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 3l3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.709 174.900 -0.318 0.000 0.946 1 G CA 0.000 44.998 45.100 -0.171 0.000 0.502 2 S N -0.131 115.364 115.700 -0.341 0.000 2.617 2 S HA 0.750 5.230 4.470 0.018 0.000 0.269 2 S C -0.552 173.713 174.600 -0.560 0.000 1.292 2 S CA -0.477 57.543 58.200 -0.300 0.000 1.010 2 S CB 0.699 63.813 63.200 -0.144 0.000 0.944 2 S HN 0.542 nan 8.310 nan 0.000 0.536 3 H N -0.013 119.055 119.070 -0.003 0.000 2.980 3 H HA 0.599 5.166 4.556 0.019 0.000 0.367 3 H C -0.766 174.575 175.328 0.021 0.000 1.206 3 H CA -0.652 55.399 56.048 0.005 0.000 1.126 3 H CB 1.903 31.661 29.762 -0.007 0.000 1.838 3 H HN 0.700 nan 8.280 nan 0.000 0.552 4 S N 1.108 116.912 115.700 0.174 0.000 2.564 4 S HA 0.628 5.109 4.470 0.018 0.000 0.274 4 S C -0.706 173.970 174.600 0.127 0.000 1.124 4 S CA -0.959 57.313 58.200 0.121 0.000 0.869 4 S CB 2.743 65.989 63.200 0.077 0.000 1.105 4 S HN 0.598 nan 8.310 nan 0.000 0.472 5 M N 2.495 122.155 119.600 0.100 0.000 2.259 5 M HA 0.608 5.099 4.480 0.018 0.000 0.304 5 M C -1.540 174.751 176.300 -0.015 0.000 1.019 5 M CA -0.394 54.965 55.300 0.097 0.000 0.922 5 M CB 1.464 34.140 32.600 0.127 0.000 1.600 5 M HN 0.761 nan 8.290 nan 0.000 0.433 6 R N 3.643 124.080 120.500 -0.105 0.000 2.686 6 R HA 0.470 4.821 4.340 0.018 0.000 0.283 6 R C -2.039 173.886 176.300 -0.626 0.000 0.978 6 R CA -0.576 55.285 56.100 -0.399 0.000 0.897 6 R CB 1.950 31.945 30.300 -0.508 0.000 1.192 6 R HN 0.691 nan 8.270 nan 0.000 0.457 7 Y N 1.286 121.198 120.300 -0.647 0.000 2.377 7 Y HA 0.484 5.044 4.550 0.017 0.000 0.339 7 Y C -0.221 175.337 175.900 -0.569 0.000 1.011 7 Y CA -0.600 57.228 58.100 -0.454 0.000 1.093 7 Y CB 1.548 39.755 38.460 -0.421 0.000 1.201 7 Y HN 0.374 nan 8.280 nan 0.000 0.455 8 F N 2.948 123.069 119.950 0.285 0.000 2.460 8 F HA 0.405 4.943 4.527 0.017 0.000 0.341 8 F C -1.032 174.973 175.800 0.340 0.000 1.130 8 F CA -1.121 57.020 58.000 0.234 0.000 0.962 8 F CB 0.777 39.880 39.000 0.171 0.000 1.171 8 F HN 0.312 nan 8.300 nan 0.000 0.436 9 Y N 1.253 121.649 120.300 0.160 0.000 2.323 9 Y HA 0.524 5.085 4.550 0.018 0.000 0.331 9 Y C 0.329 176.189 175.900 -0.067 0.000 1.092 9 Y CA -1.700 56.341 58.100 -0.099 0.000 1.150 9 Y CB 1.774 40.145 38.460 -0.147 0.000 1.200 9 Y HN 0.383 nan 8.280 nan 0.000 0.472 10 T N 2.600 117.107 114.554 -0.078 0.000 2.906 10 T HA 0.659 5.020 4.350 0.018 0.000 0.302 10 T C -0.612 174.076 174.700 -0.019 0.000 1.002 10 T CA -0.682 61.418 62.100 -0.000 0.000 0.988 10 T CB 0.745 69.617 68.868 0.007 0.000 0.972 10 T HN 0.673 nan 8.240 nan 0.000 0.447 11 A N 4.604 127.515 122.820 0.151 0.000 2.258 11 A HA 0.801 5.132 4.320 0.018 0.000 0.316 11 A C -0.221 177.486 177.584 0.205 0.000 1.279 11 A CA -0.701 51.497 52.037 0.268 0.000 0.876 11 A CB 0.625 19.899 19.000 0.456 0.000 1.170 11 A HN 0.810 nan 8.150 nan 0.000 0.520 12 M N 4.075 123.769 119.600 0.157 0.000 2.134 12 M HA 0.367 4.858 4.480 0.018 0.000 0.310 12 M C 0.005 176.371 176.300 0.110 0.000 0.966 12 M CA -0.345 55.022 55.300 0.112 0.000 0.922 12 M CB 1.540 34.177 32.600 0.062 0.000 1.537 12 M HN 0.811 nan 8.290 nan 0.000 0.424 13 S N 5.571 121.343 115.700 0.119 0.000 2.592 13 S HA 0.603 5.083 4.470 0.018 0.000 0.271 13 S C -0.207 174.430 174.600 0.061 0.000 1.326 13 S CA -0.593 57.671 58.200 0.107 0.000 1.024 13 S CB 0.806 64.097 63.200 0.151 0.000 0.921 13 S HN 0.885 nan 8.310 nan 0.000 0.527 14 R N -0.308 120.222 120.500 0.051 0.000 2.837 14 R HA 0.350 4.700 4.340 0.018 0.000 0.245 14 R C -3.440 172.876 176.300 0.027 0.000 1.712 14 R CA -1.514 54.602 56.100 0.027 0.000 1.539 14 R CB -0.189 30.123 30.300 0.021 0.000 1.490 14 R HN 0.347 nan 8.270 nan 0.000 0.667 15 P HA 0.030 nan 4.420 nan 0.000 0.262 15 P C 0.977 178.289 177.300 0.019 0.000 1.182 15 P CA 1.659 64.777 63.100 0.031 0.000 0.761 15 P CB 0.931 32.652 31.700 0.035 0.000 0.795 16 G N 3.227 112.038 108.800 0.019 0.000 2.225 16 G HA2 -0.302 3.669 3.960 0.018 0.000 0.254 16 G HA3 -0.302 3.669 3.960 0.018 0.000 0.254 16 G C 0.645 175.551 174.900 0.011 0.000 0.988 16 G CA -0.226 44.882 45.100 0.013 0.000 0.625 16 G HN 0.579 nan 8.290 nan 0.000 0.527 17 R N 0.307 120.815 120.500 0.013 0.000 2.700 17 R HA 0.498 4.849 4.340 0.018 0.000 0.399 17 R C 1.065 177.373 176.300 0.015 0.000 1.115 17 R CA 0.348 56.454 56.100 0.011 0.000 1.058 17 R CB 0.602 30.906 30.300 0.007 0.000 1.389 17 R HN 1.483 nan 8.270 nan 0.000 0.582 18 G N 1.223 110.033 108.800 0.018 0.000 2.698 18 G HA2 -0.219 3.752 3.960 0.018 0.000 0.225 18 G HA3 -0.219 3.752 3.960 0.018 0.000 0.225 18 G C -0.649 174.270 174.900 0.031 0.000 1.345 18 G CA -0.894 44.218 45.100 0.021 0.000 0.871 18 G HN 0.156 nan 8.290 nan 0.000 0.540 19 E N 0.920 121.141 120.200 0.034 0.000 2.404 19 E HA 0.336 4.697 4.350 0.018 0.000 0.261 19 E C -1.896 174.740 176.600 0.061 0.000 1.074 19 E CA -1.110 55.318 56.400 0.046 0.000 0.917 19 E CB 0.147 29.873 29.700 0.044 0.000 0.965 19 E HN 0.266 nan 8.360 nan 0.000 0.433 20 P HA 0.005 nan 4.420 nan 0.000 0.266 20 P C -0.163 177.213 177.300 0.127 0.000 1.195 20 P CA 0.342 63.506 63.100 0.106 0.000 0.768 20 P CB 0.425 32.204 31.700 0.132 0.000 0.838 21 R N 3.149 123.720 120.500 0.118 0.000 2.340 21 R HA 0.383 4.734 4.340 0.018 0.000 0.300 21 R C -1.143 175.273 176.300 0.194 0.000 1.069 21 R CA -0.382 55.790 56.100 0.120 0.000 0.984 21 R CB 0.044 30.378 30.300 0.056 0.000 1.003 21 R HN 0.365 nan 8.270 nan 0.000 0.459 22 F N 6.393 126.376 119.950 0.055 0.000 2.460 22 F HA 