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 1j2t_1_C DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.612 176.600 0.020 0.000 0.988 3 K CA 0.000 56.294 56.287 0.012 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 S N 0.735 116.464 115.700 0.049 0.000 2.553 4 S HA -0.019 4.451 4.470 -0.000 0.000 0.293 4 S C 1.157 175.768 174.600 0.018 0.000 1.296 4 S CA 0.159 58.407 58.200 0.080 0.000 1.046 4 S CB 0.463 63.758 63.200 0.158 0.000 0.810 4 S HN 0.582 nan 8.310 nan 0.000 0.505 5 V N 2.360 122.224 119.914 -0.084 0.000 3.647 5 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 5 V C 0.101 176.031 176.094 -0.273 0.000 1.314 5 V CA -0.120 62.053 62.300 -0.211 0.000 1.125 5 V CB -1.027 30.596 31.823 -0.332 0.000 0.907 5 V HN 0.628 nan 8.190 nan 0.000 0.434 6 F N 0.149 120.122 119.950 0.038 0.000 2.411 6 F HA 0.475 5.002 4.527 -0.001 0.000 0.355 6 F C 1.539 177.371 175.800 0.053 0.000 1.117 6 F CA -0.166 57.859 58.000 0.042 0.000 1.139 6 F CB 1.672 40.690 39.000 0.030 0.000 1.120 6 F HN -0.199 nan 8.300 nan 0.000 0.493 7 V N 3.525 123.574 119.914 0.226 0.000 2.324 7 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 7 V C 2.351 178.510 176.094 0.108 0.000 1.060 7 V CA 2.449 64.846 62.300 0.160 0.000 1.042 7 V CB -1.108 30.780 31.823 0.109 0.000 0.650 7 V HN 1.077 nan 8.190 nan 0.000 0.450 8 G N -0.907 107.968 108.800 0.125 0.000 2.448 8 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 8 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 8 G C 1.342 176.282 174.900 0.066 0.000 1.127 8 G CA 0.688 45.828 45.100 0.066 0.000 0.766 8 G HN 0.613 nan 8.290 nan 0.000 0.552 9 E N -0.584 119.684 120.200 0.113 0.000 2.474 9 E HA 0.244 4.594 4.350 -0.000 0.000 0.195 9 E C 0.304 176.956 176.600 0.087 0.000 1.039 9 E CA -0.340 56.117 56.400 0.095 0.000 0.881 9 E CB 0.314 30.093 29.700 0.131 0.000 0.970 9 E HN 0.339 nan 8.360 nan 0.000 0.486 10 L N 0.937 122.217 121.223 0.094 0.000 2.352 10 L HA 0.282 4.622 4.340 -0.000 0.000 0.269 10 L C 0.862 177.777 176.870 0.075 0.000 1.034 10 L CA -0.845 54.046 54.840 0.085 0.000 0.806 10 L CB 1.303 43.436 42.059 0.123 0.000 1.244 10 L HN -0.028 nan 8.230 nan 0.000 0.447 11 T N -3.225 111.359 114.554 0.051 0.000 2.849 11 T HA 0.050 4.400 4.350 -0.000 0.000 0.284 11 T C 1.188 175.947 174.700 0.099 0.000 1.004 11 T CA -0.649 61.478 62.100 0.046 0.000 1.021 11 T CB 0.876 69.709 68.868 -0.058 0.000 1.013 11 T HN 0.816 nan 8.240 nan 0.000 0.527 12 W N 1.113 122.426 121.300 0.021 0.000 2.374 12 W HA -0.035 4.625 4.660 -0.000 0.000 0.288 12 W C 1.001 177.564 176.519 0.074 0.000 1.218 12 W CA 0.534 57.900 57.345 0.034 0.000 1.245 12 W CB -0.725 28.730 29.460 -0.009 0.000 1.126 12 W HN 0.478 nan 8.180 nan 0.000 0.545 13 K N 1.408 121.436 120.400 -0.621 0.000 2.057 13 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 13 K C 1.833 178.300 176.600 -0.221 0.000 1.050 13 K CA 1.768 57.671 56.287 -0.640 0.000 0.935 13 K CB -0.621 31.438 32.500 -0.735 0.000 0.715 13 K HN 0.373 nan 8.250 nan 0.000 0.439 14 E N -0.260 119.867 120.200 -0.120 0.000 2.072 14 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 14 E C 1.978 178.592 176.600 0.024 0.000 0.985 14 E CA 0.950 57.325 56.400 -0.042 0.000 0.801 14 E CB -0.256 29.437 29.700 -0.012 0.000 0.750 14 E HN 0.277 nan 8.360 nan 0.000 0.452 15 Y N 1.961 122.247 120.300 -0.024 0.000 2.145 15 Y HA -0.248 4.301 4.550 -0.000 0.000 0.286 15 Y C 2.292 178.196 175.900 0.006 0.000 1.145 15 Y CA 2.033 60.136 58.100 0.005 0.000 1.148 15 Y CB -0.067 38.411 38.460 0.029 0.000 0.981 15 Y HN -0.013 nan 8.280 nan 0.000 0.507 16 E N 0.048 120.293 120.200 0.075 0.000 2.070 16 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 16 E C 2.268 178.813 176.600 -0.091 0.000 1.004 16 E CA 1.330 57.737 56.400 0.011 0.000 0.805 16 E CB -0.387 29.401 29.700 0.147 0.000 0.744 16 E HN 0.574 nan 8.360 nan 0.000 0.451 17 A N 1.234 124.001 122.820 -0.088 0.000 1.933 17 A HA -0.171 4.148 4.320 -0.000 0.000 0.218 17 A C 2.162 179.677 177.584 -0.114 0.000 1.175 17 A CA 1.231 53.214 52.037 -0.090 0.000 0.628 17 A CB -0.407 18.542 19.000 -0.085 0.000 0.814 17 A HN 0.129 nan 8.150 nan 0.000 0.444 18 R N -0.472 119.937 120.500 -0.152 0.000 2.075 18 R HA -0.055 4.284 4.340 -0.000 0.000 0.232 18 R C 2.106 178.282 176.300 -0.207 0.000 1.126 18 R CA 1.417 57.417 56.100 -0.167 0.000 0.963 18 R CB -1.165 29.034 30.300 -0.169 0.000 0.858 18 R HN 0.442 nan 8.270 nan 0.000 0.435 19 V N 1.195 120.928 119.914 -0.302 0.000 2.427 19 V HA -0.159 3.960 4.120 -0.000 0.000 0.248 19 V C 2.486 178.496 176.094 -0.140 0.000 1.051 19 V CA 1.671 63.818 62.300 -0.255 0.000 1.048 19 V CB -0.818 30.818 31.823 -0.312 0.000 0.666 19 V HN 0.286 nan 8.190 nan 0.000 0.456 20 A N 0.167 122.921 122.820 -0.110 0.000 2.019 20 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 20 A C 2.372 179.919 177.584 -0.062 0.000 1.164 20 A CA 1.742 53.741 52.037 -0.064 0.000 0.644 20 A CB -0.622 18.351 19.000 -0.045 0.000 0.805 20 A HN 0.580 nan 8.150 nan 0.000 0.449 21 A N -1.861 120.913 122.820 -0.077 0.000 2.070 21 A HA 0.273 4.593 4.320 -0.000 0.000 0.220 21 A C 2.173 179.720 177.584 -0.063 0.000 1.159 21 A CA 1.750 53.748 52.037 -0.066 0.000 0.656 21 A CB -0.831 18.126 19.000 -0.071 0.000 0.800 21 A HN 1.866 nan 8.150 nan 0.000 0.453 22 G N -0.588 108.167 108.800 -0.075 0.000 2.254 22 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.225 22 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.225 22 G C 0.203 175.050 174.900 -0.088 0.000 1.003 22 G CA 0.788 45.846 45.100 -0.070 0.000 0.622 22 G HN 0.972 nan 8.290 nan 0.000 0.507 23 D N -0.329 120.013 120.400 -0.097 0.000 2.650 23 D HA 0.386 5.026 4.640 -0.000 0.000 0.265 23 D C 0.551 176.761 176.300 -0.150 0.000 1.339 23 D CA -0.006 53.927 54.000 -0.112 0.000 0.816 23 D CB -0.711 40.048 40.800 -0.068 0.000 1.091 23 D HN 0.432 nan 8.370 nan 0.000 0.483 24 C N 1.094 120.293 119.300 -0.167 0.000 2.648 24 C HA 0.412 4.872 4.460 -0.000 0.000 0.415 24 C C 0.338 175.184 174.990 -0.239 0.000 1.366 24 C CA -0.153 58.760 59.018 -0.176 0.000 1.756 24 C CB -0.470 27.163 27.740 -0.178 0.000 2.549 24 C HN 0.234 nan 8.230 nan 0.000 0.597 25 V N 8.475 128.265 119.914 -0.207 0.000 2.394 25 V HA 0.413 4.533 4.120 -0.000 0.000 0.282 25 V C 0.194 176.210 176.094 -0.131 0.000 1.031 25 V CA -0.248 61.902 62.300 -0.250 0.000 0.881 25 V CB 1.311 33.036 31.823 -0.163 0.000 0.982 25 V HN 0.721 nan 8.190 nan 0.000 0.451 26 L N 5.780 126.936 121.223 -0.113 0.000 2.325 26 L HA 0.683 5.023 4.340 -0.000 0.000 0.278 26 L C -0.386 176.500 176.870 0.026 0.000 1.023 26 L CA -0.501 54.340 54.840 0.000 0.000 0.811 26 L CB 1.833 43.933 42.059 0.070 0.000 1.249 26 L HN 0.504 nan 8.230 nan 0.000 0.431 27 M N 4.303 123.932 119.600 0.049 0.000 2.326 27 M HA 0.455 4.935 4.480 -0.000 0.000 0.306 27 M C -1.321 175.030 176.300 0.085 0.000 1.054 27 M CA -0.603 54.733 55.300 0.060 0.000 0.922 27 M CB 2.758 35.374 32.600 0.026 0.000 1.632 27 M HN 0.277 nan 8.290 nan 0.000 0.436 28 L N 5.641 126.923 121.223 0.098 0.000 2.342 28 L HA 0.662 5.002 4.340 -0.000 0.000 0.276 28 L C -2.696 174.241 176.870 0.112 0.000 0.997 28 L CA -1.630 53.276 54.840 0.110 0.000 0.838 28 L CB 1.428 43.554 42.059 0.112 0.000 1.224 28 L HN 0.302 nan 8.230 nan 0.000 0.416 29 P HA 0.254 nan 4.420 nan 0.000 0.276 29 P C -1.232 176.148 177.300 0.133 0.000 1.235 29 P CA -0.134 63.042 63.100 0.127 0.000 0.772 29 P CB 1.200 32.975 31.700 0.126 0.000 0.871 30 V N 3.510 123.519 119.914 0.159 0.000 2.409 30 V HA 0.635 4.755 4.120 -0.000 0.000 0.290 30 V C 0.768 176.991 176.094 0.214 0.000 1.017 30 V CA -0.156 62.246 62.300 0.170 0.000 0.841 30 V CB 1.161 33.088 31.823 0.173 0.000 1.003 30 V HN 0.771 nan 8.190 nan 0.000 0.426 31 G N 2.956 111.857 108.800 0.168 0.000 3.247 31 G HA2 0.975 4.935 3.960 -0.000 0.000 0.163 31 G HA3 0.975 4.935 3.960 -0.000 0.000 0.163 31 G C -0.493 174.454 174.900 0.078 0.000 1.206 31 G CA -0.143 45.058 45.100 0.168 0.000 0.918 31 G HN 1.278 nan 8.290 nan 0.000 0.625 32 A N -1.912 120.882 122.820 -0.044 0.000 2.567 32 A HA 0.553 4.873 4.320 -0.000 0.000 0.291 32 A C -2.213 175.273 177.584 -0.163 0.000 1.048 32 A CA -0.470 51.450 52.037 -0.195 0.000 0.661 32 A CB 1.210 19.835 19.000 -0.624 0.000 1.288 32 A HN 1.426 nan 8.150 nan 0.000 0.424 33 L N 1.090 122.211 121.223 -0.169 0.000 2.294 33 L HA 0.811 5.150 4.340 -0.000 0.000 0.283 33 L C -0.213 176.645 176.870 -0.020 0.000 1.015 33 L CA 0.303 55.078 54.840 -0.109 0.000 0.831 33 L CB 0.824 42.789 42.059 -0.156 0.000 1.217 33 L HN 0.801 nan 8.230 nan 0.000 0.420 34 E N 2.667 122.900 120.200 0.055 0.000 2.352 34 E HA 0.308 4.657 4.350 -0.000 0.000 0.280 34 E C -1.378 175.307 176.600 0.141 0.000 0.930 34 E CA -0.836 55.607 56.400 0.072 0.000 0.765 34 E CB 1.466 31.192 29.700 0.044 0.000 1.219 34 E HN 0.655 nan 8.360 nan 0.000 0.434 35 Q N 2.172 121.987 119.800 0.024 0.000 2.304 35 Q HA 0.038 4.378 4.340 -0.000 0.000 0.301 35 Q C -1.006 174.955 176.000 -0.066 0.000 1.063 