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 2r0w_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPLTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.011 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 2 V N 2.310 122.220 119.914 -0.007 0.000 2.356 2 V HA 0.233 4.382 4.120 0.049 0.000 0.258 2 V C 0.471 176.561 176.094 -0.007 0.000 1.065 2 V CA -0.605 61.698 62.300 0.004 0.000 0.935 2 V CB -0.300 31.548 31.823 0.041 0.000 1.061 2 V HN 0.388 nan 8.190 nan 0.000 0.484 3 L N 3.776 125.003 121.223 0.006 0.000 2.397 3 L HA 0.638 5.008 4.340 0.049 0.000 0.271 3 L C -0.121 176.762 176.870 0.021 0.000 1.148 3 L CA 0.265 55.113 54.840 0.014 0.000 0.825 3 L CB 0.419 42.491 42.059 0.022 0.000 1.117 3 L HN 0.326 nan 8.230 nan 0.000 0.456 4 M N 2.836 122.452 119.600 0.025 0.000 2.078 4 M HA 0.319 4.828 4.480 0.049 0.000 0.320 4 M C -0.656 175.680 176.300 0.060 0.000 0.969 4 M CA -0.181 55.138 55.300 0.031 0.000 0.929 4 M CB 1.088 33.681 32.600 -0.011 0.000 1.504 4 M HN 0.699 nan 8.290 nan 0.000 0.419 5 T N 3.559 118.155 114.554 0.069 0.000 2.929 5 T HA 0.354 4.734 4.350 0.049 0.000 0.331 5 T C 0.362 175.120 174.700 0.097 0.000 1.120 5 T CA -0.427 61.718 62.100 0.075 0.000 0.973 5 T CB 0.388 69.292 68.868 0.060 0.000 1.036 5 T HN 0.492 nan 8.240 nan 0.000 0.502 6 Q N 1.917 121.783 119.800 0.109 0.000 2.314 6 Q HA 0.456 4.826 4.340 0.049 0.000 0.258 6 Q C -0.234 175.837 176.000 0.119 0.000 0.954 6 Q CA -0.136 55.756 55.803 0.148 0.000 0.890 6 Q CB 0.866 29.702 28.738 0.164 0.000 1.210 6 Q HN 0.435 nan 8.270 nan 0.000 0.410 7 T N 3.776 118.406 114.554 0.126 0.000 3.071 7 T HA 0.411 4.790 4.350 0.049 0.000 0.311 7 T C -2.554 172.196 174.700 0.084 0.000 1.042 7 T CA -1.119 61.032 62.100 0.085 0.000 1.028 7 T CB 1.732 70.640 68.868 0.067 0.000 1.068 7 T HN 0.433 nan 8.240 nan 0.000 0.451 8 P HA 0.378 nan 4.420 nan 0.000 0.281 8 P C 0.498 177.829 177.300 0.052 0.000 1.264 8 P CA -0.674 62.454 63.100 0.045 0.000 0.824 8 P CB 1.030 32.748 31.700 0.030 0.000 1.092 9 L N -0.792 120.450 121.223 0.032 0.000 2.465 9 L HA 0.075 4.444 4.340 0.049 0.000 0.224 9 L C 1.186 178.063 176.870 0.011 0.000 1.145 9 L CA 1.481 56.334 54.840 0.022 0.000 0.834 9 L CB -0.981 41.079 42.059 0.002 0.000 0.944 9 L HN 0.452 nan 8.230 nan 0.000 0.451 10 S N -0.540 115.167 115.700 0.011 0.000 2.546 10 S HA 0.556 5.055 4.470 0.049 0.000 0.272 10 S C -1.114 173.505 174.600 0.031 0.000 1.140 10 S CA -0.492 57.717 58.200 0.015 0.000 0.920 10 S CB 1.624 64.810 63.200 -0.023 0.000 1.083 10 S HN 0.084 nan 8.310 nan 0.000 0.476 11 L N 6.108 127.363 121.223 0.053 0.000 2.442 11 L HA 0.512 4.881 4.340 0.049 0.000 0.261 11 L C -2.444 174.472 176.870 0.077 0.000 1.000 11 L CA -2.002 52.870 54.840 0.052 0.000 0.882 11 L CB 2.202 44.283 42.059 0.037 0.000 1.207 11 L HN 0.486 nan 8.230 nan 0.000 0.443 12 P HA 0.225 nan 4.420 nan 0.000 0.276 12 P C -0.910 176.444 177.300 0.088 0.000 1.235 12 P CA -0.035 63.147 63.100 0.137 0.000 0.772 12 P CB 1.692 33.517 31.700 0.208 0.000 0.871 13 V N -0.120 119.837 119.914 0.071 0.000 3.160 13 V HA 0.649 4.799 4.120 0.049 0.000 0.310 13 V C 0.017 176.123 176.094 0.020 0.000 1.181 13 V CA -0.945 61.374 62.300 0.033 0.000 1.047 13 V CB 1.590 33.417 31.823 0.007 0.000 1.068 13 V HN 0.411 nan 8.190 nan 0.000 0.441 14 S N 0.876 116.576 115.700 0.001 0.000 2.669 14 S HA 0.680 5.179 4.470 0.049 0.000 0.270 14 S C -0.174 174.417 174.600 -0.015 0.000 1.225 14 S CA -0.631 57.563 58.200 -0.011 0.000 0.991 14 S CB 0.927 64.118 63.200 -0.016 0.000 0.987 14 S HN 0.652 nan 8.310 nan 0.000 0.552 15 L N 2.048 123.261 121.223 -0.017 0.000 2.433 15 L HA 0.406 4.775 4.340 0.049 0.000 0.275 15 L C 1.244 178.100 176.870 -0.024 0.000 1.128 15 L CA 0.121 54.950 54.840 -0.017 0.000 0.875 15 L CB -0.331 41.720 42.059 -0.014 0.000 1.171 15 L HN 1.028 nan 8.230 nan 0.000 0.463 16 G N 1.998 110.778 108.800 -0.033 0.000 2.164 16 G HA2 -0.195 3.795 3.960 0.049 0.000 0.212 16 G HA3 -0.195 3.795 3.960 0.049 0.000 0.212 16 G C -0.415 174.457 174.900 -0.047 0.000 1.031 16 G CA -0.523 44.552 45.100 -0.041 0.000 0.730 16 G HN 0.598 nan 8.290 nan 0.000 0.501 17 D N -0.434 119.935 120.400 -0.052 0.000 2.299 17 D HA 0.541 5.210 4.640 0.049 0.000 0.243 17 D C 0.212 176.466 176.300 -0.075 0.000 0.982 17 D CA -0.436 53.532 54.000 -0.053 0.000 0.924 17 D CB 0.944 41.721 40.800 -0.038 0.000 1.238 17 D HN 0.042 nan 8.370 nan 0.000 0.484 18 Q N 0.670 120.427 119.800 -0.072 0.000 2.332 18 Q HA 0.549 4.918 4.340 0.049 0.000 0.263 18 Q C -1.373 174.571 176.000 -0.093 0.000 0.979 18 Q CA -0.182 55.567 55.803 -0.090 0.000 0.885 18 Q CB 1.107 29.801 28.738 -0.073 0.000 1.218 18 Q HN 0.492 nan 8.270 nan 0.000 0.405 19 A N 2.794 125.537 122.820 -0.128 0.000 2.427 19 A HA 0.585 4.935 4.320 0.049 0.000 0.298 19 A C -1.108 176.378 177.584 -0.163 0.000 1.036 19 A CA -0.431 51.528 52.037 -0.130 0.000 0.701 19 A CB 1.806 20.720 19.000 -0.143 0.000 1.250 19 A HN 0.601 nan 8.150 nan 0.000 0.412 20 S N 1.651 117.274 115.700 -0.128 0.000 2.542 20 S HA 0.841 5.341 4.470 0.049 0.000 0.293 20 S C -1.097 173.442 174.600 -0.102 0.000 1.089 20 S CA -0.494 57.628 58.200 -0.130 0.000 0.961 20 S CB 0.664 63.815 63.200 -0.082 0.000 1.062 20 S HN 0.626 nan 8.310 nan 0.000 0.483 21 I N 3.012 123.511 120.570 -0.118 0.000 2.500 21 I HA 0.304 4.504 4.170 0.049 0.000 0.286 21 I C -0.023 176.179 176.117 0.142 0.000 1.063 21 I CA -0.568 60.733 61.300 0.002 0.000 1.062 21 I CB 2.077 40.073 38.000 -0.007 0.000 1.223 21 I HN 0.607 nan 8.210 nan 0.000 0.435 22 S N 5.214 121.018 115.700 0.174 0.000 2.565 22 S HA 0.409 4.908 4.470 0.049 0.000 0.276 22 S C -0.617 174.177 174.600 0.324 0.000 1.326 22 S CA -0.249 58.082 58.200 0.220 0.000 1.045 22 S CB 0.919 64.196 63.200 0.128 0.000 0.918 22 S HN 0.776 nan 8.310 nan 0.000 0.505 23 c N 6.611 125.434 118.600 0.372 0.000 2.446 23 c HA 0.674 5.273 4.570 0.049 0.000 0.329 23 c C -0.934 173.318 174.090 0.270 0.000 1.166 23 c CA -0.649 55.860 56.329 0.300 0.000 1.341 23 c CB 0.120 42.779 42.510 0.248 0.000 1.970 23 c HN 1.033 nan 8.230 nan 0.000 0.452 24 R N 4.892 125.495 120.500 0.172 0.000 2.435 24 R HA 0.415 4.784 4.340 0.049 0.000 0.308 24 R C -0.104 176.264 176.300 0.114 0.000 0.975 24 R CA -0.307 55.869 56.100 0.126 0.000 0.867 24 R CB 2.000 32.337 30.300 0.062 0.000 1.171 24 R HN 0.755 nan 8.270 nan 0.000 0.470 25 S N 1.060 116.853 115.700 0.155 0.000 2.563 25 S HA -0.074 4.425 4.470 0.049 0.000 0.284 25 S C 1.532 176.171 174.600 0.066 0.000 1.331 25 S CA -0.001 58.267 58.200 0.113 0.000 1.047 25 S CB 0.861 64.162 63.200 0.167 0.000 0.859 25 S HN 0.756 nan 8.310 nan 0.000 0.514 26 S N 1.450 117.178 115.700 0.046 0.000 2.428 26 S HA -0.067 4.432 4.470 0.049 0.000 0.230 26 S C 1.312 175.927 174.600 0.026 0.000 1.014 26 S CA 0.979 59.196 58.200 0.028 0.000 0.957 26 S CB -0.128 63.083 63.200 0.017 0.000 0.784 26 S HN 0.789 nan 8.310 nan 0.000 0.499 27 S N 1.053 116.809 115.700 0.093 0.000 2.612 27 S HA 0.074 4.574 4.470 0.049 0.000 0.278 27 S C 1.227 175.865 174.600 0.063 0.000 1.082 27 S CA 0.142 58.385 58.200 0.072 0.000 1.185 27 S CB -0.788 62.452 63.200 0.067 0.000 1.077 27 S HN 0.540 nan 8.310 nan 0.000 0.585 28 N N 2.635 121.382 118.700 0.079 0.000 2.520 28 N HA 0.205 4.975 4.740 0.049 0.000 0.185 28 N C 