0.492 5.029 4.527 0.017 0.000 0.341 22 F C -1.176 174.677 175.800 0.089 0.000 1.130 22 F CA -0.752 57.285 58.000 0.062 0.000 0.962 22 F CB 0.866 39.913 39.000 0.078 0.000 1.171 22 F HN 0.352 nan 8.300 nan 0.000 0.436 23 I N 5.076 125.314 120.570 -0.553 0.000 2.509 23 I HA 0.423 4.604 4.170 0.018 0.000 0.293 23 I C -0.663 175.134 176.117 -0.532 0.000 1.020 23 I CA -0.508 60.571 61.300 -0.369 0.000 1.088 23 I CB 2.420 40.322 38.000 -0.162 0.000 1.267 23 I HN 0.491 nan 8.210 nan 0.000 0.430 24 T N 5.444 119.862 114.554 -0.227 0.000 2.848 24 T HA 0.588 4.949 4.350 0.018 0.000 0.285 24 T C -0.582 174.187 174.700 0.114 0.000 0.995 24 T CA -0.577 61.484 62.100 -0.065 0.000 0.970 24 T CB 1.761 70.578 68.868 -0.085 0.000 0.976 24 T HN 0.391 nan 8.240 nan 0.000 0.441 25 V N 0.465 120.511 119.914 0.221 0.000 2.735 25 V HA 1.047 5.178 4.120 0.018 0.000 0.310 25 V C 0.088 176.312 176.094 0.216 0.000 1.061 25 V CA -0.905 61.494 62.300 0.164 0.000 0.913 25 V CB 1.749 33.671 31.823 0.166 0.000 1.005 25 V HN 0.969 nan 8.190 nan 0.000 0.428 26 G N 2.097 110.799 108.800 -0.162 0.000 2.452 26 G HA2 0.713 4.684 3.960 0.018 0.000 0.324 26 G HA3 0.713 4.684 3.960 0.018 0.000 0.324 26 G C -1.952 172.714 174.900 -0.391 0.000 1.214 26 G CA -0.669 44.143 45.100 -0.480 0.000 0.947 26 G HN 0.665 nan 8.290 nan 0.000 0.478 27 Y N 0.167 120.526 120.300 0.099 0.000 2.477 27 Y HA 0.501 5.063 4.550 0.020 0.000 0.347 27 Y C -0.173 176.005 175.900 0.464 0.000 0.981 27 Y CA -0.771 57.567 58.100 0.396 0.000 1.033 27 Y CB 2.950 41.615 38.460 0.341 0.000 1.245 27 Y HN 0.370 nan 8.280 nan 0.000 0.455 28 V N 4.366 124.650 119.914 0.616 0.000 2.357 28 V HA 0.273 4.404 4.120 0.018 0.000 0.284 28 V C -0.202 176.125 176.094 0.389 0.000 1.018 28 V CA -0.743 61.767 62.300 0.351 0.000 0.841 28 V CB 0.780 32.683 31.823 0.133 0.000 0.991 28 V HN 0.986 nan 8.190 nan 0.000 0.437 29 D N 3.475 124.057 120.400 0.303 0.000 3.927 29 D HA -0.244 4.407 4.640 0.018 0.000 0.142 29 D C 0.497 176.978 176.300 0.302 0.000 0.830 29 D CA 1.938 56.089 54.000 0.251 0.000 1.091 29 D CB -0.324 40.631 40.800 0.259 0.000 0.495 29 D HN 0.709 nan 8.370 nan 0.000 0.489 30 D N 0.760 121.373 120.400 0.355 0.000 2.525 30 D HA 0.184 4.835 4.640 0.018 0.000 0.229 30 D C -0.368 176.388 176.300 0.759 0.000 1.202 30 D CA 0.311 54.578 54.000 0.445 0.000 0.828 30 D CB 0.360 41.288 40.800 0.212 0.000 1.008 30 D HN 0.051 nan 8.370 nan 0.000 0.493 31 T N 1.280 116.275 114.554 0.736 0.000 2.786 31 T HA 0.307 4.667 4.350 0.018 0.000 0.283 31 T C -0.120 174.835 174.700 0.425 0.000 0.992 31 T CA -0.594 61.848 62.100 0.571 0.000 0.954 31 T CB 1.998 71.168 68.868 0.503 0.000 0.934 31 T HN -0.035 nan 8.240 nan 0.000 0.440 32 L N 5.144 126.421 121.223 0.089 0.000 2.360 32 L HA 0.434 4.784 4.340 0.018 0.000 0.276 32 L C 0.299 177.117 176.870 -0.087 0.000 1.121 32 L CA 0.059 54.680 54.840 -0.366 0.000 0.845 32 L CB -0.095 41.695 42.059 -0.449 0.000 1.143 32 L HN 0.761 nan 8.230 nan 0.000 0.452 33 F N 4.106 123.901 119.950 -0.259 0.000 2.778 33 F HA 0.539 5.075 4.527 0.016 0.000 0.314 33 F C -0.254 175.423 175.800 -0.205 0.000 1.073 33 F CA -0.314 57.483 58.000 -0.338 0.000 1.218 33 F CB 0.010 38.700 39.000 -0.517 0.000 1.037 33 F HN 0.227 nan 8.300 nan 0.000 0.594 34 V N 1.479 120.953 119.914 -0.732 0.000 3.049 34 V HA 0.664 4.795 4.120 0.018 0.000 0.309 34 V C -1.444 174.527 176.094 -0.205 0.000 1.148 34 V CA -0.790 61.291 62.300 -0.364 0.000 0.990 34 V CB 2.456 34.079 31.823 -0.334 0.000 1.039 34 V HN 0.422 nan 8.190 nan 0.000 0.430 35 R N 4.029 124.519 120.500 -0.018 0.000 2.626 35 R HA 0.605 4.956 4.340 0.018 0.000 0.274 35 R C -2.589 173.799 176.300 0.148 0.000 1.031 35 R CA -0.450 55.663 56.100 0.021 0.000 0.898 35 R CB 2.088 32.361 30.300 -0.044 0.000 1.222 35 R HN 0.659 nan 8.270 nan 0.000 0.455 36 F N 2.771 122.704 119.950 -0.028 0.000 2.581 36 F HA 0.452 4.989 4.527 0.016 0.000 0.311 36 F C -1.745 174.026 175.800 -0.048 0.000 1.113 36 F CA -0.517 57.474 58.000 -0.014 0.000 0.935 36 F CB 2.184 41.196 39.000 0.020 0.000 1.232 36 F HN 0.582 nan 8.300 nan 0.000 0.445 37 D N 2.381 122.283 120.400 -0.831 0.000 2.855 37 D HA 0.197 4.848 4.640 0.018 0.000 0.241 37 D C 0.235 176.085 176.300 -0.749 0.000 1.277 37 D CA -0.060 53.599 54.000 -0.568 0.000 0.918 37 D CB 2.119 42.744 40.800 -0.291 0.000 1.462 37 D HN 0.491 nan 8.370 nan 0.000 0.559 38 S N 2.158 117.608 115.700 -0.417 0.000 2.507 38 S HA -0.096 4.385 4.470 0.018 0.000 0.235 38 S C 0.841 175.368 174.600 -0.121 0.000 0.988 38 S CA 0.563 58.653 58.200 -0.183 0.000 0.944 38 S CB 0.129 63.415 63.200 0.142 0.000 0.762 38 S HN 0.373 nan 8.310 nan 0.000 0.526 39 D N 1.873 122.194 120.400 -0.131 0.000 2.339 39 D HA 0.430 5.080 4.640 0.018 0.000 0.217 39 D C 0.733 176.969 176.300 -0.107 0.000 1.050 39 D CA 0.233 54.181 54.000 -0.087 0.000 0.856 39 D CB 0.297 41.061 40.800 -0.060 0.000 0.922 39 D HN 0.576 nan 8.370 nan 0.000 0.518 40 A N -0.071 122.650 122.820 -0.164 0.000 2.386 40 A HA 0.238 4.569 4.320 0.018 0.000 0.248 40 A C 1.657 179.180 177.584 -0.102 0.000 1.082 40 A CA -0.086 51.864 52.037 -0.145 0.000 0.789 40 A CB 0.452 19.333 19.000 -0.199 0.000 1.025 40 A HN 0.076 nan 8.150 nan 0.000 0.490 41 T N 1.089 115.597 114.554 -0.077 0.000 2.652 41 T HA -0.069 4.292 4.350 0.018 0.000 0.267 41 T C 0.823 175.497 174.700 -0.044 0.000 1.039 41 T CA 2.169 64.238 62.100 -0.052 0.000 1.153 41 T CB -0.140 68.701 68.868 -0.045 0.000 0.863 41 T HN 0.553 nan 8.240 nan 0.000 0.428 42 S N 2.189 117.859 115.700 -0.050 0.000 2.406 