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 1my1_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.612 176.600 0.021 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.509 32.500 0.015 0.000 1.064 5 T N 3.854 118.423 114.554 0.025 0.000 2.834 5 T HA 0.289 4.638 4.350 -0.000 0.000 0.298 5 T C 0.210 174.922 174.700 0.020 0.000 0.966 5 T CA -0.109 62.020 62.100 0.048 0.000 1.141 5 T CB 0.816 69.705 68.868 0.035 0.000 0.905 5 T HN -0.044 nan 8.240 nan 0.000 0.535 6 V N 5.178 125.109 119.914 0.028 0.000 2.508 6 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 6 V C 0.521 176.627 176.094 0.020 0.000 1.041 6 V CA -0.501 61.751 62.300 -0.079 0.000 1.016 6 V CB 0.866 32.465 31.823 -0.372 0.000 0.984 6 V HN 0.655 nan 8.190 nan 0.000 0.478 7 V N 6.718 126.620 119.914 -0.021 0.000 2.389 7 V HA 0.188 4.307 4.120 -0.000 0.000 0.264 7 V C 0.183 176.276 176.094 -0.001 0.000 1.049 7 V CA -0.260 62.044 62.300 0.006 0.000 0.932 7 V CB 1.245 33.060 31.823 -0.013 0.000 1.011 7 V HN 0.617 nan 8.190 nan 0.000 0.475 8 V N 4.493 124.435 119.914 0.046 0.000 2.383 8 V HA 0.327 4.446 4.120 -0.000 0.000 0.275 8 V C 0.514 176.595 176.094 -0.021 0.000 1.036 8 V CA -0.169 62.143 62.300 0.021 0.000 0.889 8 V CB 1.636 33.511 31.823 0.085 0.000 0.985 8 V HN 0.903 nan 8.190 nan 0.000 0.459 9 T N 3.867 118.391 114.554 -0.051 0.000 2.837 9 T HA 0.599 4.948 4.350 -0.000 0.000 0.285 9 T C -0.197 174.446 174.700 -0.094 0.000 0.984 9 T CA 0.077 62.134 62.100 -0.072 0.000 1.049 9 T CB 1.305 70.131 68.868 -0.069 0.000 0.947 9 T HN 0.924 nan 8.240 nan 0.000 0.472 10 T N 3.378 117.854 114.554 -0.130 0.000 2.681 10 T HA 0.691 5.041 4.350 -0.000 0.000 0.296 10 T C -1.680 172.904 174.700 -0.195 0.000 1.157 10 T CA -0.673 61.334 62.100 -0.155 0.000 1.025 10 T CB 1.154 69.925 68.868 -0.162 0.000 1.441 10 T HN 0.679 nan 8.240 nan 0.000 0.504 11 I N 1.279 121.720 120.570 -0.214 0.000 2.730 11 I HA 0.539 4.709 4.170 -0.000 0.000 0.298 11 I C -1.137 174.881 176.117 -0.164 0.000 1.089 11 I CA -1.260 59.896 61.300 -0.239 0.000 1.041 11 I CB 1.733 39.475 38.000 -0.429 0.000 1.235 11 I HN 0.565 nan 8.210 nan 0.000 0.423 12 L N 6.136 127.284 121.223 -0.125 0.000 2.462 12 L HA 0.290 4.630 4.340 -0.000 0.000 0.283 12 L C -0.671 176.184 176.870 -0.025 0.000 1.166 12 L CA 0.265 55.066 54.840 -0.065 0.000 0.964 12 L CB -0.217 41.820 42.059 -0.036 0.000 1.294 12 L HN 0.483 nan 8.230 nan 0.000 0.449 13 E N 1.915 122.115 120.200 0.001 0.000 2.316 13 E HA 0.257 4.606 4.350 -0.000 0.000 0.254 13 E C -0.882 175.738 176.600 0.034 0.000 0.902 13 E CA -0.335 56.108 56.400 0.071 0.000 0.801 13 E CB 1.319 31.108 29.700 0.148 0.000 1.270 13 E HN 0.321 nan 8.360 nan 0.000 0.414 14 S N 5.610 121.283 115.700 -0.045 0.000 2.562 14 S HA 0.195 4.664 4.470 -0.000 0.000 0.281 14 S C -1.817 172.383 174.600 -0.667 0.000 1.333 14 S CA -0.710 57.340 58.200 -0.251 0.000 1.052 14 S CB 0.815 63.972 63.200 -0.072 0.000 0.884 14 S HN 0.519 nan 8.310 nan 0.000 0.506 15 P HA 0.184 nan 4.420 nan 0.000 0.259 15 P C -0.045 176.748 177.300 -0.845 0.000 1.530 15 P CA -0.020 62.485 63.100 -0.993 0.000 1.022 15 P CB 0.009 30.973 31.700 -1.227 0.000 1.514 16 Y N 0.249 120.301 120.300 -0.413 0.000 2.153 16 Y HA -0.006 4.544 4.550 -0.000 0.000 0.289 16 Y C 1.457 177.198 175.900 -0.266 0.000 1.127 16 Y CA 1.182 59.143 58.100 -0.231 0.000 1.131 16 Y CB -0.238 38.159 38.460 -0.104 0.000 0.995 16 Y HN -0.246 nan 8.280 nan 0.000 0.505 17 V N 1.171 121.039 119.914 -0.076 0.000 2.668 17 V HA 0.399 4.518 4.120 -0.000 0.000 0.304 17 V C -0.657 175.390 176.094 -0.078 0.000 1.071 17 V CA -0.913 61.321 62.300 -0.110 0.000 0.894 17 V CB 1.820 33.571 31.823 -0.121 0.000 1.008 17 V HN 0.086 nan 8.190 nan 0.000 0.425 18 M N 4.437 124.016 119.600 -0.036 0.000 2.531 18 M HA 0.643 5.122 4.480 -0.000 0.000 0.286 18 M C -1.099 175.267 176.300 0.109 0.000 1.232 18 M CA -0.799 54.513 55.300 0.021 0.000 0.877 18 M CB 2.424 35.015 32.600 -0.015 0.000 1.726 18 M HN 0.315 nan 8.290 nan 0.000 0.463 19 M N 1.835 121.481 119.600 0.078 0.000 2.217 19 M HA 0.316 4.796 4.480 -0.000 0.000 0.354 19 M C -0.207 176.140 176.300 0.078 0.000 1.225 19 M CA 0.205 55.511 55.300 0.010 0.000 1.137 19 M CB 0.006 32.518 32.600 -0.147 0.000 1.576 19 M HN 0.544 nan 8.290 nan 0.000 0.461 20 K N 2.100 122.551 120.400 0.085 0.000 2.355 20 K HA 0.062 4.382 4.320 -0.000 0.000 0.270 20 K C 0.998 177.688 176.600 0.149 0.000 1.003 20 K CA -0.139 56.216 56.287 0.113 0.000 0.957 20 K CB 0.957 33.507 32.500 0.084 0.000 0.939 20 K HN 0.483 nan 8.250 nan 0.000 0.482 21 K N 1.252 121.715 120.400 0.104 0.000 2.160 21 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 21 K C 0.952 177.562 176.600 0.016 0.000 1.047 21 K CA 1.611 57.944 56.287 0.075 0.000 0.930 21 K CB -0.114 32.417 32.500 0.052 0.000 0.720 21 K HN 0.579 nan 8.250 nan 0.000 0.450 22 N N 0.383 119.080 118.700 -0.006 0.000 2.389 22 N HA -0.020 4.720 4.740 -0.000 0.000 0.260 22 N C 0.726 176.163 175.510 -0.122 0.000 1.191 22 N CA -0.111 52.888 53.050 -0.084 0.000 0.885 22 N CB -0.259 38.202 38.487 -0.044 0.000 1.162 22 N HN 0.384 nan 8.380 nan 0.000 0.512 23 H N -0.555 118.481 119.070 -0.056 0.000 2.422 23 H HA 0.013 4.569 4.556 -0.000 0.000 0.298 23 H C 1.512 176.786 175.328 -0.090 0.000 1.098 23 H CA 1.314 57.300 56.048 -0.104 0.000 1.315 23 H CB 0.029 29.698 29.762 -0.155 0.000 1.382 23 H HN 0.096 nan 8.280 nan 0.000 0.523 24 E N 0.468 120.232 120.200 -0.727 0.000 2.219 24 E HA -0.127 4.222 4.350 -0.000 0.000 0.198 24 E C 0.919 177.423 176.600 -0.159 0.000 0.998 24 E CA 0.947 57.109 56.400 -0.397 0.000 0.818 24 E CB 0.007 29.463 29.700 -0.406 0.000 0.741 24 E HN 0.526 nan 8.360 nan 0.000 0.477 25 M N 0.178 119.696 119.600 -0.137 0.000 2.475 25 M HA 0.265 4.745 4.480 -0.000 0.000 0.283 25 M C 0.131 176.401 176.300 -0.051 0.000 1.165 25 M CA -0.089 55.166 55.300 -0.076 0.000 0.976 25 M CB -0.006 32.553 32.600 -0.067 0.000 1.428 25 M HN -0.117 nan 8.290 nan 0.000 0.495 26 L N -0.436 120.759 121.223 -0.047 0.000 2.286 26 L HA 0.584 4.924 4.340 -0.000 0.000 0.265 26 L C 0.157 177.006 176.870 -0.035 0.000 1.012 26 L CA -0.848 53.971 54.840 -0.035 0.000 0.818 26 L CB 1.783 43.822 42.059 -0.034 0.000 1.337 26 L HN -0.017 nan 8.230 nan 0.000 0.438 27 E N -0.002 120.178 120.200 -0.034 0.000 2.288 27 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 27 E C 0.115 176.695 176.600 -0.033 0.000 0.885 27 E CA 0.018 56.400 56.400 -0.030 0.000 0.767 27 E CB 2.011 31.699 29.700 -0.021 0.000 1.220 27 E HN 0.733 nan 8.360 nan 0.000 0.427 28 G N 3.388 112.175 108.800 -0.021 0.000 2.652 28 G HA2 -0.418 3.541 3.960 -0.000 0.000 0.318 28 G HA3 -0.418 3.541 3.960 -0.000 0.000 0.318 28 G C 0.840 175.761 174.900 0.034 0.000 1.295 28 G CA 0.655 45.758 45.100 0.004 0.000 0.999 28 G HN 0.577 nan 8.290 nan 0.000 0.548 29 N N 1.643 120.370 118.700 0.044 0.000 2.272 29 N HA -0.053 4.687 4.740 -0.000 0.000 0.185 29 N C 1.907 177.486 175.510 0.115 0.000 1.014 29 N CA 1.570 54.698 53.050 0.131 0.000 0.870 29 N CB -0.278 38.208 38.487 -0.000 0.000 0.975 29 N HN 0.628 nan 8.380 nan 0.000 0.433 30 E N 0.770 120.983 120.200 0.022 0.000 2.409 30 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 30 E C 1.600 178.173 176.600 -0.045 0.000 1.024 30 E CA 0.319 56.725 56.400 0.010 0.000 0.861 30 E CB -0.166 29.532 29.700 -0.003 0.000 0.788 30 E HN 0.459 nan 8.360 nan 0.000 0.521 31 R N -0.268 120.121 120.500 -0.186 0.000 2.189 31 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 31 R C 0.259 176.276 176.300 -0.471 0.000 1.074 31 R CA 0.670 56.542 56.100 -0.380 0.000 0.991 31 R CB 0.025 29.922 30.300 -0.673 0.000 0.883 31 R HN 0.154 nan 8.270 nan 0.000 0.457 32 Y N 0.301 120.619 120.300 0.031 0.000 2.567 32 Y HA 0.327 4.876 4.550 -0.000 0.000 0.333 32 Y C 0.107 176.021 175.900 0.022 0.000 1.106 32 Y CA -1.408 56.697 58.100 0.009 0.000 1.157 32 Y CB 1.292 39.745 38.460 -0.012 0.000 1.277 32 Y HN -0.020 nan 8.280 nan 0.000 0.490 33 E N -0.194 120.100 120.200 0.158 0.000 2.412 33 E HA 0.802 5.152 4.350 -0.000 0.000 0.279 33 E C -0.782 175.665 176.600 -0.254 0.000 0.984 33 E CA -1.212 55.225 56.400 0.061 0.000 0.788 33 E CB 2.544 32.358 29.700 0.189 0.000 1.277 33 E HN 0.938 nan 8.360 nan 0.000 0.455 34 G N 0.117 108.515 108.800 -0.670 0.000 2.369 34 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.307 34 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.307 34 G C -0.606 173.598 174.900 -1.160 0.000 1.327 34 G CA -0.321 43.892 45.100 -1.478 0.000 0.963 34 G HN 0.610 nan 8.290 nan 0.000 0.590 35 Y N -0.037 119.468 120.300 -1.324 0.000 2.081 35 Y HA -0.154 4.396 4.550 -0.000 0.000 0.280 35 Y C 3.008 178.829 175.900 -0.131 0.000 1.163 35 Y CA 3.165 60.984 58.100 -0.467 0.000 1.135 35 Y CB -0.449 37.928 38.460 -0.140 0.000 0.970 35 Y HN 0.556 nan 8.280 nan 0.000 0.498 36 C N -0.949 118.461 119.300 0.182 0.000 2.448 36 C HA -0.062 4.398 4.460 -0.000 0.000 0.280 36 C C 2.742 177.699 174.990 -0.055 0.000 1.398 36 C CA 0.793 59.867 59.018 0.094 0.000 1.774 36 C CB -1.168 26.659 27.740 0.145 0.000 1.888 36 C HN 0.509 nan 8.230 nan 0.000 0.519 37 V N 0.941 120.812 119.914 -0.071 