1.439 176.976 175.510 0.045 0.000 1.068 28 N CA 1.612 54.705 53.050 0.071 0.000 0.911 28 N CB -0.725 37.825 38.487 0.105 0.000 0.961 28 N HN 0.883 nan 8.380 nan 0.000 0.446 29 G N -0.890 107.930 108.800 0.033 0.000 2.278 29 G HA2 -0.246 3.743 3.960 0.049 0.000 0.210 29 G HA3 -0.246 3.743 3.960 0.049 0.000 0.210 29 G C -0.328 174.548 174.900 -0.039 0.000 1.000 29 G CA -0.074 45.029 45.100 0.006 0.000 0.635 29 G HN 0.559 nan 8.290 nan 0.000 0.495 30 N N 0.523 119.165 118.700 -0.098 0.000 2.483 30 N HA 0.549 5.318 4.740 0.049 0.000 0.269 30 N C -0.590 174.727 175.510 -0.322 0.000 1.209 30 N CA 0.471 53.351 53.050 -0.284 0.000 0.969 30 N CB 0.939 39.075 38.487 -0.584 0.000 1.173 30 N HN 0.077 nan 8.380 nan 0.000 0.475 31 T N 1.616 115.961 114.554 -0.348 0.000 2.842 31 T HA 0.195 4.575 4.350 0.049 0.000 0.308 31 T C -0.804 173.692 174.700 -0.339 0.000 1.041 31 T CA -0.333 61.625 62.100 -0.237 0.000 0.964 31 T CB -0.158 68.672 68.868 -0.064 0.000 0.972 31 T HN 0.354 nan 8.240 nan 0.000 0.460 32 Y N 3.591 123.836 120.300 -0.091 0.000 2.735 32 Y HA 0.289 4.868 4.550 0.048 0.000 0.354 32 Y C 0.405 176.221 175.900 -0.140 0.000 1.288 32 Y CA -0.764 57.298 58.100 -0.062 0.000 1.836 32 Y CB 0.163 38.593 38.460 -0.051 0.000 1.920 32 Y HN 0.329 nan 8.280 nan 0.000 0.438 33 L N 3.014 124.156 121.223 -0.134 0.000 2.280 33 L HA 0.492 4.862 4.340 0.049 0.000 0.287 33 L C -0.643 176.159 176.870 -0.112 0.000 1.023 33 L CA -0.228 54.429 54.840 -0.305 0.000 0.819 33 L CB 0.930 42.512 42.059 -0.795 0.000 1.212 33 L HN 0.477 nan 8.230 nan 0.000 0.420 34 E N 3.857 124.049 120.200 -0.013 0.000 2.263 34 E HA 0.443 4.822 4.350 0.049 0.000 0.264 34 E C -1.782 174.734 176.600 -0.141 0.000 0.923 34 E CA -0.384 56.023 56.400 0.012 0.000 0.802 34 E CB 1.946 31.694 29.700 0.080 0.000 1.228 34 E HN 0.513 nan 8.360 nan 0.000 0.417 35 W N 1.164 122.361 121.300 -0.173 0.000 2.702 35 W HA 0.450 5.136 4.660 0.044 0.000 0.331 35 W C -1.088 175.248 176.519 -0.304 0.000 1.049 35 W CA -0.330 56.989 57.345 -0.044 0.000 1.230 35 W CB 1.131 30.621 29.460 0.051 0.000 1.408 35 W HN 0.439 nan 8.180 nan 0.000 0.492 36 Y N 3.046 123.620 120.300 0.457 0.000 2.462 36 Y HA 0.585 5.165 4.550 0.051 0.000 0.346 36 Y C -0.619 175.417 175.900 0.226 0.000 0.976 36 Y CA -1.313 56.947 58.100 0.268 0.000 1.044 36 Y CB 1.762 40.349 38.460 0.212 0.000 1.230 36 Y HN 0.117 nan 8.280 nan 0.000 0.455 37 L N 3.441 124.767 121.223 0.171 0.000 2.313 37 L HA 0.505 4.874 4.340 0.049 0.000 0.283 37 L C -0.879 175.976 176.870 -0.026 0.000 1.013 37 L CA -0.609 54.157 54.840 -0.123 0.000 0.816 37 L CB 1.645 43.557 42.059 -0.245 0.000 1.236 37 L HN 0.738 nan 8.230 nan 0.000 0.419 38 Q N 4.594 124.374 119.800 -0.033 0.000 2.348 38 Q HA 0.417 4.786 4.340 0.049 0.000 0.265 38 Q C -1.077 174.905 176.000 -0.030 0.000 0.998 38 Q CA -0.612 55.198 55.803 0.012 0.000 0.831 38 Q CB 1.135 29.941 28.738 0.112 0.000 1.251 38 Q HN 0.625 nan 8.270 nan 0.000 0.456 39 K N 3.965 124.353 120.400 -0.020 0.000 2.098 39 K HA 0.410 4.759 4.320 0.049 0.000 0.257 39 K C -2.407 174.199 176.600 0.010 0.000 0.999 39 K CA -1.907 54.377 56.287 -0.005 0.000 0.924 39 K CB 0.660 33.163 32.500 0.005 0.000 1.028 39 K HN 0.480 nan 8.250 nan 0.000 0.466 40 P HA -0.120 nan 4.420 nan 0.000 0.263 40 P C 0.522 177.832 177.300 0.017 0.000 1.175 40 P CA 1.094 64.209 63.100 0.025 0.000 0.761 40 P CB 0.279 31.998 31.700 0.033 0.000 0.794 41 G N 1.665 110.473 108.800 0.013 0.000 2.196 41 G HA2 -0.289 3.700 3.960 0.049 0.000 0.268 41 G HA3 -0.289 3.700 3.960 0.049 0.000 0.268 41 G C 0.026 174.924 174.900 -0.002 0.000 0.975 41 G CA 0.161 45.264 45.100 0.006 0.000 0.648 41 G HN 0.607 nan 8.290 nan 0.000 0.538 42 Q N 0.164 119.962 119.800 -0.003 0.000 2.297 42 Q HA 0.622 4.991 4.340 0.049 0.000 0.268 42 Q C 0.443 176.428 176.000 -0.027 0.000 1.045 42 Q CA -0.185 55.611 55.803 -0.011 0.000 0.861 42 Q CB 1.731 30.467 28.738 -0.004 0.000 1.344 42 Q HN 0.518 nan 8.270 nan 0.000 0.452 43 S N 0.714 116.391 115.700 -0.038 0.000 2.585 43 S HA 0.359 4.858 4.470 0.049 0.000 0.273 43 S C -2.306 172.259 174.600 -0.058 0.000 1.339 43 S CA -1.136 57.025 58.200 -0.066 0.000 1.028 43 S CB 0.034 63.190 63.200 -0.073 0.000 0.906 43 S HN 0.283 nan 8.310 nan 0.000 0.528 44 P HA 0.236 nan 4.420 nan 0.000 0.269 44 P C -0.684 176.627 177.300 0.019 0.000 1.217 44 P CA -0.296 62.778 63.100 -0.043 0.000 0.783 44 P CB 0.368 31.968 31.700 -0.168 0.000 0.898 45 K N 1.999 122.468 120.400 0.114 0.000 2.443 45 K HA 0.381 4.730 4.320 0.049 0.000 0.252 45 K C -1.151 175.534 176.600 0.142 0.000 0.933 45 K CA -1.023 55.319 56.287 0.092 0.000 0.792 45 K CB 1.173 33.695 32.500 0.036 0.000 1.185 45 K HN 0.264 nan 8.250 nan 0.000 0.425 46 L N 5.967 127.181 121.223 -0.015 0.000 2.418 46 L HA 0.123 4.492 4.340 0.049 0.000 0.274 46 L C 0.230 176.979 176.870 -0.202 0.000 1.135 46 L CA 0.516 55.165 54.840 -0.318 0.000 0.870 46 L CB 0.354 42.052 42.059 -0.601 0.000 1.154 46 L HN 0.815 nan 8.230 nan 0.000 0.462 47 L N 4.918 126.042 121.223 -0.165 0.000 2.347 47 L HA 0.306 4.675 4.340 0.049 0.000 0.196 47 L C 0.008 176.920 176.870 0.069 0.000 1.072 47 L CA 0.126 54.938 54.840 -0.048 0.000 0.817 47 L CB 0.088 42.078 42.059 -0.115 0.000 1.029 47 L HN 0.447 nan 8.230 nan 0.000 0.478 48 I N -0.707 119.903 120.570 0.066 0.000 2.608 48 I HA 0.289 4.489 4.170 0.049 0.000 0.295 48 I C -0.909 175.294 176.117 0.143 0.000 1.049 48 I CA -0.608 60.764 61.300 0.121 0.000 1.063 48 I CB 2.033 40.126 38.000 0.156 0.000 1.248 48 I HN -0.019 nan 8.210 nan 0.000 0.424 49 Y N 2.174 122.504 120.300 0.050 0.000 2.570 49 Y HA 0.596 5.175 4.550 0.048 0.000 0.345 49 Y C 0.057 175.980 175.900 0.037 0.000 1.014 49 Y CA -1.959 56.163 58.100 0.037 0.000 1.063 49 Y CB 1.132 39.624 38.460 0.054 0.000 1.272 49 Y HN 0.496 nan 8.280 nan 0.000 0.477 50 K N 2.116 122.579 120.400 0.105 0.000 3.177 50 K HA -0.250 4.100 4.320 0.049 0.000 0.266 50 K C 0.263 176.795 176.600 -0.113 0.000 0.937 50 K CA 0.960 57.211 56.287 -0.061 0.000 0.702 50 K CB -1.487 30.980 32.500 -0.055 0.000 1.365 50 K HN 0.925 nan 8.250 nan 0.000 0.466 51 V N -3.591 116.277 119.914 -0.076 0.000 0.473 51 V HA -0.449 3.701 4.120 0.049 0.000 0.092 51 V C 1.171 177.288 176.094 0.037 0.000 2.433 51 V CA 2.619 64.915 62.300 -0.007 0.000 3.661 51 V CB -1.441 30.409 31.823 0.045 0.000 0.941 51 V HN 0.765 nan 8.190 nan 0.000 0.987 52 S N -1.506 114.160 115.700 -0.056 0.000 2.787 52 S HA 0.276 4.776 4.470 0.049 0.000 0.255 52 S C 0.094 174.606 174.600 -0.148 0.000 1.051 52 S CA 0.000 58.166 58.200 -0.057 0.000 1.124 52 S CB 0.125 63.311 63.200 -0.024 0.000 1.104 52 S HN 0.678 nan 8.310 nan 0.000 0.623 53 N N 2.856 121.350 118.700 -0.343 0.000 2.420 53 N HA 0.222 4.992 4.740 0.049 0.000 0.249 53 N C -0.589 174.666 175.510 -0.425 0.000 1.033 53 N CA -0.190 52.532 53.050 -0.548 0.000 0.944 53 N CB 1.257 39.007 38.487 -1.228 0.000 1.113 53 N HN 0.354 nan 8.380 nan 0.000 0.502 54 R N 2.176 122.608 120.500 -0.113 0.000 2.442 54 R HA 0.083 4.453 4.340 0.049 0.000 0.291 54 R C -0.139 176.305 176.300 0.239 0.000 1.069 54 R CA -0.259 55.880 56.100 0.065 0.000 1.022 54 R CB 0.324 30.660 30.300 0.060 0.000 0.976 54 R HN 0.338 nan 8.270 nan 0.000 0.443 55 F N 2.311 122.360 119.950 0.164 0.000 2.444 55 F HA 0.114 4.672 4.527 0.052 