42 S HA 0.382 4.863 4.470 0.018 0.000 0.224 42 S C -2.710 171.868 174.600 -0.036 0.000 1.426 42 S CA -1.118 57.065 58.200 -0.029 0.000 1.179 42 S CB 1.189 64.377 63.200 -0.020 0.000 1.042 42 S HN 0.188 nan 8.310 nan 0.000 0.479 43 P HA 0.196 nan 4.420 nan 0.000 0.265 43 P C -0.117 177.272 177.300 0.149 0.000 1.222 43 P CA 0.081 63.118 63.100 -0.105 0.000 0.767 43 P CB 0.242 31.890 31.700 -0.087 0.000 0.801 44 R N 1.078 121.673 120.500 0.159 0.000 2.728 44 R HA 0.462 4.813 4.340 0.018 0.000 0.274 44 R C -1.150 175.399 176.300 0.415 0.000 1.030 44 R CA -1.232 55.086 56.100 0.364 0.000 0.876 44 R CB 0.851 31.257 30.300 0.177 0.000 1.259 44 R HN -0.051 nan 8.270 nan 0.000 0.468 45 K N 1.750 122.408 120.400 0.429 0.000 2.416 45 K HA 0.118 4.449 4.320 0.018 0.000 0.283 45 K C -0.646 176.090 176.600 0.227 0.000 1.037 45 K CA 0.349 56.885 56.287 0.415 0.000 0.995 45 K CB 0.832 33.640 32.500 0.514 0.000 0.938 45 K HN 0.509 nan 8.250 nan 0.000 0.475 46 E N 3.683 123.954 120.200 0.118 0.000 2.212 46 E HA 0.309 4.669 4.350 0.018 0.000 0.268 46 E C -2.414 174.145 176.600 -0.068 0.000 0.902 46 E CA -2.204 54.131 56.400 -0.109 0.000 0.779 46 E CB 1.745 31.384 29.700 -0.101 0.000 1.172 46 E HN 0.236 nan 8.360 nan 0.000 0.409 47 P HA 0.148 nan 4.420 nan 0.000 0.275 47 P C -0.152 177.080 177.300 -0.113 0.000 1.228 47 P CA -0.221 62.841 63.100 -0.064 0.000 0.786 47 P CB 0.740 32.350 31.700 -0.149 0.000 0.927 48 R N 0.862 121.282 120.500 -0.132 0.000 2.549 48 R HA 0.541 4.892 4.340 0.018 0.000 0.361 48 R C -0.299 175.887 176.300 -0.190 0.000 0.969 48 R CA -0.120 55.890 56.100 -0.151 0.000 1.158 48 R CB 0.988 31.196 30.300 -0.153 0.000 1.456 48 R HN 0.499 nan 8.270 nan 0.000 0.540 49 A N 1.046 123.684 122.820 -0.304 0.000 2.520 49 A HA 0.562 4.893 4.320 0.018 0.000 0.298 49 A C -2.410 174.871 177.584 -0.505 0.000 1.051 49 A CA -1.151 50.601 52.037 -0.475 0.000 0.690 49 A CB 1.966 20.435 19.000 -0.885 0.000 1.281 49 A HN -0.202 nan 8.150 nan 0.000 0.402 50 P HA -0.120 nan 4.420 nan 0.000 0.218 50 P C 1.297 178.541 177.300 -0.093 0.000 1.149 50 P CA 1.463 64.481 63.100 -0.136 0.000 0.817 50 P CB -0.039 31.654 31.700 -0.012 0.000 0.785 51 W N -1.453 119.846 121.300 -0.000 0.000 2.937 51 W HA 0.166 4.836 4.660 0.017 0.000 0.245 51 W C 0.956 177.451 176.519 -0.040 0.000 1.306 51 W CA -0.116 57.217 57.345 -0.020 0.000 1.470 51 W CB -1.043 28.393 29.460 -0.041 0.000 1.132 51 W HN -0.069 nan 8.180 nan 0.000 0.675 52 I N 1.265 121.648 120.570 -0.312 0.000 3.783 52 I HA 0.020 4.201 4.170 0.018 0.000 0.310 52 I C 2.138 178.307 176.117 0.086 0.000 1.274 52 I CA 0.793 61.977 61.300 -0.194 0.000 1.294 52 I CB -0.110 37.687 38.000 -0.338 0.000 1.051 52 I HN -0.180 nan 8.210 nan 0.000 0.435 53 E N 0.011 120.255 120.200 0.074 0.000 2.204 53 E HA -0.243 4.118 4.350 0.018 0.000 0.194 53 E C 1.885 178.587 176.600 0.169 0.000 0.989 53 E CA 0.893 57.380 56.400 0.145 0.000 0.824 53 E CB -0.016 29.698 29.700 0.023 0.000 0.756 53 E HN 0.603 nan 8.360 nan 0.000 0.477 54 Q N 0.801 120.666 119.800 0.108 0.000 2.096 54 Q HA -0.124 4.227 4.340 0.018 0.000 0.204 54 Q C 0.322 176.369 176.000 0.079 0.000 0.982 54 Q CA 0.663 56.519 55.803 0.088 0.000 0.850 54 Q CB -0.090 28.695 28.738 0.078 0.000 0.901 54 Q HN 0.213 nan 8.270 nan 0.000 0.422 55 E N 1.194 121.391 120.200 -0.005 0.000 2.568 55 E HA -0.003 4.358 4.350 0.018 0.000 0.262 55 E C 0.326 176.965 176.600 0.064 0.000 0.961 55 E CA 0.468 56.757 56.400 -0.185 0.000 0.945 55 E CB 0.184 29.307 29.700 -0.963 0.000 0.924 55 E HN 0.256 nan 8.360 nan 0.000 0.467 56 G N 3.557 112.402 108.800 0.075 0.000 2.716 56 G HA2 0.071 4.041 3.960 0.018 0.000 0.251 56 G HA3 0.071 4.041 3.960 0.018 0.000 0.251 56 G C -1.248 173.838 174.900 0.310 0.000 1.224 56 G CA -0.760 44.447 45.100 0.178 0.000 0.891 56 G HN 0.349 nan 8.290 nan 0.000 0.561 57 P HA -0.088 nan 4.420 nan 0.000 0.219 57 P C 1.251 178.717 177.300 0.278 0.000 1.150 57 P CA 1.184 64.474 63.100 0.316 0.000 0.814 57 P CB 0.274 32.089 31.700 0.190 0.000 0.787 58 E N -0.788 119.531 120.200 0.198 0.000 2.106 58 E HA -0.210 4.151 4.350 0.018 0.000 0.192 58 E C 2.122 178.806 176.600 0.139 0.000 0.984 58 E CA 0.617 57.104 56.400 0.145 0.000 0.806 58 E CB -0.522 29.243 29.700 0.107 0.000 0.750 58 E HN 0.173 nan 8.360 nan 0.000 0.458 59 Y N -0.483 119.813 120.300 -0.007 0.000 2.128 59 Y HA -0.269 4.291 4.550 0.016 0.000 0.284 59 Y C 1.629 177.431 175.900 -0.163 0.000 1.154 59 Y CA 2.139 60.156 58.100 -0.139 0.000 1.149 59 Y CB -0.413 37.872 38.460 -0.292 0.000 0.976 59 Y HN 0.127 nan 8.280 nan 0.000 0.505 60 W N 0.768 122.264 121.300 0.328 0.000 2.402 60 W HA -0.131 4.535 4.660 0.011 0.000 0.286 60 W C 2.111 178.675 176.519 0.074 0.000 1.221 60 W CA 0.830 58.302 57.345 0.212 0.000 1.257 60 W CB -0.206 29.379 29.460 0.209 0.000 1.120 60 W HN 0.082 nan 8.180 nan 0.000 0.551 61 D N -0.168 120.385 120.400 0.256 0.000 2.097 61 D HA -0.161 4.489 4.640 0.018 0.000 0.197 61 D C 2.044 178.375 176.300 0.052 0.000 0.984 61 D CA 1.232 55.317 54.000 0.141 0.000 0.826 61 D CB -0.561 40.307 40.800 0.113 0.000 0.973 61 D HN 0.121 nan 8.370 nan 0.000 0.460 62 R N 0.876 121.372 120.500 -0.007 0.000 2.083 62 R HA -0.140 4.211 4.340 0.018 0.000 0.237 62 R C 1.867 178.096 176.300 -0.117 0.000 1.137 62 R CA 1.217 57.273 56.100 -0.073 0.000 0.951 62 R CB 0.087 30.323 30.300 -0.108 0.000 0.851 62 R HN 0.042 nan 8.270 nan 0.000 0.434 63 E N -0.190 119.905 120.200 -0.175 0.000 2.110 63 E HA -0.133 4.228 4.350 0.018 0.000 0.193 63 E C 1.958 178.505 176.600 -0.088 