35 Q CA 0.989 56.780 55.803 -0.020 0.000 0.947 35 Q CB 0.302 28.930 28.738 -0.183 0.000 1.201 35 Q HN 0.531 nan 8.270 nan 0.000 0.389 36 H N 1.984 121.010 119.070 -0.073 0.000 2.779 36 H HA 0.489 5.045 4.556 -0.000 0.000 0.230 36 H C 0.210 175.439 175.328 -0.167 0.000 1.365 36 H CA 0.382 56.319 56.048 -0.186 0.000 1.086 36 H CB 0.670 30.310 29.762 -0.203 0.000 2.038 36 H HN 1.125 nan 8.280 nan 0.000 0.558 37 G N -0.418 108.391 108.800 0.014 0.000 2.681 37 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 37 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 37 G C 0.411 175.484 174.900 0.287 0.000 1.353 37 G CA -0.047 45.157 45.100 0.173 0.000 0.872 37 G HN 0.633 nan 8.290 nan 0.000 0.557 38 H N 0.258 119.446 119.070 0.197 0.000 2.535 38 H HA -0.009 4.547 4.556 -0.001 0.000 0.273 38 H C 2.037 177.453 175.328 0.146 0.000 0.983 38 H CA 1.019 57.157 56.048 0.149 0.000 1.238 38 H CB 0.195 30.045 29.762 0.146 0.000 1.412 38 H HN 0.655 nan 8.280 nan 0.000 0.562 39 H N -0.941 118.221 119.070 0.153 0.000 2.586 39 H HA 0.278 4.833 4.556 -0.001 0.000 0.273 39 H C 0.325 175.688 175.328 0.058 0.000 0.997 39 H CA -0.116 55.984 56.048 0.087 0.000 1.177 39 H CB 0.401 30.198 29.762 0.059 0.000 1.471 39 H HN 0.203 nan 8.280 nan 0.000 0.538 40 M N 1.435 120.806 119.600 -0.382 0.000 2.531 40 M HA 0.373 4.853 4.480 -0.000 0.000 0.286 40 M C -0.485 175.719 176.300 -0.160 0.000 1.232 40 M CA -0.797 54.304 55.300 -0.332 0.000 0.877 40 M CB 2.669 34.937 32.600 -0.553 0.000 1.726 40 M HN 0.289 nan 8.290 nan 0.000 0.463 41 C N 1.143 120.368 119.300 -0.125 0.000 2.560 41 C HA 0.411 4.871 4.460 -0.000 0.000 0.334 41 C C 1.250 176.194 174.990 -0.076 0.000 1.404 41 C CA -0.520 58.447 59.018 -0.084 0.000 2.410 41 C CB 0.080 27.767 27.740 -0.089 0.000 2.268 41 C HN 1.026 nan 8.230 nan 0.000 0.673 42 M N 1.467 121.046 119.600 -0.035 0.000 2.502 42 M HA 0.056 4.536 4.480 -0.000 0.000 0.243 42 M C 1.572 177.860 176.300 -0.020 0.000 1.130 42 M CA 0.551 55.870 55.300 0.031 0.000 1.055 42 M CB -0.581 32.042 32.600 0.038 0.000 1.457 42 M HN 0.926 nan 8.290 nan 0.000 0.488 43 N N -0.160 118.480 118.700 -0.100 0.000 2.268 43 N HA 0.040 4.780 4.740 -0.000 0.000 0.204 43 N C 0.981 176.411 175.510 -0.133 0.000 1.124 43 N CA -0.230 52.748 53.050 -0.121 0.000 0.838 43 N CB 0.237 38.636 38.487 -0.147 0.000 0.994 43 N HN 0.002 nan 8.380 nan 0.000 0.489 44 V N 1.647 121.432 119.914 -0.216 0.000 2.278 44 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 44 V C 1.564 177.639 176.094 -0.033 0.000 1.062 44 V CA 2.024 64.187 62.300 -0.229 0.000 1.038 44 V CB -0.475 30.974 31.823 -0.624 0.000 0.646 44 V HN 0.386 nan 8.190 nan 0.000 0.447 45 D N -0.674 119.762 120.400 0.059 0.000 2.310 45 D HA -0.071 4.569 4.640 -0.000 0.000 0.212 45 D C 1.894 178.303 176.300 0.181 0.000 0.965 45 D CA 0.777 54.919 54.000 0.238 0.000 0.879 45 D CB 0.033 41.028 40.800 0.325 0.000 0.921 45 D HN 0.382 nan 8.370 nan 0.000 0.510 46 V N 0.247 120.199 119.914 0.063 0.000 2.436 46 V HA -0.058 4.061 4.120 -0.000 0.000 0.240 46 V C 2.552 178.663 176.094 0.028 0.000 1.040 46 V CA 0.512 62.833 62.300 0.035 0.000 1.052 46 V CB -0.267 31.530 31.823 -0.044 0.000 0.707 46 V HN 0.145 nan 8.190 nan 0.000 0.469 47 L N -0.333 120.877 121.223 -0.021 0.000 2.042 47 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 47 L C 2.443 179.363 176.870 0.083 0.000 1.076 47 L CA 1.693 56.521 54.840 -0.020 0.000 0.749 47 L CB -0.528 41.452 42.059 -0.132 0.000 0.893 47 L HN 0.317 nan 8.230 nan 0.000 0.432 48 L N -0.322 120.939 121.223 0.065 0.000 1.988 48 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 48 L C -0.066 176.696 176.870 -0.180 0.000 1.071 48 L CA 1.302 56.125 54.840 -0.027 0.000 0.744 48 L CB -2.061 40.013 42.059 0.024 0.000 0.893 48 L HN 0.238 nan 8.230 nan 0.000 0.433 49 P HA -0.120 nan 4.420 nan 0.000 0.218 49 P C 1.521 178.826 177.300 0.008 0.000 1.149 49 P CA 1.461 64.520 63.100 -0.068 0.000 0.817 49 P CB -0.152 31.640 31.700 0.152 0.000 0.785 50 T N 0.275 114.868 114.554 0.065 0.000 2.746 50 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 50 T C 2.060 176.846 174.700 0.143 0.000 1.039 50 T CA 1.831 64.010 62.100 0.131 0.000 1.142 50 T CB -0.798 68.152 68.868 0.136 0.000 0.866 50 T HN 0.098 nan 8.240 nan 0.000 0.444 51 A N 0.777 123.662 122.820 0.108 0.000 1.930 51 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 51 A C 2.559 180.146 177.584 0.006 0.000 1.175 51 A CA 1.120 53.213 52.037 0.093 0.000 0.627 51 A CB -0.824 18.227 19.000 0.086 0.000 0.815 51 A HN 0.363 nan 8.150 nan 0.000 0.443 52 V N -1.002 118.878 119.914 -0.056 0.000 2.307 52 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 52 V C 2.631 178.691 176.094 -0.056 0.000 1.045 52 V CA 1.913 64.163 62.300 -0.082 0.000 1.024 52 V CB -1.130 30.600 31.823 -0.154 0.000 0.651 52 V HN 0.695 nan 8.190 nan 0.000 0.449 53 C N -0.165 119.115 119.300 -0.033 0.000 2.413 53 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 53 C C 2.831 177.767 174.990 -0.090 0.000 1.248 53 C CA 1.689 60.684 59.018 -0.039 0.000 1.742 53 C CB -0.919 26.824 27.740 0.005 0.000 2.017 53 C HN 0.602 nan 8.230 nan 0.000 0.481 54 K N 0.458 120.813 120.400 -0.076 0.000 2.009 54 K HA -0.191 4.128 4.320 -0.000 0.000 0.210 54 K C 2.259 178.788 176.600 -0.118 0.000 1.049 54 K CA 1.607 57.797 56.287 -0.163 0.000 0.929 54 K CB -0.193 32.313 32.500 0.010 0.000 0.714 54 K HN 0.434 nan 8.250 nan 0.000 0.440 55 R N 0.012 120.474 120.500 -0.063 0.000 2.075 55 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 55 R C 2.311 178.573 176.300 -0.064 0.000 1.126 55 R CA 1.283 57.350 56.100 -0.056 0.000 0.963 55 R CB -0.259 30.015 30.300 -0.043 0.000 0.858 55 R HN 0.055 nan 8.270 nan 0.000 0.435 56 V N 0.887 120.758 119.914 -0.072 0.000 2.295 56 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 56 V C 2.386 178.437 176.094 -0.072 0.000 1.049 56 V CA 1.994 64.252 62.300 -0.071 0.000 1.024 56 V CB -0.708 31.066 31.823 -0.080 0.000 0.648 56 V HN 0.428 nan 8.190 nan 0.000 0.447 57 A N -0.485 122.278 122.820 -0.095 0.000 1.940 57 A HA -0.266 4.053 4.320 -0.000 0.000 0.219 57 A C 2.159 179.686 177.584 -0.096 0.000 1.176 57 A CA 1.991 53.964 52.037 -0.106 0.000 0.631 57 A CB -0.492 18.406 19.000 -0.169 0.000 0.814 57 A HN 0.636 nan 8.150 nan 0.000 0.446 58 E N -0.710 119.432 120.200 -0.097 0.000 2.077 58 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 58 E C 2.371 178.940 176.600 -0.051 0.000 0.989 58 E CA 1.024 57.381 56.400 -0.072 0.000 0.800 58 E CB -0.136 29.527 29.700 -0.061 0.000 0.746 58 E HN 0.491 nan 8.360 nan 0.000 0.452 59 R N 0.395 120.867 120.500 -0.047 0.000 2.090 59 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 59 R C 2.423 178.705 176.300 -0.031 0.000 1.110 59 R CA 1.202 57.281 56.100 -0.035 0.000 0.973 59 R CB -0.132 30.149 30.300 -0.032 0.000 0.869 59 R HN 0.335 nan 8.270 nan 0.000 0.440 60 I N -3.735 116.814 120.570 -0.035 0.000 4.018 60 I HA 0.382 4.552 4.170 -0.000 0.000 0.337 60 I C 0.582 176.680 176.117 -0.031 0.000 1.327 60 I CA 0.372 61.656 61.300 -0.025 0.000 1.100 60 I CB 0.828 38.818 38.000 -0.016 0.000 1.025 60 I HN 0.144 nan 8.210 nan 0.000 0.396 61 G N 1.843 110.618 108.800 -0.042 0.000 2.182 61 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.248 61 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.248 61 G C 0.175 175.042 174.900 -0.055 0.000 1.042 61 G CA 0.118 45.190 45.100 -0.047 0.000 0.775 61 G HN 0.939 nan 8.290 nan 0.000 0.501 62 A N -0.938 121.846 122.820 -0.061 0.000 2.261 62 A HA 0.960 5.280 4.320 -0.000 0.000 0.323 62 A C 0.163 177.703 177.584 -0.073 0.000 1.107 62 A CA -0.642 51.357 52.037 -0.063 0.000 0.883 62 A CB 1.105 20.074 19.000 -0.051 0.000 1.251 62 A HN 0.835 nan 8.150 nan 0.000 0.502 63 L N -0.011 121.182 121.223 -0.050 0.000 2.333 63 L HA 0.605 4.944 4.340 -0.000 0.000 0.269 63 L C -1.058 175.797 176.870 -0.025 0.000 1.010 63 L CA -0.994 53.826 54.840 -0.033 0.000 0.818 63 L CB 2.111 44.202 42.059 0.055 0.000 1.306 63 L HN 0.402 nan 8.230 nan 0.000 0.430 64 V N 2.674 122.553 119.914 -0.059 0.000 2.448 64 V HA 0.414 4.533 4.120 -0.000 0.000 0.295 64 V C 0.286 176.473 176.094 0.154 0.000 1.025 64 V CA -0.625 61.675 62.300 -0.001 0.000 0.859 64 V CB 1.614 33.342 31.823 -0.158 0.000 0.988 64 V HN 0.625 nan 8.190 nan 0.000 0.431 65 M N 4.924 124.615 119.600 0.153 0.000 2.247 65 M HA 0.405 4.885 4.480 -0.000 0.000 0.326 65 M C -2.347 174.054 176.300 0.169 0.000 1.134 65 M CA -2.295 53.098 55.300 0.155 0.000 1.136 65 M CB 0.274 32.951 32.600 0.128 0.000 1.454 65 M HN 0.283 nan 8.290 nan 0.000 0.467 66 P HA 0.070 nan 4.420 nan 0.000 0.264 66 P C 0.008 177.361 177.300 0.089 0.000 1.183 66 P CA 0.119 63.273 63.100 0.092 0.000 0.763 66 P CB 0.206 31.939 31.700 0.054 0.000 0.807 67 G N 2.996 111.842 108.800 0.076 0.000 2.503 67 G HA2 0.358 4.318 3.960 -0.000 0.000 0.257 67 G HA3 0.358 4.318 3.960 -0.000 0.000 0.257 67 G C -0.493 174.446 174.900 0.064 0.000 1.214 67 G CA -0.709 44.438 45.100 0.077 0.000 