0.000 0.331 55 F C 0.339 176.201 175.800 0.103 0.000 1.167 55 F CA 0.214 58.335 58.000 0.201 0.000 1.262 55 F CB 0.958 40.030 39.000 0.119 0.000 1.196 55 F HN 0.448 nan 8.300 nan 0.000 0.583 56 S N 2.142 117.327 115.700 -0.858 0.000 2.558 56 S HA 0.325 4.825 4.470 0.049 0.000 0.293 56 S C 0.976 175.405 174.600 -0.286 0.000 1.292 56 S CA 0.919 58.784 58.200 -0.559 0.000 1.063 56 S CB 0.013 62.782 63.200 -0.719 0.000 0.831 56 S HN 1.298 nan 8.310 nan 0.000 0.499 57 G N 1.811 110.537 108.800 -0.124 0.000 2.245 57 G HA2 -0.268 3.721 3.960 0.049 0.000 0.264 57 G HA3 -0.268 3.721 3.960 0.049 0.000 0.264 57 G C 0.206 175.119 174.900 0.022 0.000 0.985 57 G CA 0.225 45.305 45.100 -0.034 0.000 0.625 57 G HN 0.779 nan 8.290 nan 0.000 0.536 58 V N 2.908 122.845 119.914 0.038 0.000 2.555 58 V HA 0.391 4.541 4.120 0.049 0.000 0.286 58 V C -1.244 174.919 176.094 0.114 0.000 1.044 58 V CA -1.112 61.225 62.300 0.063 0.000 1.026 58 V CB 1.087 32.934 31.823 0.040 0.000 0.981 58 V HN 0.176 nan 8.190 nan 0.000 0.480 59 P HA 0.090 nan 4.420 nan 0.000 0.269 59 P C 0.209 177.635 177.300 0.211 0.000 1.209 59 P CA -0.184 63.031 63.100 0.191 0.000 0.776 59 P CB 0.435 32.275 31.700 0.233 0.000 0.876 60 D N 2.762 123.231 120.400 0.114 0.000 2.352 60 D HA -0.109 4.560 4.640 0.049 0.000 0.232 60 D C 1.164 177.494 176.300 0.050 0.000 1.055 60 D CA 0.313 54.364 54.000 0.085 0.000 0.891 60 D CB -0.337 40.489 40.800 0.043 0.000 0.897 60 D HN 0.436 nan 8.370 nan 0.000 0.529 61 R N -0.561 119.954 120.500 0.026 0.000 2.280 61 R HA 0.038 4.408 4.340 0.049 0.000 0.207 61 R C -0.055 176.113 176.300 -0.221 0.000 1.043 61 R CA 0.088 56.120 56.100 -0.112 0.000 1.006 61 R CB -0.574 29.616 30.300 -0.182 0.000 0.885 61 R HN 0.004 nan 8.270 nan 0.000 0.467 62 F N 2.203 122.130 119.950 -0.039 0.000 2.410 62 F HA 0.258 4.813 4.527 0.047 0.000 0.348 62 F C 0.404 176.159 175.800 -0.076 0.000 1.106 62 F CA -0.229 57.730 58.000 -0.069 0.000 1.163 62 F CB 1.570 40.553 39.000 -0.029 0.000 1.129 62 F HN 0.072 nan 8.300 nan 0.000 0.516 63 S N 1.458 117.178 115.700 0.032 0.000 2.546 63 S HA 0.875 5.374 4.470 0.049 0.000 0.274 63 S C -0.622 173.936 174.600 -0.069 0.000 1.121 63 S CA -0.920 57.274 58.200 -0.010 0.000 0.887 63 S CB 1.683 64.864 63.200 -0.032 0.000 1.094 63 S HN 0.887 nan 8.310 nan 0.000 0.474 64 G N 0.902 109.675 108.800 -0.045 0.000 2.416 64 G HA2 0.674 4.664 3.960 0.049 0.000 0.329 64 G HA3 0.674 4.664 3.960 0.049 0.000 0.329 64 G C -0.553 174.368 174.900 0.034 0.000 1.173 64 G CA -0.727 44.351 45.100 -0.036 0.000 0.929 64 G HN 1.205 nan 8.290 nan 0.000 0.475 65 S N -0.343 115.407 115.700 0.083 0.000 2.704 65 S HA 0.989 5.488 4.470 0.049 0.000 0.296 65 S C 0.094 174.819 174.600 0.208 0.000 1.138 65 S CA -0.316 57.946 58.200 0.103 0.000 0.875 65 S CB 1.893 65.121 63.200 0.045 0.000 1.151 65 S HN 2.372 nan 8.310 nan 0.000 0.500 66 G N -0.050 108.846 108.800 0.160 0.000 2.354 66 G HA2 0.436 4.425 3.960 0.049 0.000 0.582 66 G HA3 0.436 4.425 3.960 0.049 0.000 0.582 66 G C -0.940 174.034 174.900 0.123 0.000 1.316 66 G CA -0.291 44.887 45.100 0.130 0.000 0.995 66 G HN 2.091 nan 8.290 nan 0.000 0.573 67 S N -1.464 114.168 115.700 -0.114 0.000 2.542 67 S HA 0.808 5.307 4.470 0.049 0.000 0.276 67 S C 1.061 175.522 174.600 -0.230 0.000 1.148 67 S CA 0.713 58.900 58.200 -0.022 0.000 0.886 67 S CB 1.352 64.536 63.200 -0.028 0.000 1.109 67 S HN 2.962 nan 8.310 nan 0.000 0.458 68 G N 2.262 111.090 108.800 0.046 0.000 5.260 68 G HA2 -0.388 3.601 3.960 0.049 0.000 0.276 68 G HA3 -0.388 3.601 3.960 0.049 0.000 0.276 68 G C 0.855 175.765 174.900 0.016 0.000 1.357 68 G CA 1.484 46.611 45.100 0.045 0.000 1.008 68 G HN 1.447 nan 8.290 nan 0.000 0.777 69 T N -0.776 113.534 114.554 -0.406 0.000 3.168 69 T HA 0.259 4.638 4.350 0.049 0.000 0.261 69 T C -0.314 174.061 174.700 -0.540 0.000 0.931 69 T CA 0.667 62.607 62.100 -0.267 0.000 0.949 69 T CB 0.424 69.223 68.868 -0.114 0.000 1.229 69 T HN 0.451 nan 8.240 nan 0.000 0.504 70 D N 0.885 120.846 120.400 -0.732 0.000 2.329 70 D HA 0.518 5.187 4.640 0.049 0.000 0.232 70 D C -1.340 174.493 176.300 -0.778 0.000 1.088 70 D CA -0.270 53.423 54.000 -0.511 0.000 0.835 70 D CB 0.313 40.960 40.800 -0.255 0.000 1.078 70 D HN 0.043 nan 8.370 nan 0.000 0.495 71 F N 0.853 120.872 119.950 0.116 0.000 2.613 71 F HA 0.567 5.124 4.527 0.049 0.000 0.314 71 F C 0.345 176.291 175.800 0.244 0.000 1.075 71 F CA -0.629 57.481 58.000 0.182 0.000 0.945 71 F CB 2.425 41.561 39.000 0.227 0.000 1.310 71 F HN -0.006 nan 8.300 nan 0.000 0.467 72 T N 2.274 117.101 114.554 0.454 0.000 2.932 72 T HA 0.580 4.960 4.350 0.049 0.000 0.318 72 T C -2.052 172.632 174.700 -0.026 0.000 1.265 72 T CA -0.505 61.728 62.100 0.223 0.000 1.036 72 T CB 2.147 71.072 68.868 0.094 0.000 1.209 72 T HN 0.507 nan 8.240 nan 0.000 0.484 73 L N 2.718 123.716 121.223 -0.376 0.000 2.356 73 L HA 0.714 5.083 4.340 0.049 0.000 0.277 73 L C -1.091 175.527 176.870 -0.421 0.000 0.996 73 L CA -0.277 54.138 54.840 -0.709 0.000 0.822 73 L CB 1.088 42.154 42.059 -1.656 0.000 1.256 73 L HN 0.513 nan 8.230 nan 0.000 0.413 74 K N 6.112 126.334 120.400 -0.298 0.000 2.318 74 K HA 0.677 5.026 4.320 0.049 0.000 0.249 74 K C -1.362 175.072 176.600 -0.277 0.000 0.942 74 K CA -0.712 55.432 56.287 -0.238 0.000 0.808 74 K CB 2.609 35.014 32.500 -0.158 0.000 1.189 74 K HN 0.536 nan 8.250 nan 0.000 0.428 75 I N 1.787 122.171 120.570 -0.311 0.000 2.503 75 I HA 0.013 4.212 4.170 0.049 0.000 0.282 75 I C 1.144 177.091 176.117 -0.283 0.000 1.059 75 I CA -0.376 60.670 61.300 -0.422 0.000 1.081 75 I CB 1.928 39.609 38.000 -0.532 0.000 1.210 75 I HN 0.744 nan 8.210 nan 0.000 0.450 76 S N 4.941 120.498 115.700 -0.238 0.000 2.368 76 S HA 0.071 4.570 4.470 0.049 0.000 0.225 76 S C 1.056 175.573 174.600 -0.139 0.000 1.030 76 S CA 0.752 58.858 58.200 -0.157 0.000 0.999 76 S CB 0.054 63.179 63.200 -0.124 0.000 0.844 76 S HN 0.568 nan 8.310 nan 0.000 0.459 77 R N 1.304 121.708 120.500 -0.159 0.000 2.576 77 R HA 0.457 4.826 4.340 0.049 0.000 0.283 77 R C -1.550 174.671 176.300 -0.132 0.000 1.493 77 R CA -0.279 55.752 56.100 -0.117 0.000 1.170 77 R CB 1.617 31.867 30.300 -0.084 0.000 1.189 77 R HN 0.180 nan 8.270 nan 0.000 0.542 78 V N 2.896 122.737 119.914 -0.122 0.000 2.637 78 V HA 0.085 4.234 4.120 0.049 0.000 0.296 78 V C 0.782 176.846 176.094 -0.050 0.000 1.046 78 V CA 0.353 62.588 62.300 -0.109 0.000 1.066 78 V CB 1.040 32.814 31.823 -0.082 0.000 0.968 78 V HN 0.559 nan 8.190 nan 0.000 0.483 79 E N 1.999 122.187 120.200 -0.021 0.000 2.339 79 E HA 0.659 5.038 4.350 0.049 0.000 0.262 79 E C 0.934 177.564 176.600 0.049 0.000 0.934 79 E CA -0.266 56.144 56.400 0.016 0.000 0.802 79 E CB 1.818 31.535 29.700 0.028 0.000 1.275 79 E HN 0.610 nan 8.360 nan 0.000 0.427 80 A N 1.225 124.072 122.820 0.045 0.000 1.865 80 A HA -0.275 4.074 4.320 0.049 0.000 0.217 80 A C 1.821 179.452 177.584 0.079 0.000 1.191 80 A CA 2.304 54.372 52.037 0.052 0.000 0.623 80 A CB -0.902 18.120 19.000 0.036 0.000 0.826 80 A HN 0.795 nan 8.150 nan 0.000 0.444 81 E N -0.386 119.867 120.200 0.088 0.000 2.265 81 E HA -0.224 4.155 4.350 0.049 0.000 0.196 81 E C 0.660 177.360 176.600 0.166 0.000 0.996 81 E CA 1.264 57.729 56.400 0.109 0.000 0.832 81 E CB -0.461 29.302 29.700 0.105 0.000 0.756 81 E HN 0.523 nan 8.360 