0.000 0.988 63 E CA 1.724 58.017 56.400 -0.177 0.000 0.804 63 E CB -0.251 29.299 29.700 -0.251 0.000 0.745 63 E HN 0.413 nan 8.360 nan 0.000 0.458 64 T N 1.208 115.768 114.554 0.010 0.000 2.737 64 T HA -0.172 4.188 4.350 0.018 0.000 0.265 64 T C 1.887 176.528 174.700 -0.097 0.000 1.038 64 T CA 1.492 63.597 62.100 0.008 0.000 1.144 64 T CB -0.172 68.779 68.868 0.137 0.000 0.866 64 T HN 0.030 nan 8.240 nan 0.000 0.434 65 Q N 0.950 120.715 119.800 -0.058 0.000 2.135 65 Q HA -0.027 4.324 4.340 0.018 0.000 0.204 65 Q C 2.022 177.944 176.000 -0.130 0.000 0.981 65 Q CA 1.494 57.253 55.803 -0.073 0.000 0.856 65 Q CB -0.738 27.974 28.738 -0.043 0.000 0.902 65 Q HN 0.594 nan 8.270 nan 0.000 0.425 66 I N -0.552 119.928 120.570 -0.150 0.000 2.226 66 I HA -0.284 3.896 4.170 0.018 0.000 0.245 66 I C 2.203 178.168 176.117 -0.253 0.000 1.100 66 I CA 1.308 62.507 61.300 -0.167 0.000 1.374 66 I CB -0.270 37.641 38.000 -0.148 0.000 1.057 66 I HN 0.108 nan 8.210 nan 0.000 0.413 67 S N 0.198 115.663 115.700 -0.392 0.000 2.371 67 S HA -0.128 4.352 4.470 0.018 0.000 0.224 67 S C 1.962 176.158 174.600 -0.673 0.000 1.029 67 S CA 1.091 58.872 58.200 -0.700 0.000 0.978 67 S CB -0.058 62.273 63.200 -1.448 0.000 0.833 67 S HN 0.326 nan 8.310 nan 0.000 0.466 68 K N 0.493 120.636 120.400 -0.429 0.000 2.057 68 K HA -0.051 4.280 4.320 0.018 0.000 0.207 68 K C 2.201 178.700 176.600 -0.169 0.000 1.049 68 K CA 1.588 57.783 56.287 -0.155 0.000 0.931 68 K CB -0.346 32.134 32.500 -0.033 0.000 0.714 68 K HN 0.268 nan 8.250 nan 0.000 0.440 69 T N 1.224 115.667 114.554 -0.186 0.000 2.777 69 T HA -0.065 4.295 4.350 0.018 0.000 0.266 69 T C 1.511 176.081 174.700 -0.218 0.000 1.040 69 T CA 1.109 63.114 62.100 -0.158 0.000 1.141 69 T CB -0.206 68.590 68.868 -0.120 0.000 0.868 69 T HN 0.168 nan 8.240 nan 0.000 0.444 70 N N 0.977 119.481 118.700 -0.327 0.000 2.166 70 N HA -0.064 4.687 4.740 0.018 0.000 0.186 70 N C 2.041 177.057 175.510 -0.823 0.000 1.019 70 N CA 1.195 53.978 53.050 -0.445 0.000 0.856 70 N CB -0.795 37.365 38.487 -0.546 0.000 0.993 70 N HN 0.350 nan 8.380 nan 0.000 0.426 71 T N 1.558 115.550 114.554 -0.938 0.000 2.699 71 T HA -0.139 4.222 4.350 0.018 0.000 0.268 71 T C 1.751 176.309 174.700 -0.236 0.000 1.036 71 T CA 1.144 62.881 62.100 -0.604 0.000 1.147 71 T CB -0.101 68.707 68.868 -0.101 0.000 0.862 71 T HN 0.260 nan 8.240 nan 0.000 0.446 72 Q N 0.529 120.225 119.800 -0.172 0.000 2.083 72 Q HA -0.020 4.331 4.340 0.018 0.000 0.198 72 Q C 2.681 178.629 176.000 -0.086 0.000 0.969 72 Q CA 1.328 57.077 55.803 -0.089 0.000 0.838 72 Q CB -0.994 27.700 28.738 -0.074 0.000 0.900 72 Q HN 0.497 nan 8.270 nan 0.000 0.436 73 T N 0.511 114.996 114.554 -0.116 0.000 2.746 73 T HA -0.130 4.231 4.350 0.018 0.000 0.267 73 T C 1.552 176.153 174.700 -0.165 0.000 1.039 73 T CA 1.168 63.187 62.100 -0.136 0.000 1.142 73 T CB -0.341 68.437 68.868 -0.151 0.000 0.866 73 T HN 0.258 nan 8.240 nan 0.000 0.444 74 Y N 1.141 121.361 120.300 -0.133 0.000 2.516 74 Y HA 0.111 4.671 4.550 0.018 0.000 0.291 74 Y C 2.529 178.439 175.900 0.017 0.000 1.131 74 Y CA 0.362 58.455 58.100 -0.012 0.000 1.281 74 Y CB -0.147 38.361 38.460 0.080 0.000 1.013 74 Y HN 0.064 nan 8.280 nan 0.000 0.554 75 R N -0.250 120.304 120.500 0.091 0.000 2.073 75 R HA -0.160 4.191 4.340 0.018 0.000 0.229 75 R C 2.063 178.366 176.300 0.006 0.000 1.120 75 R CA 1.468 57.606 56.100 0.063 0.000 0.967 75 R CB -0.165 30.160 30.300 0.041 0.000 0.862 75 R HN 0.217 nan 8.270 nan 0.000 0.436 76 E N 1.014 121.189 120.200 -0.040 0.000 2.077 76 E HA -0.188 4.173 4.350 0.018 0.000 0.193 76 E C 1.485 178.011 176.600 -0.122 0.000 0.989 76 E CA 1.531 57.884 56.400 -0.078 0.000 0.800 76 E CB -0.056 29.590 29.700 -0.090 0.000 0.746 76 E HN 0.184 nan 8.360 nan 0.000 0.452 77 N N 0.141 118.755 118.700 -0.144 0.000 2.104 77 N HA -0.154 4.597 4.740 0.018 0.000 0.190 77 N C 1.855 177.261 175.510 -0.174 0.000 1.024 77 N CA 1.230 54.160 53.050 -0.199 0.000 0.853 77 N CB -0.366 37.979 38.487 -0.236 0.000 1.008 77 N HN 0.241 nan 8.380 nan 0.000 0.424 78 L N 0.758 121.957 121.223 -0.040 0.000 2.083 78 L HA -0.098 4.253 4.340 0.018 0.000 0.209 78 L C 2.477 179.317 176.870 -0.050 0.000 1.083 78 L CA 1.067 55.921 54.840 0.022 0.000 0.752 78 L CB -0.192 41.946 42.059 0.132 0.000 0.899 78 L HN 0.136 nan 8.230 nan 0.000 0.433 79 R N -0.848 119.612 120.500 -0.066 0.000 2.073 79 R HA -0.130 4.221 4.340 0.018 0.000 0.234 79 R C 2.275 178.468 176.300 -0.178 0.000 1.134 79 R CA 1.893 57.942 56.100 -0.085 0.000 0.952 79 R CB -0.734 29.527 30.300 -0.064 0.000 0.850 79 R HN 0.316 nan 8.270 nan 0.000 0.433 80 T N 1.016 115.404 114.554 -0.277 0.000 2.720 80 T HA -0.154 4.207 4.350 0.018 0.000 0.268 80 T C 1.914 176.171 174.700 -0.739 0.000 1.037 80 T CA 1.494 63.292 62.100 -0.503 0.000 1.144 80 T CB -0.237 68.296 68.868 -0.560 0.000 0.864 80 T HN 0.390 nan 8.240 nan 0.000 0.444 81 A N 0.933 123.393 122.820 -0.599 0.000 2.019 81 A HA 0.045 4.376 4.320 0.018 0.000 0.219 81 A C 2.266 179.688 177.584 -0.270 0.000 1.164 81 A CA 1.023 52.709 52.037 -0.585 0.000 0.644 81 A CB -0.752 17.716 19.000 -0.887 0.000 0.805 81 A HN 0.486 nan 8.150 nan 0.000 0.449 82 L N -1.079 120.030 121.223 -0.189 0.000 2.056 82 L HA -0.185 4.166 4.340 0.018 0.000 0.207 82 L C 2.874 179.740 176.870 -0.007 0.000 1.078 82 L CA 1.409 56.212 54.840 -0.062 0.000 0.749 82 L CB -0.446 41.589 42.059 -0.041 0.000 0.901 82 L HN 0.364 nan 8.230 nan 0.000 0.433 83 R N -1.214 119.257 120.500 -0.049 0.000 2.075 83 R HA -0.150 4.200 4.340 0.018 0.000 0.232 