0.839 67 G HN 0.428 nan 8.290 nan 0.000 0.559 68 L N 1.938 123.210 121.223 0.081 0.000 2.315 68 L HA 0.129 4.469 4.340 -0.000 0.000 0.283 68 L C 1.236 178.133 176.870 0.046 0.000 1.089 68 L CA -0.511 54.382 54.840 0.088 0.000 0.833 68 L CB 1.324 43.452 42.059 0.115 0.000 1.170 68 L HN 0.569 nan 8.230 nan 0.000 0.442 69 Q N 2.636 122.435 119.800 -0.002 0.000 2.354 69 Q HA 0.051 4.391 4.340 -0.000 0.000 0.203 69 Q C -0.525 175.224 176.000 -0.418 0.000 0.933 69 Q CA 0.976 56.642 55.803 -0.228 0.000 0.901 69 Q CB 0.205 28.733 28.738 -0.349 0.000 1.007 69 Q HN 0.516 nan 8.270 nan 0.000 0.495 70 Y N -0.472 119.838 120.300 0.017 0.000 2.376 70 Y HA 0.622 5.172 4.550 -0.001 0.000 0.340 70 Y C 0.709 176.625 175.900 0.025 0.000 0.965 70 Y CA -0.809 57.291 58.100 0.001 0.000 1.078 70 Y CB 1.962 40.420 38.460 -0.002 0.000 1.193 70 Y HN -0.102 nan 8.280 nan 0.000 0.452 71 G N 0.645 109.526 108.800 0.135 0.000 3.108 71 G HA2 0.299 4.259 3.960 -0.000 0.000 0.268 71 G HA3 0.299 4.259 3.960 -0.000 0.000 0.268 71 G C -1.858 173.159 174.900 0.196 0.000 1.361 71 G CA -0.751 44.457 45.100 0.179 0.000 1.047 71 G HN 0.485 nan 8.290 nan 0.000 0.540 72 Y N 0.745 121.153 120.300 0.180 0.000 2.426 72 Y HA 0.302 4.851 4.550 -0.001 0.000 0.344 72 Y C 1.163 177.181 175.900 0.197 0.000 1.256 72 Y CA -0.020 58.125 58.100 0.075 0.000 1.451 72 Y CB 0.534 38.993 38.460 -0.003 0.000 1.342 72 Y HN 0.352 nan 8.280 nan 0.000 0.600 73 K N 2.724 122.506 120.400 -1.029 0.000 2.504 73 K HA -0.016 4.304 4.320 -0.000 0.000 0.278 73 K C 0.207 176.702 176.600 -0.174 0.000 1.025 73 K CA 0.373 56.298 56.287 -0.603 0.000 1.093 73 K CB 0.165 32.185 32.500 -0.799 0.000 0.873 73 K HN 0.603 nan 8.250 nan 0.000 0.483 74 S N 3.244 118.964 115.700 0.033 0.000 2.549 74 S HA -0.029 4.441 4.470 -0.000 0.000 0.286 74 S C -0.316 174.340 174.600 0.094 0.000 1.314 74 S CA -0.486 57.782 58.200 0.113 0.000 1.062 74 S CB 0.386 63.629 63.200 0.071 0.000 0.865 74 S HN 0.307 nan 8.310 nan 0.000 0.498 75 Q N 3.027 122.879 119.800 0.086 0.000 2.274 75 Q HA 0.217 4.556 4.340 -0.000 0.000 0.260 75 Q C 0.940 176.930 176.000 -0.015 0.000 0.974 75 Q CA -0.477 55.384 55.803 0.097 0.000 0.876 75 Q CB 1.448 30.276 28.738 0.150 0.000 1.297 75 Q HN 0.941 nan 8.270 nan 0.000 0.446 76 Q N 2.425 122.196 119.800 -0.047 0.000 2.096 76 Q HA -0.228 4.112 4.340 -0.000 0.000 0.208 76 Q C 0.699 176.526 176.000 -0.288 0.000 0.993 76 Q CA 2.148 57.885 55.803 -0.110 0.000 0.862 76 Q CB 0.224 28.854 28.738 -0.180 0.000 0.915 76 Q HN 0.453 nan 8.270 nan 0.000 0.416 77 K N -0.556 119.544 120.400 -0.500 0.000 2.439 77 K HA -0.029 4.291 4.320 -0.000 0.000 0.197 77 K C 1.646 178.078 176.600 -0.281 0.000 1.041 77 K CA 1.110 57.006 56.287 -0.651 0.000 0.970 77 K CB 0.320 32.414 32.500 -0.677 0.000 0.773 77 K HN 0.306 nan 8.250 nan 0.000 0.479 78 S N -2.489 113.081 115.700 -0.216 0.000 2.631 78 S HA 0.150 4.620 4.470 -0.000 0.000 0.246 78 S C 1.345 175.765 174.600 -0.300 0.000 1.068 78 S CA -0.033 58.029 58.200 -0.231 0.000 0.995 78 S CB 1.222 64.307 63.200 -0.192 0.000 0.944 78 S HN 0.201 nan 8.310 nan 0.000 0.529 79 G N -0.302 108.271 108.800 -0.379 0.000 4.213 79 G HA2 0.513 4.473 3.960 -0.000 0.000 0.274 79 G HA3 0.513 4.473 3.960 -0.000 0.000 0.274 79 G C 0.901 175.441 174.900 -0.599 0.000 1.033 79 G CA -0.008 44.580 45.100 -0.854 0.000 0.822 79 G HN 1.260 nan 8.290 nan 0.000 0.432 80 G N -0.604 108.067 108.800 -0.215 0.000 2.336 80 G HA2 0.324 4.284 3.960 -0.000 0.000 0.233 80 G HA3 0.324 4.284 3.960 -0.000 0.000 0.233 80 G C 1.026 176.074 174.900 0.246 0.000 1.053 80 G CA 0.906 46.008 45.100 0.003 0.000 0.625 80 G HN 2.349 nan 8.290 nan 0.000 0.511 81 G N -0.968 107.930 108.800 0.164 0.000 2.465 81 G HA2 0.188 4.148 3.960 -0.000 0.000 0.681 81 G HA3 0.188 4.148 3.960 -0.000 0.000 0.681 81 G C -0.101 174.980 174.900 0.302 0.000 1.340 81 G CA 0.556 45.853 45.100 0.328 0.000 0.884 81 G HN 0.811 nan 8.290 nan 0.000 0.650 82 N N 0.126 118.990 118.700 0.274 0.000 2.449 82 N HA -0.083 4.657 4.740 -0.000 0.000 0.191 82 N C 1.656 177.272 175.510 0.177 0.000 1.161 82 N CA 0.752 53.903 53.050 0.168 0.000 0.863 82 N CB -0.074 38.468 38.487 0.092 0.000 0.980 82 N HN 0.741 nan 8.380 nan 0.000 0.458 83 H N -1.498 117.647 119.070 0.124 0.000 2.548 83 H HA 0.051 4.607 4.556 0.000 0.000 0.268 83 H C 0.074 175.396 175.328 -0.009 0.000 0.975 83 H CA -0.278 55.787 56.048 0.028 0.000 1.195 83 H CB -0.689 29.046 29.762 -0.045 0.000 1.397 83 H HN -0.025 nan 8.280 nan 0.000 0.572 84 F N 3.207 122.877 119.950 -0.466 0.000 2.506 84 F HA 0.256 4.783 4.527 -0.000 0.000 0.351 84 F C -1.531 174.208 175.800 -0.101 0.000 1.136 84 F CA -1.942 55.887 58.000 -0.285 0.000 1.298 84 F CB 0.286 39.142 39.000 -0.240 0.000 1.145 84 F HN 0.064 nan 8.300 nan 0.000 0.593 85 P HA 0.257 nan 4.420 nan 0.000 0.272 85 P C 0.664 178.033 177.300 0.114 0.000 1.230 85 P CA 0.543 63.698 63.100 0.091 0.000 0.788 85 P CB 0.839 32.581 31.700 0.071 0.000 0.949 86 G N 0.512 109.360 108.800 0.079 0.000 2.900 86 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.223 86 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.223 86 G C 0.317 175.261 174.900 0.073 0.000 1.293 86 G CA 0.414 45.557 45.100 0.072 0.000 0.792 86 G HN 0.694 nan 8.290 nan 0.000 0.527 87 T N 2.698 117.299 114.554 0.077 0.000 2.866 87 T HA 0.438 4.787 4.350 -0.000 0.000 0.293 87 T C 0.103 174.844 174.700 0.069 0.000 1.005 87 T CA 1.424 63.560 62.100 0.062 0.000 1.162 87 T CB 0.652 69.555 68.868 0.058 0.000 0.968 87 T HN 0.508 nan 8.240 nan 0.000 0.530 88 T N 4.114 118.722 114.554 0.090 0.000 2.963 88 T HA 0.429 4.778 4.350 -0.000 0.000 0.328 88 T C -0.278 174.506 174.700 0.141 0.000 1.048 88 T CA -0.674 61.501 62.100 0.125 0.000 1.033 88 T CB 0.898 69.904 68.868 0.229 0.000 1.010 88 T HN 0.474 nan 8.240 nan 0.000 0.469 89 S N 2.942 118.667 115.700 0.042 0.000 2.578 89 S HA 0.670 5.140 4.470 -0.000 0.000 0.301 89 S C -0.057 174.521 174.600 -0.036 0.000 1.091 89 S CA -0.925 57.276 58.200 0.001 0.000 1.032 89 S CB 1.111 64.258 63.200 -0.089 0.000 1.064 89 S HN 0.489 nan 8.310 nan 0.000 0.508 90 L N 1.627 122.841 121.223 -0.015 0.000 2.399 90 L HA 0.437 4.776 4.340 -0.000 0.000 0.266 90 L C -0.019 176.826 176.870 -0.042 0.000 1.114 90 L CA -0.984 53.842 54.840 -0.024 0.000 0.804 90 L CB 0.497 42.571 42.059 0.026 0.000 1.146 90 L HN 0.498 nan 8.230 nan 0.000 0.451 91 D N 0.941 121.321 120.400 -0.032 0.000 2.362 91 D HA 0.083 4.723 4.640 -0.000 0.000 0.242 91 D C 1.027 177.300 176.300 -0.044 0.000 1.132 91 D CA 0.348 54.343 54.000 -0.009 0.000 0.907 91 D CB 1.495 42.287 40.800 -0.013 0.000 1.195 91 D HN 0.693 nan 8.370 nan 0.000 0.429 92 G N 1.031 109.744 108.800 -0.146 0.000 2.476 92 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 92 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 92 G C 1.410 176.226 174.900 -0.140 0.000 1.164 92 G CA 1.218 45.954 45.100 -0.607 0.000 0.768 92 G HN 0.543 nan 8.290 nan 0.000 0.560 93 A N 0.092 122.898 122.820 -0.023 0.000 1.972 93 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 93 A C 2.533 180.126 177.584 0.016 0.000 1.169 93 A CA 2.428 54.479 52.037 0.024 0.000 0.635 93 A CB -0.790 18.223 19.000 0.022 0.000 0.810 93 A HN 0.324 nan 8.150 nan 0.000 0.446 94 T N -0.027 114.525 114.554 -0.003 0.000 2.737 94 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 94 T C 1.837 176.551 174.700 0.023 0.000 1.038 94 T CA 1.442 63.544 62.100 0.004 0.000 1.144 94 T CB -0.336 68.526 68.868 -0.009 0.000 0.866 94 T HN 0.316 nan 8.240 nan 0.000 0.434 95 L N 1.177 122.415 121.223 0.024 0.000 2.027 95 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 95 L C 2.501 179.424 176.870 0.089 0.000 1.074 95 L CA 1.874 56.754 54.840 0.068 0.000 0.745 95 L CB -1.384 40.722 42.059 0.079 0.000 0.898 95 L HN 0.158 nan 8.230 nan 0.000 0.433 96 T N -0.345 114.270 114.554 0.101 0.000 2.665 96 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 96 T C 1.657 176.391 174.700 0.056 0.000 1.035 96 T CA 1.501 63.664 62.100 0.105 0.000 1.151 96 T CB -0.927 68.018 68.868 0.127 0.000 0.862 96 T HN 0.613 nan 8.240 nan 0.000 0.438 97 G N 0.569 109.393 108.800 0.041 0.000 2.432 97 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 97 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 97 G C 1.705 176.616 174.900 0.019 0.000 1.135 97 G CA 1.384 46.497 45.100 0.021 0.000 0.767 97 G HN 0.451 nan 8.290 nan 0.000 0.550 98 T N 0.792 115.365 114.554 0.033 0.000 2.737 98 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 98 T C 2.558 177.278 174.700 0.034 0.000 1.038 98 T CA 1.208 63.329 62.100 0.036 0.000 1.144 98 T CB -0.268 68.632 68.868 0.055 0.000 0.866 98 T HN 0.058 nan 8.240 nan 0.000 0.434 99 V N 1.523 121.464 119.914 0.044 0.000 2.295 99 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 99 V C 2.661 178.754 176.094 -0.000 0.000 1.049 99 V CA 1.900 64.223 62.300 0.037 0.000 1.024 99 V CB -0.690 31.166 31.823 0.055 0.000 0.648 99 V HN 0.499 nan 8.190 nan 0.000 0.447 100 Q N -0.317 