0.000 2.379 37 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 37 V C 2.095 178.190 176.094 0.002 0.000 1.044 37 V CA 2.055 64.348 62.300 -0.011 0.000 1.036 37 V CB -0.603 31.232 31.823 0.019 0.000 0.664 37 V HN 0.418 nan 8.190 nan 0.000 0.453 38 D N 0.007 120.398 120.400 -0.015 0.000 2.117 38 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 38 D C 1.924 178.169 176.300 -0.091 0.000 0.987 38 D CA 1.049 55.058 54.000 0.014 0.000 0.829 38 D CB -0.243 40.620 40.800 0.106 0.000 0.961 38 D HN 0.321 nan 8.370 nan 0.000 0.460 39 L N 0.784 121.885 121.223 -0.203 0.000 2.056 39 L HA -0.002 4.337 4.340 -0.000 0.000 0.207 39 L C 2.077 178.816 176.870 -0.218 0.000 1.078 39 L CA 1.575 56.261 54.840 -0.257 0.000 0.749 39 L CB -0.789 41.041 42.059 -0.381 0.000 0.901 39 L HN -0.033 nan 8.230 nan 0.000 0.433 40 A N -0.356 122.338 122.820 -0.210 0.000 1.908 40 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 40 A C 2.461 179.773 177.584 -0.452 0.000 1.181 40 A CA 1.924 53.770 52.037 -0.319 0.000 0.627 40 A CB -1.209 17.632 19.000 -0.264 0.000 0.818 40 A HN 0.567 nan 8.150 nan 0.000 0.445 41 A N -0.733 121.964 122.820 -0.205 0.000 1.933 41 A HA -0.147 4.172 4.320 -0.000 0.000 0.218 41 A C 2.001 179.512 177.584 -0.122 0.000 1.175 41 A CA 1.711 53.706 52.037 -0.070 0.000 0.628 41 A CB -0.367 18.684 19.000 0.085 0.000 0.814 41 A HN 0.481 nan 8.150 nan 0.000 0.444 42 E N -0.174 119.965 120.200 -0.102 0.000 2.072 42 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 42 E C 2.089 178.673 176.600 -0.026 0.000 0.982 42 E CA 0.695 57.084 56.400 -0.018 0.000 0.803 42 E CB -0.315 29.389 29.700 0.006 0.000 0.755 42 E HN 0.527 nan 8.360 nan 0.000 0.453 43 I N 1.339 121.819 120.570 -0.150 0.000 2.163 43 I HA -0.246 3.923 4.170 -0.000 0.000 0.243 43 I C 2.452 178.345 176.117 -0.372 0.000 1.085 43 I CA 1.185 62.385 61.300 -0.166 0.000 1.347 43 I CB -1.449 36.463 38.000 -0.146 0.000 1.044 43 I HN -0.049 nan 8.210 nan 0.000 0.408 44 A N 0.791 123.213 122.820 -0.664 0.000 1.908 44 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 44 A C 2.379 179.572 177.584 -0.652 0.000 1.181 44 A CA 1.652 52.975 52.037 -1.190 0.000 0.627 44 A CB -0.508 17.955 19.000 -0.896 0.000 0.818 44 A HN 0.372 nan 8.150 nan 0.000 0.445 45 K N -1.125 119.071 120.400 -0.341 0.000 2.002 45 K HA -0.155 4.164 4.320 -0.000 0.000 0.209 45 K C 1.975 178.402 176.600 -0.290 0.000 1.048 45 K CA 1.544 57.671 56.287 -0.266 0.000 0.930 45 K CB -0.389 31.960 32.500 -0.252 0.000 0.714 45 K HN 0.622 nan 8.250 nan 0.000 0.438 46 H N -0.685 118.284 119.070 -0.170 0.000 2.495 46 H HA -0.020 4.536 4.556 -0.000 0.000 0.287 46 H C 1.826 177.100 175.328 -0.089 0.000 1.033 46 H CA 0.909 56.893 56.048 -0.107 0.000 1.307 46 H CB 0.142 29.854 29.762 -0.083 0.000 1.401 46 H HN 0.259 nan 8.280 nan 0.000 0.555 47 C N -0.371 118.899 119.300 -0.050 0.000 2.780 47 C HA 0.282 4.742 4.460 -0.000 0.000 0.267 47 C C 1.497 176.511 174.990 0.041 0.000 1.266 47 C CA 0.492 59.531 59.018 0.035 0.000 1.709 47 C CB -0.326 27.512 27.740 0.163 0.000 1.975 47 C HN 0.762 nan 8.230 nan 0.000 0.582 48 G N 2.028 110.770 108.800 -0.097 0.000 2.324 48 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.292 48 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.292 48 G C -0.431 174.527 174.900 0.096 0.000 1.079 48 G CA 0.502 45.585 45.100 -0.029 0.000 1.026 48 G HN 0.824 nan 8.290 nan 0.000 0.506 49 F N -1.922 118.055 119.950 0.044 0.000 2.613 49 F HA 0.851 5.378 4.527 -0.000 0.000 0.310 49 F C -0.308 175.572 175.800 0.133 0.000 1.085 49 F CA -2.427 55.612 58.000 0.065 0.000 0.945 49 F CB 1.122 40.152 39.000 0.050 0.000 1.298 49 F HN 0.063 nan 8.300 nan 0.000 0.455 50 K N 1.671 122.336 120.400 0.443 0.000 2.098 50 K HA 0.543 4.863 4.320 -0.000 0.000 0.261 50 K C -1.544 175.371 176.600 0.524 0.000 0.987 50 K CA -0.712 55.780 56.287 0.342 0.000 0.916 50 K CB 1.485 34.071 32.500 0.142 0.000 1.039 50 K HN 0.800 nan 8.250 nan 0.000 0.455 51 Y N -1.526 118.906 120.300 0.220 0.000 2.625 51 Y HA 0.545 5.095 4.550 -0.000 0.000 0.338 51 Y C -1.354 174.609 175.900 0.105 0.000 1.123 51 Y CA -1.474 56.744 58.100 0.196 0.000 1.046 51 Y CB 1.388 40.037 38.460 0.316 0.000 1.299 51 Y HN 0.402 nan 8.280 nan 0.000 0.464 52 K N 2.705 123.179 120.400 0.122 0.000 2.507 52 K HA 0.559 4.879 4.320 -0.000 0.000 0.252 52 K C -1.860 174.812 176.600 0.120 0.000 0.943 52 K CA -0.572 55.733 56.287 0.030 0.000 0.808 52 K CB 1.214 33.726 32.500 0.021 0.000 1.142 52 K HN 0.886 nan 8.250 nan 0.000 0.426 53 L N 3.767 125.062 121.223 0.119 0.000 2.331 53 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 53 L C 0.238 177.098 176.870 -0.016 0.000 1.106 53 L CA -0.269 54.607 54.840 0.060 0.000 0.824 53 L CB 1.184 43.249 42.059 0.010 0.000 1.142 53 L HN 0.773 nan 8.230 nan 0.000 0.443 54 T N 0.534 115.044 114.554 -0.072 0.000 2.912 54 T HA 0.566 4.916 4.350 -0.000 0.000 0.299 54 T C -0.478 174.144 174.700 -0.129 0.000 1.052 54 T CA -0.859 61.200 62.100 -0.067 0.000 0.996 54 T CB 1.751 70.606 68.868 -0.022 0.000 1.070 54 T HN 0.158 nan 8.240 nan 0.000 0.465 55 I N 3.156 123.654 120.570 -0.121 0.000 2.371 55 I HA 0.241 4.410 4.170 -0.000 0.000 0.290 55 I C 1.121 177.187 176.117 -0.085 0.000 1.028 55 I CA -1.055 60.166 61.300 -0.132 0.000 1.345 55 I CB 1.157 39.095 38.000 -0.104 0.000 1.407 55 I HN 0.695 nan 8.210 nan 0.000 0.501 56 V N 7.548 127.402 119.914 -0.101 0.000 2.644 56 V HA 0.026 4.146 4.120 -0.000 0.000 0.305 56 V C 1.615 177.678 176.094 -0.051 0.000 1.053 56 V CA 0.947 63.202 62.300 -0.075 0.000 1.186 56 V CB 0.985 32.748 31.823 -0.100 0.000 0.895 56 V HN 1.039 nan 8.190 nan 0.000 0.490 57 G N 4.977 113.762 108.800 -0.026 0.000 2.446 57 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 57 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 57 G C 0.867 175.760 174.900 -0.010 0.000 1.168 57 G CA 0.955 46.048 45.100 -0.013 0.000 0.771 57 G HN 1.025 nan 8.290 nan 0.000 0.551 58 D N -0.664 119.733 120.400 -0.006 0.000 2.339 58 D HA 0.229 4.869 4.640 -0.000 0.000 0.217 58 D C 1.685 177.980 176.300 -0.008 0.000 1.050 58 D CA 0.455 54.456 54.000 0.002 0.000 0.856 58 D CB -0.672 40.139 40.800 0.019 0.000 0.922 58 D HN 0.493 nan 8.370 nan 0.000 0.518 59 G N 0.297 109.075 108.800 -0.037 0.000 2.203 59 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.263 59 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.263 59 G C 0.056 174.909 174.900 -0.078 0.000 1.012 59 G CA 0.603 45.665 45.100 -0.064 0.000 0.749 59 G HN 0.504 nan 8.290 nan 0.000 0.512 60 K N -1.752 118.610 120.400 -0.063 0.000 2.238 60 K HA 0.621 4.940 4.320 -0.000 0.000 0.239 60 K C 0.624 177.170 176.600 -0.090 0.000 0.987 60 K CA -1.064 55.216 56.287 -0.012 0.000 0.857 60 K CB 1.126 33.668 32.500 0.071 0.000 1.154 60 K HN 0.008 nan 8.250 nan 0.000 0.439 61 Y N 0.366 120.699 120.300 0.055 0.000 2.201 61 Y HA 0.117 4.667 4.550 -0.000 0.000 0.292 61 Y C 1.088 177.042 175.900 0.091 0.000 1.119 61 Y CA 1.004 59.134 58.100 0.050 0.000 1.127 61 Y CB 0.570 39.057 38.460 0.045 0.000 1.019 61 Y HN 0.780 nan 8.280 nan 0.000 0.514 62 G N -0.734 108.241 108.800 0.291 0.000 2.196 62 G HA2 0.500 4.460 3.960 -0.000 0.000 0.215 62 G HA3 0.500 4.460 3.960 -0.000 0.000 0.215 62 G C -1.795 173.328 174.900 0.371 0.000 1.640 62 G CA -0.407 44.879 45.100 0.310 0.000 0.946 62 G HN 0.441 nan 8.290 nan 0.000 0.710 63 A N 2.190 125.210 122.820 0.333 0.000 2.606 63 A HA 0.920 5.240 4.320 -0.000 0.000 0.293 63 A C -0.427 177.008 177.584 -0.248 0.000 1.082 63 A CA -0.777 51.326 52.037 0.110 0.000 0.685 63 A CB 1.773 20.792 19.000 0.031 0.000 1.284 63 A HN 1.075 nan 8.150 nan 0.000 0.408 64 R N 1.375 121.377 120.500 -0.830 0.000 2.265 64 R HA 0.251 4.591 4.340 -0.000 0.000 0.319 64 R C -0.888 175.129 176.300 -0.472 0.000 1.006 64 R CA -0.486 54.980 56.100 -1.058 0.000 0.880 64 R CB 0.719 30.033 30.300 -1.644 0.000 1.077 64 R HN 0.850 nan 8.270 nan 0.000 0.454 65 D N 3.655 123.873 120.400 -0.303 0.000 2.417 65 D HA -0.017 4.623 4.640 -0.000 0.000 0.250 65 D C 0.882 177.087 176.300 -0.159 0.000 1.166 65 D CA 0.383 54.282 54.000 -0.168 0.000 0.881 65 D CB 1.469 42.209 40.800 -0.100 0.000 1.164 65 D HN 0.681 nan 8.370 nan 0.000 0.467 66 A N 4.496 127.246 122.820 -0.117 0.000 1.863 66 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 66 A C 1.852 179.394 177.584 -0.070 0.000 1.233 66 A CA 2.377 54.361 52.037 -0.089 0.000 0.655 66 A CB -0.600 18.368 19.000 -0.054 0.000 0.839 66 A HN 0.753 nan 8.150 nan 0.000 0.454 67 D N -2.534 117.835 120.400 -0.051 0.000 2.201 67 D HA -0.024 4.616 4.640 -0.000 0.000 0.209 67 D C 1.986 178.264 176.300 -0.037 0.000 0.961 67 D CA 1.548 55.526 54.000 -0.037 0.000 0.861 67 D CB -0.078 40.707 40.800 -0.025 0.000 0.997 67 D HN 0.352 nan 8.370 nan 0.000 0.486 68 T N -0.354 114.173 114.554 -0.044 0.000 2.788 68 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 68 T C 1.153 175.830 174.700 -0.039 0.000 1.044 68 T CA 1.403 63.480 62.100 -0.038 0.000 1.139 68 T CB -0.136 68.709 68.868 -0.039 0.000 0.867 68 T HN 0.105 nan 8.240 nan 0.000 0.454 69 K N -0.549 119.806 120.400 -0.075 0.000 3.407 69 K HA -0.116 4.203 4.320 -0.000 0.000 0.312 69 K C -0.431 176.125 176.600 -0.072 0.000 1.302 69 K CA 0.365 56.595 56.287 -0.095 0.000 0.931 69 K CB -2.107 30.375 32.500 -0.029 0.000 1.257 69 K HN 0.463 nan 8.250 nan 0.000 0.454 70 I N 0.666 121.213 120.570 -0.038 0.000 2.396 70 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 70 I C 0.410 176.575 176.117 0.080 0.000 0.999 70 I CA -0.663 60.699 61.300 0.104 0.000 1.310 70 I CB 0.632 38.662 38.000 0.050 0.000 1.404 70 I HN 0.030 nan 8.210 nan 0.000 0.496 71 W N 5.937 127.399 121.300 0.271 0.000 2.272 71 W HA 0.205 4.864 4.660 -0.000 0.000 0.318 71 W C 0.400 177.041 176.519 0.203 0.000 1.255 71 W CA -0.084 57.365 57.345 0.174 0.000 1.200 71 W CB 0.567 30.065 29.460 0.063 0.000 1.170 71 W HN 0.516 nan 8.180 nan 0.000 0.549 72 N N 1.406 120.313 118.700 0.346 0.000 2.741 72 N HA 0.797 5.537 4.740 -0.000 0.000 0.310 72 N C 0.513 176.152 175.510 0.216 0.000 1.295 72 N CA -0.029 53.160 53.050 0.231 0.000 0.893 72 N CB 0.096 38.661 38.487 0.131 0.000 1.247 72 N HN 0.696 nan 8.380 nan 0.000 0.596 73 G N -0.742 108.137 108.800 0.131 0.000 2.641 73 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 73 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 73 G C 0.622 175.555 174.900 0.055 0.000 1.315 73 G CA 0.478 45.626 45.100 0.080 0.000 0.907 73 G HN 0.671 nan 8.290 nan 0.000 0.572 74 M N -0.541 119.062 119.600 0.005 0.000 2.159 74 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 74 M C 2.782 179.062 176.300 -0.033 0.000 1.063 74 M CA 1.977 57.260 55.300 -0.029 0.000 1.110 74 M CB -0.542 32.023 32.600 -0.059 0.000 1.374 74 M HN 0.382 nan 8.290 nan 0.000 0.411 75 V N 0.311 120.224 119.914 -0.002 0.000 2.332 75 V HA -0.212 3.907 4.120 -0.000 0.000 0.248 75 V C 2.589 178.604 176.094 -0.132 0.000 1.055 75 V CA 2.216 64.449 62.300 -0.113 0.000 1.038 75 V CB -1.684 30.086 31.823 -0.088 0.000 0.651 75 V HN 0.630 nan 8.190 nan 0.000 0.450 76 G N -0.410 108.426 108.800 0.061 0.000 2.418 76 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.217 76 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.217 76 G C 1.440 176.397 174.900 0.095 0.000 1.158 76 G CA 0.666 45.854 45.100 0.147 0.000 0.771 76 G HN 0.531 nan 8.290 nan 0.000 0.545 77 E N 0.363 120.597 120.200 0.056 0.000 2.118 77 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 77 E C 2.606 179.182 176.600 -0.040 0.000 0.992 77 E CA 0.611 57.031 56.400 0.032 0.000 0.804 77 E CB -0.188 29.511 29.700 -0.003 0.000 0.741 77 E HN 0.457 nan 8.360 nan 0.000 0.458 78 L N 0.279 121.430 121.223 -0.121 0.000 2.068 78 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 78 L C 2.599 179.322 176.870 -0.243 0.000 1.076 78 L CA 0.486 55.218 54.840 -0.180 0.000 0.753 78 L CB -0.465 41.453 42.059 -0.234 0.000 0.910 78 L HN -0.046 nan 8.230 nan 0.000 0.439 79 V N -0.804 118.885 119.914 -0.376 0.000 2.332 79 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 79 V C 1.797 177.554 176.094 -0.561 0.000 1.055 79 V CA 1.815 63.774 62.300 -0.569 0.000 1.038 79 V CB -0.627 30.674 31.823 -0.870 0.000 0.651 79 V HN 0.370 nan 8.190 nan 0.000 0.450 80 Y N 0.210 120.488 120.300 -0.037 0.000 2.461 80 Y HA 0.462 5.012 4.550 -0.000 0.000 0.277 80 Y C 1.793 177.676 175.900 -0.027 0.000 1.182 80 Y CA 0.005 58.096 58.100 -0.016 0.000 1.276 80 Y CB -0.318 38.147 38.460 0.008 0.000 1.087 80 Y HN 0.308 nan 8.280 nan 0.000 0.519 81 G N 0.231 109.038 108.800 0.012 0.000 2.160 81 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.251 81 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.251 81 G C 1.253 176.158 174.900 0.010 0.000 1.008 81 G CA 0.402 45.501 45.100 -0.003 0.000 0.724 81 G HN 0.233 nan 8.290 nan 0.000 0.514 82 K N -0.430 119.985 120.400 0.024 0.000 2.361 82 K HA 0.539 4.858 4.320 -0.000 0.000 0.196 82 K C 1.159 177.753 176.600 -0.010 0.000 1.039 82 K CA 1.187 57.485 56.287 0.018 0.000 1.001 82 K CB 0.438 32.962 32.500 0.040 0.000 0.795 82 K HN 1.158 nan 8.250 nan 0.000 0.495 83 A N 0.514 123.315 122.820 -0.032 0.000 2.556 83 A HA 0.453 4.773 4.320 -0.000 0.000 0.294 83 A C -0.516 177.021 177.584 -0.078 0.000 1.091 83 A CA -0.637 51.370 52.037 -0.050 0.000 0.704 83 A CB 1.187 20.155 19.000 -0.053 0.000 1.300 83 A HN -0.061 nan 8.150 nan 0.000 0.406 84 D N -0.044 120.301 120.400 -0.091 0.000 2.366 84 D HA 0.228 4.868 4.640 -0.000 0.000 0.205 84 D C 0.053 176.267 176.300 -0.144 0.000 1.022 84 D CA 1.080 55.005 54.000 -0.126 0.000 0.868 84 D CB 0.843 41.551 40.800 -0.153 0.000 0.953 84 D HN 0.477 nan 8.370 nan 0.000 0.514 85 I N -0.352 120.144 120.570 -0.123 0.000 2.882 85 I HA 0.432 4.602 4.170 -0.000 0.000 0.298 85 I C -2.094 173.970 176.117 -0.088 0.000 1.462 85 I CA -0.802 60.429 61.300 -0.115 0.000 1.000 85 I CB 2.145 40.075 38.000 -0.116 0.000 1.340 85 I HN -0.202 nan 8.210 nan 0.000 0.462 86 A N 7.511 130.282 122.820 -0.083 0.000 2.319 86 A HA 0.810 5.129 4.320 -0.000 0.000 0.310 86 A C -1.209 176.362 177.584 -0.021 0.000 1.152 86 A CA -0.403 51.598 52.037 -0.061 0.000 0.783 86 A CB 0.861 19.817 19.000 -0.073 0.000 1.184 86 A HN 0.542 nan 8.150 nan 0.000 0.474 87 I N 2.472 123.023 120.570 -0.032 0.000 2.466 87 I HA 0.621 4.791 4.170 -0.000 0.000 0.279 87 I C 0.194 176.297 176.117 -0.024 0.000 1.033 87 I CA 0.044 61.324 61.300 -0.033 0.000 1.123 87 I CB 1.310 39.257 38.000 -0.088 0.000 1.237 87 I HN 0.838 nan 8.210 nan 0.000 0.460 88 A N 7.595 130.438 122.820 0.038 0.000 2.540 88 A HA 0.676 4.996 4.320 -0.000 0.000 0.291 88 A C -2.810 174.717 177.584 -0.096 0.000 1.083 88 A CA -0.871 51.145 52.037 -0.034 0.000 0.650 88 A CB 1.225 20.173 19.000 -0.087 0.000 1.292 88 A HN 0.352 nan 8.150 nan 0.000 0.435 89 P HA 0.276 nan 4.420 nan 0.000 0.226 89 P C -0.791 175.966 177.300 -0.905 0.000 1.783 89 P CA 0.210 62.483 63.100 -1.379 0.000 0.980 89 P CB -0.433 30.200 31.700 -1.779 0.000 1.967 90 L N 2.023 123.057 121.223 -0.315 0.000 2.257 90 L HA 0.332 4.672 4.340 -0.000 0.000 0.290 90 L C 0.081 177.023 176.870 0.120 0.000 1.044 90 L CA 0.091 54.969 54.840 0.062 0.000 0.810 90 L CB 0.851 43.062 42.059 0.254 0.000 1.193 90 L HN -0.054 nan 8.230 nan 0.000 0.425 91 T N 6.392 121.001 114.554 0.092 0.000 2.870 91 T HA 0.329 4.679 4.350 -0.000 0.000 0.300 91 T C 0.532 175.064 174.700 -0.280 0.000 0.989 91 T CA 0.033 62.137 62.100 0.007 0.000 1.139 91 T CB 0.062 68.913 68.868 -0.028 0.000 0.920 91 T HN 0.410 nan 8.240 nan 0.000 0.537 92 I N 4.521 124.751 120.570 -0.566 0.000 2.436 92 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 92 I C 1.108 176.943 176.117 -0.471 0.000 1.083 92 I CA -0.057 60.630 61.300 -1.022 0.000 1.372 92 I CB 0.082 37.584 38.000 -0.830 0.000 1.408 92 I HN 0.714 nan 8.210 nan 0.000 0.516 93 T N 2.760 117.130 114.554 -0.307 0.000 2.901 93 T HA 0.330 4.680 4.350 -0.000 0.000 0.293 93 T C 0.478 175.175 174.700 -0.005 0.000 1.084 93 T CA -0.894 61.149 62.100 -0.095 0.000 1.008 93 T CB 1.860 70.725 68.868 -0.004 0.000 1.170 93 T HN 0.362 nan 8.240 nan 0.000 0.509 94 L N 2.596 123.826 121.223 0.012 0.000 1.989 94 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 94 L C 2.709 179.634 176.870 0.091 0.000 1.071 94 L CA 2.674 57.539 54.840 0.041 0.000 0.749 94 L CB -1.048 41.026 42.059 0.026 0.000 0.890 94 L HN 0.793 nan 8.230 nan 0.000 0.431 95 V N -2.191 117.800 119.914 0.127 0.000 2.469 95 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 95 V C 2.564 178.812 176.094 0.257 0.000 1.064 95 V CA 2.058 64.493 62.300 0.225 0.000 1.066 95 V CB -1.121 30.870 31.823 0.280 0.000 0.667 95 V HN 0.503 nan 8.190 nan 0.000 0.461 96 R N 0.386 121.003 120.500 0.195 0.000 2.075 96 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 96 R C 2.433 178.770 176.300 0.063 0.000 1.114 96 R CA 1.389 57.528 56.100 0.064 0.000 0.972 96 R CB -0.319 30.144 30.300 0.272 0.000 0.869 96 R HN 0.639 nan 8.270 nan 0.000 0.437 97 E N 1.209 121.533 120.200 0.207 0.000 2.338 97 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 97 E C 1.196 177.820 176.600 0.040 0.000 1.007 97 E CA 0.949 57.458 56.400 0.181 0.000 0.849 97 E CB 0.191 30.004 29.700 0.188 0.000 0.774 97 E HN 0.315 nan 8.360 nan 0.000 0.506 98 E N -0.773 119.443 120.200 0.027 0.000 2.274 98 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 98 E C 1.691 178.259 176.600 -0.052 0.000 0.996 98 E CA 1.152 57.560 56.400 0.013 0.000 0.840 98 E CB 0.489 30.230 29.700 0.069 0.000 0.772 98 E HN 0.360 nan 8.360 nan 0.000 0.491 99 V N -1.790 118.025 119.914 -0.164 0.000 3.612 99 V HA 0.285 4.405 4.120 -0.000 0.000 0.268 99 V C 0.647 176.536 176.094 -0.341 0.000 1.365 99 V CA -0.352 61.776 62.300 -0.288 0.000 1.044 99 V CB -0.165 31.340 31.823 -0.530 0.000 0.820 99 V HN 0.108 nan 8.190 nan 0.000 0.444 100 I N -2.705 117.663 120.570 -0.337 0.000 3.174 100 I HA 0.747 4.917 4.170 -0.000 0.000 0.313 100 I C -1.590 174.337 176.117 -0.317 0.000 1.155 100 I CA -0.807 60.270 61.300 -0.372 0.000 0.977 100 I CB 2.271 39.957 38.000 -0.524 0.000 1.248 100 I HN -0.192 nan 8.210 nan 0.000 0.453 101 D N 1.944 122.155 120.400 -0.315 0.000 2.181 101 D HA 0.570 5.209 4.640 -0.000 0.000 0.248 101 D C -1.307 174.813 176.300 -0.300 0.000 1.020 101 D CA 0.270 54.153 54.000 -0.195 0.000 