.780 161 A CB 0.692 19.703 19.000 0.019 0.000 1.258 161 A HN 0.105 nan 8.150 nan 0.000 0.460 162 P HA 0.111 nan 4.420 nan 0.000 0.268 162 P C -1.642 175.533 177.300 -0.209 0.000 1.208 162 P CA -0.918 62.089 63.100 -0.154 0.000 0.777 162 P CB 0.709 32.233 31.700 -0.294 0.000 0.875 163 P HA -0.239 nan 4.420 nan 0.000 0.216 163 P C 1.004 178.278 177.300 -0.043 0.000 1.153 163 P CA 1.843 64.875 63.100 -0.114 0.000 0.858 163 P CB -0.402 31.178 31.700 -0.201 0.000 0.789 164 A N 0.030 122.669 122.820 -0.302 0.000 2.178 164 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 164 A C 2.050 179.458 177.584 -0.293 0.000 1.157 164 A CA 2.029 53.856 52.037 -0.349 0.000 0.689 164 A CB -1.732 16.847 19.000 -0.703 0.000 0.787 164 A HN 0.425 nan 8.150 nan 0.000 0.465 165 T N -3.804 110.603 114.554 -0.244 0.000 3.129 165 T HA 0.152 4.502 4.350 -0.000 0.000 0.251 165 T C 1.029 175.686 174.700 -0.073 0.000 1.117 165 T CA 0.105 62.159 62.100 -0.076 0.000 1.034 165 T CB -0.170 68.694 68.868 -0.006 0.000 0.968 165 T HN 0.436 nan 8.240 nan 0.000 0.526 166 R N 0.660 121.106 120.500 -0.090 0.000 2.935 166 R HA 0.343 4.682 4.340 -0.000 0.000 0.354 166 R C 1.938 178.131 176.300 -0.179 0.000 1.206 166 R CA -0.116 55.937 56.100 -0.078 0.000 1.082 166 R CB 0.134 30.453 30.300 0.031 0.000 1.431 166 R HN 0.438 nan 8.270 nan 0.000 0.582 167 G N 1.968 110.470 108.800 -0.497 0.000 2.485 167 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.221 167 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.221 167 G C 1.421 175.938 174.900 -0.639 0.000 1.115 167 G CA 0.652 45.308 45.100 -0.741 0.000 0.751 167 G HN 0.422 nan 8.290 nan 0.000 0.567 168 E N 1.132 120.851 120.200 -0.802 0.000 2.265 168 E HA 0.008 4.358 4.350 -0.000 0.000 0.196 168 E C 2.267 178.807 176.600 -0.099 0.000 0.996 168 E CA 1.076 57.288 56.400 -0.314 0.000 0.832 168 E CB -0.551 29.057 29.700 -0.153 0.000 0.756 168 E HN 0.375 nan 8.360 nan 0.000 0.491 169 A N 0.158 122.964 122.820 -0.024 0.000 2.169 169 A HA 0.061 4.381 4.320 -0.000 0.000 0.212 169 A C 1.552 179.202 177.584 0.109 0.000 1.153 169 A CA -0.042 52.022 52.037 0.046 0.000 0.756 169 A CB -0.704 18.324 19.000 0.047 0.000 0.813 169 A HN 0.300 nan 8.150 nan 0.000 0.471 170 Y N -0.458 119.770 120.300 -0.120 0.000 2.571 170 Y HA 0.136 4.686 4.550 -0.000 0.000 0.294 170 Y C 2.012 177.803 175.900 -0.181 0.000 1.141 170 Y CA 0.258 58.298 58.100 -0.100 0.000 1.308 170 Y CB 0.081 38.553 38.460 0.019 0.000 1.002 170 Y HN 0.476 nan 8.280 nan 0.000 0.551 171 G N 0.498 109.265 108.800 -0.055 0.000 2.233 171 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.270 171 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.270 171 G C 1.075 175.832 174.900 -0.238 0.000 1.011 171 G CA 0.358 45.377 45.100 -0.135 0.000 0.762 171 G HN 0.960 nan 8.290 nan 0.000 0.511 172 G N -2.348 106.177 108.800 -0.459 0.000 2.233 172 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.270 172 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.270 172 G C 0.585 175.275 174.900 -0.349 0.000 1.011 172 G CA 0.576 45.243 45.100 -0.721 0.000 0.762 172 G HN 1.673 nan 8.290 nan 0.000 0.511 173 V N 1.500 121.316 119.914 -0.162 0.000 2.540 173 V HA 0.175 4.295 4.120 -0.000 0.000 0.297 173 V C -1.096 175.017 176.094 0.031 0.000 1.024 173 V CA -0.596 61.643 62.300 -0.102 0.000 1.105 173 V CB 0.815 32.581 31.823 -0.096 0.000 0.938 173 V HN 0.191 nan 8.190 nan 0.000 0.482 174 P HA 0.121 nan 4.420 nan 0.000 0.262 174 P C -0.810 176.565 177.300 0.125 0.000 1.182 174 P CA 0.150 63.075 63.100 -0.292 0.000 0.761 174 P CB 0.355 31.243 31.700 -1.352 0.000 0.795 175 L N 5.219 126.578 121.223 0.227 0.000 2.470 175 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 175 L C -1.874 174.885 176.870 -0.186 0.000 0.964 175 L CA -0.828 54.022 54.840 0.017 0.000 0.839 175 L CB 1.892 43.924 42.059 -0.046 0.000 1.276 175 L HN 0.105 nan 8.230 nan 0.000 0.403 176 L N 4.854 125.736 121.223 -0.569 0.000 2.349 176 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 176 L C -1.121 175.471 176.870 -0.463 0.000 0.996 176 L CA -0.054 54.348 54.840 -0.729 0.000 0.825 176 L CB 1.133 42.258 42.059 -1.557 0.000 1.243 176 L HN 0.619 nan 8.230 nan 0.000 0.412 177 H N 5.524 124.457 119.070 -0.228 0.000 2.489 177 H HA 0.510 5.066 4.556 -0.000 0.000 0.322 177 H C -1.164 174.136 175.328 -0.048 0.000 1.091 177 H CA -0.241 55.749 56.048 -0.097 0.000 1.291 177 H CB 1.642 31.404 29.762 0.000 0.000 1.436 177 H HN 0.506 nan 8.280 nan 0.000 0.480 178 L N 4.060 125.318 121.223 0.060 0.000 2.356 178 L HA 0.313 4.653 4.340 -0.000 0.000 0.277 178 L C -0.338 176.717 176.870 0.308 0.000 0.996 178 L CA -0.283 54.674 54.840 0.195 0.000 0.822 178 L CB 1.688 43.789 42.059 0.069 0.000 1.256 178 L HN 0.621 nan 8.230 nan 0.000 0.413 179 H N 0.451 119.616 119.070 0.159 0.000 3.016 179 H HA 0.741 5.297 4.556 -0.000 0.000 0.362 179 H C -0.426 174.927 175.328 0.041 0.000 1.233 179 H CA -0.483 55.633 56.048 0.114 0.000 1.124 179 H CB 2.159 31.972 29.762 0.085 0.000 1.850 179 H HN 0.665 nan 8.280 nan 0.000 0.549 180 G N 0.059 108.854 108.800 -0.009 0.000 2.356 180 G HA2 0.336 4.296 3.960 -0.000 0.000 0.322 180 G HA3 0.336 4.296 3.960 -0.000 0.000 0.322 180 G C 0.764 175.708 174.900 0.073 0.000 1.125 180 G CA -0.005 45.101 45.100 0.008 0.000 0.885 180 G HN 0.686 nan 8.290 nan 0.000 0.467 181 S N 1.931 117.642 115.700 0.019 0.000 2.442 181 S HA -0.070 4.400 4.470 -0.000 0.000 0.236 181 S C 1.482 176.069 174.600 -0.022 0.000 1.007 181 S CA 0.510 58.717 58.200 0.013 0.000 0.965 181 S CB 0.039 63.227 63.200 -0.020 0.000 0.773 181 S HN 0.403 nan 8.310 nan 0.000 0.504 182 R N 1.754 122.212 120.500 -0.070 0.000 2.586 182 R HA 0.334 4.674 4.340 -0.000 