119.477 119.800 -0.010 0.000 2.061 100 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 100 Q C 1.973 177.937 176.000 -0.060 0.000 0.984 100 Q CA 2.221 57.997 55.803 -0.045 0.000 0.846 100 Q CB -0.137 28.581 28.738 -0.033 0.000 0.902 100 Q HN 0.630 nan 8.270 nan 0.000 0.421 101 D N 0.248 120.628 120.400 -0.035 0.000 2.117 101 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 101 D C 1.891 178.160 176.300 -0.051 0.000 0.987 101 D CA 1.077 55.054 54.000 -0.039 0.000 0.829 101 D CB -0.171 40.619 40.800 -0.017 0.000 0.961 101 D HN 0.355 nan 8.370 nan 0.000 0.460 102 I N 0.576 121.127 120.570 -0.032 0.000 2.252 102 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 102 I C 2.348 178.426 176.117 -0.064 0.000 1.102 102 I CA 0.666 61.951 61.300 -0.025 0.000 1.385 102 I CB -0.090 37.921 38.000 0.019 0.000 1.064 102 I HN -0.040 nan 8.210 nan 0.000 0.414 103 I N 0.340 120.851 120.570 -0.098 0.000 2.179 103 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 103 I C 2.795 178.723 176.117 -0.315 0.000 1.088 103 I CA 1.294 62.457 61.300 -0.227 0.000 1.357 103 I CB -0.471 37.348 38.000 -0.301 0.000 1.051 103 I HN 0.219 nan 8.210 nan 0.000 0.409 104 R N 1.002 121.364 120.500 -0.229 0.000 2.091 104 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 104 R C 2.138 178.333 176.300 -0.176 0.000 1.136 104 R CA 1.645 57.628 56.100 -0.195 0.000 0.959 104 R CB -0.100 30.125 30.300 -0.126 0.000 0.856 104 R HN 0.341 nan 8.270 nan 0.000 0.437 105 E N 0.655 120.747 120.200 -0.179 0.000 2.072 105 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 105 E C 2.182 178.446 176.600 -0.559 0.000 0.982 105 E CA 0.926 57.165 56.400 -0.268 0.000 0.803 105 E CB -0.151 29.437 29.700 -0.186 0.000 0.755 105 E HN 0.421 nan 8.360 nan 0.000 0.453 106 L N 0.594 121.608 121.223 -0.349 0.000 2.046 106 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 106 L C 2.574 179.463 176.870 0.031 0.000 1.077 106 L CA 1.163 55.899 54.840 -0.174 0.000 0.747 106 L CB -0.546 41.612 42.059 0.165 0.000 0.896 106 L HN 0.069 nan 8.230 nan 0.000 0.432 107 A N 0.050 122.897 122.820 0.045 0.000 1.933 107 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 107 A C 2.433 180.060 177.584 0.073 0.000 1.175 107 A CA 1.667 53.790 52.037 0.143 0.000 0.628 107 A CB -0.574 18.401 19.000 -0.042 0.000 0.814 107 A HN 0.360 nan 8.150 nan 0.000 0.444 108 R N -0.723 119.763 120.500 -0.023 0.000 2.105 108 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 108 R C 1.843 178.236 176.300 0.155 0.000 1.135 108 R CA 1.908 58.028 56.100 0.033 0.000 0.967 108 R CB -0.515 29.785 30.300 -0.000 0.000 0.861 108 R HN 0.799 nan 8.270 nan 0.000 0.442 109 H N -1.871 117.278 119.070 0.131 0.000 2.491 109 H HA 0.019 4.575 4.556 -0.000 0.000 0.290 109 H C 1.196 176.593 175.328 0.116 0.000 1.050 109 H CA 0.322 56.470 56.048 0.167 0.000 1.309 109 H CB 0.297 30.234 29.762 0.293 0.000 1.392 109 H HN 0.632 nan 8.280 nan 0.000 0.554 110 G N 0.024 108.951 108.800 0.212 0.000 2.184 110 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.206 110 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.206 110 G C 0.404 175.351 174.900 0.079 0.000 0.995 110 G CA -0.089 45.083 45.100 0.121 0.000 0.651 110 G HN 0.624 nan 8.290 nan 0.000 0.511 111 A N -0.041 122.854 122.820 0.124 0.000 2.445 111 A HA 0.726 5.046 4.320 -0.000 0.000 0.242 111 A C 1.250 178.766 177.584 -0.113 0.000 1.075 111 A CA 0.527 52.572 52.037 0.013 0.000 0.777 111 A CB 0.330 19.392 19.000 0.104 0.000 1.013 111 A HN 0.307 nan 8.150 nan 0.000 0.493 112 R N 0.329 120.573 120.500 -0.426 0.000 2.539 112 R HA 0.145 4.484 4.340 -0.000 0.000 0.342 112 R C -0.578 175.106 176.300 -1.026 0.000 0.941 112 R CA 0.204 55.849 56.100 -0.757 0.000 1.146 112 R CB 0.508 30.618 30.300 -0.316 0.000 1.541 112 R HN 0.784 nan 8.270 nan 0.000 0.525 113 R N 0.791 120.745 120.500 -0.910 0.000 2.473 113 R HA 0.438 4.778 4.340 -0.000 0.000 0.303 113 R C -1.357 174.542 176.300 -0.668 0.000 1.002 113 R CA -0.687 54.792 56.100 -1.036 0.000 0.884 113 R CB 2.037 31.463 30.300 -1.457 0.000 1.173 113 R HN -0.175 nan 8.270 nan 0.000 0.464 114 L N 2.923 123.962 121.223 -0.307 0.000 2.386 114 L HA 0.562 4.902 4.340 -0.000 0.000 0.271 114 L C -1.350 175.642 176.870 0.203 0.000 0.993 114 L CA -0.761 54.094 54.840 0.025 0.000 0.819 114 L CB 2.396 44.594 42.059 0.232 0.000 1.294 114 L HN 0.346 nan 8.230 nan 0.000 0.414 115 V N 6.108 126.124 119.914 0.170 0.000 2.357 115 V HA 0.440 4.560 4.120 -0.000 0.000 0.284 115 V C -0.298 175.869 176.094 0.123 0.000 1.018 115 V CA -0.472 61.932 62.300 0.173 0.000 0.841 115 V CB 1.443 33.355 31.823 0.148 0.000 0.991 115 V HN 0.573 nan 8.190 nan 0.000 0.437 116 L N 5.555 126.846 121.223 0.114 0.000 2.257 116 L HA 0.531 4.871 4.340 -0.000 0.000 0.290 116 L C 0.007 176.925 176.870 0.080 0.000 1.044 116 L CA 0.227 55.127 54.840 0.099 0.000 0.810 116 L CB 1.223 43.340 42.059 0.096 0.000 1.193 116 L HN 0.653 nan 8.230 nan 0.000 0.425 117 M N 4.383 124.037 119.600 0.089 0.000 2.055 117 M HA 0.335 4.815 4.480 -0.000 0.000 0.346 117 M C -0.498 175.885 176.300 0.139 0.000 1.074 117 M CA -0.525 54.831 55.300 0.092 0.000 1.009 117 M CB 0.503 33.157 32.600 0.090 0.000 1.423 117 M HN 0.507 nan 8.290 nan 0.000 0.410 118 N N 2.800 121.564 118.700 0.107 0.000 2.520 118 N HA 0.374 5.114 4.740 -0.000 0.000 0.273 118 N C 0.559 176.264 175.510 0.325 0.000 1.155 118 N CA 0.305 53.459 53.050 0.173 0.000 0.967 118 N CB 1.447 39.988 38.487 0.091 0.000 1.092 118 N HN 0.773 nan 8.380 nan 0.000 0.457 119 G N 0.893 109.991 108.800 0.496 0.000 3.228 119 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.245 119 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.245 119 G C -0.496 174.897 174.900 0.822 0.000 1.051 119 G CA 0.032 45.594 45.100 0.769 0.000 0.809 119 G HN 0.710 nan 8.290 nan 0.000 0.531 120 H N -1.064 118.347 119.070 0.568 0.000 3.013 120 H HA 0.346 4.902 4.556 -0.001 0.000 0.326 120 H C 0.505 176.129 175.328 0.493 0.000 0.973 120 H CA -1.152 55.171 56.048 0.458 0.000 1.369 120 H CB 0.786 30.747 29.762 0.332 0.000 1.598 120 H HN -0.022 nan 8.280 nan 0.000 0.518 121 Y N 3.799 124.176 120.300 0.128 0.000 2.102 121 Y HA -0.300 4.250 4.550 -0.001 0.000 0.280 121 Y C 1.569 177.488 175.900 0.031 0.000 1.178 121 Y CA 2.524 60.719 58.100 0.158 0.000 1.146 121 Y CB 0.189 38.646 38.460 -0.006 0.000 0.968 121 Y HN 0.745 nan 8.280 nan 0.000 0.504 122 E N 0.021 120.126 120.200 -0.159 0.000 2.267 122 E HA -0.184 4.165 4.350 -0.000 0.000 0.197 122 E C 1.683 178.415 176.600 0.221 0.000 0.998 122 E CA 1.134 57.548 56.400 0.023 0.000 0.830 122 E CB -0.265 29.486 29.700 0.084 0.000 0.751 122 E HN 0.489 nan 8.360 nan 0.000 0.491 123 N N -0.333 118.505 118.700 0.230 0.000 2.396 123 N HA -0.047 4.693 4.740 -0.000 0.000 0.180 123 N C 1.413 177.035 175.510 0.188 0.000 1.028 123 N CA 0.716 53.968 53.050 0.338 0.000 0.893 123 N CB -0.105 38.584 38.487 0.338 0.000 0.967 123 N HN 0.028 nan 8.380 nan 0.000 0.440 124 S N 1.040 116.742 115.700 0.004 0.000 2.368 124 S HA -0.144 4.325 4.470 -0.000 0.000 0.226 124 S C 1.825 176.334 174.600 -0.151 0.000 1.044 124 S CA 1.163 59.306 58.200 -0.094 0.000 1.062 124 S CB -0.135 62.936 63.200 -0.215 0.000 0.931 124 S HN 0.289 nan 8.310 nan 0.000 0.440 125 M N 0.051 119.464 119.600 -0.311 0.000 2.319 125 M HA 0.121 4.601 4.480 -0.000 0.000 0.265 125 M C 1.642 177.604 176.300 -0.563 0.000 1.068 125 M CA 1.046 56.056 55.300 -0.483 0.000 1.118 125 M CB -1.418 30.791 32.600 -0.652 0.000 1.395 125 M HN 0.296 nan 8.290 nan 0.000 0.435 126 F N -0.075 119.797 119.950 -0.130 0.000 2.293 126 F HA -0.005 4.521 4.527 -0.001 0.000 0.297 126 F C 2.266 178.041 175.800 -0.041 0.000 1.089 126 F CA 0.570 58.510 58.000 -0.100 0.000 1.377 126 F CB -0.701 38.227 39.000 -0.120 0.000 1.051 126 F HN 0.006 nan 8.300 nan 0.000 0.511 127 I N -0.538 120.092 120.570 0.100 0.000 2.179 127 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 127 I C 2.312 178.436 176.117 0.011 0.000 1.088 127 I CA 0.886 62.227 61.300 0.067 0.000 1.357 127 I CB -0.495 37.544 38.000 0.064 0.000 1.051 127 I HN -0.079 nan 8.210 nan 0.000 0.409 128 V N 0.806 120.694 119.914 -0.043 0.000 2.332 128 V HA -0.308 3.811 4.120 -0.000 0.000 0.248 128 V C 2.517 178.576 176.094 -0.057 0.000 1.055 128 V CA 2.279 64.541 62.300 -0.062 0.000 1.038 128 V CB -0.591 31.167 31.823 -0.107 0.000 0.651 128 V HN 0.446 nan 8.190 nan 0.000 0.450 129 E N 0.698 120.856 120.200 -0.070 0.000 2.072 129 E HA -0.088 4.261 4.350 -0.000 0.000 0.191 129 E C 2.202 178.791 176.600 -0.018 0.000 0.985 129 E CA 1.482 57.852 56.400 -0.049 0.000 0.801 129 E CB -0.768 28.903 29.700 -0.048 0.000 0.750 129 E HN 0.462 nan 8.360 nan 0.000 0.452 130 G N 0.825 109.629 108.800 0.008 0.000 2.440 130 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 130 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 130 G C 1.693 176.579 174.900 -0.023 0.000 1.154 130 G CA 1.085 46.188 45.100 0.007 0.000 0.767 130 G HN 0.330 nan 8.290 nan 0.000 0.552 131 I N 