nan 0.000 0.491 82 D N 1.079 121.611 120.400 0.220 0.000 2.310 82 D HA 0.008 4.677 4.640 0.049 0.000 0.212 82 D C 0.705 177.209 176.300 0.339 0.000 0.965 82 D CA 0.462 54.686 54.000 0.372 0.000 0.879 82 D CB -0.098 40.907 40.800 0.341 0.000 0.921 82 D HN 0.244 nan 8.370 nan 0.000 0.510 83 L N 0.236 121.582 121.223 0.205 0.000 2.485 83 L HA 0.365 4.735 4.340 0.049 0.000 0.275 83 L C 1.291 178.233 176.870 0.119 0.000 1.207 83 L CA 0.377 55.325 54.840 0.179 0.000 0.855 83 L CB 0.610 42.740 42.059 0.118 0.000 1.114 83 L HN 0.133 nan 8.230 nan 0.000 0.485 84 G N 1.771 110.633 108.800 0.104 0.000 2.350 84 G HA2 0.175 4.165 3.960 0.049 0.000 0.282 84 G HA3 0.175 4.165 3.960 0.049 0.000 0.282 84 G C -1.718 173.151 174.900 -0.051 0.000 1.314 84 G CA -0.870 44.225 45.100 -0.009 0.000 0.915 84 G HN 0.352 nan 8.290 nan 0.000 0.499 85 V N 0.588 120.415 119.914 -0.145 0.000 2.427 85 V HA 0.574 4.723 4.120 0.049 0.000 0.286 85 V C -0.894 174.993 176.094 -0.345 0.000 1.034 85 V CA -0.559 61.633 62.300 -0.180 0.000 0.893 85 V CB 1.006 32.706 31.823 -0.205 0.000 0.982 85 V HN 0.555 nan 8.190 nan 0.000 0.452 86 Y N 4.037 124.313 120.300 -0.039 0.000 2.335 86 Y HA 0.575 5.158 4.550 0.055 0.000 0.339 86 Y C -0.416 175.533 175.900 0.082 0.000 0.987 86 Y CA -0.470 57.726 58.100 0.160 0.000 1.140 86 Y CB 1.086 39.725 38.460 0.298 0.000 1.173 86 Y HN 0.533 nan 8.280 nan 0.000 0.486 87 Y N 2.366 122.944 120.300 0.463 0.000 2.335 87 Y HA 0.460 5.022 4.550 0.020 0.000 0.338 87 Y C 0.342 176.376 175.900 0.223 0.000 0.977 87 Y CA -1.366 56.942 58.100 0.346 0.000 1.114 87 Y CB 1.119 39.776 38.460 0.327 0.000 1.182 87 Y HN 0.745 nan 8.280 nan 0.000 0.463 88 c N 2.828 121.365 118.600 -0.105 0.000 2.382 88 c HA 0.852 5.452 4.570 0.049 0.000 0.363 88 c C -0.668 173.367 174.090 -0.090 0.000 1.213 88 c CA -1.048 54.847 56.329 -0.723 0.000 2.363 88 c CB 0.244 41.889 42.510 -1.442 0.000 2.397 88 c HN 0.830 nan 8.230 nan 0.000 0.573 89 F N 2.312 122.050 119.950 -0.355 0.000 2.628 89 F HA 0.581 5.135 4.527 0.046 0.000 0.309 89 F C -1.185 174.416 175.800 -0.331 0.000 1.108 89 F CA -0.438 57.348 58.000 -0.356 0.000 0.971 89 F CB 1.675 40.480 39.000 -0.324 0.000 1.279 89 F HN 0.855 nan 8.300 nan 0.000 0.441 90 Q N 3.487 122.442 119.800 -1.407 0.000 2.331 90 Q HA 0.646 5.016 4.340 0.049 0.000 0.267 90 Q C -0.538 174.683 176.000 -1.298 0.000 1.006 90 Q CA -0.586 54.619 55.803 -0.997 0.000 0.818 90 Q CB 1.772 30.190 28.738 -0.533 0.000 1.276 90 Q HN 0.870 nan 8.270 nan 0.000 0.450 91 G N 1.533 110.021 108.800 -0.520 0.000 3.690 91 G HA2 0.156 4.146 3.960 0.049 0.000 0.283 91 G HA3 0.156 4.146 3.960 0.049 0.000 0.283 91 G C 0.241 174.988 174.900 -0.255 0.000 1.057 91 G CA -0.057 44.903 45.100 -0.233 0.000 0.821 91 G HN 0.584 nan 8.290 nan 0.000 0.526 92 S N 0.234 115.764 115.700 -0.283 0.000 2.356 92 S HA 0.095 4.594 4.470 0.049 0.000 0.219 92 S C 0.542 174.892 174.600 -0.416 0.000 1.036 92 S CA 0.387 58.370 58.200 -0.360 0.000 0.965 92 S CB -0.014 62.851 63.200 -0.558 0.000 0.864 92 S HN 0.450 nan 8.310 nan 0.000 0.471 93 H N 0.825 119.839 119.070 -0.093 0.000 2.481 93 H HA 0.459 5.044 4.556 0.048 0.000 0.333 93 H C -0.626 174.643 175.328 -0.098 0.000 1.066 93 H CA -0.769 55.233 56.048 -0.076 0.000 1.209 93 H CB 0.786 30.512 29.762 -0.059 0.000 1.445 93 H HN -0.021 nan 8.280 nan 0.000 0.488 94 V N 5.688 125.628 119.914 0.044 0.000 2.614 94 V HA 0.111 4.260 4.120 0.049 0.000 0.291 94 V C -1.584 174.517 176.094 0.011 0.000 1.049 94 V CA -1.233 61.068 62.300 0.003 0.000 1.038 94 V CB 0.574 32.397 31.823 0.000 0.000 0.980 94 V HN 0.661 nan 8.190 nan 0.000 0.481 95 P HA 0.311 nan 4.420 nan 0.000 0.282 95 P C -0.363 176.906 177.300 -0.052 0.000 1.262 95 P CA -0.514 62.577 63.100 -0.015 0.000 0.773 95 P CB 0.579 32.277 31.700 -0.004 0.000 0.879 96 L N 2.865 124.045 121.223 -0.071 0.000 2.653 96 L HA 0.028 4.398 4.340 0.049 0.000 0.288 96 L C 0.973 177.734 176.870 -0.182 0.000 1.243 96 L CA 0.871 55.607 54.840 -0.173 0.000 0.906 96 L CB -0.748 41.306 42.059 -0.008 0.000 1.154 96 L HN 0.556 nan 8.230 nan 0.000 0.498 97 T N -0.256 114.052 114.554 -0.410 0.000 2.909 97 T HA 0.663 5.042 4.350 0.049 0.000 0.299 97 T C -0.601 173.848 174.700 -0.418 0.000 1.073 97 T CA -0.808 61.146 62.100 -0.242 0.000 0.999 97 T CB 1.480 70.277 68.868 -0.119 0.000 1.098 97 T HN 0.142 nan 8.240 nan 0.000 0.477 98 F N 0.718 120.691 119.950 0.039 0.000 2.432 98 F HA 0.687 5.254 4.527 0.068 0.000 0.329 98 F C 1.409 177.261 175.800 0.088 0.000 1.076 98 F CA -0.487 57.577 58.000 0.106 0.000 1.018 98 F CB 1.099 40.150 39.000 0.086 0.000 1.201 98 F HN 0.988 nan 8.300 nan 0.000 0.489 99 G N 0.209 109.195 108.800 0.309 0.000 2.683 99 G HA2 0.363 4.352 3.960 0.049 0.000 0.260 99 G HA3 0.363 4.352 3.960 0.049 0.000 0.260 99 G C 0.808 175.913 174.900 0.341 0.000 1.238 99 G CA -0.080 45.166 45.100 0.242 0.000 0.934 99 G HN 0.886 nan 8.290 nan 0.000 0.534 100 A N -0.834 122.116 122.820 0.218 0.000 1.877 100 A HA 0.450 4.800 4.320 0.049 0.000 0.216 100 A C 1.549 179.232 177.584 0.165 0.000 1.186 100 A CA 1.990 54.142 52.037 0.190 0.000 0.620 100 A CB -0.811 18.250 19.000 0.102 0.000 0.822 100 A HN 2.563 nan 8.150 nan 0.000 0.443 101 G N -2.372 106.431 108.800 0.005 0.000 3.239 101 G HA2 0.219 4.209 3.960 0.049 0.000 0.666 101 G HA3 0.219 4.209 3.960 0.049 0.000 0.666 101 G C -0.537 174.282 174.900 -0.136 0.000 1.313 101 G CA -0.300 44.579 45.100 -0.368 0.000 1.001 101 G HN 0.468 nan 8.290 nan 0.000 0.573 102 T N 2.788 117.322 114.554 -0.034 0.000 2.728 102 T HA 0.416 4.795 4.350 0.049 0.000 0.296 102 T C 0.599 175.349 174.700 0.084 0.000 0.940 102 T CA -0.147 61.996 62.100 0.072 0.000 1.013 102 T CB 1.087 70.058 68.868 0.172 0.000 0.912 102 T HN 0.621 nan 8.240 nan 0.000 0.484 103 K N 3.724 124.152 120.400 0.048 0.000 2.276 103 K HA 0.315 4.664 4.320 0.049 0.000 0.285 103 K C -0.510 176.169 176.600 0.131 0.000 1.062 103 K CA -0.720 55.609 56.287 0.069 0.000 0.918 103 K CB 0.375 32.893 32.500 0.030 0.000 1.055 103 K HN 0.352 nan 8.250 nan 0.000 0.477 104 L N 6.184 127.531 121.223 0.207 0.000 2.312 104 L HA 0.146 4.515 4.340 0.049 0.000 0.287 104 L C -0.085 176.886 176.870 0.167 0.000 1.091 104 L CA 0.586 55.551 54.840 0.208 0.000 0.846 104 L CB 0.125 42.386 42.059 0.337 0.000 1.219 104 L HN 0.801 nan 8.230 nan 0.000 0.439 105 E N 4.152 124.444 120.200 0.153 0.000 3.446 105 E HA 0.565 4.944 4.350 0.049 0.000 0.229 105 E C -1.002 175.696 176.600 0.164 0.000 0.740 105 E CA -1.020 55.487 56.400 0.177 0.000 1.531 105 E CB 0.638 30.488 29.700 0.249 0.000 1.891 105 E HN 0.336 nan 8.360 nan 0.000 0.383 106 K N -0.352 120.079 120.400 0.052 0.000 2.509 106 K HA 0.718 5.068 4.320 0.049 0.000 0.266 106 K C -1.115 175.332 176.600 -0.254 0.000 0.987 106 K CA -1.025 55.261 56.287 -0.002 0.000 0.868 106 K CB 2.401 34.959 32.500 0.096 0.000 1.421 106 K HN 0.633 nan 8.250 nan 0.000 0.444 107 R N -0.560 119.629 120.500 -0.518 0.000 2.780 107 R HA 0.588 4.957 4.340 0.049 0.000 0.280 107 R C -1.573 174.496 176.300 -0.385 0.000 1.016 107 R CA -0.644 55.189 56.100 -0.445 0.000 0.854 107 R CB 0.168 30.170 30.300 -0.497 0.000 1.293 107 R HN 0.745 nan 8.270 nan 0.000 0.483 108 A N 0.803 123.510 122.820 -0.188 0.000 2.483 108 A HA 0.288 4.637 4.320 0.049 0.000 0.238 108 A C -0.594 