0.000 0.306 182 R C -0.518 175.522 176.300 -0.432 0.000 1.079 182 R CA -0.236 55.738 56.100 -0.210 0.000 1.083 182 R CB -0.865 29.370 30.300 -0.109 0.000 1.306 182 R HN 0.459 nan 8.270 nan 0.000 0.567 183 D N 0.733 121.007 120.400 -0.210 0.000 2.383 183 D HA -0.034 4.606 4.640 -0.000 0.000 0.252 183 D C 0.543 176.692 176.300 -0.252 0.000 1.166 183 D CA 0.286 54.197 54.000 -0.148 0.000 0.879 183 D CB 0.674 41.497 40.800 0.037 0.000 1.164 183 D HN 0.229 nan 8.370 nan 0.000 0.462 184 H N 4.128 123.233 119.070 0.058 0.000 2.586 184 H HA 0.091 4.647 4.556 -0.000 0.000 0.273 184 H C 1.217 176.533 175.328 -0.020 0.000 0.997 184 H CA -0.157 55.907 56.048 0.026 0.000 1.177 184 H CB 1.076 30.850 29.762 0.020 0.000 1.471 184 H HN 0.420 nan 8.280 nan 0.000 0.538 185 I N 0.542 121.090 120.570 -0.036 0.000 2.556 185 I HA -0.017 4.153 4.170 -0.000 0.000 0.251 185 I C 0.749 176.798 176.117 -0.113 0.000 1.105 185 I CA 0.686 61.874 61.300 -0.186 0.000 1.436 185 I CB 0.198 37.798 38.000 -0.666 0.000 1.139 185 I HN -0.156 nan 8.210 nan 0.000 0.438 186 V N 3.648 123.535 119.914 -0.045 0.000 2.340 186 V HA 0.299 4.419 4.120 -0.000 0.000 0.277 186 V C -2.402 173.840 176.094 0.246 0.000 1.017 186 V CA -1.572 60.818 62.300 0.151 0.000 0.820 186 V CB 1.221 33.235 31.823 0.318 0.000 1.028 186 V HN 0.030 nan 8.190 nan 0.000 0.436 187 P HA 0.039 nan 4.420 nan 0.000 0.266 187 P C 0.931 178.263 177.300 0.053 0.000 1.195 187 P CA -0.140 63.020 63.100 0.099 0.000 0.768 187 P CB 0.837 32.565 31.700 0.047 0.000 0.838 188 L N 4.225 125.464 121.223 0.027 0.000 2.129 188 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 188 L C 2.074 178.828 176.870 -0.194 0.000 1.087 188 L CA 2.409 57.154 54.840 -0.159 0.000 0.757 188 L CB -1.367 40.664 42.059 -0.047 0.000 0.896 188 L HN 0.436 nan 8.230 nan 0.000 0.434 189 A N -0.793 121.963 122.820 -0.106 0.000 2.019 189 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 189 A C 1.629 179.128 177.584 -0.141 0.000 1.164 189 A CA 0.836 52.806 52.037 -0.111 0.000 0.644 189 A CB -0.438 18.516 19.000 -0.077 0.000 0.805 189 A HN 0.379 nan 8.150 nan 0.000 0.449 193 K N 0.421 120.743 120.400 -0.130 0.000 2.097 193 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 193 K C 1.347 177.986 176.600 0.065 0.000 1.049 193 K CA 1.933 58.148 56.287 -0.120 0.000 0.933 193 K CB -0.155 32.153 32.500 -0.320 0.000 0.717 193 K HN 0.200 nan 8.250 nan 0.000 0.442 194 T N 1.854 116.462 114.554 0.090 0.000 2.708 194 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 194 T C 1.758 176.451 174.700 -0.011 0.000 1.037 194 T CA 1.293 63.457 62.100 0.107 0.000 1.146 194 T CB -0.093 68.687 68.868 -0.148 0.000 0.865 194 T HN 0.170 nan 8.240 nan 0.000 0.435 195 L N 0.715 121.881 121.223 -0.095 0.000 2.093 195 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 195 L C 2.779 179.627 176.870 -0.036 0.000 1.085 195 L CA 1.194 55.983 54.840 -0.084 0.000 0.755 195 L CB -0.573 41.427 42.059 -0.100 0.000 0.904 195 L HN 0.220 nan 8.230 nan 0.000 0.435 196 E N 0.917 121.105 120.200 -0.021 0.000 2.118 196 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 196 E C 2.093 178.712 176.600 0.032 0.000 0.992 196 E CA 1.612 58.010 56.400 -0.004 0.000 0.804 196 E CB -0.052 29.639 29.700 -0.017 0.000 0.741 196 E HN 0.379 nan 8.360 nan 0.000 0.458 197 A N -0.126 122.737 122.820 0.072 0.000 1.929 197 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 197 A C 2.185 179.830 177.584 0.101 0.000 1.176 197 A CA 1.059 53.159 52.037 0.106 0.000 0.628 197 A CB -0.366 18.733 19.000 0.165 0.000 0.816 197 A HN 0.318 nan 8.150 nan 0.000 0.444 198 L N -1.535 119.714 121.223 0.043 0.000 2.307 198 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 198 L C 2.605 179.569 176.870 0.156 0.000 1.099 198 L CA 0.354 55.235 54.840 0.069 0.000 0.816 198 L CB -0.414 41.578 42.059 -0.111 0.000 0.952 198 L HN 0.298 nan 8.230 nan 0.000 0.455 199 R N 0.674 121.210 120.500 0.060 0.000 2.134 199 R HA -0.191 4.149 4.340 -0.000 0.000 0.248 199 R C -0.445 175.902 176.300 0.078 0.000 1.143 199 R CA 2.020 58.159 56.100 0.065 0.000 0.957 199 R CB -1.626 28.686 30.300 0.019 0.000 0.867 199 R HN 0.347 nan 8.270 nan 0.000 0.441 200 P HA -0.126 nan 4.420 nan 0.000 0.225 200 P C 0.271 177.447 177.300 -0.207 0.000 1.148 200 P CA 1.447 64.463 63.100 -0.141 0.000 0.779 200 P CB 0.015 31.565 31.700 -0.250 0.000 0.780 201 H N -2.989 116.120 119.070 0.065 0.000 2.551 201 H HA 0.179 4.735 4.556 -0.000 0.000 0.271 201 H C -0.149 175.152 175.328 -0.045 0.000 0.984 201 H CA -0.022 56.031 56.048 0.008 0.000 1.164 201 H CB 0.014 29.762 29.762 -0.023 0.000 1.437 201 H HN 0.182 nan 8.280 nan 0.000 0.550 202 Y N 1.793 122.130 120.300 0.061 0.000 2.328 202 Y HA 0.293 4.843 4.550 -0.000 0.000 0.337 202 Y C -1.886 174.041 175.900 0.045 0.000 0.966 202 Y CA -2.581 55.550 58.100 0.052 0.000 1.136 202 Y CB 1.262 39.753 38.460 0.051 0.000 1.170 202 Y HN 0.007 nan 8.280 nan 0.000 0.470 203 P HA -0.018 nan 4.420 nan 0.000 0.269 203 P C -0.570 176.826 177.300 0.160 0.000 1.215 203 P CA -0.435 62.720 63.100 0.091 0.000 0.780 203 P CB 0.513 32.245 31.700 0.053 0.000 0.898 204 E N 1.302 121.580 120.200 0.130 0.000 2.652 204 E HA 0.029 4.379 4.350 -0.000 0.000 0.255 204 E C 0.972 177.688 176.600 0.192 0.000 0.952 204 E CA 0.932 57.416 56.400 0.139 0.000 0.947 204 E CB -0.751 29.009 29.700 0.101 0.000 0.912 204 E HN 0.750 nan 8.360 nan 0.000 0.489 205 G N 4.715 113.640 108.800 0.210 0.000 2.199 205 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.254 205 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.254 205 G C 0.978 176.137 174.900 0.433 0.000 0.982 205 G CA 0.479 45.742 45.100 0.272 0.000 0.632 205 G HN 0.652 nan 8.290 nan 