0.891 101 D CB 1.964 42.698 40.800 -0.111 0.000 1.187 101 D HN 0.305 nan 8.370 nan 0.000 0.443 102 F N 0.263 120.197 119.950 -0.026 0.000 2.551 102 F HA 0.244 4.771 4.527 -0.000 0.000 0.316 102 F C 0.950 176.761 175.800 0.018 0.000 1.089 102 F CA -0.799 57.202 58.000 0.001 0.000 0.915 102 F CB 1.629 40.629 39.000 -0.001 0.000 1.186 102 F HN 0.146 nan 8.300 nan 0.000 0.456 103 S N 2.082 117.944 115.700 0.269 0.000 2.655 103 S HA 0.435 4.905 4.470 -0.000 0.000 0.265 103 S C -0.109 174.592 174.600 0.169 0.000 1.240 103 S CA -1.019 57.289 58.200 0.179 0.000 0.986 103 S CB 0.672 63.979 63.200 0.178 0.000 0.985 103 S HN 0.389 nan 8.310 nan 0.000 0.562 104 K N 1.974 122.442 120.400 0.113 0.000 2.380 104 K HA 0.249 4.569 4.320 -0.000 0.000 0.267 104 K C -2.257 174.399 176.600 0.093 0.000 0.990 104 K CA -1.725 54.605 56.287 0.072 0.000 0.946 104 K CB -0.395 32.135 32.500 0.050 0.000 0.937 104 K HN 0.556 nan 8.250 nan 0.000 0.491 105 P HA -0.047 nan 4.420 nan 0.000 0.266 105 P C 0.086 177.423 177.300 0.062 0.000 1.195 105 P CA 0.216 63.293 63.100 -0.038 0.000 0.768 105 P CB 0.156 31.765 31.700 -0.153 0.000 0.838 106 F N 0.712 120.717 119.950 0.091 0.000 2.704 106 F HA 0.536 5.062 4.527 -0.000 0.000 0.304 106 F C 0.511 176.389 175.800 0.129 0.000 1.094 106 F CA -0.501 57.574 58.000 0.125 0.000 1.275 106 F CB 0.236 39.348 39.000 0.187 0.000 1.073 106 F HN 0.104 nan 8.300 nan 0.000 0.586 107 M N 0.754 120.175 119.600 -0.298 0.000 2.365 107 M HA 0.495 4.975 4.480 -0.000 0.000 0.287 107 M C -1.567 174.479 176.300 -0.424 0.000 1.154 107 M CA -0.305 54.836 55.300 -0.265 0.000 0.941 107 M CB 2.109 34.578 32.600 -0.219 0.000 1.704 107 M HN -0.094 nan 8.290 nan 0.000 0.479 108 S N 5.469 120.979 115.700 -0.317 0.000 2.475 108 S HA 0.888 5.358 4.470 -0.000 0.000 0.298 108 S C -0.984 173.405 174.600 -0.352 0.000 1.119 108 S CA -0.791 57.215 58.200 -0.322 0.000 1.085 108 S CB 1.268 64.347 63.200 -0.202 0.000 1.028 108 S HN 0.587 nan 8.310 nan 0.000 0.489 109 L N -0.159 120.828 121.223 -0.394 0.000 2.963 109 L HA 1.036 5.376 4.340 -0.000 0.000 0.273 109 L C -0.394 176.295 176.870 -0.302 0.000 1.078 109 L CA -0.843 53.792 54.840 -0.341 0.000 0.970 109 L CB 0.880 42.678 42.059 -0.435 0.000 1.564 109 L HN 0.774 nan 8.230 nan 0.000 0.381 110 G N -0.264 108.383 108.800 -0.255 0.000 2.646 110 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 110 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 110 G C -1.290 173.455 174.900 -0.258 0.000 1.445 110 G CA -0.817 44.120 45.100 -0.272 0.000 0.814 110 G HN 0.618 nan 8.290 nan 0.000 0.495 111 I N 1.574 121.930 120.570 -0.358 0.000 2.648 111 I HA 0.308 4.477 4.170 -0.000 0.000 0.284 111 I C 0.959 176.954 176.117 -0.203 0.000 1.153 111 I CA 0.415 61.525 61.300 -0.316 0.000 1.426 111 I CB 1.042 38.735 38.000 -0.513 0.000 1.381 111 I HN 0.616 nan 8.210 nan 0.000 0.571 112 S N 6.157 121.785 115.700 -0.120 0.000 2.732 112 S HA 0.725 5.195 4.470 -0.000 0.000 0.293 112 S C -0.764 173.813 174.600 -0.039 0.000 1.159 112 S CA -0.974 57.189 58.200 -0.061 0.000 0.847 112 S CB 1.816 64.999 63.200 -0.028 0.000 1.169 112 S HN 0.401 nan 8.310 nan 0.000 0.501 113 I N 1.427 121.989 120.570 -0.012 0.000 2.378 113 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 113 I C -0.407 175.724 176.117 0.024 0.000 0.992 113 I CA -0.497 60.797 61.300 -0.009 0.000 1.154 113 I CB 1.760 39.749 38.000 -0.018 0.000 1.315 113 I HN 0.631 nan 8.210 nan 0.000 0.448 114 M N 8.534 128.166 119.600 0.053 0.000 2.227 114 M HA 0.629 5.109 4.480 -0.000 0.000 0.335 114 M C -1.161 175.196 176.300 0.094 0.000 1.053 114 M CA -0.519 54.843 55.300 0.103 0.000 0.973 114 M CB 1.342 34.055 32.600 0.189 0.000 1.623 114 M HN 0.637 nan 8.290 nan 0.000 0.434 115 I N 1.046 121.661 120.570 0.075 0.000 3.002 115 I HA 0.673 4.843 4.170 -0.000 0.000 0.310 115 I C -1.054 175.106 176.117 0.073 0.000 1.087 115 I CA -1.210 60.129 61.300 0.064 0.000 1.017 115 I CB 1.769 39.791 38.000 0.036 0.000 1.226 115 I HN 0.578 nan 8.210 nan 0.000 0.443 116 K N 2.787 123.230 120.400 0.072 0.000 2.249 116 K HA 0.278 4.598 4.320 -0.000 0.000 0.280 116 K C -0.544 176.084 176.600 0.047 0.000 1.033 116 K CA -0.079 56.247 56.287 0.064 0.000 0.946 116 K CB 0.738 33.278 32.500 0.067 0.000 1.005 116 K HN 0.565 nan 8.250 nan 0.000 0.469 117 K N 2.344 122.769 120.400 0.041 0.000 2.511 117 K HA 0.050 4.369 4.320 -0.000 0.000 0.280 117 K C 0.754 177.371 176.600 0.028 0.000 1.008 117 K CA 1.314 57.621 56.287 0.033 0.000 1.050 117 K CB 0.100 32.617 32.500 0.029 0.000 0.889 117 K HN 0.924 nan 8.250 nan 0.000 0.484 118 G N 2.138 110.953 108.800 0.024 0.000 2.213 118 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 118 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 118 G C 0.233 175.145 174.900 0.020 0.000 0.991 118 G CA -0.024 45.088 45.100 0.020 0.000 0.629 118 G HN 0.582 nan 8.290 nan 0.000 0.517 119 T N 3.222 117.790 114.554 0.023 0.000 2.888 119 T HA 0.431 4.780 4.350 -0.000 0.000 0.301 119 T C -1.854 172.853 174.700 0.011 0.000 1.001 119 T CA 0.097 62.209 62.100 0.020 0.000 1.147 119 T CB 1.335 70.218 68.868 0.025 0.000 0.931 119 T HN 0.088 nan 8.240 nan 0.000 0.541 120 P HA 0.273 nan 4.420 nan 0.000 0.232 120 P C -0.840 176.455 177.300 -0.008 0.000 1.738 120 P CA 0.039 63.139 63.100 0.001 0.000 0.948 120 P CB -0.259 31.442 31.700 0.001 0.000 1.943 121 I N 1.185 121.750 120.570 -0.009 0.000 2.534 121 I HA 0.214 4.383 4.170 -0.000 0.000 0.288 121 I C 0.828 176.936 176.117 -0.015 0.000 1.077 121 I CA -0.370 60.917 61.300 -0.023 0.000 1.051 121 I CB 2.669 40.647 38.000 -0.038 0.000 1.234 121 I HN -0.002 nan 8.210 nan 0.000 0.425 122 E N 2.895 123.085 120.200 -0.016 0.000 2.514 122 E HA 0.163 4.512 4.350 -0.000 0.000 0.215 122 E C -0.047 176.550 176.600 -0.005 0.000 0.946 122 E CA 0.374 56.770 56.400 -0.007 0.000 1.038 122 E CB 1.062 30.759 29.700 -0.004 0.000 1.069 122 E HN 0.755 nan 8.360 nan 0.000 0.503 123 S N -2.294 113.398 115.700 -0.013 0.000 2.661 123 S HA 0.580 5.050 4.470 -0.000 0.000 0.268 123 S C 0.810 175.405 174.600 -0.008 0.000 1.162 123 S CA -0.173 58.029 58.200 0.003 0.000 0.817 123 S CB 0.837 64.046 63.200 0.015 0.000 1.141 123 S HN -0.084 nan 8.310 nan 0.000 0.477 124 A N 0.496 123.347 122.820 0.051 0.000 1.930 124 A HA 0.007 4.326 4.320 -0.000 0.000 0.217 124 A C 1.906 179.510 177.584 0.033 0.000 1.175 124 A CA 1.817 53.903 52.037 0.082 0.000 0.627 124 A CB -1.128 18.074 19.000 0.336 0.000 0.815 124 A HN 0.925 nan 8.150 nan 0.000 0.443 125 E N -0.217 120.001 120.200 0.029 0.000 2.110 125 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 125 E C 1.117 177.701 176.600 -0.027 0.000 0.988 125 E CA 1.309 57.706 56.400 -0.004 0.000 0.804 125 E CB -0.095 29.598 29.700 -0.013 0.000 0.745 125 E HN 0.527 nan 8.360 nan 0.000 0.458 126 D N 0.418 120.795 120.400 -0.039 0.000 2.117 126 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 126 D C 2.077 178.323 176.300 -0.091 0.000 0.982 126 D CA 0.736 54.705 54.000 -0.052 0.000 0.828 126 D CB -0.177 40.595 40.800 -0.046 0.000 0.967 126 D HN 0.246 nan 8.370 nan 0.000 0.464 127 L N 0.899 122.023 121.223 -0.166 0.000 2.046 127 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 127 L C 2.508 179.251 176.870 -0.212 0.000 1.077 127 L CA 1.412 56.053 54.840 -0.330 0.000 0.747 127 L CB -0.526 41.079 42.059 -0.757 0.000 0.896 127 L HN 0.082 nan 8.230 nan 0.000 0.432 128 S N -0.668 114.966 115.700 -0.111 0.000 2.423 128 S HA -0.155 4.314 4.470 -0.000 0.000 0.231 128 S C 1.734 176.340 174.600 0.009 0.000 1.014 128 S CA 0.733 58.945 58.200 0.020 0.000 0.965 128 S CB -0.236 63.004 63.200 0.066 0.000 0.785 128 S HN 0.381 nan 8.310 nan 0.000 0.495 129 K N 0.938 121.328 120.400 -0.018 0.000 2.404 129 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 129 K C 0.360 176.946 176.600 -0.024 0.000 1.023 129 K CA 0.027 56.305 56.287 -0.016 0.000 1.094 129 K CB 0.214 32.704 32.500 -0.016 0.000 0.841 129 K HN 0.697 nan 8.250 nan 0.000 0.523 130 Q N -2.141 117.637 119.800 -0.036 0.000 2.668 130 Q HA 0.291 4.631 4.340 -0.000 0.000 0.298 130 Q C 0.329 176.286 176.000 -0.072 0.000 1.071 130 Q CA -0.854 54.924 55.803 -0.041 0.000 0.789 130 Q CB 1.380 30.098 28.738 -0.034 0.000 1.497 130 Q HN -0.134 nan 8.270 nan 0.000 0.460 131 T N -2.071 112.439 114.554 -0.075 0.000 3.046 131 T HA 0.107 4.456 4.350 -0.000 0.000 0.270 131 T C 0.750 175.404 174.700 -0.076 0.000 0.920 131 T CA 0.597 62.621 62.100 -0.127 0.000 0.874 131 T CB 0.113 68.920 68.868 -0.101 0.000 1.214 131 T HN 0.625 nan 8.240 nan 0.000 0.536 132 E N 1.289 121.469 120.200 -0.033 0.000 2.110 132 E HA 0.111 4.461 4.350 -0.000 0.000 0.193 132 E C 0.223 176.833 176.600 0.016 0.000 0.988 132 E CA 0.941 57.338 56.400 -0.005 0.000 0.804 132 E CB -0.114 29.586 29.700 0.001 0.000 0.745 132 E HN 0.659 nan 8.360 nan 0.000 0.458 133 I N 1.383 121.965 120.570 0.020 0.000 2.312 133 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 133 I C 0.088 176.266 176.117 0.102 0.000 1.008 133 I CA -0.813 60.524 61.300 0.062 0.000 1.226 133 I CB 1.379 39.409 38.000 0.049 0.000 1.371 133 I HN 0.064 nan 8.210 nan 0.000 0.468 134 A N 7.011 129.909 122.820 