0.697 121.257 120.570 -0.017 0.000 2.179 131 I HA -0.157 4.012 4.170 -0.000 0.000 0.242 131 I C 2.451 178.538 176.117 -0.050 0.000 1.088 131 I CA 1.679 62.963 61.300 -0.026 0.000 1.357 131 I CB -0.250 37.753 38.000 0.005 0.000 1.051 131 I HN 0.155 nan 8.210 nan 0.000 0.409 132 D N 0.847 121.220 120.400 -0.046 0.000 2.117 132 D HA -0.164 4.475 4.640 -0.000 0.000 0.197 132 D C 2.256 178.507 176.300 -0.082 0.000 0.987 132 D CA 1.283 55.249 54.000 -0.057 0.000 0.829 132 D CB -0.015 40.754 40.800 -0.051 0.000 0.961 132 D HN 0.216 nan 8.370 nan 0.000 0.460 133 L N -0.061 121.117 121.223 -0.074 0.000 2.083 133 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 133 L C 2.588 179.381 176.870 -0.129 0.000 1.083 133 L CA 1.065 55.852 54.840 -0.088 0.000 0.752 133 L CB -0.568 41.460 42.059 -0.052 0.000 0.899 133 L HN 0.088 nan 8.230 nan 0.000 0.433 134 A N 0.258 123.002 122.820 -0.127 0.000 1.898 134 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 134 A C 2.239 179.696 177.584 -0.212 0.000 1.181 134 A CA 1.292 53.225 52.037 -0.173 0.000 0.620 134 A CB -0.635 18.250 19.000 -0.192 0.000 0.819 134 A HN 0.351 nan 8.150 nan 0.000 0.442 135 L N -1.000 120.117 121.223 -0.177 0.000 2.141 135 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 135 L C 2.756 179.508 176.870 -0.196 0.000 1.094 135 L CA 1.477 56.225 54.840 -0.154 0.000 0.763 135 L CB -0.474 41.539 42.059 -0.077 0.000 0.908 135 L HN 0.486 nan 8.230 nan 0.000 0.437 136 R N 0.753 121.106 120.500 -0.245 0.000 2.073 136 R HA -0.198 4.141 4.340 -0.000 0.000 0.234 136 R C 2.050 177.906 176.300 -0.741 0.000 1.134 136 R CA 1.773 57.631 56.100 -0.405 0.000 0.952 136 R CB -0.105 29.991 30.300 -0.341 0.000 0.850 136 R HN 0.401 nan 8.270 nan 0.000 0.433 137 E N 0.451 120.320 120.200 -0.552 0.000 2.077 137 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 137 E C 2.141 178.595 176.600 -0.243 0.000 0.989 137 E CA 1.337 57.467 56.400 -0.449 0.000 0.800 137 E CB -0.084 29.505 29.700 -0.185 0.000 0.746 137 E HN 0.366 nan 8.360 nan 0.000 0.452 138 L N 0.579 121.681 121.223 -0.201 0.000 2.042 138 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 138 L C 2.708 179.544 176.870 -0.058 0.000 1.076 138 L CA 0.955 55.730 54.840 -0.108 0.000 0.749 138 L CB -0.387 41.603 42.059 -0.116 0.000 0.893 138 L HN 0.087 nan 8.230 nan 0.000 0.432 139 R N -0.558 119.878 120.500 -0.107 0.000 2.091 139 R HA -0.188 4.151 4.340 -0.000 0.000 0.238 139 R C 2.312 178.670 176.300 0.096 0.000 1.136 139 R CA 1.509 57.592 56.100 -0.027 0.000 0.959 139 R CB -0.371 29.893 30.300 -0.060 0.000 0.856 139 R HN 0.312 nan 8.270 nan 0.000 0.437 140 Y N -0.281 120.016 120.300 -0.006 0.000 2.333 140 Y HA -0.087 4.463 4.550 -0.001 0.000 0.290 140 Y C 2.033 177.932 175.900 -0.003 0.000 1.144 140 Y CA 0.646 58.743 58.100 -0.005 0.000 1.228 140 Y CB -0.608 37.846 38.460 -0.010 0.000 0.985 140 Y HN 0.064 nan 8.280 nan 0.000 0.542 141 A N -1.041 121.871 122.820 0.152 0.000 2.345 141 A HA 0.488 4.808 4.320 -0.000 0.000 0.225 141 A C 1.986 179.608 177.584 0.063 0.000 1.243 141 A CA 0.635 52.725 52.037 0.087 0.000 0.875 141 A CB -0.806 18.228 19.000 0.057 0.000 0.929 141 A HN 0.519 nan 8.150 nan 0.000 0.502 142 G N -0.640 108.201 108.800 0.068 0.000 2.159 142 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 142 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 142 G C 0.066 174.995 174.900 0.047 0.000 0.977 142 G CA 0.316 45.447 45.100 0.053 0.000 0.652 142 G HN 0.495 nan 8.290 nan 0.000 0.531 143 I N 0.644 121.241 120.570 0.045 0.000 2.297 143 I HA 0.327 4.496 4.170 -0.000 0.000 0.291 143 I C 1.062 177.213 176.117 0.056 0.000 1.033 143 I CA -0.112 61.220 61.300 0.054 0.000 1.253 143 I CB 1.512 39.547 38.000 0.059 0.000 1.396 143 I HN 0.104 nan 8.210 nan 0.000 0.476 144 Q N 3.355 123.192 119.800 0.063 0.000 2.139 144 Q HA 0.037 4.377 4.340 -0.000 0.000 0.219 144 Q C -0.045 176.001 176.000 0.077 0.000 0.805 144 Q CA 0.022 55.862 55.803 0.061 0.000 1.024 144 Q CB 0.696 29.460 28.738 0.044 0.000 1.163 144 Q HN 0.753 nan 8.270 nan 0.000 0.485 145 D N -0.834 119.622 120.400 0.093 0.000 2.462 145 D HA 0.007 4.646 4.640 -0.000 0.000 0.221 145 D C -0.164 176.191 176.300 0.092 0.000 1.173 145 D CA -0.402 53.644 54.000 0.077 0.000 0.831 145 D CB -0.305 40.522 40.800 0.044 0.000 1.001 145 D HN -0.030 nan 8.370 nan 0.000 0.499 146 F N 2.043 122.003 119.950 0.017 0.000 2.438 146 F HA 0.362 4.888 4.527 -0.000 0.000 0.356 146 F C 0.300 176.129 175.800 0.050 0.000 1.099 146 F CA -0.528 57.482 58.000 0.017 0.000 1.185 146 F CB 0.959 39.959 39.000 0.001 0.000 1.115 146 F HN -0.277 nan 8.300 nan 0.000 0.526 147 K N 5.149 125.558 120.400 0.016 0.000 2.324 147 K HA 0.709 5.029 4.320 -0.000 0.000 0.253 147 K C -2.055 174.713 176.600 0.281 0.000 0.932 147 K CA -0.713 55.694 56.287 0.200 0.000 0.799 147 K CB 1.716 34.378 32.500 0.271 0.000 1.154 147 K HN 0.477 nan 8.250 nan 0.000 0.425 148 V N 3.918 124.012 119.914 0.301 0.000 2.540 148 V HA 0.397 4.517 4.120 -0.000 0.000 0.302 148 V C -0.751 175.451 176.094 0.180 0.000 1.035 148 V CA -0.972 61.501 62.300 0.289 0.000 0.873 148 V CB 1.775 33.748 31.823 0.250 0.000 0.992 148 V HN 0.543 nan 8.190 nan 0.000 0.428 149 V N 5.375 125.398 119.914 0.182 0.000 2.398 149 V HA 0.515 4.635 4.120 -0.000 0.000 0.286 149 V C -0.262 175.877 176.094 0.076 0.000 1.026 149 V CA -0.474 61.861 62.300 0.058 0.000 0.868 149 V CB 1.895 33.706 31.823 -0.020 0.000 0.982 149 V HN 0.644 nan 8.190 nan 0.000 0.443 150 V N 6.718 126.655 119.914 0.039 0.000 2.495 150 V HA 0.712 4.831 4.120 -0.000 0.000 0.298 150 V C -0.460 175.637 176.094 0.006 0.000 1.031 150 V CA -0.605 61.712 62.300 0.029 0.000 0.871 150 V CB 1.413 33.246 31.823 0.016 0.000 0.988 150 V HN 0.797 nan 8.190 nan 0.000 0.432 151 L N 2.042 123.267 121.223 0.003 0.000 2.465 151 L HA 0.872 5.211 4.340 -0.000 0.000 0.257 151 L C -0.467 176.330 176.870 -0.122 0.000 0.988 151 L CA -0.523 54.308 54.840 -0.014 0.000 0.827 151 L CB 2.301 44.443 42.059 0.139 0.000 1.397 151 L HN 0.324 nan 8.230 nan 0.000 0.410 152 S N 0.594 116.086 115.700 -0.345 0.000 2.438 152 S HA 0.303 4.773 4.470 -0.000 0.000 0.316 152 S C 0.469 174.621 174.600 -0.748 0.000 1.084 152 S CA -0.394 57.303 58.200 -0.838 0.000 1.107 152 S CB 0.522 62.741 63.200 -1.634 0.000 0.981 152 S HN 0.815 nan 8.310 nan 0.000 0.466 153 Y N 1.975 122.073 120.300 -0.338 0.000 2.228 153 Y HA -0.240 4.309 4.550 -0.000 0.000 0.285 153 Y C 1.629 177.618 175.900 0.148 0.000 1.178 153 Y CA 1.544 59.640 58.100 -0.008 0.000 1.202 153 Y CB -0.856 37.676 38.460 0.120 0.000 0.974 153 Y HN 0.839 nan 8.280 nan 0.000 0.527 154 W N 0.982 122.004 121.300 -0.464 0.000 2.525 154 W HA 0.060 4.719 4.660 -0.001 0.000 0.259 154 W C 0.899 177.101 176.519 -0.529 0.000 1.253 154 W CA 0.662 57.711 57.345 -0.493 0.000 1.262 154 W CB -0.747 28.145 29.460 -0.947 0.000 1.122 154 W HN -0.066 nan 8.180 nan 0.000 0.607 155 D N 0.624 120.691 120.400 -0.555 0.000 2.378 155 D HA -0.108 4.532 4.640 -0.000 0.000 0.222 155 D C 0.944 177.016 176.300 -0.379 0.000 0.980 155 D CA 0.915 54.623 54.000 -0.487 0.000 0.907 155 D CB -0.509 39.980 40.800 -0.518 0.000 0.899 155 D HN 0.257 nan 8.370 nan 0.000 0.527 156 F N -0.140 119.735 119.950 -0.125 0.000 2.765 156 F HA 0.071 4.598 4.527 -0.000 0.000 0.302 156 F C 1.137 176.984 175.800 0.077 0.000 1.111 156 F CA 0.013 58.009 58.000 -0.007 0.000 1.359 156 F CB 0.528 39.548 39.000 0.033 0.000 1.097 156 F HN -0.280 nan 8.300 nan 0.000 0.577 157 V N 1.390 121.437 119.914 0.222 0.000 2.169 157 V HA 0.104 4.224 4.120 -0.000 0.000 0.271 157 V C 1.183 177.407 176.094 0.217 0.000 1.372 157 V CA -0.212 62.272 62.300 0.306 0.000 1.348 157 V CB -0.237 31.923 31.823 0.562 0.000 1.379 157 V HN 0.171 nan 8.190 nan 0.000 0.491 158 K N 0.380 120.842 120.400 0.103 0.000 2.029 158 K HA 0.018 4.337 4.320 -0.000 0.000 0.205 158 K C 0.823 177.470 176.600 0.078 0.000 1.042 158 K CA 0.280 56.599 56.287 0.053 0.000 0.949 158 K CB -0.009 32.475 32.500 -0.026 0.000 0.740 158 K HN 0.534 nan 8.250 nan 0.000 0.442 159 D N 2.648 123.091 120.400 0.072 0.000 2.772 159 D HA -0.084 4.556 4.640 -0.000 0.000 0.227 159 D C -1.512 174.823 176.300 0.058 0.000 1.114 159 D CA -0.869 53.167 54.000 0.061 0.000 0.832 159 D CB 0.915 41.755 40.800 0.066 0.000 1.154 159 D HN 0.003 nan 8.370 nan 0.000 0.514 160 P HA -0.152 nan 4.420 nan 0.000 0.220 160 P C 0.918 178.241 177.300 0.038 0.000 1.148 160 P CA 1.179 64.302 63.100 0.039 0.000 0.803 160 P CB 0.105 31.829 31.700 0.040 0.000 0.782 161 A N -0.115 122.730 122.820 0.041 0.000 1.969 161 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 161 A C 2.415 180.027 177.584 0.046 0.000 1.169 161 A CA 1.423 53.484 52.037 0.040 0.000 0.635 161 A CB -1.464 17.558 19.000 0.036 0.000 0.810 161 A HN 0.072 nan 8.150 nan 0.000 0.445 162 V N 0.493 120.441 119.914 0.057 0.000 2.379 162 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 162 V C 2.406 178.544 176.094 0.073 0.000 1.044 162 V CA 1.415 63.758 62.300 0.072 0.000 