177.020 177.584 0.050 0.000 1.070 108 A CA 0.156 52.167 52.037 -0.043 0.000 0.770 108 A CB -0.259 18.731 19.000 -0.016 0.000 1.008 108 A HN 0.601 nan 8.150 nan 0.000 0.497 109 D N 0.117 120.621 120.400 0.173 0.000 2.382 109 D HA 0.514 5.183 4.640 0.049 0.000 0.240 109 D C 0.048 176.502 176.300 0.257 0.000 1.146 109 D CA 1.422 55.610 54.000 0.312 0.000 0.897 109 D CB 1.050 42.003 40.800 0.255 0.000 1.197 109 D HN 0.806 nan 8.370 nan 0.000 0.432 110 A N 0.841 123.868 122.820 0.345 0.000 2.465 110 A HA 0.658 5.007 4.320 0.049 0.000 0.292 110 A C -0.501 177.232 177.584 0.250 0.000 1.041 110 A CA -0.669 51.516 52.037 0.248 0.000 0.718 110 A CB 1.156 20.272 19.000 0.193 0.000 1.266 110 A HN 0.562 nan 8.150 nan 0.000 0.403 111 A N 3.830 126.747 122.820 0.161 0.000 2.445 111 A HA 0.679 5.029 4.320 0.049 0.000 0.242 111 A C -2.179 175.407 177.584 0.003 0.000 1.075 111 A CA -0.974 51.090 52.037 0.046 0.000 0.777 111 A CB -0.419 18.622 19.000 0.068 0.000 1.013 111 A HN 0.583 nan 8.150 nan 0.000 0.493 112 P HA 0.225 nan 4.420 nan 0.000 0.278 112 P C -0.556 176.754 177.300 0.017 0.000 1.238 112 P CA -0.042 63.045 63.100 -0.022 0.000 0.794 112 P CB 0.704 32.239 31.700 -0.276 0.000 0.955 113 T N 2.098 116.701 114.554 0.082 0.000 2.891 113 T HA 0.261 4.640 4.350 0.049 0.000 0.315 113 T C 0.295 175.048 174.700 0.088 0.000 1.054 113 T CA -0.294 61.848 62.100 0.070 0.000 0.958 113 T CB -0.203 68.711 68.868 0.077 0.000 1.008 113 T HN 0.079 nan 8.240 nan 0.000 0.521 114 V N 4.049 123.991 119.914 0.046 0.000 2.607 114 V HA 0.631 4.780 4.120 0.049 0.000 0.289 114 V C 0.409 176.536 176.094 0.055 0.000 1.053 114 V CA -0.609 61.718 62.300 0.045 0.000 0.996 114 V CB 1.192 32.997 31.823 -0.029 0.000 0.995 114 V HN 0.993 nan 8.190 nan 0.000 0.476 115 S N 4.446 120.207 115.700 0.103 0.000 2.536 115 S HA 0.736 5.236 4.470 0.049 0.000 0.271 115 S C -1.001 173.557 174.600 -0.071 0.000 1.134 115 S CA -0.662 57.530 58.200 -0.013 0.000 0.897 115 S CB 1.762 64.975 63.200 0.021 0.000 1.094 115 S HN 0.633 nan 8.310 nan 0.000 0.473 116 I N 1.949 122.354 120.570 -0.276 0.000 2.607 116 I HA 0.751 4.950 4.170 0.049 0.000 0.305 116 I C -1.790 173.978 176.117 -0.581 0.000 0.995 116 I CA -1.340 59.872 61.300 -0.147 0.000 1.148 116 I CB 1.210 39.290 38.000 0.133 0.000 1.323 116 I HN 0.756 nan 8.210 nan 0.000 0.461 117 F N 6.766 126.802 119.950 0.144 0.000 2.617 117 F HA 0.459 5.016 4.527 0.049 0.000 0.325 117 F C -2.239 173.523 175.800 -0.062 0.000 1.179 117 F CA -1.792 56.212 58.000 0.007 0.000 0.965 117 F CB 1.381 40.414 39.000 0.055 0.000 1.232 117 F HN 0.247 nan 8.300 nan 0.000 0.461 118 P HA 0.202 nan 4.420 nan 0.000 0.275 118 P C -2.652 174.579 177.300 -0.116 0.000 1.270 118 P CA -1.424 61.544 63.100 -0.219 0.000 0.791 118 P CB -0.078 31.286 31.700 -0.560 0.000 1.089 119 P HA -0.009 nan 4.420 nan 0.000 0.265 119 P C 0.271 177.491 177.300 -0.134 0.000 1.187 119 P CA 0.572 63.530 63.100 -0.238 0.000 0.766 119 P CB 0.003 31.422 31.700 -0.469 0.000 0.820 120 S N 0.811 116.454 115.700 -0.096 0.000 2.669 120 S HA 0.220 4.720 4.470 0.049 0.000 0.270 120 S C 1.333 175.903 174.600 -0.049 0.000 1.225 120 S CA -0.387 57.780 58.200 -0.055 0.000 0.991 120 S CB 0.684 63.858 63.200 -0.045 0.000 0.987 120 S HN 0.305 nan 8.310 nan 0.000 0.552 121 S N 1.028 116.713 115.700 -0.026 0.000 2.359 121 S HA -0.144 4.356 4.470 0.049 0.000 0.224 121 S C 1.783 176.370 174.600 -0.021 0.000 1.035 121 S CA 1.800 59.991 58.200 -0.014 0.000 1.018 121 S CB -0.704 62.494 63.200 -0.004 0.000 0.876 121 S HN 0.823 nan 8.310 nan 0.000 0.448 122 E N 1.233 121.418 120.200 -0.025 0.000 2.033 122 E HA -0.237 4.142 4.350 0.049 0.000 0.199 122 E C 2.217 178.795 176.600 -0.036 0.000 1.011 122 E CA 1.501 57.885 56.400 -0.027 0.000 0.815 122 E CB -0.256 29.427 29.700 -0.029 0.000 0.755 122 E HN 0.526 nan 8.360 nan 0.000 0.451 123 Q N 0.103 119.871 119.800 -0.053 0.000 2.084 123 Q HA -0.158 4.212 4.340 0.049 0.000 0.202 123 Q C 2.192 178.153 176.000 -0.065 0.000 0.978 123 Q CA 1.051 56.814 55.803 -0.067 0.000 0.844 123 Q CB -0.065 28.614 28.738 -0.097 0.000 0.898 123 Q HN 0.295 nan 8.270 nan 0.000 0.426 124 L N 0.198 121.383 121.223 -0.064 0.000 2.012 124 L HA -0.189 4.181 4.340 0.049 0.000 0.210 124 L C 2.605 179.467 176.870 -0.014 0.000 1.073 124 L CA 1.805 56.621 54.840 -0.041 0.000 0.748 124 L CB -0.793 41.255 42.059 -0.017 0.000 0.891 124 L HN 0.425 nan 8.230 nan 0.000 0.431 125 T N -4.806 109.742 114.554 -0.011 0.000 3.098 125 T HA -0.059 4.320 4.350 0.049 0.000 0.266 125 T C 1.684 176.379 174.700 -0.009 0.000 1.145 125 T CA 1.050 63.148 62.100 -0.004 0.000 1.092 125 T CB -0.118 68.749 68.868 -0.002 0.000 0.908 125 T HN 0.154 nan 8.240 nan 0.000 0.526 126 S N 0.509 116.198 115.700 -0.018 0.000 2.501 126 S HA 0.422 4.921 4.470 0.049 0.000 0.220 126 S C 1.748 176.337 174.600 -0.018 0.000 0.997 126 S CA 0.352 58.540 58.200 -0.020 0.000 0.919 126 S CB -0.107 63.076 63.200 -0.028 0.000 0.778 126 S HN 0.956 nan 8.310 nan 0.000 0.523 127 G N 0.695 109.485 108.800 -0.017 0.000 2.134 127 G HA2 -0.040 3.949 3.960 0.049 0.000 0.209 127 G HA3 -0.040 3.949 3.960 0.049 0.000 0.209 127 G C 0.081 174.969 174.900 -0.020 0.000 0.993 127 G CA -0.363 44.732 45.100 -0.009 0.000 0.669 127 G HN 0.842 nan 8.290 nan 0.000 0.519 128 G N -1.048 107.726 108.800 -0.045 0.000 2.612 128 G HA2 0.938 4.928 3.960 0.049 0.000 0.298 128 G HA3 0.938 4.928 3.960 0.049 0.000 0.298 128 G C -0.628 174.196 174.900 -0.126 0.000 1.336 128 G CA 0.041 45.099 45.100 -0.069 0.000 0.953 128 G HN 1.658 nan 8.290 nan 0.000 0.482 129 A N 0.618 123.336 122.820 -0.170 0.000 2.375 129 A HA 0.825 5.175 4.320 0.049 0.000 0.295 129 A C -0.428 176.978 177.584 -0.298 0.000 1.066 129 A CA -0.525 51.317 52.037 -0.325 0.000 0.722 129 A CB 1.642 20.360 19.000 -0.471 0.000 1.206 129 A HN 0.875 nan 8.150 nan 0.000 0.435 130 S N 0.747 116.266 115.700 -0.302 0.000 2.557 130 S HA 0.627 5.127 4.470 0.049 0.000 0.291 130 S C -0.553 173.899 174.600 -0.247 0.000 1.116 130 S CA -0.498 57.545 58.200 -0.261 0.000 0.992 130 S CB 1.700 64.784 63.200 -0.194 0.000 1.028 130 S HN 0.701 nan 8.310 nan 0.000 0.484 131 V N 3.242 123.000 119.914 -0.259 0.000 2.435 131 V HA 0.589 4.739 4.120 0.049 0.000 0.290 131 V C -0.361 175.704 176.094 -0.049 0.000 1.030 131 V CA -0.640 61.603 62.300 -0.095 0.000 0.881 131 V CB 1.569 33.379 31.823 -0.022 0.000 0.983 131 V HN 0.658 nan 8.190 nan 0.000 0.445 132 V N 3.574 123.573 119.914 0.141 0.000 2.555 132 V HA 0.479 4.629 4.120 0.049 0.000 0.302 132 V C -0.414 175.846 176.094 0.277 0.000 1.038 132 V CA -0.461 61.892 62.300 0.088 0.000 0.887 132 V CB 1.871 33.633 31.823 -0.101 0.000 0.991 132 V HN 1.027 nan 8.190 nan 0.000 0.434 133 c N 6.127 124.817 118.600 0.151 0.000 2.364 133 c HA 0.746 5.345 4.570 0.049 0.000 0.324 133 c C -0.726 173.302 174.090 -0.104 0.000 1.234 133 c CA -0.699 55.705 56.329 0.125 0.000 1.417 133 c CB -0.133 42.430 42.510 0.088 0.000 2.101 133 c HN 0.697 nan 8.230 nan 0.000 0.466 134 F N 5.132 125.226 119.950 0.239 0.000 2.422 134 F HA 0.714 5.267 4.527 0.045 0.000 0.333 134 F C 0.028 175.893 175.800 0.109 0.000 1.095 134 F CA -0.724 57.377 58.000 0.169 0.000 1.038 134 F CB 1.379 40.506 39.000 0.211 0.000 1.156 134 F HN 0.277 nan 8.300 nan 0.000 0.483 135 L N 4.040 125.454 