0.129 0.000 2.287 134 A HA 0.722 5.041 4.320 -0.000 0.000 0.273 134 A C -0.927 176.717 177.584 0.100 0.000 1.091 134 A CA -0.013 52.111 52.037 0.146 0.000 0.817 134 A CB 0.484 19.636 19.000 0.254 0.000 1.069 134 A HN 0.719 nan 8.150 nan 0.000 0.492 135 Y N -2.535 117.763 120.300 -0.003 0.000 2.558 135 Y HA 0.704 5.254 4.550 -0.000 0.000 0.333 135 Y C -0.096 175.712 175.900 -0.154 0.000 1.125 135 Y CA -0.516 57.397 58.100 -0.311 0.000 1.039 135 Y CB 0.622 38.960 38.460 -0.203 0.000 1.331 135 Y HN 1.139 nan 8.280 nan 0.000 0.456 136 G N 0.162 108.940 108.800 -0.037 0.000 2.749 136 G HA2 0.679 4.639 3.960 -0.000 0.000 0.300 136 G HA3 0.679 4.639 3.960 -0.000 0.000 0.300 136 G C -1.239 173.796 174.900 0.225 0.000 1.352 136 G CA -0.406 44.691 45.100 -0.006 0.000 0.789 136 G HN 1.222 nan 8.290 nan 0.000 0.509 137 T N -2.648 112.133 114.554 0.379 0.000 2.716 137 T HA 0.688 5.038 4.350 -0.000 0.000 0.286 137 T C -0.615 174.457 174.700 0.619 0.000 1.052 137 T CA -0.623 61.721 62.100 0.407 0.000 1.024 137 T CB 1.468 70.563 68.868 0.378 0.000 1.349 137 T HN 0.928 nan 8.240 nan 0.000 0.525 138 L N 1.069 122.565 121.223 0.455 0.000 2.453 138 L HA 0.508 4.848 4.340 -0.000 0.000 0.261 138 L C -0.281 176.777 176.870 0.312 0.000 1.179 138 L CA 0.107 55.197 54.840 0.417 0.000 0.813 138 L CB 0.177 42.428 42.059 0.320 0.000 1.110 138 L HN 0.668 nan 8.230 nan 0.000 0.466 139 D N 0.910 121.459 120.400 0.249 0.000 2.348 139 D HA 0.250 4.889 4.640 -0.000 0.000 0.249 139 D C 0.073 176.451 176.300 0.129 0.000 1.110 139 D CA 0.224 54.306 54.000 0.136 0.000 0.967 139 D CB 1.228 42.097 40.800 0.116 0.000 1.139 139 D HN 0.639 nan 8.370 nan 0.000 0.466 140 S N -0.528 115.216 115.700 0.073 0.000 3.410 140 S HA -0.058 4.412 4.470 -0.000 0.000 0.369 140 S C 0.331 175.018 174.600 0.146 0.000 0.961 140 S CA 0.666 58.921 58.200 0.093 0.000 1.248 140 S CB -1.211 62.053 63.200 0.107 0.000 0.914 140 S HN 0.711 nan 8.310 nan 0.000 0.497 141 G N 0.324 109.191 108.800 0.112 0.000 2.788 141 G HA2 0.631 4.591 3.960 -0.000 0.000 0.293 141 G HA3 0.631 4.591 3.960 -0.000 0.000 0.293 141 G C 0.543 175.481 174.900 0.063 0.000 1.392 141 G CA -0.025 45.136 45.100 0.101 0.000 0.810 141 G HN 0.609 nan 8.290 nan 0.000 0.508 142 S N -1.106 114.609 115.700 0.026 0.000 2.402 142 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 142 S C 2.038 176.648 174.600 0.016 0.000 1.021 142 S CA 2.188 60.396 58.200 0.012 0.000 0.974 142 S CB -0.481 62.701 63.200 -0.030 0.000 0.800 142 S HN 0.484 nan 8.310 nan 0.000 0.484 143 T N 2.255 116.820 114.554 0.017 0.000 2.737 143 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 143 T C 1.766 176.620 174.700 0.256 0.000 1.038 143 T CA 1.581 63.728 62.100 0.079 0.000 1.144 143 T CB -0.298 68.610 68.868 0.067 0.000 0.866 143 T HN 0.542 nan 8.240 nan 0.000 0.434 144 K N 0.794 121.322 120.400 0.215 0.000 2.097 144 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 144 K C 2.241 178.844 176.600 0.006 0.000 1.049 144 K CA 1.158 57.574 56.287 0.216 0.000 0.933 144 K CB 0.051 32.608 32.500 0.094 0.000 0.717 144 K HN 0.231 nan 8.250 nan 0.000 0.442 145 E N -0.016 120.167 120.200 -0.029 0.000 2.150 145 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 145 E C 1.783 178.293 176.600 -0.149 0.000 0.985 145 E CA 0.780 57.105 56.400 -0.126 0.000 0.814 145 E CB -0.223 29.446 29.700 -0.052 0.000 0.752 145 E HN 0.346 nan 8.360 nan 0.000 0.466 146 F N 0.874 120.692 119.950 -0.220 0.000 2.095 146 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 146 F C 1.945 177.497 175.800 -0.412 0.000 1.104 146 F CA 1.385 59.181 58.000 -0.339 0.000 1.232 146 F CB -0.325 38.395 39.000 -0.467 0.000 0.987 146 F HN -0.124 nan 8.300 nan 0.000 0.475 147 F N 0.407 120.227 119.950 -0.216 0.000 2.206 147 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 147 F C 2.662 178.047 175.800 -0.692 0.000 1.090 147 F CA 1.535 59.375 58.000 -0.268 0.000 1.323 147 F CB -0.812 38.282 39.000 0.158 0.000 1.028 147 F HN -0.131 nan 8.300 nan 0.000 0.492 148 R N 0.274 120.150 120.500 -1.041 0.000 2.148 148 R HA -0.080 4.260 4.340 -0.000 0.000 0.227 148 R C 1.744 177.631 176.300 -0.688 0.000 1.103 148 R CA 1.087 56.234 56.100 -1.588 0.000 0.983 148 R CB 0.071 29.616 30.300 -1.259 0.000 0.874 148 R HN 0.023 nan 8.270 nan 0.000 0.451 149 R N -0.192 120.024 120.500 -0.473 0.000 2.308 149 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 149 R C 0.587 176.722 176.300 -0.276 0.000 0.898 149 R CA 0.093 56.013 56.100 -0.300 0.000 1.046 149 R CB 0.039 30.196 30.300 -0.237 0.000 1.026 149 R HN 0.011 nan 8.270 nan 0.000 0.512 150 S N 1.537 117.012 115.700 -0.375 0.000 2.552 150 S HA 0.023 4.493 4.470 -0.000 0.000 0.289 150 S C 0.893 175.431 174.600 -0.103 0.000 1.304 150 S CA 0.199 58.215 58.200 -0.307 0.000 1.063 150 S CB 0.493 63.479 63.200 -0.358 0.000 0.848 150 S HN 0.048 nan 8.310 nan 0.000 0.499 151 K N 2.912 123.269 120.400 -0.072 0.000 2.413 151 K HA 0.168 4.487 4.320 -0.000 0.000 0.204 151 K C 0.151 176.739 176.600 -0.020 0.000 1.041 151 K CA -0.145 56.126 56.287 -0.027 0.000 1.082 151 K CB -0.027 32.453 32.500 -0.032 0.000 0.871 151 K HN 0.734 nan 8.250 nan 0.000 0.535 152 I N -1.590 118.962 120.570 -0.030 0.000 2.365 152 I HA 0.312 4.481 4.170 -0.000 0.000 0.291 152 I C 1.333 177.387 176.117 -0.104 0.000 1.004 152 I CA -0.195 61.052 61.300 -0.089 0.000 1.311 152 I CB 1.512 39.415 38.000 -0.161 0.000 1.401 152 I HN 0.002 nan 8.210 nan 0.000 0.491 153 A N 5.590 128.355 122.820 -0.091 0.000 1.887 153 A HA -0.248 4.072 4.320 -0.000 0.000 0.225 153 A C 2.031 179.586 177.584 -0.049 0.000 1.464 153 A CA 3.266 55.270 52.037 -0.055 0.000 0.717 153 A CB -1.617 17.346 19.000 -0.061 0.000 0.848 153 A HN 0.832 nan 8.150 nan 0.000 0.477 154 V N -1.073 118.739 119.914 -0.169 0.000 2.252 154 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 154 V C 2.406 178.574 176.094 0.123 0.000 1.056 154 V CA 2.477 64.707 62.300 -0.117 0.000 1.022 154 V CB -1.146 30.499 31.823 -0.296 0.000 0.641 154 V HN 0.557 nan 8.190 nan 0.000 0.445 155 F N 0.513 120.579 119.950 0.193 0.000 2.186 155 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 155 F C 2.308 178.322 175.800 0.357 0.000 1.090 155 F CA 1.128 59.327 58.000 0.331 0.000 1.307 155 F CB -1.136 37.936 39.000 0.119 0.000 1.019 155 F HN 0.263 nan 8.300 nan 0.000 0.489 156 D N 0.679 121.295 120.400 0.360 0.000 2.117 156 D HA -0.195 4.444 4.640 -0.000 0.000 0.197 156 D C 2.186 178.686 176.300 0.333 0.000 0.987 156 D CA 1.292 55.482 54.000 0.316 0.000 0.829 156 D CB -0.150 40.756 40.800 0.176 0.000 0.961 156 D HN 0.234 nan 8.370 nan 0.000 0.460 157 K N -0.591 119.965 120.400 0.260 0.000 2.057 157 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 157 K C 2.374 179.161 176.600 0.311 0.000 1.049 157 K CA 1.079 57.501 56.287 0.226 0.000 0.931 157 K CB -0.067 32.528 32.500 0.158 0.000 0.714 157 K HN 0.165 nan 8.250 nan 0.000 0.440 158 M N -0.442 119.405 119.600 0.413 0.000 2.117 158 M HA -0.209 4.270 4.480 -0.000 0.000 0.262 158 M C 2.107 178.675 176.300 0.448 0.000 1.065 158 M CA 1.631 57.236 55.300 0.508 0.000 1.114 158 M CB -0.494 32.421 32.600 0.524 0.000 1.361 158 M HN 0.429 nan 8.290 nan 0.000 0.408 159 W N 1.275 122.748 121.300 0.288 0.000 2.355 159 W HA -0.197 4.462 4.660 -0.000 0.000 0.309 159 W C 1.770 178.377 176.519 0.147 0.000 1.206 159 W CA 1.785 59.259 57.345 0.216 0.000 1.284 159 W CB -0.376 29.243 29.460 0.264 0.000 1.145 159 W HN 0.169 nan 8.180 nan 0.000 0.502 160 T N 0.558 115.156 114.554 0.073 0.000 2.699 160 T HA -0.344 4.006 4.350 -0.000 0.000 0.268 160 T C 1.311 175.924 174.700 -0.145 0.000 1.036 160 T CA 2.271 64.324 62.100 -0.079 0.000 1.147 160 T CB -0.941 67.971 68.868 0.073 0.000 0.862 160 T HN 0.416 nan 8.240 nan 0.000 0.446 161 Y N 1.440 121.659 120.300 -0.135 0.000 2.153 161 Y HA -0.010 4.540 4.550 -0.000 0.000 0.289 161 Y C 2.313 178.022 175.900 -0.318 0.000 1.127 161 Y CA 1.155 59.140 58.100 -0.192 0.000 1.131 161 Y CB -0.555 37.812 38.460 -0.154 0.000 0.995 161 Y HN 0.097 nan 8.280 nan 0.000 0.505 162 M N 0.876 119.991 119.600 -0.808 0.000 2.080 162 M HA -0.231 4.248 4.480 -0.000 0.000 0.260 162 M C 2.324 178.206 176.300 -0.697 0.000 1.068 162 M CA 2.444 57.176 55.300 -0.948 0.000 1.109 162 M CB -0.540 31.773 32.600 -0.478 0.000 1.342 162 M HN 0.379 nan 8.290 nan 0.000 0.405 163 R N -0.507 119.534 120.500 -0.764 0.000 2.193 163 R HA -0.026 4.313 4.340 -0.000 0.000 0.229 163 R C 1.228 177.307 176.300 -0.369 0.000 1.110 163 R CA 1.671 57.370 56.100 -0.668 0.000 0.988 163 R CB -0.392 29.157 30.300 -1.252 0.000 0.871 163 R HN 0.135 nan 8.270 nan 0.000 0.458 164 S N -0.104 115.356 115.700 -0.400 0.000 2.559 164 S HA 0.353 4.823 4.470 -0.000 0.000 0.226 164 S C 0.311 174.748 174.600 -0.271 0.000 1.000 164 S CA -0.129 57.913 58.200 -0.263 0.000 0.948 164 S CB 1.035 64.117 63.200 -0.198 0.000 0.870 164 S HN 0.515 nan 8.310 nan 0.000 0.497 165 A N 2.033 124.586 122.820 -0.445 0.000 2.477 165 A HA 0.417 4.737 4.320 -0.000 0.000 0.246 165 A C 0.066 177.510 177.584 -0.234 0.000 1.078 165 A CA 0.190 51.976 52.037 -0.418 0.000 0.770 165 A CB 0.222 18.753 19.000 -0.781 0.000 