1.036 162 V CB -0.569 31.316 31.823 0.103 0.000 0.664 162 V HN 0.495 nan 8.190 nan 0.000 0.453 163 I N 0.258 120.857 120.570 0.050 0.000 2.208 163 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 163 I C 2.563 178.733 176.117 0.088 0.000 1.097 163 I CA 1.887 63.190 61.300 0.005 0.000 1.363 163 I CB -1.115 36.784 38.000 -0.169 0.000 1.051 163 I HN 0.489 nan 8.210 nan 0.000 0.413 164 Q N 0.684 120.523 119.800 0.065 0.000 2.084 164 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 164 Q C 2.252 178.292 176.000 0.067 0.000 0.978 164 Q CA 1.561 57.410 55.803 0.076 0.000 0.844 164 Q CB 0.015 28.785 28.738 0.053 0.000 0.898 164 Q HN 0.531 nan 8.270 nan 0.000 0.426 165 Q N -0.039 119.789 119.800 0.046 0.000 2.050 165 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 165 Q C 2.245 178.237 176.000 -0.012 0.000 0.980 165 Q CA 1.446 57.260 55.803 0.019 0.000 0.840 165 Q CB -0.024 28.725 28.738 0.018 0.000 0.898 165 Q HN 0.449 nan 8.270 nan 0.000 0.424 166 L N -1.171 120.042 121.223 -0.016 0.000 2.156 166 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 166 L C 0.344 176.983 176.870 -0.386 0.000 1.095 166 L CA 0.765 55.493 54.840 -0.187 0.000 0.770 166 L CB 0.089 42.051 42.059 -0.161 0.000 0.914 166 L HN 0.188 nan 8.230 nan 0.000 0.439 167 Y N -0.831 119.466 120.300 -0.007 0.000 2.658 167 Y HA 0.255 4.805 4.550 -0.000 0.000 0.362 167 Y C -1.607 174.309 175.900 0.027 0.000 1.017 167 Y CA -2.076 56.041 58.100 0.029 0.000 1.134 167 Y CB 0.135 38.649 38.460 0.090 0.000 1.144 167 Y HN -0.059 nan 8.280 nan 0.000 0.655 168 P HA -0.149 nan 4.420 nan 0.000 0.220 168 P C 0.696 178.037 177.300 0.070 0.000 1.148 168 P CA 1.396 64.536 63.100 0.066 0.000 0.803 168 P CB 0.562 32.278 31.700 0.025 0.000 0.782 169 E N -0.289 119.959 120.200 0.080 0.000 2.489 169 E HA 0.261 4.610 4.350 -0.000 0.000 0.193 169 E C 0.413 177.059 176.600 0.078 0.000 1.057 169 E CA 0.089 56.527 56.400 0.063 0.000 0.866 169 E CB -0.143 29.584 29.700 0.046 0.000 0.916 169 E HN 0.213 nan 8.360 nan 0.000 0.500 170 G N 1.657 110.531 108.800 0.124 0.000 3.069 170 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 170 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 170 G C -1.074 173.906 174.900 0.134 0.000 1.161 170 G CA -0.924 44.241 45.100 0.107 0.000 0.804 170 G HN 0.114 nan 8.290 nan 0.000 0.608 171 F N 3.811 123.689 119.950 -0.119 0.000 2.420 171 F HA 0.616 5.143 4.527 -0.000 0.000 0.352 171 F C 1.137 176.749 175.800 -0.314 0.000 1.108 171 F CA -1.572 56.184 58.000 -0.408 0.000 1.162 171 F CB 0.961 39.640 39.000 -0.535 0.000 1.118 171 F HN 0.371 nan 8.300 nan 0.000 0.510 172 L N 5.210 125.921 121.223 -0.855 0.000 2.607 172 L HA 0.324 4.664 4.340 -0.000 0.000 0.228 172 L C 0.615 176.971 176.870 -0.856 0.000 1.123 172 L CA 0.786 55.236 54.840 -0.649 0.000 0.890 172 L CB -0.840 40.989 42.059 -0.384 0.000 1.103 172 L HN 0.915 nan 8.230 nan 0.000 0.468 173 G N -1.682 106.096 108.800 -1.703 0.000 2.539 173 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 173 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 173 G C -0.555 173.798 174.900 -0.911 0.000 1.258 173 G CA -0.503 43.910 45.100 -1.145 0.000 0.846 173 G HN 0.173 nan 8.290 nan 0.000 0.647 174 W N 0.248 121.380 121.300 -0.279 0.000 2.584 174 W HA 0.101 4.761 4.660 -0.001 0.000 0.264 174 W C 2.448 178.825 176.519 -0.237 0.000 1.264 174 W CA 0.994 58.251 57.345 -0.147 0.000 1.306 174 W CB 0.198 29.627 29.460 -0.051 0.000 1.110 174 W HN 0.777 nan 8.180 nan 0.000 0.606 175 D N 1.393 121.772 120.400 -0.034 0.000 2.309 175 D HA -0.183 4.457 4.640 -0.000 0.000 0.212 175 D C 1.336 177.590 176.300 -0.077 0.000 0.968 175 D CA 1.248 55.190 54.000 -0.097 0.000 0.882 175 D CB -0.885 39.876 40.800 -0.066 0.000 0.918 175 D HN 0.437 nan 8.370 nan 0.000 0.503 176 I N -3.301 117.218 120.570 -0.085 0.000 3.927 176 I HA 0.267 4.437 4.170 -0.000 0.000 0.332 176 I C 0.258 176.375 176.117 -0.000 0.000 1.485 176 I CA -0.419 60.867 61.300 -0.023 0.000 1.131 176 I CB 0.296 38.267 38.000 -0.049 0.000 1.092 176 I HN -0.352 nan 8.210 nan 0.000 0.410 177 E N 2.264 122.455 120.200 -0.016 0.000 2.422 177 E HA 0.060 4.409 4.350 -0.000 0.000 0.267 177 E C -0.668 176.004 176.600 0.119 0.000 1.466 177 E CA 0.028 56.461 56.400 0.055 0.000 1.767 177 E CB -0.478 29.254 29.700 0.054 0.000 1.471 177 E HN 0.500 nan 8.360 nan 0.000 0.446 178 H N -0.417 118.671 119.070 0.031 0.000 2.641 178 H HA 0.352 4.908 4.556 -0.000 0.000 0.295 178 H C 1.089 176.489 175.328 0.119 0.000 1.070 178 H CA 0.442 56.515 56.048 0.042 0.000 1.257 178 H CB 0.487 30.222 29.762 -0.046 0.000 1.393 178 H HN 0.350 nan 8.280 nan 0.000 0.464 179 G N 3.412 112.113 108.800 -0.165 0.000 2.179 179 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 179 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 179 G C 0.639 175.638 174.900 0.165 0.000 1.010 179 G CA 0.529 45.635 45.100 0.010 0.000 0.736 179 G HN 1.026 nan 8.290 nan 0.000 0.513 180 G N -1.431 107.463 108.800 0.156 0.000 2.695 180 G HA2 0.539 4.498 3.960 -0.000 0.000 0.213 180 G HA3 0.539 4.498 3.960 -0.000 0.000 0.213 180 G C 1.286 176.285 174.900 0.165 0.000 1.406 180 G CA 0.459 45.639 45.100 0.133 0.000 1.049 180 G HN 0.641 nan 8.290 nan 0.000 0.573 181 V N -0.287 119.722 119.914 0.159 0.000 2.332 181 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 181 V C 2.277 178.471 176.094 0.167 0.000 1.055 181 V CA 2.186 64.555 62.300 0.115 0.000 1.038 181 V CB -0.805 31.053 31.823 0.059 0.000 0.651 181 V HN 0.515 nan 8.190 nan 0.000 0.450 182 F N 1.119 121.170 119.950 0.168 0.000 2.031 182 F HA -0.184 4.343 4.527 -0.000 0.000 0.295 182 F C 2.529 178.465 175.800 0.227 0.000 1.133 182 F CA 2.286 60.420 58.000 0.224 0.000 1.188 182 F CB -0.229 38.963 39.000 0.321 0.000 0.974 182 F HN 0.141 nan 8.300 nan 0.000 0.473 183 E N -0.664 119.756 120.200 0.366 0.000 2.110 183 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 183 E C 2.074 178.732 176.600 0.096 0.000 0.988 183 E CA 1.776 58.316 56.400 0.234 0.000 0.804 183 E CB -0.330 29.557 29.700 0.311 0.000 0.745 183 E HN 0.420 nan 8.360 nan 0.000 0.458 184 T N 0.511 115.141 114.554 0.128 0.000 2.821 184 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 184 T C 2.130 176.853 174.700 0.038 0.000 1.046 184 T CA 1.228 63.397 62.100 0.115 0.000 1.139 184 T CB -0.122 68.867 68.868 0.202 0.000 0.871 184 T HN 0.037 nan 8.240 nan 0.000 0.454 185 S N 1.342 117.036 115.700 -0.010 0.000 2.355 185 S HA 0.062 4.531 4.470 -0.000 0.000 0.222 185 S C 2.034 176.585 174.600 -0.081 0.000 1.031 185 S CA 0.751 58.916 58.200 -0.059 0.000 0.993 185 S CB -0.491 62.650 63.200 -0.097 0.000 0.859 185 S HN 0.325 nan 8.310 nan 0.000 0.453 186 L N 0.941 122.090 121.223 -0.123 0.000 2.042 186 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 186 L C 2.569 179.403 176.870 -0.061 0.000 1.076 186 L CA 1.044 55.814 54.840 -0.116 0.000 0.749 186 L CB -0.398 41.579 42.059 -0.136 0.000 0.893 186 L HN 0.344 nan 8.230 nan 0.000 0.432 187 M N -0.879 118.716 119.600 -0.010 0.000 2.175 187 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 187 M C 2.311 178.616 176.300 0.009 0.000 1.063 187 M CA 1.641 56.964 55.300 0.038 0.000 1.119 187 M CB -0.829 31.800 32.600 0.048 0.000 1.377 187 M HN 0.273 nan 8.290 nan 0.000 0.415 188 L N -0.413 120.805 121.223 -0.009 0.000 2.093 188 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 188 L C 2.674 179.512 176.870 -0.052 0.000 1.085 188 L CA 1.033 55.863 54.840 -0.016 0.000 0.755 188 L CB -0.734 41.317 42.059 -0.012 0.000 0.904 188 L HN 0.250 nan 8.230 nan 0.000 0.435 189 A N -0.371 122.402 122.820 -0.079 0.000 1.929 189 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 189 A C 2.159 179.637 177.584 -0.177 0.000 1.176 189 A CA 1.327 53.299 52.037 -0.107 0.000 0.628 189 A CB -0.310 18.628 19.000 -0.104 0.000 0.816 189 A HN 0.361 nan 8.150 nan 0.000 0.444 190 L N -3.254 117.810 121.223 -0.264 0.000 2.286 190 L HA 0.139 4.479 4.340 -0.000 0.000 0.203 190 L C 0.045 176.417 176.870 -0.828 0.000 1.068 190 L CA 0.482 54.962 54.840 -0.600 0.000 0.811 190 L CB 0.270 41.877 42.059 -0.753 0.000 0.989 190 L HN 0.421 nan 8.230 nan 0.000 0.467 191 Y N -0.886 119.395 120.300 -0.031 0.000 2.490 191 Y HA 0.274 4.823 4.550 -0.000 0.000 0.346 191 Y C -1.833 174.051 175.900 -0.027 0.000 1.023 191 Y CA -2.424 55.658 58.100 -0.030 0.000 1.142 191 Y CB -0.173 38.264 38.460 -0.038 0.000 1.126 191 Y HN -0.072 nan 8.280 nan 0.000 0.647 192 P HA -0.162 nan 4.420 nan 0.000 0.218 192 P C 0.603 177.931 177.300 0.046 0.000 1.148 192 P CA 1.553 64.674 63.100 0.035 0.000 0.822 192 P CB 0.575 32.279 31.700 0.007 0.000 0.784 193 D N -0.524 119.910 120.400 0.057 0.000 2.350 193 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 193 D C 1.661 177.981 176.300 0.033 0.000 0.968 193 D CA 0.672 54.696 54.000 0.040 0.000 0.894 193 D CB -0.369 40.454 40.800 0.038 0.000 0.909 193 D HN 0.282 nan 8.370 nan 0.000 0.520 194 L N 0.027 121.276 121.223 0.043 0.000 2.628 194 L HA 0.160 4.499 