121.223 0.319 0.000 2.454 135 L HA 0.392 4.761 4.340 0.049 0.000 0.258 135 L C -0.908 176.187 176.870 0.376 0.000 1.025 135 L CA -0.325 54.639 54.840 0.208 0.000 0.901 135 L CB 0.619 42.688 42.059 0.017 0.000 1.210 135 L HN 0.433 nan 8.230 nan 0.000 0.457 136 N N 1.840 120.726 118.700 0.310 0.000 2.399 136 N HA 0.394 5.163 4.740 0.049 0.000 0.295 136 N C -0.205 175.465 175.510 0.266 0.000 1.048 136 N CA -0.729 52.487 53.050 0.277 0.000 0.886 136 N CB 1.207 39.786 38.487 0.152 0.000 1.185 136 N HN 0.405 nan 8.380 nan 0.000 0.487 137 N N -0.217 118.593 118.700 0.183 0.000 2.746 137 N HA -0.202 4.567 4.740 0.049 0.000 0.250 137 N C -1.317 174.290 175.510 0.162 0.000 1.055 137 N CA 0.518 53.620 53.050 0.087 0.000 0.699 137 N CB -1.544 36.981 38.487 0.065 0.000 0.919 137 N HN 0.510 nan 8.380 nan 0.000 0.548 138 F N -1.807 118.206 119.950 0.106 0.000 2.575 138 F HA 0.858 5.414 4.527 0.047 0.000 0.330 138 F C -0.336 175.653 175.800 0.315 0.000 1.056 138 F CA -1.345 56.714 58.000 0.099 0.000 0.964 138 F CB 1.277 40.204 39.000 -0.121 0.000 1.258 138 F HN -0.002 nan 8.300 nan 0.000 0.484 139 Y N 1.611 122.188 120.300 0.462 0.000 2.474 139 Y HA 0.448 5.027 4.550 0.048 0.000 0.326 139 Y C -2.962 173.261 175.900 0.539 0.000 1.160 139 Y CA -2.227 56.140 58.100 0.445 0.000 1.056 139 Y CB 2.342 40.936 38.460 0.223 0.000 1.330 139 Y HN 0.531 nan 8.280 nan 0.000 0.447 140 P HA 0.113 nan 4.420 nan 0.000 0.274 140 P C -0.229 177.049 177.300 -0.037 0.000 1.246 140 P CA -0.125 62.523 63.100 -0.754 0.000 0.795 140 P CB 1.058 32.437 31.700 -0.535 0.000 1.006 141 K N 0.388 120.634 120.400 -0.256 0.000 2.173 141 K HA -0.151 4.199 4.320 0.049 0.000 0.207 141 K C 0.193 176.884 176.600 0.151 0.000 1.046 141 K CA 1.305 57.453 56.287 -0.231 0.000 0.929 141 K CB -0.716 31.157 32.500 -1.044 0.000 0.720 141 K HN 0.426 nan 8.250 nan 0.000 0.453 142 D N 1.546 121.966 120.400 0.033 0.000 2.389 142 D HA 0.260 4.929 4.640 0.049 0.000 0.247 142 D C 0.006 176.396 176.300 0.151 0.000 1.128 142 D CA -0.012 54.014 54.000 0.043 0.000 0.884 142 D CB 1.478 42.244 40.800 -0.057 0.000 1.194 142 D HN 0.317 nan 8.370 nan 0.000 0.441 143 I N 0.600 121.251 120.570 0.136 0.000 2.785 143 I HA 0.163 4.362 4.170 0.049 0.000 0.293 143 I C -1.979 174.185 176.117 0.080 0.000 1.446 143 I CA -0.759 60.600 61.300 0.098 0.000 1.028 143 I CB 2.464 40.425 38.000 -0.065 0.000 1.349 143 I HN 0.160 nan 8.210 nan 0.000 0.438 144 N N 5.861 124.580 118.700 0.032 0.000 2.424 144 N HA 0.538 5.308 4.740 0.049 0.000 0.271 144 N C -1.730 173.769 175.510 -0.019 0.000 0.985 144 N CA -0.235 52.831 53.050 0.027 0.000 0.921 144 N CB 1.842 40.336 38.487 0.012 0.000 1.149 144 N HN 0.342 nan 8.380 nan 0.000 0.492 145 V N 3.757 123.664 119.914 -0.013 0.000 2.513 145 V HA 0.480 4.630 4.120 0.049 0.000 0.299 145 V C 0.128 176.172 176.094 -0.084 0.000 1.035 145 V CA -0.668 61.574 62.300 -0.096 0.000 0.889 145 V CB 1.550 33.302 31.823 -0.117 0.000 0.988 145 V HN 0.543 nan 8.190 nan 0.000 0.440 146 K N 2.836 123.134 120.400 -0.171 0.000 2.318 146 K HA 0.515 4.865 4.320 0.049 0.000 0.249 146 K C -1.651 174.783 176.600 -0.276 0.000 0.942 146 K CA -0.587 55.633 56.287 -0.112 0.000 0.808 146 K CB 2.536 34.999 32.500 -0.060 0.000 1.189 146 K HN 0.568 nan 8.250 nan 0.000 0.428 147 W N 1.643 122.936 121.300 -0.011 0.000 2.551 147 W HA 0.412 5.098 4.660 0.044 0.000 0.330 147 W C -0.194 176.312 176.519 -0.022 0.000 1.063 147 W CA -0.520 56.819 57.345 -0.009 0.000 1.222 147 W CB 1.440 30.901 29.460 0.001 0.000 1.349 147 W HN 0.145 nan 8.180 nan 0.000 0.536 148 K N 3.744 124.271 120.400 0.212 0.000 2.482 148 K HA 0.536 4.885 4.320 0.049 0.000 0.251 148 K C -1.186 175.445 176.600 0.052 0.000 0.936 148 K CA -0.817 55.517 56.287 0.078 0.000 0.791 148 K CB 2.276 34.776 32.500 -0.001 0.000 1.213 148 K HN 0.363 nan 8.250 nan 0.000 0.428 149 I N 2.942 123.488 120.570 -0.040 0.000 2.382 149 I HA 0.102 4.301 4.170 0.049 0.000 0.286 149 I C -0.522 175.457 176.117 -0.230 0.000 1.002 149 I CA -0.421 60.755 61.300 -0.206 0.000 1.135 149 I CB 1.458 39.322 38.000 -0.227 0.000 1.288 149 I HN 0.686 nan 8.210 nan 0.000 0.448 150 D N 5.468 125.705 120.400 -0.272 0.000 2.751 150 D HA -0.209 4.461 4.640 0.049 0.000 0.233 150 D C 1.097 177.335 176.300 -0.104 0.000 1.149 150 D CA 1.670 55.568 54.000 -0.169 0.000 0.682 150 D CB -0.943 39.800 40.800 -0.096 0.000 1.068 150 D HN 1.120 nan 8.370 nan 0.000 0.429 151 G N -1.731 107.010 108.800 -0.098 0.000 2.358 151 G HA2 -0.311 3.678 3.960 0.049 0.000 0.224 151 G HA3 -0.311 3.678 3.960 0.049 0.000 0.224 151 G C 0.530 175.402 174.900 -0.046 0.000 1.073 151 G CA 0.332 45.395 45.100 -0.062 0.000 0.635 151 G HN 0.590 nan 8.290 nan 0.000 0.509 152 S N 1.588 117.259 115.700 -0.049 0.000 2.549 152 S HA 0.433 4.932 4.470 0.049 0.000 0.279 152 S C 0.380 174.970 174.600 -0.017 0.000 1.321 152 S CA -0.065 58.115 58.200 -0.033 0.000 1.054 152 S CB 1.516 64.692 63.200 -0.039 0.000 0.899 152 S HN 0.582 nan 8.310 nan 0.000 0.497 153 E N 1.787 121.989 120.200 0.002 0.000 2.415 153 E HA 0.099 4.478 4.350 0.049 0.000 0.262 153 E C -0.026 176.596 176.600 0.038 0.000 1.038 153 E CA -0.031 56.387 56.400 0.030 0.000 0.921 153 E CB 0.498 30.214 29.700 0.026 0.000 0.950 153 E HN 0.457 nan 8.360 nan 0.000 0.438 154 R N 2.256 122.806 120.500 0.082 0.000 2.502 154 R HA 0.093 4.462 4.340 0.049 0.000 0.300 154 R C -0.084 176.266 176.300 0.083 0.000 0.984 154 R CA -0.294 55.845 56.100 0.064 0.000 0.882 154 R CB 0.896 31.225 30.300 0.048 0.000 1.180 154 R HN 0.537 nan 8.270 nan 0.000 0.444 155 Q N 1.784 121.612 119.800 0.047 0.000 2.274 155 Q HA 0.127 4.496 4.340 0.049 0.000 0.198 155 Q C -0.210 175.804 176.000 0.024 0.000 0.955 155 Q CA 0.515 56.347 55.803 0.049 0.000 0.859 155 Q CB -0.301 28.461 28.738 0.040 0.000 0.956 155 Q HN 0.675 nan 8.270 nan 0.000 0.516 156 N N 0.554 119.257 118.700 0.005 0.000 2.530 156 N HA 0.428 5.198 4.740 0.049 0.000 0.273 156 N C 0.586 176.074 175.510 -0.037 0.000 1.173 156 N CA 0.258 53.303 53.050 -0.009 0.000 0.967 156 N CB 1.021 39.505 38.487 -0.005 0.000 1.109 156 N HN 0.399 nan 8.380 nan 0.000 0.453 157 G N -0.764 108.009 108.800 -0.045 0.000 2.137 157 G HA2 -0.211 3.779 3.960 0.049 0.000 0.237 157 G HA3 -0.211 3.779 3.960 0.049 0.000 0.237 157 G C -0.504 174.321 174.900 -0.125 0.000 1.002 157 G CA 0.285 45.339 45.100 -0.077 0.000 0.702 157 G HN 0.604 nan 8.290 nan 0.000 0.515 158 V N 0.541 120.396 119.914 -0.099 0.000 2.630 158 V HA 0.841 4.991 4.120 0.049 0.000 0.305 158 V C 0.433 176.490 176.094 -0.061 0.000 1.046 158 V CA -0.701 61.528 62.300 -0.117 0.000 0.934 158 V CB 1.962 33.760 31.823 -0.041 0.000 1.003 158 V HN 0.324 nan 8.190 nan 0.000 0.451 159 L N 4.123 125.299 121.223 -0.078 0.000 2.464 159 L HA 0.592 4.961 4.340 0.049 0.000 0.266 159 L C -0.911 175.885 176.870 -0.124 0.000 0.965 159 L CA -0.548 54.248 54.840 -0.073 0.000 0.833 159 L CB 2.396 44.410 42.059 -0.075 0.000 1.296 159 L HN 0.556 nan 8.230 nan 0.000 0.405 160 N N 1.126 119.707 118.700 -0.198 0.000 2.335 160 N HA 0.626 5.396 4.740 0.049 0.000 0.304 160 N C -1.204 173.956 175.510 -0.582 0.000 1.135 160 N CA -0.527 52.239 53.050 -0.474 0.000 0.817 160 N CB 2.402 40.459 38.487 -0.716 0.000 1.294 160 N HN 0.461 nan 8.380 nan 0.000 0.497 161 S N 0.562 115.874 115.700 -0.647 0.000 2.548 161 S HA 0.648 5.148 4.470 0.049 0.000 0.276 161 S C -1.837 172.590 174.600 -0.289 0.000 1.129 161 S CA -0.733 57.278 58.200 -0.315 0.000 0.931 161 S CB 0.706 63.861 63.200 -0.074 0.000 1.068 161 S HN 0.426 nan 8.310 nan 0.000 0.480 162 W N 2.768 124.143 121.300 0.124 0.000 2.761 162 W HA 0.401 5.081 4.660 0.032 0.000 0.340 162 W C 0.160 176.758 176.519 0.132 0.000 1.072 162 W CA -0.853 56.582 57.345 0.150 0.000 1.215 162 W CB 1.694 31.234 29.460 0.132 0.000 1.420 162 W HN 0.754 nan 8.180 nan 0.000 0.519 163 T N -1.307 113.466 114.554 0.365 0.000 2.928 163 T HA 0.233 4.612 4.350 0.049 0.000 0.284 163 T C -0.077 174.795 174.700 0.287 0.000 1.008 163 T CA -0.653 61.600 62.100 0.256 0.000 1.057 163 T CB 1.806 70.781 68.868 0.179 0.000 1.018 163 T HN 0.150 nan 8.240 nan 0.000 0.493 164 D N 1.279 121.810 120.400 0.219 0.000 2.362 164 D HA 0.068 4.737 4.640 0.049 0.000 0.242 164 D C 0.511 176.917 176.300 0.176 0.000 1.132 164 D CA -0.007 54.134 54.000 0.235 0.000 0.907 164 D CB 0.566 41.457 40.800 0.151 0.000 1.195 164 D HN 0.679 nan 8.370 nan 0.000 0.429 165 Q N 1.184 121.092 119.800 0.180 0.000 2.549 165 Q HA -0.154 4.216 4.340 0.049 0.000 0.347 165 Q C -0.506 175.403 176.000 -0.151 0.000 1.081 165 Q CA 0.563 56.214 55.803 -0.253 0.000 1.093 165 Q CB 0.322 28.954 28.738 -0.176 0.000 1.067 165 Q HN 0.327 nan 8.270 nan 0.000 0.398 166 D N 1.500 121.771 120.400 -0.214 0.000 2.372 166 D HA 0.033 4.703 4.640 0.049 0.000 0.243 166 D C 0.468 176.713 176.300 -0.092 0.000 1.121 166 D CA 0.157 54.088 54.000 -0.116 0.000 0.898 166 D CB 0.960 41.688 40.800 -0.120 0.000 1.202 166 D HN 0.509 nan 8.370 nan 0.000 0.428 167 S N 1.779 117.448 115.700 -0.053 0.000 2.382 167 S HA -0.145 4.354 4.470 0.049 0.000 0.228 167 S C 1.352 175.925 174.600 -0.045 0.000 1.027 167 S CA 1.113 59.290 58.200 -0.038 0.000 0.991 167 S CB -0.039 63.147 63.200 -0.023 0.000 0.823 167 S HN 0.427 nan 8.310 nan 0.000 0.469 168 K N 1.322 121.692 120.400 -0.051 0.000 2.118 168 K HA 0.047 4.397 4.320 0.049 0.000 0.214 168 K C 1.565 178.125 176.600 -0.067 0.000 1.023 168 K CA 1.267 57.525 56.287 -0.049 0.000 0.948 168 K CB -0.322 32.154 32.500 -0.039 0.000 0.851 168 K HN 0.287 nan 8.250 nan 0.000 0.455 169 D N -0.275 120.079 120.400 -0.077 0.000 2.349 169 D HA 0.023 4.692 4.640 0.049 0.000 0.224 169 D C -0.343 175.873 176.300 -0.141 0.000 1.029 169 D CA 0.334 54.279 54.000 -0.091 0.000 0.879 169 D CB 0.101 40.858 40.800 -0.070 0.000 0.906 169 D HN 0.040 nan 8.370 nan 0.000 0.528 170 S N -1.059 114.540 115.700 -0.168 0.000 3.476 170 S HA -0.188 4.311 4.470 0.049 0.000 0.309 170 S C 0.548 174.928 174.600 -0.366 0.000 1.222 170 S CA 1.035 59.087 58.200 -0.246 0.000 0.922 170 S CB -2.578 60.493 63.200 -0.214 0.000 1.023 170 S HN 0.853 nan 8.310 nan 0.000 0.591 171 T N -1.096 113.268 114.554 -0.316 0.000 2.881 171 T HA 0.714 5.093 4.350 0.049 0.000 0.278 171 T C -0.270 174.098 174.700 -0.552 0.000 0.982 171 T CA -0.577 61.326 62.100 -0.328 0.000 0.989 171 T CB 0.861 69.647 68.868 -0.136 0.000 1.058 171 T HN 0.160 nan 8.240 nan 0.000 0.529 172 Y N -0.451 119.652 120.300 -0.329 0.000 2.487 172 Y HA 0.654 5.231 4.550 0.045 0.000 0.337 172 Y C 0.621 176.142 175.900 -0.632 0.000 1.076 172 Y CA -0.865 56.958 58.100 -0.461 0.000 1.115 172 Y CB 2.336 40.465 38.460 -0.551 0.000 1.235 172 Y HN 0.757 nan 8.280 nan 0.000 0.468 173 S N 2.414 118.100 115.700 -0.023 0.000 2.599 173 S HA 0.738 5.238 4.470 0.049 0.000 0.294 173 S C -1.258 173.596 174.600 0.423 0.000 1.094 173 S CA -0.899 57.429 58.200 0.213 0.000 0.931 173 S CB 1.961 65.261 63.200 0.168 0.000 1.093 173 S HN 0.664 nan 8.310 nan 0.000 0.488 174 M N 1.726 121.620 119.600 0.489 0.000 2.501 174 M HA 0.610 5.119 4.480 0.049 0.000 0.293 174 M C -1.507 174.904 176.300 0.185 0.000 1.192 174 M CA -0.237 55.231 55.300 0.280 0.000 0.886 174 M CB 2.121 34.885 32.600 0.273 0.000 1.710 174 M HN 0.590 nan 8.290 nan 0.000 0.457 175 S N 1.903 117.597 115.700 -0.011 0.000 2.594 175 S HA 0.695 5.195 4.470 0.049 0.000 0.296 175 S C -1.573 172.902 174.600 -0.208 0.000 1.124 175 S CA -0.478 57.665 58.200 -0.095 0.000 1.011 175 S CB 1.730 64.905 63.200 -0.041 0.000 1.016 175 S HN 0.723 nan 8.310 nan 0.000 0.485 176 S N 2.901 118.511 115.700 -0.150 0.000 2.500 176 S HA 0.789 5.289 4.470 0.049 0.000 0.301 176 S C -1.078 173.564 174.600 0.070 0.000 1.092 176 S CA -0.343 57.859 58.200 0.003 0.000 1.030 176 S CB 1.303 64.616 63.200 0.189 0.000 1.031 176 S HN 0.750 nan 8.310 nan 0.000 0.483 177 T N 4.431 118.963 114.554 -0.036 0.000 2.881 177 T HA 0.478 4.858 4.350 0.049 0.000 0.290 177 T C -1.195 173.286 174.700 -0.365 0.000 1.000 177 T CA -0.460 61.536 62.100 -0.174 0.000 0.978 177 T CB 1.273 70.034 68.868 -0.177 0.000 0.997 177 T HN 0.514 nan 8.240 nan 0.000 0.443 178 L N 3.544 124.362 121.223 -0.674 0.000 2.287 178 L HA 0.647 5.016 4.340 0.049 0.000 0.287 178 L C -0.414 176.179 176.870 -0.462 0.000 1.022 178 L CA 0.092 54.464 54.840 -0.779 0.000 0.814 178 L CB 1.198 42.414 42.059 -1.405 0.000 1.217 178 L HN 0.656 nan 8.230 nan 0.000 0.420 179 T N 5.993 120.363 114.554 -0.307 0.000 2.758 179 T HA 0.670 5.050 4.350 0.049 0.000 0.285 179 T C -0.512 174.094 174.700 -0.157 0.000 0.981 179 T CA -0.399 61.573 62.100 -0.212 0.000 0.965 179 T CB 1.091 69.865 68.868 -0.156 0.000 0.927 179 T HN 0.283 nan 8.240 nan 0.000 0.448 180 L N 2.696 123.837 121.223 -0.136 0.000 2.301 180 L HA 0.648 5.018 4.340 0.049 0.000 0.264 180 L C 0.903 177.752 176.870 -0.035 0.000 1.016 180 L CA -0.685 54.120 54.840 -0.059 0.000 0.821 180 L CB 1.865 43.920 42.059 -0.007 0.000 1.346 180 L HN 0.821 nan 8.230 nan 0.000 0.429 181 T N -2.413 112.147 114.554 0.010 0.000 2.898 181 T HA 0.155 4.534 4.350 0.049 0.000 0.301 181 T C 1.061 175.797 174.700 0.060 0.000 1.049 181 T CA -0.382 61.730 62.100 0.021 0.000 1.095 181 T CB 0.666 69.553 68.868 0.030 0.000 0.976 181 T HN 0.582 nan 8.240 nan 0.000 0.539 182 K N 0.730 121.158 120.400 0.047 0.000 2.074 182 K HA -0.213 4.136 4.320 0.049 0.000 0.209 182 K C 1.605 178.295 176.600 0.150 0.000 1.048 182 K CA 2.024 58.368 56.287 0.095 0.000 0.926 182 K CB -0.413 32.122 32.500 0.058 0.000 0.713 182 K HN 0.755 nan 8.250 nan 0.000 0.444 183 D N 0.673 121.131 120.400 0.095 0.000 2.104 183 D HA -0.179 4.490 4.640 0.049 0.000 0.194 183 D C 1.823 178.182 176.300 0.098 0.000 0.994 183 D CA 1.292 55.340 54.000 0.079 0.000 0.830 183 D CB 0.017 40.847 40.800 0.050 0.000 0.959 183 D HN 0.326 nan 8.370 nan 0.000 0.452 184 E N -1.411 118.867 120.200 0.131 0.000 2.077 184 E HA -0.227 4.153 4.350 0.049 0.000 0.193 184 E C 2.039 178.829 176.600 0.318 0.000 0.989 184 E CA 0.678 57.200 56.400 0.202 0.000 0.800 184 E CB -0.231 29.578 29.700 0.181 0.000 0.746 184 E HN 0.345 nan 8.360 nan 0.000 0.452 185 Y N 1.600 121.985 120.300 0.143 0.000 2.165 185 Y HA -0.195 4.385 4.550 0.050 0.000 0.286 185 Y C 1.482 177.515 175.900 0.222 0.000 1.155 185 Y CA 2.068 60.260 58.100 0.153 0.000 1.164 185 Y CB 0.025 38.489 38.460 0.007 0.000 0.978 185 Y HN 0.060 nan 8.280 nan 0.000 0.513 186 E N -0.676 119.566 120.200 0.069 0.000 2.489 186 E HA 0.001 4.380 4.350 0.049 0.000 0.193 186 E C 1.934 178.497 176.600 -0.061 0.000 1.057 186 E CA -0.064 56.304 56.400 -0.052 0.000 0.866 186 E CB 0.086 29.809 29.700 0.039 0.000 