1.011 165 A HN 0.407 nan 8.150 nan 0.000 0.494 166 E N 2.212 122.329 120.200 -0.139 0.000 2.246 166 E HA 0.434 4.783 4.350 -0.000 0.000 0.266 166 E C -2.235 174.331 176.600 -0.057 0.000 0.880 166 E CA -1.537 54.812 56.400 -0.085 0.000 0.762 166 E CB 1.514 31.179 29.700 -0.059 0.000 1.180 166 E HN 0.765 nan 8.360 nan 0.000 0.416 167 P HA 0.037 nan 4.420 nan 0.000 0.273 167 P C -0.097 177.152 177.300 -0.084 0.000 1.250 167 P CA -0.514 62.553 63.100 -0.055 0.000 0.793 167 P CB 0.785 32.458 31.700 -0.045 0.000 1.011 168 S N -0.557 115.106 115.700 -0.060 0.000 2.558 168 S HA 0.012 4.482 4.470 -0.000 0.000 0.293 168 S C 1.146 175.666 174.600 -0.134 0.000 1.292 168 S CA -0.214 57.948 58.200 -0.063 0.000 1.063 168 S CB -0.193 63.043 63.200 0.060 0.000 0.831 168 S HN 0.348 nan 8.310 nan 0.000 0.499 169 V N 3.250 122.968 119.914 -0.326 0.000 3.647 169 V HA 0.431 4.550 4.120 -0.000 0.000 0.279 169 V C 0.219 176.177 176.094 -0.226 0.000 1.314 169 V CA -0.178 61.962 62.300 -0.267 0.000 1.125 169 V CB -1.079 30.499 31.823 -0.409 0.000 0.907 169 V HN 0.616 nan 8.190 nan 0.000 0.434 170 F N 1.773 121.783 119.950 0.101 0.000 2.371 170 F HA 0.687 5.214 4.527 -0.000 0.000 0.329 170 F C 0.350 176.224 175.800 0.124 0.000 1.107 170 F CA -0.671 57.422 58.000 0.156 0.000 1.137 170 F CB 1.452 40.526 39.000 0.122 0.000 1.214 170 F HN 0.043 nan 8.300 nan 0.000 0.536 171 V N 0.129 120.262 119.914 0.364 0.000 3.001 171 V HA 0.642 4.762 4.120 -0.000 0.000 0.314 171 V C 0.381 176.597 176.094 0.204 0.000 1.099 171 V CA -1.070 61.349 62.300 0.198 0.000 0.989 171 V CB 1.934 33.811 31.823 0.089 0.000 1.040 171 V HN 0.706 nan 8.190 nan 0.000 0.434 172 R N 1.767 122.346 120.500 0.131 0.000 2.119 172 R HA 0.196 4.535 4.340 -0.000 0.000 0.222 172 R C 0.854 177.238 176.300 0.141 0.000 1.088 172 R CA 1.771 57.945 56.100 0.123 0.000 0.984 172 R CB -0.410 29.937 30.300 0.079 0.000 0.884 172 R HN 1.128 nan 8.270 nan 0.000 0.447 173 T N -5.206 109.425 114.554 0.128 0.000 2.883 173 T HA 0.286 4.635 4.350 -0.000 0.000 0.301 173 T C 0.649 175.440 174.700 0.152 0.000 1.158 173 T CA -0.416 61.773 62.100 0.149 0.000 1.007 173 T CB 1.579 70.506 68.868 0.097 0.000 1.186 173 T HN -0.042 nan 8.240 nan 0.000 0.499 174 T N 1.408 116.093 114.554 0.217 0.000 2.720 174 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 174 T C 2.382 177.140 174.700 0.096 0.000 1.037 174 T CA 1.873 64.118 62.100 0.243 0.000 1.144 174 T CB -0.838 68.205 68.868 0.292 0.000 0.864 174 T HN 0.872 nan 8.240 nan 0.000 0.444 175 A N 1.190 124.061 122.820 0.085 0.000 1.940 175 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 175 A C 2.201 179.770 177.584 -0.024 0.000 1.176 175 A CA 1.979 54.042 52.037 0.043 0.000 0.631 175 A CB -0.616 18.415 19.000 0.051 0.000 0.814 175 A HN 0.623 nan 8.150 nan 0.000 0.446 176 E N -0.728 119.447 120.200 -0.041 0.000 2.106 176 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 176 E C 2.048 178.523 176.600 -0.208 0.000 0.984 176 E CA 0.918 57.265 56.400 -0.089 0.000 0.806 176 E CB -0.348 29.322 29.700 -0.049 0.000 0.750 176 E HN 0.545 nan 8.360 nan 0.000 0.458 177 G N 0.236 108.811 108.800 -0.376 0.000 2.402 177 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.216 177 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.216 177 G C 1.626 176.237 174.900 -0.481 0.000 1.162 177 G CA 0.738 45.335 45.100 -0.838 0.000 0.777 177 G HN 0.204 nan 8.290 nan 0.000 0.539 178 V N 1.532 121.295 119.914 -0.251 0.000 2.358 178 V HA -0.104 4.015 4.120 -0.000 0.000 0.246 178 V C 3.299 179.382 176.094 -0.019 0.000 1.047 178 V CA 1.933 64.215 62.300 -0.030 0.000 1.035 178 V CB -0.733 31.117 31.823 0.045 0.000 0.658 178 V HN 0.459 nan 8.190 nan 0.000 0.452 179 A N 0.024 122.812 122.820 -0.054 0.000 1.902 179 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 179 A C 2.392 179.941 177.584 -0.059 0.000 1.181 179 A CA 1.990 54.002 52.037 -0.043 0.000 0.623 179 A CB -0.547 18.424 19.000 -0.049 0.000 0.818 179 A HN 0.484 nan 8.150 nan 0.000 0.443 180 R N -0.449 119.976 120.500 -0.125 0.000 2.096 180 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 180 R C 1.904 178.192 176.300 -0.020 0.000 1.127 180 R CA 1.699 57.681 56.100 -0.197 0.000 0.968 180 R CB -0.376 29.610 30.300 -0.524 0.000 0.861 180 R HN 0.309 nan 8.270 nan 0.000 0.440 181 V N 0.821 120.817 119.914 0.136 0.000 2.261 181 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 181 V C 2.339 178.506 176.094 0.121 0.000 1.047 181 V CA 1.996 64.440 62.300 0.240 0.000 1.015 181 V CB -0.499 31.461 31.823 0.228 0.000 0.642 181 V HN 0.377 nan 8.190 nan 0.000 0.446 182 R N 0.088 120.630 120.500 0.070 0.000 2.120 182 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 182 R C 2.108 178.427 176.300 0.032 0.000 1.123 182 R CA 1.288 57.415 56.100 0.045 0.000 0.975 182 R CB -0.202 30.114 30.300 0.028 0.000 0.866 182 R HN 0.508 nan 8.270 nan 0.000 0.446 183 K N -0.629 119.783 120.400 0.019 0.000 2.367 183 K HA 0.145 4.464 4.320 -0.000 0.000 0.194 183 K C 1.038 177.646 176.600 0.014 0.000 1.027 183 K CA 0.187 56.478 56.287 0.007 0.000 1.075 183 K CB 0.792 33.283 32.500 -0.016 0.000 0.845 183 K HN -0.074 nan 8.250 nan 0.000 0.529 184 S N 1.251 116.974 115.700 0.038 0.000 2.634 184 S HA 0.079 4.549 4.470 -0.000 0.000 0.221 184 S C -0.225 174.414 174.600 0.064 0.000 0.952 184 S CA -0.002 58.231 58.200 0.055 0.000 0.930 184 S CB -0.113 63.149 63.200 0.102 0.000 0.780 184 S HN 0.229 nan 8.310 nan 0.000 0.498 185 K N 0.600 121.031 120.400 0.052 0.000 3.077 185 K HA -0.229 4.091 4.320 -0.000 0.000 0.264 185 K C 0.853 177.485 176.600 0.053 0.000 1.008 185 K CA 0.283 56.597 56.287 0.045 0.000 0.740 185 K CB -2.204 30.316 32.500 0.033 0.000 1.273 185 K HN 0.589 nan 8.250 nan 0.000 0.477 186 G N -0.255 108.587 108.800 0.070 0.000 2.179 186 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 186 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 186 G C 0.602 175.549 174.900 0.079 0.000 0.977 186 G CA 0.524 45.665 45.100 0.068 0.000 0.641 186 G HN 0.241 nan 8.290 nan 0.000 0.533 187 K N -0.804 119.657 120.400 0.101 0.000 2.404 187 K HA 0.287 4.607 4.320 -0.000 0.000 0.194 187 K C -0.113 176.603 176.600 0.193 0.000 1.023 187 K CA -0.095 56.260 56.287 0.114 0.000 1.094 187 K CB 0.338 32.893 32.500 0.092 0.000 0.841 187 K HN 0.574 nan 8.250 nan 0.000 0.523 188 Y N 0.123 120.463 120.300 0.067 0.000 2.421 188 Y HA 0.487 5.036 4.550 -0.000 0.000 0.339 188 Y C -1.504 174.470 175.900 0.124 0.000 0.996 188 Y CA -1.324 56.833 58.100 0.095 0.000 1.046 188 Y CB 1.636 40.135 38.460 0.064 0.000 1.226 188 Y HN -0.036 nan 8.280 nan 0.000 0.445 189 A N 5.051 127.616 122.820 -0.425 0.000 2.365 189 A HA 0.631 4.951 4.320 -0.000 0.000 0.318 189 A C -2.423 174.938 177.584 -0.371 0.000 1.091 189 A CA -0.566 51.335 52.037 -0.226 0.000 0.763 189 A CB 0.822 19.758 19.000 -0.107 0.000 1.248 189 A HN 0.685 nan 8.150 nan 0.000 0.442 190 Y N 1.998 122.181 120.300 -0.195 0.000 2.352 190 Y HA 0.615 5.165 4.550 -0.000 0.000 0.339 190 Y C -0.927 174.988 175.900 0.025 0.000 0.992 190 Y CA -1.219 56.849 58.100 -0.053 0.000 1.100 190 Y CB 1.371 39.927 38.460 0.160 0.000 1.192 190 Y HN 0.560 nan 8.280 nan 0.000 0.458 191 L N 8.154 129.153 121.223 -0.372 0.000 2.257 191 L HA 0.557 4.896 4.340 -0.000 0.000 0.290 191 L C -0.648 175.893 176.870 -0.548 0.000 1.044 191 L CA -0.438 54.229 54.840 -0.287 0.000 0.810 191 L CB 0.527 42.561 42.059 -0.043 0.000 1.193 191 L HN 0.658 nan 8.230 nan 0.000 0.425 192 L N -0.054 120.956 121.223 -0.356 0.000 2.491 192 L HA 0.626 4.966 4.340 -0.000 0.000 0.254 192 L C -0.854 175.954 176.870 -0.103 0.000 1.048 192 L CA -1.098 53.583 54.840 -0.265 0.000 0.855 192 L CB 1.902 43.829 42.059 -0.219 0.000 1.466 192 L HN 0.353 nan 8.230 nan 0.000 0.409 193 E N 0.675 120.844 120.200 -0.051 0.000 2.392 193 E HA 0.062 4.412 4.350 -0.000 0.000 0.264 193 E C 0.934 177.553 176.600 0.032 0.000 1.024 193 E CA 0.461 56.838 56.400 -0.037 0.000 0.903 193 E CB 1.258 30.957 29.700 -0.002 0.000 0.963 193 E HN 0.764 nan 8.360 nan 0.000 0.432 194 S N 1.833 117.525 115.700 -0.012 0.000 2.387 194 S HA -0.285 4.185 4.470 -0.000 0.000 0.230 194 S C 1.979 176.664 174.600 0.141 0.000 1.035 194 S CA 1.943 60.166 58.200 0.038 0.000 1.014 194 S CB -0.972 62.215 63.200 -0.022 0.000 0.836 194 S HN 0.746 nan 8.310 nan 0.000 0.466 195 T N 0.687 115.336 114.554 0.159 0.000 2.635 195 T HA -0.102 4.247 4.350 -0.000 0.000 0.267 195 T C 1.877 176.920 174.700 0.571 0.000 1.040 195 T CA 1.620 63.928 62.100 0.346 0.000 1.156 195 T CB -0.558 68.560 68.868 0.416 0.000 0.863 195 T HN 0.221 nan 8.240 nan 0.000 0.430 196 M N 1.745 121.606 119.600 0.435 0.000 2.132 196 M HA 0.052 4.531 4.480 -0.000 0.000 0.263 196 M C 2.368 178.879 176.300 0.350 0.000 1.065 196 M CA 1.025 56.564 55.300 0.398 0.000 1.122 196 M CB -1.654 31.140 32.600 0.324 0.000 1.365 196 M HN 0.306 nan 8.290 nan 0.000 0.411 197 N N 0.945 119.807 118.700 0.269 0.000 2.043 197 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 197 N C 1.549 177.196 175.510 0.229 0.000 1.037 197 N CA 1.627 54.806 53.050 0.214 0.000 0.851 197 N CB -0.105 38.470 38.487 0.148 0.000 1.027 