4.340 -0.000 0.000 0.229 194 L C -0.125 176.745 176.870 -0.000 0.000 1.137 194 L CA -0.044 54.802 54.840 0.010 0.000 0.909 194 L CB 0.600 42.655 42.059 -0.007 0.000 1.137 194 L HN -0.241 nan 8.230 nan 0.000 0.470 195 V N -1.013 118.916 119.914 0.024 0.000 2.709 195 V HA 0.344 4.463 4.120 -0.000 0.000 0.308 195 V C -1.044 175.085 176.094 0.059 0.000 1.062 195 V CA -0.673 61.648 62.300 0.036 0.000 0.901 195 V CB 2.641 34.499 31.823 0.059 0.000 1.003 195 V HN -0.081 nan 8.190 nan 0.000 0.425 196 D N 3.287 123.741 120.400 0.089 0.000 2.404 196 D HA 0.284 4.924 4.640 -0.000 0.000 0.267 196 D C 0.596 176.967 176.300 0.118 0.000 1.194 196 D CA -0.477 53.575 54.000 0.086 0.000 0.910 196 D CB 1.570 42.414 40.800 0.073 0.000 1.090 196 D HN 0.294 nan 8.370 nan 0.000 0.511 197 L N 2.564 123.839 121.223 0.088 0.000 2.189 197 L HA -0.122 4.218 4.340 -0.000 0.000 0.214 197 L C 1.390 178.275 176.870 0.025 0.000 1.097 197 L CA 1.585 56.457 54.840 0.054 0.000 0.764 197 L CB -0.192 41.880 42.059 0.021 0.000 0.900 197 L HN 0.357 nan 8.230 nan 0.000 0.436 198 D N -0.844 119.578 120.400 0.036 0.000 2.309 198 D HA -0.134 4.505 4.640 -0.000 0.000 0.212 198 D C 1.972 178.298 176.300 0.044 0.000 0.968 198 D CA 0.751 54.767 54.000 0.028 0.000 0.882 198 D CB -0.011 40.806 40.800 0.029 0.000 0.918 198 D HN 0.404 nan 8.370 nan 0.000 0.503 199 R N 0.091 120.640 120.500 0.081 0.000 2.317 199 R HA 0.120 4.459 4.340 -0.000 0.000 0.208 199 R C 0.309 176.674 176.300 0.108 0.000 0.914 199 R CA -0.115 56.060 56.100 0.126 0.000 1.060 199 R CB 0.661 31.069 30.300 0.180 0.000 1.015 199 R HN -0.013 nan 8.270 nan 0.000 0.498 200 V N 2.346 122.258 119.914 -0.004 0.000 2.599 200 V HA -0.035 4.084 4.120 -0.000 0.000 0.300 200 V C 0.471 176.497 176.094 -0.112 0.000 1.034 200 V CA 0.324 62.523 62.300 -0.167 0.000 1.115 200 V CB 1.322 32.961 31.823 -0.306 0.000 0.934 200 V HN -0.079 nan 8.190 nan 0.000 0.485 201 V N 4.560 124.396 119.914 -0.131 0.000 2.385 201 V HA 0.165 4.284 4.120 -0.000 0.000 0.269 201 V C 0.449 176.457 176.094 -0.145 0.000 1.043 201 V CA -0.363 61.881 62.300 -0.095 0.000 0.906 201 V CB 1.357 33.119 31.823 -0.100 0.000 0.995 201 V HN 0.915 nan 8.190 nan 0.000 0.467 202 D N 4.027 124.350 120.400 -0.130 0.000 2.845 202 D HA 0.126 4.766 4.640 -0.000 0.000 0.235 202 D C 0.437 176.648 176.300 -0.149 0.000 1.158 202 D CA -0.270 53.621 54.000 -0.183 0.000 0.990 202 D CB -0.350 40.381 40.800 -0.115 0.000 1.094 202 D HN 0.802 nan 8.370 nan 0.000 0.486 203 H N -0.700 118.330 119.070 -0.066 0.000 2.505 203 H HA 0.571 5.127 4.556 -0.000 0.000 0.355 203 H C -2.282 173.011 175.328 -0.059 0.000 1.179 203 H CA -2.112 53.902 56.048 -0.058 0.000 1.343 203 H CB -0.466 29.262 29.762 -0.058 0.000 1.501 203 H HN -0.015 nan 8.280 nan 0.000 0.569 204 P HA 0.100 nan 4.420 nan 0.000 0.271 204 P C -2.518 174.880 177.300 0.164 0.000 1.218 204 P CA -1.217 61.927 63.100 0.073 0.000 0.780 204 P CB 0.044 31.755 31.700 0.018 0.000 0.901 205 P HA 0.009 nan 4.420 nan 0.000 0.266 205 P C -0.204 177.069 177.300 -0.044 0.000 1.195 205 P CA 0.151 63.270 63.100 0.032 0.000 0.768 205 P CB 0.300 31.969 31.700 -0.052 0.000 0.838 206 A N 3.215 125.992 122.820 -0.072 0.000 2.477 206 A HA 0.483 4.803 4.320 -0.000 0.000 0.246 206 A C 0.714 178.042 177.584 -0.427 0.000 1.078 206 A CA 0.282 52.140 52.037 -0.298 0.000 0.770 206 A CB -0.477 18.380 19.000 -0.239 0.000 1.011 206 A HN 0.661 nan 8.150 nan 0.000 0.494 207 T N -0.695 113.462 114.554 -0.661 0.000 2.906 207 T HA 0.805 5.155 4.350 -0.000 0.000 0.295 207 T C -0.701 173.477 174.700 -0.870 0.000 1.061 207 T CA -0.549 61.228 62.100 -0.539 0.000 1.000 207 T CB 1.070 69.776 68.868 -0.269 0.000 1.103 207 T HN 0.418 nan 8.240 nan 0.000 0.486 208 F N 0.391 120.274 119.950 -0.113 0.000 2.626 208 F HA 0.664 5.190 4.527 -0.001 0.000 0.311 208 F C -2.211 173.473 175.800 -0.192 0.000 1.088 208 F CA -2.007 55.896 58.000 -0.161 0.000 0.949 208 F CB 1.161 40.060 39.000 -0.168 0.000 1.322 208 F HN 0.496 nan 8.300 nan 0.000 0.461 209 P HA 0.235 nan 4.420 nan 0.000 0.274 209 P C -2.450 174.708 177.300 -0.237 0.000 1.256 209 P CA -1.483 61.472 63.100 -0.242 0.000 0.795 209 P CB -0.030 31.321 31.700 -0.581 0.000 1.038 210 P HA 0.093 nan 4.420 nan 0.000 0.246 210 P C -0.992 176.386 177.300 0.129 0.000 1.686 210 P CA 0.227 63.346 63.100 0.032 0.000 0.867 210 P CB -0.881 30.874 31.700 0.091 0.000 1.733 211 Y N -3.216 117.095 120.300 0.019 0.000 2.689 211 Y HA 0.661 5.212 4.550 0.002 0.000 0.333 211 Y C -1.227 174.655 175.900 -0.030 0.000 1.208 211 Y CA -1.476 56.627 58.100 0.006 0.000 1.055 211 Y CB 0.522 38.989 38.460 0.012 0.000 1.304 211 Y HN -0.296 nan 8.280 nan 0.000 0.455 212 D N 0.797 121.298 120.400 0.169 0.000 2.340 212 D HA 0.638 5.278 4.640 -0.000 0.000 0.240 212 D C -1.290 175.013 176.300 0.006 0.000 1.001 212 D CA -0.464 53.512 54.000 -0.039 0.000 0.888 212 D CB 3.103 43.856 40.800 -0.079 0.000 1.310 212 D HN 0.441 nan 8.370 nan 0.000 0.474 213 V N 1.892 121.656 119.914 -0.250 0.000 2.656 213 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 213 V C -0.990 174.805 176.094 -0.499 0.000 1.051 213 V CA -0.675 61.522 62.300 -0.172 0.000 0.893 213 V CB 1.579 33.391 31.823 -0.018 0.000 0.999 213 V HN 0.384 nan 8.190 nan 0.000 0.426 214 F N 3.069 123.047 119.950 0.047 0.000 2.556 214 F HA 0.702 5.228 4.527 -0.002 0.000 0.314 214 F C -1.830 173.982 175.800 0.020 0.000 1.106 214 F CA -1.996 56.022 58.000 0.029 0.000 0.911 214 F CB 1.243 40.265 39.000 0.038 0.000 1.190 214 F HN 0.358 nan 8.300 nan 0.000 0.448 215 P HA 0.133 nan 4.420 nan 0.000 0.269 215 P C -0.604 176.709 177.300 0.021 0.000 1.215 215 P CA -0.415 62.780 63.100 0.158 0.000 0.780 215 P CB 0.733 32.479 31.700 0.077 0.000 0.898 216 V N 1.724 121.627 119.914 -0.018 0.000 2.599 216 V HA -0.014 4.106 4.120 -0.000 0.000 0.300 216 V C 0.007 175.961 176.094 -0.233 0.000 1.034 216 V CA -0.037 62.150 62.300 -0.189 0.000 1.115 216 V CB 0.234 31.966 31.823 -0.151 0.000 0.934 216 V HN 0.587 nan 8.190 nan 0.000 0.485 217 D N 8.077 128.353 120.400 -0.207 0.000 2.380 217 D HA 0.403 5.042 4.640 -0.000 0.000 0.230 217 D C -1.652 174.522 176.300 -0.211 0.000 1.154 217 D CA -2.234 51.663 54.000 -0.171 0.000 0.859 217 D CB 1.829 42.576 40.800 -0.088 0.000 1.045 217 D HN 0.368 nan 8.370 nan 0.000 0.495 218 P HA -0.087 nan 4.420 nan 0.000 0.221 218 P C 0.955 178.233 177.300 -0.037 0.000 1.145 218 P CA 0.878 63.831 63.100 -0.246 0.000 0.795 218 P CB 0.178 31.757 31.700 -0.201 0.000 0.775 219 A N 0.205 122.998 122.820 -0.045 0.000 2.019 219 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 219 A C 2.063 179.646 177.584 -0.001 0.000 1.164 219 A CA 1.116 53.144 52.037 -0.015 0.000 0.644 219 A CB -0.908 18.078 19.000 -0.024 0.000 0.805 219 A HN 0.161 nan 8.150 nan 0.000 0.449 220 R N -0.512 120.000 120.500 0.019 0.000 2.323 220 R HA 0.053 4.393 4.340 -0.000 0.000 0.198 220 R C -0.306 176.081 176.300 0.144 0.000 0.988 220 R CA 0.595 56.732 56.100 0.062 0.000 1.041 220 R CB -0.148 30.221 30.300 0.116 0.000 0.926 220 R HN 0.296 nan 8.270 nan 0.000 0.476 221 T N 2.406 117.056 114.554 0.159 0.000 2.824 221 T HA 0.297 4.647 4.350 -0.000 0.000 0.280 221 T C -2.494 172.263 174.700 0.095 0.000 0.995 221 T CA -1.770 60.459 62.100 0.214 0.000 1.009 221 T CB 2.032 71.138 68.868 0.396 0.000 0.955 221 T HN -0.168 nan 8.240 nan 0.000 0.452 222 P HA 0.129 nan 4.420 nan 0.000 0.264 222 P C 0.614 177.909 177.300 -0.009 0.000 1.183 222 P CA -0.085 62.897 63.100 -0.195 0.000 0.763 222 P CB 0.376 31.672 31.700 -0.672 0.000 0.807 223 A N 6.435 129.261 122.820 0.010 0.000 1.927 223 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 223 A C -0.370 177.347 177.584 0.222 0.000 1.185 223 A CA 1.920 54.030 52.037 0.121 0.000 0.639 223 A CB -2.483 16.566 19.000 0.082 0.000 0.820 223 A HN 0.518 nan 8.150 nan 0.000 0.451 224 P HA 0.103 nan 4.420 nan 0.000 0.226 224 P C 1.087 178.479 177.300 0.153 0.000 1.153 224 P CA 1.515 64.633 63.100 0.030 0.000 0.777 224 P CB -0.110 31.442 31.700 -0.246 0.000 0.794 225 G N -1.504 107.363 108.800 0.112 0.000 2.213 225 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.236 225 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.236 225 G C 0.408 175.289 174.900 -0.031 0.000 0.991 225 G CA 0.289 45.285 45.100 -0.173 0.000 0.629 225 G HN 0.550 nan 8.290 nan 0.000 0.517 226 T N -0.435 114.167 114.554 0.081 0.000 2.904 226 T HA 0.684 5.033 4.350 -0.000 0.000 0.290 226 T C 1.478 176.310 174.700 0.220 0.000 1.018 226 T CA -0.221 61.980 62.100 0.170 0.000 1.075 226 T CB 1.831 70.853 68.868 0.257 0.000 0.986 226 T HN 0.213 nan 8.240 nan 0.000 0.523 227 L N 0.894 122.255 121.223 0.230 0.000 2.554 227 L HA 0.227 4.567 4.340 -0.000 0.000 0.225 227 L C 1.012 178.029 176.870 0.245 0.000 1.104 227 L CA -0.060 54.905 54.840 0.209 0.000 0.866 227 L CB -0.078 42.096 42.059 0.193 0.000 1.047 227 L HN 0.947 nan 8.230 nan 0.000 0.468 228 S N -2.485 113.351 115.700 0.226 0.000 2.596 228 S HA 0.321 4.791 4.470 -0.000 0.000 0.270 