83 R C 2.311 178.678 176.300 0.111 0.000 1.126 83 R CA 1.169 57.284 56.100 0.025 0.000 0.963 83 R CB -0.422 29.889 30.300 0.018 0.000 0.858 83 R HN 0.242 nan 8.270 nan 0.000 0.435 84 Y N -0.515 119.684 120.300 -0.170 0.000 2.274 84 Y HA -0.181 4.380 4.550 0.018 0.000 0.290 84 Y C 1.299 176.948 175.900 -0.419 0.000 1.145 84 Y CA 0.683 58.587 58.100 -0.326 0.000 1.203 84 Y CB -0.372 37.816 38.460 -0.453 0.000 0.984 84 Y HN 0.089 nan 8.280 nan 0.000 0.533 85 Y N -0.342 120.019 120.300 0.101 0.000 2.584 85 Y HA 0.200 4.760 4.550 0.018 0.000 0.254 85 Y C 0.348 176.283 175.900 0.060 0.000 1.177 85 Y CA -0.743 57.404 58.100 0.078 0.000 1.216 85 Y CB -0.338 38.185 38.460 0.104 0.000 1.172 85 Y HN 0.055 nan 8.280 nan 0.000 0.529 86 N N 1.185 119.971 118.700 0.143 0.000 2.740 86 N HA -0.226 4.524 4.740 0.018 0.000 0.248 86 N C -0.637 174.938 175.510 0.108 0.000 1.062 86 N CA 0.774 53.884 53.050 0.100 0.000 0.704 86 N CB -1.303 37.232 38.487 0.080 0.000 0.968 86 N HN 0.549 nan 8.380 nan 0.000 0.547 87 Q N 0.094 119.963 119.800 0.114 0.000 2.214 87 Q HA 0.505 4.855 4.340 0.018 0.000 0.251 87 Q C 0.615 176.671 176.000 0.094 0.000 0.936 87 Q CA -0.639 55.232 55.803 0.114 0.000 0.894 87 Q CB 1.241 30.043 28.738 0.107 0.000 1.252 87 Q HN 0.384 nan 8.270 nan 0.000 0.448 88 S N 0.134 115.901 115.700 0.111 0.000 2.645 88 S HA 0.129 4.610 4.470 0.018 0.000 0.266 88 S C 0.290 174.957 174.600 0.111 0.000 1.258 88 S CA -0.615 57.641 58.200 0.093 0.000 0.990 88 S CB 0.750 63.998 63.200 0.080 0.000 0.967 88 S HN 0.654 nan 8.310 nan 0.000 0.556 89 E N 0.067 120.317 120.200 0.084 0.000 2.445 89 E HA 0.213 4.574 4.350 0.018 0.000 0.189 89 E C 1.314 177.964 176.600 0.084 0.000 1.069 89 E CA 0.209 56.660 56.400 0.085 0.000 0.871 89 E CB -0.051 29.683 29.700 0.057 0.000 0.991 89 E HN 0.728 nan 8.360 nan 0.000 0.481 90 A N 0.864 123.734 122.820 0.083 0.000 2.115 90 A HA 0.235 4.566 4.320 0.018 0.000 0.211 90 A C 1.324 178.934 177.584 0.043 0.000 1.169 90 A CA 0.409 52.480 52.037 0.056 0.000 0.787 90 A CB 0.269 19.295 19.000 0.043 0.000 0.858 90 A HN 0.233 nan 8.150 nan 0.000 0.474 91 G N -0.592 108.249 108.800 0.068 0.000 2.451 91 G HA2 0.431 4.402 3.960 0.018 0.000 0.303 91 G HA3 0.431 4.402 3.960 0.018 0.000 0.303 91 G C -0.225 174.601 174.900 -0.123 0.000 1.166 91 G CA 0.150 45.222 45.100 -0.046 0.000 0.884 91 G HN 0.199 nan 8.290 nan 0.000 0.514 92 S N -0.069 115.468 115.700 -0.273 0.000 2.525 92 S HA 0.529 5.010 4.470 0.018 0.000 0.278 92 S C -0.530 173.771 174.600 -0.497 0.000 1.234 92 S CA -0.707 57.357 58.200 -0.227 0.000 1.058 92 S CB 0.181 63.301 63.200 -0.132 0.000 0.983 92 S HN 0.567 nan 8.310 nan 0.000 0.495 93 H N 3.016 122.077 119.070 -0.015 0.000 2.928 93 H HA 0.513 5.080 4.556 0.018 0.000 0.371 93 H C -0.889 174.412 175.328 -0.044 0.000 1.186 93 H CA -0.641 55.354 56.048 -0.088 0.000 1.134 93 H CB 1.539 31.279 29.762 -0.036 0.000 1.824 93 H HN 0.512 nan 8.280 nan 0.000 0.554 94 I N 2.969 123.536 120.570 -0.005 0.000 2.447 94 I HA 0.274 4.454 4.170 0.018 0.000 0.287 94 I C -0.239 175.949 176.117 0.118 0.000 1.023 94 I CA -0.412 60.922 61.300 0.056 0.000 1.083 94 I CB 1.902 39.910 38.000 0.014 0.000 1.245 94 I HN 0.231 nan 8.210 nan 0.000 0.434 95 I N 6.079 126.802 120.570 0.256 0.000 2.359 95 I HA 0.334 4.514 4.170 0.018 0.000 0.294 95 I C -0.272 176.021 176.117 0.293 0.000 0.987 95 I CA -0.340 61.156 61.300 0.327 0.000 1.225 95 I CB 1.374 39.614 38.000 0.401 0.000 1.366 95 I HN 0.530 nan 8.210 nan 0.000 0.466 96 Q N 5.822 125.788 119.800 0.278 0.000 2.365 96 Q HA 0.578 4.928 4.340 0.018 0.000 0.269 96 Q C -0.826 175.362 176.000 0.314 0.000 1.061 96 Q CA -0.871 55.092 55.803 0.266 0.000 0.816 96 Q CB 3.194 32.059 28.738 0.213 0.000 1.325 96 Q HN 0.472 nan 8.270 nan 0.000 0.446 97 R N 2.438 123.121 120.500 0.305 0.000 2.686 97 R HA 0.643 4.994 4.340 0.018 0.000 0.286 97 R C -1.643 174.772 176.300 0.192 0.000 0.969 97 R CA -0.626 55.623 56.100 0.249 0.000 0.898 97 R CB 1.570 31.965 30.300 0.159 0.000 1.183 97 R HN 0.736 nan 8.270 nan 0.000 0.456 98 M N 5.317 125.029 119.600 0.187 0.000 2.124 98 M HA 0.322 4.813 4.480 0.018 0.000 0.280 98 M C -2.081 174.293 176.300 0.124 0.000 0.954 98 M CA -0.696 54.648 55.300 0.075 0.000 0.958 98 M CB 1.312 34.021 32.600 0.182 0.000 1.611 98 M HN 0.679 nan 8.290 nan 0.000 0.449 99 Y N 2.821 123.044 120.300 -0.128 0.000 2.571 99 Y HA 0.993 5.553 4.550 0.017 0.000 0.341 99 Y C -0.609 175.344 175.900 0.089 0.000 1.076 99 Y CA -0.191 57.929 58.100 0.034 0.000 1.029 99 Y CB 1.486 39.975 38.460 0.048 0.000 1.308 99 Y HN 0.840 nan 8.280 nan 0.000 0.461 100 G N -0.087 108.867 108.800 0.258 0.000 2.345 100 G HA2 0.434 4.405 3.960 0.018 0.000 0.285 100 G HA3 0.434 4.405 3.960 0.018 0.000 0.285 100 G C -1.664 173.430 174.900 0.324 0.000 1.297 100 G CA -0.453 44.768 45.100 0.202 0.000 0.875 100 G HN 1.619 nan 8.290 nan 0.000 0.506 101 c N -0.831 117.900 118.600 0.220 0.000 2.797 101 c HA 0.876 5.456 4.570 0.018 0.000 0.306 101 c C -1.232 172.962 174.090 0.173 0.000 1.207 101 c CA -1.245 55.199 56.329 0.191 0.000 1.507 101 c CB 1.535 44.082 42.510 0.061 0.000 2.028 101 c HN 0.698 nan 8.230 nan 0.000 0.475 102 D N 1.375 121.883 120.400 0.180 0.000 2.192 102 D HA 0.625 5.276 4.640 0.018 0.000 0.246 102 D C -0.068 176.274 176.300 0.070 0.000 1.042 102 D CA -0.101 53.980 54.000 0.136 0.000 0.847 102 D CB 2.025 42.928 40.800 0.172 0.000 1.186 102 D HN 0.867 nan 8.370 nan 0.000 0.461 103 V N -0.973 118.980 119.914 0.065 0.000 2.769 103 V HA 0.945 5.076 4.120 0.018 0.000 