0.916 186 E HN 0.446 nan 8.360 nan 0.000 0.500 187 R N -0.037 120.422 120.500 -0.069 0.000 2.246 187 R HA 0.088 4.457 4.340 0.049 0.000 0.199 187 R C 0.134 176.187 176.300 -0.411 0.000 0.984 187 R CA 0.541 56.497 56.100 -0.239 0.000 1.015 187 R CB 0.270 30.364 30.300 -0.342 0.000 0.930 187 R HN 0.225 nan 8.270 nan 0.000 0.475 188 H N -1.910 117.146 119.070 -0.022 0.000 2.670 188 H HA 0.216 4.802 4.556 0.050 0.000 0.361 188 H C 0.224 175.434 175.328 -0.196 0.000 1.169 188 H CA -0.686 55.296 56.048 -0.110 0.000 1.198 188 H CB 1.812 31.504 29.762 -0.116 0.000 1.700 188 H HN -0.202 nan 8.280 nan 0.000 0.542 189 N N -0.659 117.913 118.700 -0.214 0.000 2.612 189 N HA 0.052 4.821 4.740 0.049 0.000 0.224 189 N C -0.150 175.125 175.510 -0.392 0.000 1.051 189 N CA 0.258 53.184 53.050 -0.207 0.000 0.889 189 N CB 0.800 39.217 38.487 -0.117 0.000 1.449 189 N HN 0.352 nan 8.380 nan 0.000 0.442 190 S N -0.009 115.378 115.700 -0.522 0.000 2.489 190 S HA 0.378 4.877 4.470 0.049 0.000 0.277 190 S C -1.558 172.550 174.600 -0.820 0.000 1.230 190 S CA -0.259 57.639 58.200 -0.503 0.000 1.053 190 S CB -0.110 62.919 63.200 -0.285 0.000 0.955 190 S HN 0.216 nan 8.310 nan 0.000 0.488 191 Y N 1.942 121.996 120.300 -0.411 0.000 2.373 191 Y HA 0.410 4.989 4.550 0.049 0.000 0.336 191 Y C 0.322 176.083 175.900 -0.232 0.000 0.979 191 Y CA -0.765 57.141 58.100 -0.324 0.000 1.080 191 Y CB 2.173 40.356 38.460 -0.461 0.000 1.190 191 Y HN 0.420 nan 8.280 nan 0.000 0.446 192 T N 2.215 116.831 114.554 0.103 0.000 2.881 192 T HA 0.322 4.701 4.350 0.049 0.000 0.290 192 T C -1.322 173.282 174.700 -0.161 0.000 1.000 192 T CA -0.556 61.532 62.100 -0.020 0.000 0.978 192 T CB 1.219 70.049 68.868 -0.064 0.000 0.997 192 T HN 0.724 nan 8.240 nan 0.000 0.443 193 c N 3.990 122.372 118.600 -0.363 0.000 2.281 193 c HA 0.665 5.264 4.570 0.049 0.000 0.323 193 c C -0.079 173.750 174.090 -0.436 0.000 1.270 193 c CA -0.415 55.453 56.329 -0.768 0.000 1.559 193 c CB -0.832 41.226 42.510 -0.754 0.000 2.239 193 c HN 1.026 nan 8.230 nan 0.000 0.488 194 E N 4.202 124.150 120.200 -0.421 0.000 2.199 194 E HA 0.703 5.082 4.350 0.049 0.000 0.265 194 E C -1.071 175.397 176.600 -0.219 0.000 0.882 194 E CA -0.374 55.880 56.400 -0.244 0.000 0.759 194 E CB 1.720 31.317 29.700 -0.172 0.000 1.148 194 E HN 0.856 nan 8.360 nan 0.000 0.412 195 A N 3.283 126.006 122.820 -0.161 0.000 2.330 195 A HA 0.596 4.946 4.320 0.049 0.000 0.313 195 A C -0.614 176.923 177.584 -0.079 0.000 1.124 195 A CA -0.663 51.291 52.037 -0.138 0.000 0.774 195 A CB 1.389 20.291 19.000 -0.163 0.000 1.198 195 A HN 0.601 nan 8.150 nan 0.000 0.465 196 T N 0.334 114.859 114.554 -0.048 0.000 2.856 196 T HA 0.764 5.144 4.350 0.049 0.000 0.283 196 T C -0.680 174.053 174.700 0.056 0.000 1.008 196 T CA -0.523 61.575 62.100 -0.003 0.000 0.997 196 T CB 1.391 70.251 68.868 -0.013 0.000 0.992 196 T HN 0.766 nan 8.240 nan 0.000 0.454 197 H N 1.337 120.369 119.070 -0.063 0.000 3.079 197 H HA 0.249 4.833 4.556 0.047 0.000 0.356 197 H C -0.401 174.920 175.328 -0.012 0.000 1.221 197 H CA -0.783 55.234 56.048 -0.052 0.000 1.185 197 H CB 2.059 31.775 29.762 -0.077 0.000 1.882 197 H HN 0.857 nan 8.280 nan 0.000 0.543 198 K N 1.205 121.372 120.400 -0.389 0.000 3.077 198 K HA 0.047 4.397 4.320 0.049 0.000 0.269 198 K C 0.202 176.771 176.600 -0.051 0.000 0.973 198 K CA 0.770 56.948 56.287 -0.183 0.000 1.162 198 K CB -0.310 32.077 32.500 -0.188 0.000 1.079 198 K HN 0.442 nan 8.250 nan 0.000 0.456 199 T N -4.137 110.478 114.554 0.103 0.000 3.040 199 T HA 0.111 4.491 4.350 0.049 0.000 0.266 199 T C 0.263 175.028 174.700 0.109 0.000 1.005 199 T CA -0.494 61.707 62.100 0.168 0.000 0.906 199 T CB 0.574 69.632 68.868 0.317 0.000 1.082 199 T HN 0.160 nan 8.240 nan 0.000 0.531 200 S N 0.452 116.201 115.700 0.081 0.000 2.550 200 S HA 0.462 4.962 4.470 0.049 0.000 0.270 200 S C 0.925 175.540 174.600 0.026 0.000 1.145 200 S CA -0.028 58.200 58.200 0.047 0.000 0.852 200 S CB 1.562 64.787 63.200 0.043 0.000 1.119 200 S HN 0.287 nan 8.310 nan 0.000 0.465 201 T N 0.813 115.376 114.554 0.016 0.000 2.904 201 T HA 0.109 4.488 4.350 0.049 0.000 0.267 201 T C 0.798 175.500 174.700 0.003 0.000 1.059 201 T CA 0.566 62.669 62.100 0.006 0.000 1.137 201 T CB -0.385 68.486 68.868 0.004 0.000 0.879 201 T HN 0.458 nan 8.240 nan 0.000 0.467 202 S N 3.443 119.146 115.700 0.005 0.000 2.565 202 S HA 0.440 4.939 4.470 0.049 0.000 0.274 202 S C -2.548 172.049 174.600 -0.004 0.000 1.309 202 S CA -1.213 56.986 58.200 -0.002 0.000 1.043 202 S CB 0.724 63.923 63.200 -0.001 0.000 0.939 202 S HN 0.274 nan 8.310 nan 0.000 0.504 203 P HA 0.311 nan 4.420 nan 0.000 0.279 203 P C -0.698 176.581 177.300 -0.035 0.000 1.239 203 P CA -0.448 62.635 63.100 -0.029 0.000 0.789 203 P CB 0.243 31.918 31.700 -0.041 0.000 0.933 204 I N 2.448 122.991 120.570 -0.044 0.000 2.452 204 I HA 0.124 4.323 4.170 0.049 0.000 0.287 204 I C 0.026 176.099 176.117 -0.073 0.000 1.079 204 I CA -0.214 61.056 61.300 -0.050 0.000 1.387 204 I CB 0.460 38.427 38.000 -0.055 0.000 1.404 204 I HN -0.014 nan 8.210 nan 0.000 0.522 205 V N 6.837 126.714 119.914 -0.062 0.000 2.448 205 V HA 0.444 4.593 4.120 0.049 0.000 0.295 205 V C -0.162 175.895 176.094 -0.061 0.000 1.025 205 V CA -0.681 61.575 62.300 -0.073 0.000 0.859 205 V CB 1.715 33.504 31.823 -0.056 0.000 0.988 205 V HN 0.563 nan 8.190 nan 0.000 0.431 206 K N 2.821 123.175 120.400 -0.076 0.000 2.471 206 K HA 0.816 5.166 4.320 0.049 0.000 0.252 206 K C -0.797 175.793 176.600 -0.017 0.000 0.938 206 K CA -0.205 56.058 56.287 -0.039 0.000 0.796 206 K CB 2.197 34.669 32.500 -0.046 0.000 1.161 206 K HN 0.939 nan 8.250 nan 0.000 0.425 207 S N 1.312 117.035 115.700 0.038 0.000 2.588 207 S HA 0.808 5.307 4.470 0.049 0.000 0.269 207 S C -1.228 173.470 174.600 0.162 0.000 1.157 207 S CA -1.110 57.118 58.200 0.046 0.000 0.824 207 S CB 0.869 64.043 63.200 -0.044 0.000 1.126 207 S HN 0.465 nan 8.310 nan 0.000 0.464 208 F N -1.073 118.941 119.950 0.108 0.000 2.643 208 F HA 0.823 5.378 4.527 0.048 0.000 0.314 208 F C -1.432 174.448 175.800 0.133 0.000 1.096 208 F CA -1.074 56.989 58.000 0.105 0.000 0.953 208 F CB 0.903 39.972 39.000 0.115 0.000 1.345 208 F HN 0.442 nan 8.300 nan 0.000 0.468 209 N N 1.430 120.305 118.700 0.292 0.000 2.400 209 N HA 0.328 5.098 4.740 0.049 0.000 0.288 209 N C 0.684 176.433 175.510 0.398 0.000 1.024 209 N CA -0.757 52.412 53.050 0.198 0.000 0.894 209 N CB 2.086 40.631 38.487 0.096 0.000 1.173 209 N HN 0.718 nan 8.380 nan 0.000 0.487 210 R N 1.629 122.339 120.500 0.351 0.000 2.154 210 R HA -0.144 4.226 4.340 0.049 0.000 0.248 210 R C 0.434 176.845 176.300 0.185 0.000 1.155 210 R CA 1.355 57.646 56.100 0.318 0.000 0.979 210 R CB 0.112 30.465 30.300 0.087 0.000 0.869 210 R HN 0.526 nan 8.270 nan 0.000 0.452 211 N N 0.548 119.322 118.700 0.124 0.000 2.135 211 N HA -0.099 4.671 4.740 0.049 0.000 0.186 211 N C 0.462 176.024 175.510 0.086 0.000 1.027 211 N CA 0.992 54.090 53.050 0.081 0.000 0.849 211 N CB -0.147 38.371 38.487 0.051 0.000 1.002 211 N HN 0.308 nan 8.380 nan 0.000 0.425 212 E N 0.000 120.261 120.200 0.102 0.000 2.725 212 E HA 0.000 4.379 4.350 0.049 0.000 0.291 212 E CA 0.000 56.448 56.400 0.080 0.000 0.976 212 E CB 0.000 29.750 29.700 0.083 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440