197 N HN 0.437 nan 8.380 nan 0.000 0.422 198 E N -1.079 119.295 120.200 0.290 0.000 2.118 198 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 198 E C 1.764 178.575 176.600 0.352 0.000 0.992 198 E CA 1.070 57.673 56.400 0.339 0.000 0.804 198 E CB -0.263 29.681 29.700 0.407 0.000 0.741 198 E HN 0.468 nan 8.360 nan 0.000 0.458 199 Y N 1.409 121.844 120.300 0.226 0.000 2.114 199 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 199 Y C 1.960 177.818 175.900 -0.070 0.000 1.143 199 Y CA 1.354 59.368 58.100 -0.144 0.000 1.135 199 Y CB -0.147 38.030 38.460 -0.472 0.000 0.980 199 Y HN -0.037 nan 8.280 nan 0.000 0.499 200 I N 0.924 121.429 120.570 -0.109 0.000 2.361 200 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 200 I C 2.358 178.405 176.117 -0.116 0.000 1.133 200 I CA 1.679 62.873 61.300 -0.177 0.000 1.413 200 I CB -1.382 36.647 38.000 0.048 0.000 1.073 200 I HN 0.443 nan 8.210 nan 0.000 0.424 201 E N 0.612 120.805 120.200 -0.011 0.000 2.265 201 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 201 E C 1.252 177.849 176.600 -0.004 0.000 0.996 201 E CA 0.828 57.244 56.400 0.027 0.000 0.832 201 E CB 0.272 30.028 29.700 0.093 0.000 0.756 201 E HN 0.409 nan 8.360 nan 0.000 0.491 202 Q N 0.349 120.108 119.800 -0.069 0.000 2.204 202 Q HA 0.132 4.472 4.340 -0.000 0.000 0.209 202 Q C -0.456 175.446 176.000 -0.163 0.000 0.861 202 Q CA 0.130 55.893 55.803 -0.067 0.000 0.971 202 Q CB 0.724 29.453 28.738 -0.016 0.000 1.095 202 Q HN 0.027 nan 8.270 nan 0.000 0.486 203 R N 0.591 120.965 120.500 -0.211 0.000 2.637 203 R HA 0.420 4.760 4.340 -0.000 0.000 0.291 203 R C -0.009 176.230 176.300 -0.100 0.000 0.963 203 R CA -0.707 55.269 56.100 -0.208 0.000 0.901 203 R CB 1.315 31.419 30.300 -0.327 0.000 1.160 203 R HN -0.052 nan 8.270 nan 0.000 0.457 204 K N 2.738 123.099 120.400 -0.065 0.000 2.380 204 K HA 0.066 4.385 4.320 -0.000 0.000 0.267 204 K C -1.325 175.258 176.600 -0.028 0.000 0.990 204 K CA -0.849 55.419 56.287 -0.032 0.000 0.946 204 K CB 0.444 32.933 32.500 -0.019 0.000 0.937 204 K HN 0.333 nan 8.250 nan 0.000 0.491 205 P HA 0.057 nan 4.420 nan 0.000 0.258 205 P C -0.786 176.513 177.300 -0.002 0.000 1.403 205 P CA -0.041 63.057 63.100 -0.004 0.000 0.826 205 P CB -0.492 31.209 31.700 0.002 0.000 1.414 206 c N 1.216 119.811 118.600 -0.009 0.000 4.028 206 c HA -0.120 4.450 4.570 -0.000 0.000 0.300 206 c C 1.065 175.162 174.090 0.012 0.000 1.399 206 c CA 0.908 57.237 56.329 -0.000 0.000 2.051 206 c CB -3.150 39.362 42.510 0.004 0.000 1.318 206 c HN 0.528 nan 8.230 nan 0.000 0.696 207 D N -0.589 119.820 120.400 0.015 0.000 2.440 207 D HA 0.179 4.818 4.640 -0.000 0.000 0.216 207 D C 0.506 176.827 176.300 0.035 0.000 1.150 207 D CA 0.719 54.733 54.000 0.024 0.000 0.832 207 D CB 0.123 40.937 40.800 0.023 0.000 0.992 207 D HN 0.712 nan 8.370 nan 0.000 0.502 208 T N -1.846 112.731 114.554 0.039 0.000 2.916 208 T HA 0.731 5.080 4.350 -0.000 0.000 0.292 208 T C -0.115 174.618 174.700 0.055 0.000 1.064 208 T CA -0.963 61.170 62.100 0.055 0.000 1.011 208 T CB 2.402 71.313 68.868 0.071 0.000 1.152 208 T HN 0.244 nan 8.240 nan 0.000 0.510 209 M N 0.056 119.694 119.600 0.063 0.000 2.534 209 M HA 0.586 5.066 4.480 -0.000 0.000 0.280 209 M C -1.546 174.793 176.300 0.065 0.000 1.217 209 M CA -1.018 54.319 55.300 0.061 0.000 0.893 209 M CB 2.380 35.009 32.600 0.048 0.000 1.730 209 M HN 0.720 nan 8.290 nan 0.000 0.483 210 K N 2.685 123.126 120.400 0.068 0.000 2.258 210 K HA 0.635 4.955 4.320 -0.000 0.000 0.284 210 K C -1.170 175.456 176.600 0.042 0.000 1.051 210 K CA -0.605 55.719 56.287 0.061 0.000 0.923 210 K CB 1.066 33.611 32.500 0.074 0.000 1.046 210 K HN 0.691 nan 8.250 nan 0.000 0.474 211 V N 0.658 120.590 119.914 0.030 0.000 2.769 211 V HA 0.878 4.997 4.120 -0.000 0.000 0.312 211 V C 0.179 176.282 176.094 0.014 0.000 1.061 211 V CA -0.073 62.239 62.300 0.020 0.000 0.931 211 V CB 0.799 32.630 31.823 0.014 0.000 1.010 211 V HN 1.084 nan 8.190 nan 0.000 0.433 212 G N 1.705 110.513 108.800 0.012 0.000 2.829 212 G HA2 0.340 4.300 3.960 -0.000 0.000 0.628 212 G HA3 0.340 4.300 3.960 -0.000 0.000 0.628 212 G C 0.186 175.093 174.900 0.011 0.000 1.412 212 G CA -0.111 44.997 45.100 0.013 0.000 0.864 212 G HN 2.051 nan 8.290 nan 0.000 0.544 213 G N -0.259 108.549 108.800 0.012 0.000 2.580 213 G HA2 0.520 4.480 3.960 -0.000 0.000 0.278 213 G HA3 0.520 4.480 3.960 -0.000 0.000 0.278 213 G C 0.211 175.107 174.900 -0.007 0.000 1.212 213 G CA -0.177 44.924 45.100 0.002 0.000 0.939 213 G HN 0.853 nan 8.290 nan 0.000 0.513 214 N N -0.769 117.911 118.700 -0.034 0.000 2.479 214 N HA 0.077 4.817 4.740 -0.000 0.000 0.257 214 N C 1.144 176.610 175.510 -0.073 0.000 1.232 214 N CA -0.560 52.444 53.050 -0.077 0.000 0.920 214 N CB 1.450 39.870 38.487 -0.111 0.000 1.105 214 N HN 0.144 nan 8.380 nan 0.000 0.444 215 L N 0.524 121.655 121.223 -0.153 0.000 2.240 215 L HA 0.029 4.368 4.340 -0.000 0.000 0.211 215 L C 0.656 177.408 176.870 -0.197 0.000 1.106 215 L CA 1.299 56.047 54.840 -0.153 0.000 0.793 215 L CB -0.595 41.201 42.059 -0.438 0.000 0.927 215 L HN 0.678 nan 8.230 nan 0.000 0.446 216 D N -3.822 116.382 120.400 -0.328 0.000 2.752 216 D HA 0.412 5.052 4.640 -0.000 0.000 0.313 216 D C -0.873 175.291 176.300 -0.227 0.000 1.225 216 D CA -0.725 53.112 54.000 -0.271 0.000 0.976 216 D CB 1.128 41.646 40.800 -0.469 0.000 1.443 216 D HN -0.255 nan 8.370 nan 0.000 0.515 217 S N -0.922 114.666 115.700 -0.186 0.000 2.733 217 S HA 0.644 5.114 4.470 -0.000 0.000 0.294 217 S C -0.578 173.907 174.600 -0.192 0.000 1.149 217 S CA -0.933 57.161 58.200 -0.177 0.000 1.034 217 S CB 1.160 64.286 63.200 -0.124 0.000 1.015 217 S HN 0.646 nan 8.310 nan 0.000 0.486 218 K N 1.092 121.346 120.400 -0.243 0.000 2.228 218 K HA 0.883 5.203 4.320 -0.000 0.000 0.261 218 K C -0.432 175.969 176.600 -0.332 0.000 0.941 218 K CA -1.249 54.883 56.287 -0.259 0.000 0.792 218 K CB 0.828 33.170 32.500 -0.263 0.000 1.495 218 K HN 0.621 nan 8.250 nan 0.000 0.387 219 G N -0.504 108.076 108.800 -0.368 0.000 2.649 219 G HA2 0.536 4.496 3.960 -0.000 0.000 0.290 219 G HA3 0.536 4.496 3.960 -0.000 0.000 0.290 219 G C -2.045 172.586 174.900 -0.448 0.000 1.426 219 G CA -0.657 44.158 45.100 -0.475 0.000 0.794 219 G HN 0.286 nan 8.290 nan 0.000 0.483 220 Y N -0.407 119.582 120.300 -0.518 0.000 2.352 220 Y HA 0.723 5.273 4.550 -0.000 0.000 0.326 220 Y C 0.895 176.467 175.900 -0.547 0.000 1.166 220 Y CA -0.870 56.867 58.100 -0.606 0.000 1.182 220 Y CB 2.053 39.934 38.460 -0.964 0.000 1.216 220 Y HN 0.750 nan 8.280 nan 0.000 0.474 221 G N 1.832 110.683 108.800 0.085 0.000 2.619 221 G HA2 0.621 4.581 3.960 -0.000 0.000 0.296 221 G HA3 0.621 4.581 3.960 -0.000 0.000 0.296 221 G C -1.438 173.849 174.900 0.644 0.000 1.334 221 G CA -0.957 44.377 45.100 0.390 0.000 0.934 221 G HN 0.547 nan 8.290 nan 0.000 0.476 222 I N 1.449 122.336 120.570 0.527 0.000 2.416 222 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 222 I C 0.798 177.008 176.117 0.154 0.000 1.051 222 I CA -0.245 61.230 61.300 0.292 0.000 1.375 222 I CB 1.412 39.505 38.000 0.154 0.000 1.407 222 I HN 0.508 nan 8.210 nan 0.000 0.516 223 A N 5.136 127.945 122.820 -0.017 0.000 2.325 223 A HA 0.843 5.163 4.320 -0.000 0.000 0.333 223 A C -0.065 177.379 177.584 -0.234 0.000 1.155 223 A CA -0.385 51.465 52.037 -0.312 0.000 0.814 223 A CB 1.098 19.721 19.000 -0.628 0.000 1.206 223 A HN 0.729 nan 8.150 nan 0.000 0.482 224 T N -0.450 113.945 114.554 -0.264 0.000 2.896 224 T HA 0.723 5.073 4.350 -0.000 0.000 0.297 224 T C -3.215 171.348 174.700 -0.229 0.000 1.108 224 T CA -2.066 59.913 62.100 -0.201 0.000 1.004 224 T CB 1.471 70.255 68.868 -0.141 0.000 1.159 224 T HN 0.293 nan 8.240 nan 0.000 0.499 225 P HA 0.213 nan 4.420 nan 0.000 0.268 225 P C -0.334 176.865 177.300 -0.168 0.000 1.205 225 P CA -0.400 62.582 63.100 -0.195 0.000 0.771 225 P CB 0.351 31.957 31.700 -0.157 0.000 0.858 226 K N 2.104 122.399 120.400 -0.174 0.000 2.511 226 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 226 K C 1.288 177.830 176.600 -0.098 0.000 1.008 226 K CA 1.396 57.604 56.287 -0.132 0.000 1.050 226 K CB -0.595 31.829 32.500 -0.127 0.000 0.889 226 K HN 0.801 nan 8.250 nan 0.000 0.484 227 G N 1.906 110.660 108.800 -0.077 0.000 2.159 227 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 227 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 227 G C 0.142 175.006 174.900 -0.060 0.000 0.977 227 G CA 0.407 45.472 45.100 -0.059 0.000 0.652 227 G HN 0.674 nan 8.290 nan 0.000 0.531 228 S N 0.280 115.935 115.700 -0.076 0.000 2.568 228 S HA 0.453 4.923 4.470 -0.000 0.000 0.282 228 S C 1.951 176.515 174.600 -0.060 0.000 1.338 228 S CA 0.957 59.110 58.200 -0.078 0.000 1.045 228 S CB 0.918 64.058 63.200 -0.100 0.000 0.873 228 S HN 1.553 nan 8.310 nan 0.000 0.516 229 S N 4.468 120.133 115.700 -0.057 0.000 2.515 229 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 229 S C 1.562 176.141 174.600 -0.036 0.000 0.987 229 S CA 0.339 58.515 58.200 -0.040 0.000 0.936 229 S CB -0.434 62.745 63.200 -0.036 0.000 0.766 229 S HN 0.728 nan 8.310 nan 0.000 0.528 230 L N 1.015 122.202 121.223 -0.061 0.000 2.341 230 L HA 0.199 4.538 