0.312 103 V C 0.650 176.767 176.094 0.038 0.000 1.061 103 V CA -0.888 61.437 62.300 0.041 0.000 0.931 103 V CB 1.527 33.371 31.823 0.035 0.000 1.010 103 V HN 0.471 nan 8.190 nan 0.000 0.433 104 G N 2.190 111.001 108.800 0.017 0.000 2.621 104 G HA2 0.500 4.471 3.960 0.018 0.000 0.271 104 G HA3 0.500 4.471 3.960 0.018 0.000 0.271 104 G C -1.626 173.288 174.900 0.022 0.000 1.236 104 G CA -1.099 44.005 45.100 0.005 0.000 0.958 104 G HN 0.654 nan 8.290 nan 0.000 0.512 105 P HA -0.091 nan 4.420 nan 0.000 0.218 105 P C 1.086 178.402 177.300 0.025 0.000 1.146 105 P CA 1.548 64.662 63.100 0.022 0.000 0.813 105 P CB 0.130 31.829 31.700 -0.000 0.000 0.778 106 D N -2.164 118.242 120.400 0.010 0.000 2.355 106 D HA 0.069 4.720 4.640 0.018 0.000 0.218 106 D C 1.423 177.722 176.300 -0.002 0.000 1.004 106 D CA 0.803 54.804 54.000 0.001 0.000 0.880 106 D CB -1.047 39.749 40.800 -0.006 0.000 0.911 106 D HN 0.208 nan 8.370 nan 0.000 0.528 107 G N -0.673 108.130 108.800 0.006 0.000 2.143 107 G HA2 -0.299 3.671 3.960 0.018 0.000 0.249 107 G HA3 -0.299 3.671 3.960 0.018 0.000 0.249 107 G C 0.273 175.162 174.900 -0.018 0.000 0.981 107 G CA 0.071 45.168 45.100 -0.006 0.000 0.665 107 G HN 0.443 nan 8.290 nan 0.000 0.528 108 R N -1.114 119.377 120.500 -0.014 0.000 2.500 108 R HA 0.665 5.016 4.340 0.018 0.000 0.277 108 R C 0.534 176.822 176.300 -0.020 0.000 1.026 108 R CA -0.346 55.741 56.100 -0.021 0.000 1.058 108 R CB 1.327 31.615 30.300 -0.021 0.000 1.078 108 R HN 0.841 nan 8.270 nan 0.000 0.509 109 L N 2.439 123.644 121.223 -0.029 0.000 2.534 109 L HA 0.107 4.458 4.340 0.018 0.000 0.271 109 L C 0.865 177.718 176.870 -0.027 0.000 1.178 109 L CA 0.748 55.570 54.840 -0.030 0.000 0.907 109 L CB -0.018 42.014 42.059 -0.045 0.000 1.164 109 L HN 0.708 nan 8.230 nan 0.000 0.482 110 L N 4.783 125.996 121.223 -0.016 0.000 2.130 110 L HA 0.206 4.557 4.340 0.018 0.000 0.200 110 L C 0.838 177.679 176.870 -0.049 0.000 1.075 110 L CA 0.652 55.480 54.840 -0.020 0.000 0.768 110 L CB -0.121 41.940 42.059 0.003 0.000 0.933 110 L HN 0.827 nan 8.230 nan 0.000 0.451 111 R N -1.359 119.103 120.500 -0.063 0.000 2.712 111 R HA 0.564 4.915 4.340 0.018 0.000 0.272 111 R C -1.080 175.093 176.300 -0.213 0.000 1.032 111 R CA -0.609 55.389 56.100 -0.169 0.000 0.874 111 R CB 0.901 31.047 30.300 -0.256 0.000 1.256 111 R HN -0.080 nan 8.270 nan 0.000 0.468 112 G N 0.524 109.142 108.800 -0.304 0.000 2.473 112 G HA2 0.687 4.658 3.960 0.018 0.000 0.321 112 G HA3 0.687 4.658 3.960 0.018 0.000 0.321 112 G C -1.764 172.915 174.900 -0.368 0.000 1.200 112 G CA -0.726 44.261 45.100 -0.188 0.000 0.963 112 G HN 0.364 nan 8.290 nan 0.000 0.483 113 Y N -0.363 119.996 120.300 0.098 0.000 2.512 113 Y HA 0.602 5.163 4.550 0.018 0.000 0.348 113 Y C -0.713 175.300 175.900 0.189 0.000 0.990 113 Y CA -1.178 56.992 58.100 0.117 0.000 1.033 113 Y CB 3.138 41.661 38.460 0.105 0.000 1.259 113 Y HN 0.439 nan 8.280 nan 0.000 0.461 114 D N 2.227 122.828 120.400 0.334 0.000 2.318 114 D HA 0.169 4.819 4.640 0.018 0.000 0.233 114 D C -1.558 174.971 176.300 0.381 0.000 1.348 114 D CA -0.395 53.804 54.000 0.332 0.000 0.983 114 D CB 0.812 41.752 40.800 0.233 0.000 1.416 114 D HN 0.718 nan 8.370 nan 0.000 0.558 115 Q N 1.190 121.209 119.800 0.365 0.000 2.397 115 Q HA 0.742 5.092 4.340 0.018 0.000 0.275 115 Q C -1.342 174.879 176.000 0.368 0.000 1.090 115 Q CA -0.937 55.096 55.803 0.384 0.000 0.809 115 Q CB 2.469 31.404 28.738 0.328 0.000 1.362 115 Q HN -0.003 nan 8.270 nan 0.000 0.431 116 D N 0.256 120.904 120.400 0.414 0.000 2.350 116 D HA 0.795 5.446 4.640 0.018 0.000 0.238 116 D C -1.303 175.228 176.300 0.386 0.000 0.989 116 D CA -0.518 53.725 54.000 0.404 0.000 0.921 116 D CB 2.014 43.090 40.800 0.458 0.000 1.297 116 D HN 0.763 nan 8.370 nan 0.000 0.490 117 A N 0.669 123.690 122.820 0.336 0.000 2.498 117 A HA 0.639 4.969 4.320 0.018 0.000 0.298 117 A C -1.983 175.785 177.584 0.306 0.000 1.075 117 A CA -0.642 51.587 52.037 0.320 0.000 0.714 117 A CB 1.173 20.316 19.000 0.239 0.000 1.299 117 A HN 0.525 nan 8.150 nan 0.000 0.407 118 Y N 1.147 121.529 120.300 0.137 0.000 2.338 118 Y HA 0.432 4.993 4.550 0.018 0.000 0.333 118 Y C -0.349 175.579 175.900 0.047 0.000 0.968 118 Y CA -0.876 57.254 58.100 0.049 0.000 1.123 118 Y CB 1.137 39.590 38.460 -0.010 0.000 1.165 118 Y HN 0.874 nan 8.280 nan 0.000 0.452 119 D N 4.495 124.670 120.400 -0.374 0.000 2.708 119 D HA -0.194 4.457 4.640 0.018 0.000 0.236 119 D C 1.217 177.459 176.300 -0.097 0.000 1.146 119 D CA 1.879 55.707 54.000 -0.287 0.000 0.662 119 D CB -1.169 39.389 40.800 -0.402 0.000 1.059 119 D HN 1.254 nan 8.370 nan 0.000 0.428 120 G N -0.779 108.013 108.800 -0.014 0.000 2.184 120 G HA2 -0.375 3.596 3.960 0.018 0.000 0.264 120 G HA3 -0.375 3.596 3.960 0.018 0.000 0.264 120 G C 0.284 175.221 174.900 0.060 0.000 0.975 120 G CA 0.809 45.926 45.100 0.028 0.000 0.642 120 G HN 0.498 nan 8.290 nan 0.000 0.536 121 K N 0.994 121.443 120.400 0.082 0.000 2.182 121 K HA 0.380 4.711 4.320 0.018 0.000 0.262 121 K C -0.512 176.205 176.600 0.196 0.000 0.957 121 K CA -0.990 55.368 56.287 0.119 0.000 0.842 121 K CB 1.120 33.681 32.500 0.102 0.000 1.099 121 K HN 0.075 nan 8.250 nan 0.000 0.438 122 D N 1.855 122.365 120.400 0.184 0.000 2.583 122 D HA -0.129 4.522 4.640 0.018 0.000 0.232 122 D C 0.010 176.483 176.300 0.289 0.000 1.128 122 D CA 0.920 55.053 54.000 0.222 0.000 0.859 122 D CB 0.476 41.378 40.800 0.169 0.000 1.169 122 D HN 0.523 nan 8.370 nan 0.000 0.481 123 Y N 3.077 123.491 120.300 0.191 0.000 2.687 123 Y HA 0.355 