0.000 0.529 206 R N -1.011 119.728 120.500 0.398 0.000 2.210 206 R HA 0.390 4.729 4.340 -0.000 0.000 0.203 206 R C 0.727 177.253 176.300 0.377 0.000 1.010 206 R CA 0.477 56.816 56.100 0.399 0.000 1.008 206 R CB 0.244 30.707 30.300 0.272 0.000 0.923 206 R HN 0.386 nan 8.270 nan 0.000 0.469 207 L N 0.293 121.677 121.223 0.269 0.000 2.329 207 L HA 0.652 4.992 4.340 -0.000 0.000 0.279 207 L C -1.053 175.870 176.870 0.088 0.000 1.014 207 L CA -0.500 54.336 54.840 -0.007 0.000 0.814 207 L CB 1.743 43.635 42.059 -0.277 0.000 1.257 207 L HN 0.013 nan 8.230 nan 0.000 0.424 208 A N 4.689 127.539 122.820 0.050 0.000 2.602 208 A HA 0.960 5.280 4.320 -0.000 0.000 0.290 208 A C -1.504 176.085 177.584 0.009 0.000 1.114 208 A CA -0.796 51.282 52.037 0.068 0.000 0.683 208 A CB 1.643 20.747 19.000 0.173 0.000 1.281 208 A HN 0.773 nan 8.150 nan 0.000 0.416 209 R N -0.573 119.953 120.500 0.044 0.000 2.698 209 R HA 0.802 5.142 4.340 -0.000 0.000 0.275 209 R C -1.886 174.491 176.300 0.128 0.000 1.001 209 R CA -0.567 55.571 56.100 0.063 0.000 0.896 209 R CB 1.613 31.932 30.300 0.030 0.000 1.218 209 R HN 0.837 nan 8.270 nan 0.000 0.462 210 F N 1.836 121.780 119.950 -0.010 0.000 2.539 210 F HA 0.579 5.106 4.527 0.000 0.000 0.318 210 F C -1.697 174.130 175.800 0.044 0.000 1.135 210 F CA -0.795 57.208 58.000 0.005 0.000 0.915 210 F CB 2.118 41.109 39.000 -0.016 0.000 1.176 210 F HN 0.299 nan 8.300 nan 0.000 0.440 211 V N 5.490 124.997 119.914 -0.679 0.000 2.487 211 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 211 V C -0.688 174.954 176.094 -0.753 0.000 1.028 211 V CA -0.857 61.143 62.300 -0.501 0.000 0.860 211 V CB 1.705 33.401 31.823 -0.211 0.000 0.991 211 V HN 0.770 nan 8.190 nan 0.000 0.427 212 E N 2.973 122.884 120.200 -0.483 0.000 2.115 212 E HA 0.328 4.678 4.350 -0.000 0.000 0.282 212 E C -0.509 176.013 176.600 -0.129 0.000 0.987 212 E CA -0.628 55.603 56.400 -0.283 0.000 0.797 212 E CB 1.030 30.703 29.700 -0.045 0.000 1.086 212 E HN 0.675 nan 8.360 nan 0.000 0.397 213 E N 2.664 122.799 120.200 -0.109 0.000 2.366 213 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 213 E C 0.766 177.350 176.600 -0.026 0.000 1.015 213 E CA 1.523 57.888 56.400 -0.059 0.000 0.906 213 E CB 0.788 30.458 29.700 -0.050 0.000 0.979 213 E HN 0.773 nan 8.360 nan 0.000 0.443 214 G N 2.631 111.420 108.800 -0.017 0.000 2.241 214 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 214 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 214 G C 0.466 175.366 174.900 0.001 0.000 0.998 214 G CA 0.081 45.181 45.100 -0.001 0.000 0.621 214 G HN 0.899 nan 8.290 nan 0.000 0.519 215 A N 0.456 123.274 122.820 -0.003 0.000 2.351 215 A HA 0.796 5.116 4.320 -0.000 0.000 0.257 215 A C 1.148 178.724 177.584 -0.013 0.000 1.087 215 A CA 1.249 53.288 52.037 0.004 0.000 0.798 215 A CB 0.642 19.651 19.000 0.016 0.000 1.033 