4.340 -0.000 0.000 0.214 230 L C 2.817 179.678 176.870 -0.015 0.000 1.115 230 L CA 0.539 55.349 54.840 -0.051 0.000 0.820 230 L CB -0.990 40.988 42.059 -0.134 0.000 0.944 230 L HN 0.499 nan 8.230 nan 0.000 0.452 231 G N 0.862 109.644 108.800 -0.030 0.000 2.529 231 G HA2 -0.428 3.531 3.960 -0.000 0.000 0.219 231 G HA3 -0.428 3.531 3.960 -0.000 0.000 0.219 231 G C 1.295 176.202 174.900 0.012 0.000 1.177 231 G CA 1.519 46.611 45.100 -0.015 0.000 0.773 231 G HN 0.404 nan 8.290 nan 0.000 0.573 232 N N 1.020 119.727 118.700 0.012 0.000 2.043 232 N HA -0.020 4.720 4.740 -0.000 0.000 0.193 232 N C 2.420 177.950 175.510 0.034 0.000 1.037 232 N CA 2.151 55.213 53.050 0.021 0.000 0.851 232 N CB -0.474 38.023 38.487 0.016 0.000 1.027 232 N HN 0.293 nan 8.380 nan 0.000 0.422 233 A N -0.049 122.798 122.820 0.045 0.000 1.902 233 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 233 A C 2.459 180.085 177.584 0.069 0.000 1.181 233 A CA 1.626 53.700 52.037 0.062 0.000 0.623 233 A CB -0.978 18.075 19.000 0.089 0.000 0.818 233 A HN 0.202 nan 8.150 nan 0.000 0.443 234 V N 0.922 120.884 119.914 0.080 0.000 2.287 234 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 234 V C 2.473 178.602 176.094 0.059 0.000 1.053 234 V CA 2.451 64.799 62.300 0.081 0.000 1.027 234 V CB -1.117 30.754 31.823 0.080 0.000 0.646 234 V HN 0.778 nan 8.190 nan 0.000 0.447 235 N N 0.196 118.930 118.700 0.056 0.000 2.120 235 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 235 N C 1.655 177.189 175.510 0.040 0.000 1.024 235 N CA 1.652 54.736 53.050 0.057 0.000 0.852 235 N CB -0.299 38.219 38.487 0.051 0.000 1.003 235 N HN 0.459 nan 8.380 nan 0.000 0.424 236 L N -0.419 120.822 121.223 0.031 0.000 2.141 236 L HA -0.043 4.296 4.340 -0.000 0.000 0.209 236 L C 2.422 179.289 176.870 -0.005 0.000 1.094 236 L CA 1.046 55.895 54.840 0.016 0.000 0.763 236 L CB -0.623 41.448 42.059 0.020 0.000 0.908 236 L HN 0.242 nan 8.230 nan 0.000 0.437 237 A N -0.106 122.711 122.820 -0.006 0.000 1.902 237 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 237 A C 2.348 179.885 177.584 -0.079 0.000 1.181 237 A CA 1.651 53.651 52.037 -0.062 0.000 0.623 237 A CB -0.776 18.207 19.000 -0.027 0.000 0.818 237 A HN 0.170 nan 8.150 nan 0.000 0.443 238 V N 0.259 120.166 119.914 -0.013 0.000 2.287 238 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 238 V C 2.586 178.692 176.094 0.020 0.000 1.053 238 V CA 2.032 64.346 62.300 0.023 0.000 1.027 238 V CB -0.805 31.078 31.823 0.100 0.000 0.646 238 V HN 0.566 nan 8.190 nan 0.000 0.447 239 L N -0.271 120.961 121.223 0.015 0.000 2.017 239 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 239 L C 2.615 179.475 176.870 -0.018 0.000 1.073 239 L CA 1.887 56.732 54.840 0.009 0.000 0.745 239 L CB -0.637 41.428 42.059 0.010 0.000 0.894 239 L HN 0.302 nan 8.230 nan 0.000 0.432 240 K N 0.944 121.315 120.400 -0.048 0.000 2.009 240 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 240 K C 1.972 178.512 176.600 -0.100 0.000 1.049 240 K CA 1.675 57.914 56.287 -0.080 0.000 0.929 240 K CB -0.458 31.966 32.500 -0.127 0.000 0.714 240 K HN 0.159 nan 8.250 nan 0.000 0.440 241 L N 0.590 121.730 121.223 -0.137 0.000 2.083 241 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 241 L C 2.304 179.152 176.870 -0.036 0.000 1.083 241 L CA 1.431 56.199 54.840 -0.119 0.000 0.752 241 L CB -0.648 41.325 42.059 -0.142 0.000 0.899 241 L HN 0.354 nan 8.230 nan 0.000 0.433 242 N N 0.503 119.202 118.700 -0.002 0.000 2.142 242 N HA -0.200 4.539 4.740 -0.000 0.000 0.186 242 N C 1.735 177.253 175.510 0.015 0.000 1.023 242 N CA 1.420 54.489 53.050 0.031 0.000 0.852 242 N CB 0.049 38.566 38.487 0.051 0.000 0.998 242 N HN 0.268 nan 8.380 nan 0.000 0.424 243 E N -0.798 119.402 120.200 0.001 0.000 2.204 243 E HA -0.119 4.230 4.350 -0.000 0.000 0.195 243 E C 1.214 177.813 176.600 -0.002 0.000 0.990 243 E CA 0.679 57.079 56.400 -0.001 0.000 0.821 243 E CB 0.067 29.764 29.700 -0.006 0.000 0.750 243 E HN 0.429 nan 8.360 nan 0.000 0.477 244 Q N -0.945 118.849 119.800 -0.009 0.000 2.403 244 Q HA 0.061 4.401 4.340 -0.000 0.000 0.203 244 Q C 1.302 177.306 176.000 0.007 0.000 0.932 244 Q CA 0.830 56.630 55.803 -0.004 0.000 0.945 244 Q CB 1.102 29.832 28.738 -0.014 0.000 1.045 244 Q HN 0.418 nan 8.270 nan 0.000 0.511 245 G N 0.965 109.772 108.800 0.012 0.000 2.176 245 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 245 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 245 G C 0.731 175.651 174.900 0.033 0.000 0.979 245 G CA 0.496 45.611 45.100 0.025 0.000 0.641 245 G HN 0.392 nan 8.290 nan 0.000 0.530 246 L N 0.798 122.033 121.223 0.021 0.000 2.012 246 L HA 0.134 4.473 4.340 -0.000 0.000 0.210 246 L C 2.759 179.653 176.870 0.039 0.000 1.073 246 L CA 2.680 57.532 54.840 0.019 0.000 0.748 246 L CB -0.429 41.623 42.059 -0.011 0.000 0.891 246 L HN 0.410 nan 8.230 nan 0.000 0.431 247 L N -0.674 120.587 121.223 0.063 0.000 2.046 247 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 247 L C 2.235 179.218 176.870 0.189 0.000 1.077 247 L CA 1.419 56.347 54.840 0.147 0.000 0.747 247 L CB -1.023 41.156 42.059 0.201 0.000 0.896 247 L HN 0.336 nan 8.230 nan 0.000 0.432 248 D N 0.028 120.502 120.400 0.123 0.000 2.149 248 D HA -0.158 4.481 4.640 -0.000 0.000 0.201 248 D C 2.132 178.509 176.300 0.127 0.000 0.972 248 D CA 0.955 55.021 54.000 0.110 0.000 0.835 248 D CB 0.003 40.844 40.800 0.067 0.000 0.966 248 D HN 0.251 nan 8.370 nan 0.000 0.476 249 K N 0.308 120.772 120.400 0.106 0.000 2.057 249 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 249 K C 2.010 178.696 176.600 0.143 0.000 1.050 249 K CA 0.454 56.800 56.287 0.099 0.000 0.935 249 K CB 0.003 32.541 32.500 0.062 0.000 0.715 249 K HN -0.020 nan 8.250 nan 0.000 0.439 250 L N 1.672 122.997 121.223 0.170 0.000 2.093 250 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 250 L C 2.294 179.499 176.870 0.558 0.000 1.085 250 L CA 1.651 56.654 54.840 0.272 0.000 0.755 250 L CB -0.579 41.476 42.059 -0.006 0.000 0.904 250 L HN 0.124 nan 8.230 nan 0.000 0.435 251 K N -0.796 119.896 120.400 0.487 0.000 2.097 251 K HA -0.140 4.179 4.320 -0.000 0.000 0.205 251 K C 1.845 178.676 176.600 0.385 0.000 1.050 251 K CA 1.110 57.599 56.287 0.337 0.000 0.938 251 K CB 0.074 32.525 32.500 -0.081 0.000 0.718 251 K HN 0.325 nan 8.250 nan 0.000 0.442 252 N N 1.320 120.209 118.700 0.315 0.000 2.188 252 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 252 N C 1.607 177.270 175.510 0.255 0.000 1.018 252 N CA 1.022 54.278 53.050 0.342 0.000 0.858 252 N CB -0.107 38.521 38.487 0.235 0.000 0.989 252 N HN 0.302 nan 8.380 nan 0.000 0.426 253 K N 0.070 120.567 120.400 0.161 0.000 2.026 253 K HA -0.135 4.184 4.320 -0.000 0.000 0.208 253 K C 1.515 178.010 176.600 -0.175 0.000 1.048 253 K CA 1.280 57.517 56.287 -0.082 0.000 0.929 253 K CB -0.142 32.210 32.500 -0.247 0.000 0.713 253 K HN 0.165 nan 8.250 nan 0.000 0.439 254 W N -0.918 120.549 121.300 0.278 0.000 2.863 254 W HA 0.073 4.733 4.660 -0.000 0.000 0.258 254 W C 1.900 178.459 176.519 0.067 0.000 1.298 254 W CA -0.557 56.888 57.345 0.165 0.000 1.451 254 W CB 0.085 29.623 29.460 0.130 0.000 1.107 254 W HN 0.198 nan 8.180 nan 0.000 0.641 255 W N -1.979 119.341 121.300 0.033 0.000 2.726 255 W HA -0.034 4.626 4.660 -0.000 0.000 0.285 255 W C 1.530 177.783 176.519 -0.442 0.000 1.110 255 W CA 0.856 58.033 57.345 -0.280 0.000 1.579 255 W CB -0.759 28.221 29.460 -0.799 0.000 1.118 255 W HN -0.124 nan 8.180 nan 0.000 0.556 256 Y N 0.215 120.737 120.300 0.370 0.000 2.500 256 Y HA 0.013 4.563 4.550 -0.000 0.000 0.284 256 Y C 1.968 177.937 175.900 0.114 0.000 1.118 256 Y CA 0.334 58.555 58.100 0.202 0.000 1.241 256 Y CB -1.083 37.480 38.460 0.171 0.000 1.171 256 Y HN -0.224 nan 8.280 nan 0.000 0.540 257 D N 0.685 121.207 120.400 0.203 0.000 2.263 257 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 257 D C 0.927 177.252 176.300 0.041 0.000 0.971 257 D CA 1.324 55.379 54.000 0.091 0.000 0.867 257 D CB -0.130 40.684 40.800 0.023 0.000 0.929 257 D HN 0.350 nan 8.370 nan 0.000 0.492 258 K N 0.115 120.539 120.400 0.040 0.000 2.455 258 K HA 0.250 4.570 4.320 -0.000 0.000 0.206 258 K C 0.799 177.419 176.600 0.032 0.000 1.027 258 K CA -0.299 55.999 56.287 0.018 0.000 1.113 258 K CB 1.368 33.870 32.500 0.003 0.000 0.850 258 K HN -0.064 nan 8.250 nan 0.000 0.503 259 G N 1.200 110.036 108.800 0.060 0.000 2.484 259 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.235 259 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.235 259 G C 0.039 174.952 174.900 0.022 0.000 1.282 259 G CA -0.142 44.985 45.100 0.045 0.000 0.857 259 G HN 0.291 nan 8.290 nan 0.000 0.571 260 E N 0.023 120.218 120.200 -0.009 0.000 2.526 260 E HA 0.142 4.492 4.350 -0.000 0.000 0.208 260 E C 0.213 176.813 176.600 0.000 0.000 0.997 260 E CA -0.323 56.072 56.400 -0.008 0.000 0.961 260 E CB 0.501 30.185 29.700 -0.028 0.000 1.030 260 E HN 0.425 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.607 118.600 0.012 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.340 56.329 0.018 0.000 1.963 261 c CB 0.000 42.520 42.510 0.017 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568