4.916 4.550 0.018 0.000 0.246 123 Y C 0.264 176.249 175.900 0.141 0.000 1.061 123 Y CA 0.045 58.257 58.100 0.187 0.000 1.400 123 Y CB 0.544 39.135 38.460 0.218 0.000 1.325 123 Y HN 0.406 nan 8.280 nan 0.000 0.498 124 I N 0.757 121.504 120.570 0.295 0.000 2.865 124 I HA 0.696 4.877 4.170 0.018 0.000 0.302 124 I C -1.725 174.626 176.117 0.391 0.000 1.140 124 I CA -1.078 60.347 61.300 0.209 0.000 1.021 124 I CB 2.139 40.178 38.000 0.065 0.000 1.233 124 I HN 0.222 nan 8.210 nan 0.000 0.427 125 A N 6.272 129.351 122.820 0.432 0.000 2.459 125 A HA 0.590 4.920 4.320 0.018 0.000 0.296 125 A C -1.667 176.200 177.584 0.471 0.000 1.039 125 A CA -0.495 51.803 52.037 0.435 0.000 0.698 125 A CB 1.466 20.634 19.000 0.282 0.000 1.261 125 A HN 0.651 nan 8.150 nan 0.000 0.405 126 L N 2.607 124.040 121.223 0.351 0.000 2.410 126 L HA 0.275 4.625 4.340 0.018 0.000 0.273 126 L C 0.032 176.838 176.870 -0.106 0.000 1.144 126 L CA 0.034 54.774 54.840 -0.167 0.000 0.863 126 L CB 0.102 41.934 42.059 -0.378 0.000 1.140 126 L HN 0.705 nan 8.230 nan 0.000 0.463 127 N N 3.359 121.955 118.700 -0.174 0.000 2.399 127 N HA -0.021 4.730 4.740 0.018 0.000 0.250 127 N C 0.746 176.167 175.510 -0.148 0.000 1.272 127 N CA -0.111 52.875 53.050 -0.107 0.000 0.928 127 N CB 0.559 38.995 38.487 -0.085 0.000 1.158 127 N HN 0.701 nan 8.380 nan 0.000 0.463 128 E N 0.275 120.402 120.200 -0.121 0.000 2.219 128 E HA -0.243 4.118 4.350 0.018 0.000 0.198 128 E C 0.472 176.987 176.600 -0.143 0.000 0.998 128 E CA 1.292 57.602 56.400 -0.151 0.000 0.818 128 E CB 0.088 29.716 29.700 -0.121 0.000 0.741 128 E HN 0.568 nan 8.360 nan 0.000 0.477 129 D N 0.280 120.605 120.400 -0.125 0.000 2.350 129 D HA -0.205 4.446 4.640 0.018 0.000 0.216 129 D C 1.027 177.243 176.300 -0.139 0.000 0.968 129 D CA 0.555 54.486 54.000 -0.115 0.000 0.894 129 D CB -0.436 40.307 40.800 -0.095 0.000 0.909 129 D HN 0.384 nan 8.370 nan 0.000 0.520 130 L N -0.285 120.825 121.223 -0.188 0.000 3.843 130 L HA -0.258 4.093 4.340 0.018 0.000 0.411 130 L C 0.560 177.291 176.870 -0.231 0.000 1.205 130 L CA 0.614 55.323 54.840 -0.219 0.000 0.945 130 L CB -2.661 39.311 42.059 -0.145 0.000 1.929 130 L HN 0.374 nan 8.230 nan 0.000 0.934 131 S N -3.866 111.678 115.700 -0.261 0.000 2.560 131 S HA 0.210 4.691 4.470 0.018 0.000 0.281 131 S C 0.374 174.831 174.600 -0.239 0.000 1.075 131 S CA 0.245 58.323 58.200 -0.204 0.000 1.295 131 S CB 0.911 64.049 63.200 -0.104 0.000 1.156 131 S HN 0.484 nan 8.310 nan 0.000 0.627 132 S N -0.056 115.459 115.700 -0.308 0.000 2.600 132 S HA 0.837 5.318 4.470 0.018 0.000 0.300 132 S C -1.476 172.905 174.600 -0.365 0.000 1.087 132 S CA -0.846 57.219 58.200 -0.224 0.000 0.965 132 S CB 0.965 64.125 63.200 -0.066 0.000 1.089 132 S HN 0.456 nan 8.310 nan 0.000 0.496 133 W N 0.224 121.568 121.300 0.073 0.000 2.706 133 W HA 0.602 5.273 4.660 0.017 0.000 0.346 133 W C -0.451 176.099 176.519 0.052 0.000 1.071 133 W CA -0.604 56.797 57.345 0.094 0.000 1.206 133 W CB 2.055 31.596 29.460 0.136 0.000 1.413 133 W HN 0.572 nan 8.180 nan 0.000 0.542 134 T N 2.292 117.030 114.554 0.308 0.000 2.786 134 T HA 0.651 5.012 4.350 0.018 0.000 0.283 134 T C -0.392 174.389 174.700 0.136 0.000 0.992 134 T CA -0.466 61.737 62.100 0.173 0.000 0.954 134 T CB 0.880 69.824 68.868 0.127 0.000 0.934 134 T HN 0.488 nan 8.240 nan 0.000 0.440 135 A N 2.015 124.858 122.820 0.039 0.000 2.305 135 A HA 0.780 5.111 4.320 0.018 0.000 0.322 135 A C 1.260 178.809 177.584 -0.059 0.000 1.187 135 A CA -0.561 51.429 52.037 -0.078 0.000 0.825 135 A CB 0.680 19.577 19.000 -0.172 0.000 1.164 135 A HN 0.945 nan 8.150 nan 0.000 0.498 136 A N 1.880 124.656 122.820 -0.073 0.000 1.970 136 A HA 0.322 4.652 4.320 0.018 0.000 0.216 136 A C 0.633 178.212 177.584 -0.009 0.000 1.170 136 A CA 1.768 53.803 52.037 -0.003 0.000 0.645 136 A CB -0.342 18.691 19.000 0.056 0.000 0.816 136 A HN 0.948 nan 8.150 nan 0.000 0.447 137 D N -4.721 115.642 120.400 -0.063 0.000 2.759 137 D HA 0.274 4.924 4.640 0.018 0.000 0.321 137 D C 0.617 176.836 176.300 -0.135 0.000 1.267 137 D CA 0.264 54.238 54.000 -0.043 0.000 0.933 137 D CB -0.103 40.736 40.800 0.064 0.000 1.431 137 D HN -0.038 nan 8.370 nan 0.000 0.504 138 T N -3.239 111.238 114.554 -0.127 0.000 2.962 138 T HA 0.052 4.413 4.350 0.018 0.000 0.270 138 T C 1.804 176.314 174.700 -0.317 0.000 1.088 138 T CA 1.155 63.140 62.100 -0.191 0.000 1.127 138 T CB -0.560 68.218 68.868 -0.149 0.000 0.883 138 T HN 0.548 nan 8.240 nan 0.000 0.493 139 A N 2.000 124.599 122.820 -0.368 0.000 1.855 139 A HA 0.419 4.750 4.320 0.018 0.000 0.215 139 A C 2.801 180.086 177.584 -0.499 0.000 1.191 139 A CA 1.559 53.273 52.037 -0.539 0.000 0.613 139 A CB -1.390 17.137 19.000 -0.788 0.000 0.829 139 A HN 0.722 nan 8.150 nan 0.000 0.442 140 A N -0.903 121.566 122.820 -0.585 0.000 2.067 140 A HA -0.141 4.190 4.320 0.018 0.000 0.219 140 A C 2.023 179.274 177.584 -0.555 0.000 1.158 140 A CA 1.422 52.913 52.037 -0.909 0.000 0.661 140 A CB -0.487 17.781 19.000 -1.219 0.000 0.801 140 A HN 0.671 nan 8.150 nan 0.000 0.452 141 Q N -0.588 118.968 119.800 -0.406 0.000 2.167 141 Q HA -0.112 4.239 4.340 0.018 0.000 0.202 141 Q C 1.752 177.555 176.000 -0.329 0.000 0.970 141 Q CA 1.008 56.629 55.803 -0.304 0.000 0.855 141 Q CB -0.190 28.414 28.738 -0.224 0.000 0.911 141 Q HN 0.613 nan 8.270 nan 0.000 0.438 142 I N 0.238 120.555 120.570 -0.421 0.000 2.252 142 I HA -0.190 3.991 4.170 0.018 0.000 0.245 142 I C 2.112 178.004 176.117 -0.375 0.000 1.102 142 I CA 1.387 62.427 61.300 -0.433 0.000 1.385 142 I CB -1.439 