215 A HN 1.703 nan 8.150 nan 0.000 0.488 216 G N -1.163 107.635 108.800 -0.003 0.000 3.099 216 G HA2 0.392 4.352 3.960 -0.000 0.000 0.151 216 G HA3 0.392 4.352 3.960 -0.000 0.000 0.151 216 G C -0.321 174.590 174.900 0.019 0.000 1.265 216 G CA -0.262 44.834 45.100 -0.006 0.000 0.981 216 G HN 0.852 nan 8.290 nan 0.000 0.601 217 H N 0.670 119.714 119.070 -0.042 0.000 2.966 217 H HA 0.433 4.989 4.556 -0.000 0.000 0.217 217 H C -0.055 175.270 175.328 -0.005 0.000 1.906 217 H CA 0.318 56.345 56.048 -0.035 0.000 1.351 217 H CB -0.935 28.834 29.762 0.012 0.000 1.722 217 H HN 0.452 nan 8.280 nan 0.000 0.562 218 T N -0.191 114.292 114.554 -0.118 0.000 2.916 218 T HA 0.235 4.585 4.350 -0.000 0.000 0.298 218 T C -0.400 174.224 174.700 -0.126 0.000 1.031 218 T CA -1.063 60.972 62.100 -0.110 0.000 0.993 218 T CB 1.387 70.238 68.868 -0.029 0.000 1.045 218 T HN 0.300 nan 8.240 nan 0.000 0.454 219 L N 4.348 125.464 121.223 -0.179 0.000 2.363 219 L HA 0.372 4.712 4.340 -0.000 0.000 0.286 219 L C 0.838 177.616 176.870 -0.154 0.000 1.106 219 L CA -0.307 54.401 54.840 -0.220 0.000 0.859 219 L CB 0.034 41.818 42.059 -0.458 0.000 1.223 219 L HN 1.076 nan 8.230 nan 0.000 0.446 220 T N 1.675 116.204 114.554 -0.041 0.000 2.849 220 T HA 0.334 4.684 4.350 -0.000 0.000 0.284 220 T C -1.444 173.253 174.700 -0.005 0.000 1.004 220 T CA -1.472 60.624 62.100 -0.007 0.000 1.021 220 T CB 1.001 69.902 68.868 0.055 0.000 1.013 220 T HN 0.428 nan 8.240 nan 0.000 0.527 221 P HA 0.020 nan 4.420 nan 0.000 0.220 221 P C 0.967 178.290 177.300 0.038 0.000 1.148 221 P CA 0.222 63.327 63.100 0.007 0.000 0.803 221 P CB -0.079 31.625 31.700 0.008 0.000 0.782 225 R N 1.059 121.609 120.500 0.083 0.000 2.075 225 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 225 R C 1.786 178.028 176.300 -0.098 0.000 1.126 225 R CA 2.343 58.434 56.100 -0.015 0.000 0.963 225 R CB -0.849 29.434 30.300 -0.029 0.000 0.858 225 R HN 0.344 nan 8.270 nan 0.000 0.435 226 V N -0.239 119.566 119.914 -0.181 0.000 2.343 226 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 226 V C 2.222 178.223 176.094 -0.155 0.000 1.051 226 V CA 2.080 64.201 62.300 -0.298 0.000 1.036 226 V CB -1.019 30.336 31.823 -0.780 0.000 0.654 226 V HN 0.604 nan 8.190 nan 0.000 0.451 227 G N -0.238 108.527 108.800 -0.057 0.000 2.422 227 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 227 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 227 G C 1.570 176.443 174.900 -0.044 0.000 1.146 227 G CA 1.100 46.200 45.100 0.001 0.000 0.769 227 G HN 0.449 nan 8.290 nan 0.000 0.547 228 L N 1.344 122.421 121.223 -0.243 0.000 2.056 228 L HA 0.222 4.562 4.340 -0.000 0.000 0.207 228 L C 3.004 179.687 176.870 -0.310 0.000 1.078 228 L CA 2.049 56.501 54.840 -0.648 0.000 0.749 228 L CB -0.768 40.788 42.059 -0.839 0.000 0.901 228 L HN 0.213 nan 8.230 nan 0.000 0.433 229 A N -0.953 121.770 122.820 -0.163 0.000 1.940 229 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 229 A C 2.280 179.865 177.584 0.001 0.000 1.176 229 A CA 1.888 53.880 52.037 -0.077 0.000 0.631 229 A CB -1.182 17.779 19.000 -0.066 0.000 0.814 229 A HN 0.560 nan 8.150 nan 0.000 0.446 230 F N 0.485 120.375 119.950 -0.100 0.000 2.146 230 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 230 F C 1.912 177.768 175.800 0.093 0.000 1.096 230 F CA 1.630 59.642 58.000 0.020 0.000 1.275 230 F CB -0.176 38.837 39.000 0.021 0.000 1.008 230 F HN 0.134 nan 8.300 nan 0.000 0.480 231 L N -0.081 121.148 121.223 0.010 0.000 2.056 231 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 231 L C 2.349 179.104 176.870 -0.191 0.000 1.078 231 L CA 1.605 56.264 54.840 -0.302 0.000 0.749 231 L CB -0.780 40.834 42.059 -0.741 0.000 0.901 231 L HN 0.184 nan 8.230 nan 0.000 0.433 232 E N -0.879 119.278 120.200 -0.072 0.000 2.106 232 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 232 E C 2.001 178.569 176.600 -0.053 0.000 0.984 232 E CA 1.134 57.541 56.400 0.013 0.000 0.806 232 E CB -0.170 29.538 29.700 0.013 0.000 0.750 232 E HN 0.500 nan 8.360 nan 0.000 0.458 233 H N -0.340 118.602 119.070 -0.213 0.000 2.319 233 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 233 H C 1.508 176.579 175.328 -0.429 0.000 1.097 233 H CA 2.081 57.903 56.048 -0.377 0.000 1.285 233 H CB -0.264 29.160 29.762 -0.564 0.000 1.368 233 H HN 0.192 nan 8.280 nan 0.000 0.495 234 W N -0.519 120.668 121.300 -0.188 0.000 2.518 234 W HA -0.004 4.656 4.660 -0.000 0.000 0.273 234 W C 2.164 178.717 176.519 0.057 0.000 1.247 234 W CA 0.313 57.590 57.345 -0.113 0.000 1.288 234 W CB -0.045 29.412 29.460 -0.006 0.000 1.107 234 W HN 0.266 nan 8.180 nan 0.000 0.586 235 L N 0.784 122.191 121.223 0.306 0.000 2.093 235 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 235 L C 1.690 178.615 176.870 0.091 0.000 1.085 235 L CA 2.051 57.086 54.840 0.325 0.000 0.755 235 L CB -0.545 41.662 42.059 0.247 0.000 0.904 235 L HN -0.038 nan 8.230 nan 0.000 0.435 236 E N -0.051 120.124 120.200 -0.042 0.000 2.478 236 E HA 0.214 4.564 4.350 -0.000 0.000 0.194 236 E C 0.731 177.234 176.600 -0.162 0.000 1.045 236 E CA 0.277 56.617 56.400 -0.100 0.000 0.868 236 E CB 0.003 29.630 29.700 -0.121 0.000 0.885 236 E HN 0.518 nan 8.360 nan 0.000 0.505 237 A N 2.246 124.921 122.820 -0.242 0.000 2.491 237 A HA 0.168 4.488 4.320 -0.000 0.000 0.261 237 A C 0.168 177.691 177.584 -0.101 0.000 1.101 237 A CA -0.038 51.834 52.037 -0.275 0.000 0.772 237 A CB -0.078 18.669 19.000 -0.420 0.000 1.043 237 A HN 0.220 nan 8.150 nan 0.000 0.501 238 R N 0.000 120.447 120.500 -0.089 0.000 2.786 238 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 238 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 238 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535