228 S C -0.606 173.907 174.600 -0.145 0.000 1.155 228 S CA -0.688 57.552 58.200 0.067 0.000 0.827 228 S CB 1.984 65.191 63.200 0.011 0.000 1.130 228 S HN -0.067 nan 8.310 nan 0.000 0.467 229 S N 0.327 115.829 115.700 -0.329 0.000 2.505 229 S HA 0.534 5.004 4.470 -0.000 0.000 0.276 229 S C 0.828 175.316 174.600 -0.188 0.000 1.274 229 S CA -0.134 57.848 58.200 -0.363 0.000 1.053 229 S CB 0.334 63.313 63.200 -0.369 0.000 0.919 229 S HN 1.386 nan 8.310 nan 0.000 0.490 230 A N 4.778 127.465 122.820 -0.222 0.000 2.411 230 A HA 0.233 4.553 4.320 -0.000 0.000 0.251 230 A C 1.743 179.231 177.584 -0.159 0.000 1.317 230 A CA -0.043 51.901 52.037 -0.155 0.000 0.904 230 A CB -0.350 18.549 19.000 -0.169 0.000 0.993 230 A HN 0.955 nan 8.150 nan 0.000 0.504 231 K N 0.450 120.752 120.400 -0.162 0.000 2.074 231 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 231 K C 1.678 178.225 176.600 -0.087 0.000 1.048 231 K CA 2.073 58.285 56.287 -0.126 0.000 0.926 231 K CB -0.174 32.257 32.500 -0.114 0.000 0.713 231 K HN 0.540 nan 8.250 nan 0.000 0.444 232 T N -2.004 112.503 114.554 -0.079 0.000 3.144 232 T HA 0.379 4.728 4.350 -0.000 0.000 0.249 232 T C 0.417 175.067 174.700 -0.082 0.000 1.089 232 T CA -0.107 61.950 62.100 -0.072 0.000 0.989 232 T CB 0.168 68.995 68.868 -0.068 0.000 0.992 232 T HN 0.248 nan 8.240 nan 0.000 0.540 233 A N 1.810 124.587 122.820 -0.072 0.000 2.466 233 A HA 0.589 4.909 4.320 -0.000 0.000 0.238 233 A C 0.663 178.213 177.584 -0.056 0.000 1.074 233 A CA -0.126 51.873 52.037 -0.064 0.000 0.774 233 A CB 0.061 19.046 19.000 -0.025 0.000 1.015 233 A HN 1.012 nan 8.150 nan 0.000 0.498 234 S N 0.478 116.141 115.700 -0.061 0.000 2.570 234 S HA 0.496 4.965 4.470 -0.000 0.000 0.270 234 S C 0.553 175.123 174.600 -0.051 0.000 1.149 234 S CA -0.242 57.927 58.200 -0.050 0.000 0.837 234 S CB 1.314 64.482 63.200 -0.054 0.000 1.124 234 S HN 0.901 nan 8.310 nan 0.000 0.465 235 R N 0.692 121.167 120.500 -0.042 0.000 2.091 235 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 235 R C 1.371 177.640 176.300 -0.051 0.000 1.136 235 R CA 2.355 58.427 56.100 -0.046 0.000 0.959 235 R CB -0.528 29.749 30.300 -0.039 0.000 0.856 235 R HN 0.795 nan 8.270 nan 0.000 0.437 236 E N 0.439 120.611 120.200 -0.046 0.000 2.077 236 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 236 E C 1.898 178.469 176.600 -0.049 0.000 0.989 236 E CA 1.528 57.903 56.400 -0.043 0.000 0.800 236 E CB 0.024 29.702 29.700 -0.037 0.000 0.746 236 E HN 0.345 nan 8.360 nan 0.000 0.452 237 K N -0.318 120.044 120.400 -0.064 0.000 2.057 237 K HA -0.089 4.230 4.320 -0.000 0.000 0.207 237 K C 2.205 178.761 176.600 -0.073 0.000 1.049 237 K CA 1.220 57.460 56.287 -0.079 0.000 0.931 237 K CB -0.396 32.032 32.500 -0.120 0.000 0.714 237 K HN 0.244 nan 8.250 nan 0.000 0.440 238 G N 1.327 110.078 108.800 -0.081 0.000 2.418 238 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 238 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 238 G C 1.169 176.027 174.900 -0.070 0.000 1.158 238 G CA 0.705 45.748 45.100 -0.094 0.000 0.771 238 G HN 0.325 nan 8.290 nan 0.000 0.545 239 E N -0.399 119.768 120.200 -0.055 0.000 2.110 239 E HA -0.103 4.246 4.350 -0.000 0.000 0.193 239 E C 2.353 178.942 176.600 -0.018 0.000 0.988 239 E CA 0.745 57.120 56.400 -0.041 0.000 0.804 239 E CB -0.141 29.537 29.700 -0.037 0.000 0.745 239 E HN 0.356 nan 8.360 nan 0.000 0.458 240 L N 1.032 122.249 121.223 -0.011 0.000 2.027 240 L HA -0.116 4.223 4.340 -0.000 0.000 0.206 240 L C 2.031 178.931 176.870 0.049 0.000 1.074 240 L CA 1.467 56.317 54.840 0.017 0.000 0.745 240 L CB -0.340 41.728 42.059 0.016 0.000 0.898 240 L HN 0.092 nan 8.230 nan 0.000 0.433 241 I N -0.847 119.750 120.570 0.046 0.000 2.151 241 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 241 I C 2.401 178.582 176.117 0.107 0.000 1.080 241 I CA 1.465 62.830 61.300 0.107 0.000 1.339 241 I CB -0.452 37.543 38.000 -0.008 0.000 1.039 241 I HN 0.346 nan 8.210 nan 0.000 0.409 242 L N 0.577 121.820 121.223 0.033 0.000 2.046 242 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 242 L C 2.495 179.384 176.870 0.032 0.000 1.077 242 L CA 1.898 56.749 54.840 0.019 0.000 0.747 242 L CB -0.696 41.344 42.059 -0.031 0.000 0.896 242 L HN 0.183 nan 8.230 nan 0.000 0.432 243 E N -0.712 119.505 120.200 0.029 0.000 2.051 243 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 243 E C 2.253 178.886 176.600 0.056 0.000 0.991 243 E CA 1.622 58.040 56.400 0.030 0.000 0.799 243 E CB -0.393 29.321 29.700 0.023 0.000 0.748 243 E HN 0.419 nan 8.360 nan 0.000 0.449 244 V N 1.005 120.972 119.914 0.089 0.000 2.295 244 V HA -0.284 3.835 4.120 -0.000 0.000 0.246 244 V C 2.610 178.796 176.094 0.154 0.000 1.049 244 V CA 1.586 63.961 62.300 0.126 0.000 1.024 244 V CB -0.542 31.378 31.823 0.161 0.000 0.648 244 V HN 0.343 nan 8.190 nan 0.000 0.447 245 C N -0.671 118.737 119.300 0.180 0.000 2.432 245 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 245 C C 2.762 177.767 174.990 0.024 0.000 1.249 245 C CA 0.940 60.065 59.018 0.180 0.000 1.725 245 C CB -0.823 27.078 27.740 0.268 0.000 2.028 245 C HN 0.438 nan 8.230 nan 0.000 0.477 246 V N 0.529 120.451 119.914 0.014 0.000 2.295 246 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 246 V C 2.527 178.597 176.094 -0.041 0.000 1.049 246 V CA 2.304 64.582 62.300 -0.037 0.000 1.024 246 V CB -0.828 30.980 31.823 -0.025 0.000 0.648 246 V HN 0.516 nan 8.190 nan 0.000 0.447 247 Q N 0.785 120.586 119.800 0.002 0.000 2.050 247 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 247 Q C 2.200 178.213 176.000 0.021 0.000 0.980 247 Q CA 2.291 58.103 55.803 0.014 0.000 0.840 247 Q CB -1.032 27.729 28.738 0.038 0.000 0.898 247 Q HN 0.558 nan 8.270 nan 0.000 0.424 248 G N 0.138 108.977 108.800 0.065 0.000 2.418 248 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 248 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 248 G C 1.448 176.338 174.900 -0.017 0.000 1.158 248 G CA 0.934 46.140 45.100 0.176 0.000 0.771 248 G HN 0.412 nan 8.290 nan 0.000 0.545 249 I N 1.237 121.559 120.570 -0.412 0.000 2.286 249 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 249 I C 3.276 179.257 176.117 -0.227 0.000 1.104 249 I CA 0.790 61.713 61.300 -0.628 0.000 1.397 249 I CB -0.185 37.414 38.000 -0.668 0.000 1.072 249 I HN 0.228 nan 8.210 nan 0.000 0.417 250 A N 0.745 123.485 122.820 -0.132 0.000 1.883 250 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 250 A C 1.958 179.526 177.584 -0.027 0.000 1.186 250 A CA 2.233 54.233 52.037 -0.062 0.000 0.624 250 A CB -0.644 18.331 19.000 -0.042 0.000 0.822 250 A HN 0.341 nan 8.150 nan 0.000 0.444 251 D N -0.038 120.359 120.400 -0.005 0.000 2.117 251 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 251 D C 2.258 178.574 176.300 0.028 0.000 0.987 251 D CA 1.578 55.591 54.000 0.022 0.000 0.829 251 D CB -0.503 40.325 40.800 0.048 0.000 0.961 251 D HN 0.428 nan 8.370 nan 0.000 0.460 252 A N 0.703 123.555 122.820 0.052 0.000 1.902 252 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 252 A C 2.387 179.961 177.584 -0.016 0.000 1.181 252 A CA 0.924 52.999 52.037 0.063 0.000 0.623 252 A CB -0.701 18.423 19.000 0.206 0.000 0.818 252 A HN 0.202 nan 8.150 nan 0.000 0.443 253 I N -1.084 119.473 120.570 -0.023 0.000 2.315 253 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 253 I C 2.734 178.864 176.117 0.021 0.000 1.117 253 I CA 1.263 62.560 61.300 -0.006 0.000 1.404 253 I CB -0.324 37.710 38.000 0.057 0.000 1.071 253 I HN 0.278 nan 8.210 nan 0.000 0.419 254 R N 0.533 121.044 120.500 0.020 0.000 2.096 254 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 254 R C 2.195 178.499 176.300 0.007 0.000 1.127 254 R CA 1.617 57.733 56.100 0.027 0.000 0.968 254 R CB -0.254 30.055 30.300 0.015 0.000 0.861 254 R HN 0.375 nan 8.270 nan 0.000 0.440 255 E N 0.771 120.959 120.200 -0.019 0.000 2.047 255 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 255 E C 1.579 178.129 176.600 -0.084 0.000 0.987 255 E CA 1.204 57.582 56.400 -0.037 0.000 0.799 255 E CB 0.197 29.877 29.700 -0.033 0.000 0.752 255 E HN 0.166 nan 8.360 nan 0.000 0.449 256 E N -0.609 119.486 120.200 -0.176 0.000 2.158 256 E HA -0.041 4.308 4.350 -0.000 0.000 0.191 256 E C -0.155 176.204 176.600 -0.401 0.000 0.982 256 E CA 0.544 56.725 56.400 -0.366 0.000 0.823 256 E CB 0.200 29.541 29.700 -0.598 0.000 0.766 256 E HN 0.232 nan 8.360 nan 0.000 0.468 257 F N 1.543 121.478 119.950 -0.026 0.000 2.550 257 F HA 0.328 4.854 4.527 -0.001 0.000 0.348 257 F C -2.213 173.566 175.800 -0.034 0.000 1.219 257 F CA -3.495 54.482 58.000 -0.038 0.000 1.203 257 F CB 0.872 39.842 39.000 -0.050 0.000 1.436 257 F HN -0.222 nan 8.300 nan 0.000 0.541 258 P HA 0.257 nan 4.420 nan 0.000 0.274 258 P C -2.149 175.181 177.300 0.050 0.000 1.231 258 P CA -0.997 62.142 63.100 0.065 0.000 0.790 258 P CB 0.167 31.889 31.700 0.036 0.000 0.951 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.103 63.100 0.006 0.000 0.800 259 P CB 0.000 31.700 31.700 0.000 0.000 0.726