36.131 38.000 -0.717 0.000 1.064 142 I HN 0.160 nan 8.210 nan 0.000 0.414 143 T N 0.514 114.820 114.554 -0.412 0.000 2.746 143 T HA -0.251 4.110 4.350 0.018 0.000 0.267 143 T C 1.885 176.094 174.700 -0.819 0.000 1.039 143 T CA 1.516 63.256 62.100 -0.601 0.000 1.142 143 T CB -0.231 68.260 68.868 -0.628 0.000 0.866 143 T HN 0.371 nan 8.240 nan 0.000 0.444 144 Q N 0.679 120.111 119.800 -0.613 0.000 2.061 144 Q HA -0.165 4.186 4.340 0.018 0.000 0.204 144 Q C 2.478 178.329 176.000 -0.249 0.000 0.984 144 Q CA 1.466 57.002 55.803 -0.445 0.000 0.846 144 Q CB -0.036 28.559 28.738 -0.237 0.000 0.902 144 Q HN 0.454 nan 8.270 nan 0.000 0.421 145 R N 0.009 120.385 120.500 -0.206 0.000 2.096 145 R HA -0.118 4.233 4.340 0.018 0.000 0.235 145 R C 2.352 178.607 176.300 -0.075 0.000 1.127 145 R CA 1.639 57.673 56.100 -0.111 0.000 0.968 145 R CB -0.051 30.177 30.300 -0.120 0.000 0.861 145 R HN 0.184 nan 8.270 nan 0.000 0.440 146 K N -0.724 119.600 120.400 -0.127 0.000 2.097 146 K HA -0.138 4.193 4.320 0.018 0.000 0.205 146 K C 1.733 178.409 176.600 0.126 0.000 1.050 146 K CA 1.082 57.351 56.287 -0.031 0.000 0.938 146 K CB -0.003 32.456 32.500 -0.069 0.000 0.718 146 K HN 0.212 nan 8.250 nan 0.000 0.442 147 W N 1.665 122.851 121.300 -0.189 0.000 2.476 147 W HA 0.011 4.683 4.660 0.019 0.000 0.281 147 W C 1.645 178.138 176.519 -0.044 0.000 1.230 147 W CA 0.344 57.561 57.345 -0.213 0.000 1.287 147 W CB -0.544 28.562 29.460 -0.589 0.000 1.108 147 W HN 0.173 nan 8.180 nan 0.000 0.567 148 E N -0.030 120.288 120.200 0.196 0.000 2.106 148 E HA -0.103 4.257 4.350 0.018 0.000 0.192 148 E C 2.304 178.987 176.600 0.138 0.000 0.984 148 E CA 1.302 57.828 56.400 0.209 0.000 0.806 148 E CB -0.229 29.570 29.700 0.165 0.000 0.750 148 E HN 0.099 nan 8.360 nan 0.000 0.458 149 A N 1.137 124.016 122.820 0.097 0.000 1.929 149 A HA 0.034 4.365 4.320 0.018 0.000 0.216 149 A C 2.193 179.819 177.584 0.070 0.000 1.176 149 A CA 1.324 53.401 52.037 0.067 0.000 0.628 149 A CB -0.204 18.821 19.000 0.042 0.000 0.816 149 A HN 0.243 nan 8.150 nan 0.000 0.444 150 A N -1.326 121.548 122.820 0.090 0.000 2.278 150 A HA 0.299 4.630 4.320 0.018 0.000 0.212 150 A C 0.799 178.421 177.584 0.063 0.000 1.213 150 A CA -0.129 51.948 52.037 0.066 0.000 0.840 150 A CB -0.233 18.806 19.000 0.064 0.000 0.866 150 A HN 0.324 nan 8.150 nan 0.000 0.489 151 R N -1.248 119.309 120.500 0.095 0.000 3.322 151 R HA -0.155 4.196 4.340 0.018 0.000 0.253 151 R C 0.710 177.070 176.300 0.100 0.000 0.987 151 R CA 0.787 56.947 56.100 0.100 0.000 0.666 151 R CB -2.654 27.681 30.300 0.059 0.000 1.072 151 R HN 0.377 nan 8.270 nan 0.000 0.447 152 V N -0.421 119.584 119.914 0.152 0.000 2.407 152 V HA -0.179 3.952 4.120 0.018 0.000 0.245 152 V C 2.558 178.781 176.094 0.215 0.000 1.041 152 V CA 2.051 64.406 62.300 0.091 0.000 1.040 152 V CB -0.330 31.414 31.823 -0.132 0.000 0.671 152 V HN 0.617 nan 8.190 nan 0.000 0.455 153 A N 0.231 123.285 122.820 0.390 0.000 1.940 153 A HA -0.272 4.059 4.320 0.018 0.000 0.219 153 A C 2.080 179.662 177.584 -0.003 0.000 1.176 153 A CA 2.151 54.234 52.037 0.078 0.000 0.631 153 A CB -0.488 18.436 19.000 -0.127 0.000 0.814 153 A HN 0.560 nan 8.150 nan 0.000 0.446 154 E N -0.149 120.073 120.200 0.038 0.000 2.153 154 E HA -0.175 4.186 4.350 0.018 0.000 0.194 154 E C 2.185 178.794 176.600 0.015 0.000 0.988 154 E CA 1.449 57.858 56.400 0.015 0.000 0.811 154 E CB -0.220 29.495 29.700 0.025 0.000 0.746 154 E HN 0.781 nan 8.360 nan 0.000 0.466 155 Q N 0.123 119.935 119.800 0.018 0.000 2.123 155 Q HA -0.120 4.231 4.340 0.018 0.000 0.199 155 Q C 1.456 177.474 176.000 0.030 0.000 0.966 155 Q CA 1.036 56.844 55.803 0.009 0.000 0.845 155 Q CB 0.121 28.842 28.738 -0.028 0.000 0.907 155 Q HN 0.278 nan 8.270 nan 0.000 0.439 156 D N 0.527 120.939 120.400 0.020 0.000 2.097 156 D HA -0.158 4.493 4.640 0.018 0.000 0.195 156 D C 1.816 178.169 176.300 0.089 0.000 0.989 156 D CA 0.883 54.918 54.000 0.057 0.000 0.827 156 D CB -0.151 40.650 40.800 0.001 0.000 0.966 156 D HN 0.133 nan 8.370 nan 0.000 0.456 157 R N 0.819 121.326 120.500 0.013 0.000 2.096 157 R HA -0.180 4.171 4.340 0.018 0.000 0.240 157 R C 2.118 178.428 176.300 0.017 0.000 1.139 157 R CA 1.675 57.771 56.100 -0.007 0.000 0.952 157 R CB -0.225 30.054 30.300 -0.035 0.000 0.854 157 R HN 0.094 nan 8.270 nan 0.000 0.436 158 A N -0.149 122.694 122.820 0.038 0.000 1.933 158 A HA -0.211 4.120 4.320 0.018 0.000 0.218 158 A C 1.977 179.605 177.584 0.074 0.000 1.175 158 A CA 1.337 53.399 52.037 0.041 0.000 0.628 158 A CB -0.745 18.280 19.000 0.042 0.000 0.814 158 A HN 0.639 nan 8.150 nan 0.000 0.444 159 Y N 0.401 120.700 120.300 -0.000 0.000 2.153 159 Y HA -0.078 4.482 4.550 0.017 0.000 0.289 159 Y C 1.886 177.812 175.900 0.044 0.000 1.127 159 Y CA 1.778 59.893 58.100 0.024 0.000 1.131 159 Y CB -0.436 38.042 38.460 0.030 0.000 0.995 159 Y HN 0.173 nan 8.280 nan 0.000 0.505 160 L N 0.260 121.436 121.223 -0.078 0.000 2.083 160 L HA -0.197 4.154 4.340 0.018 0.000 0.209 160 L C 2.205 178.982 176.870 -0.154 0.000 1.083 160 L CA 1.850 56.597 54.840 -0.155 0.000 0.752 160 L CB -0.450 41.622 42.059 0.021 0.000 0.899 160 L HN 0.299 nan 8.230 nan 0.000 0.433 161 E N -0.747 119.394 120.200 -0.098 0.000 2.385 161 E HA -0.010 4.351 4.350 0.018 0.000 0.194 161 E C 1.759 178.305 176.600 -0.091 0.000 1.013 161 E CA 0.522 56.873 56.400 -0.081 0.000 0.866 161 E CB 0.183 29.852 29.700 -0.051 0.000 0.832 161 E HN 0.539 nan 8.360 nan 0.000 0.500 162 G N 1.005 109.741 108.800 -0.108 0.000 2.543 162 G HA2 -0.039 3.932 3.960 0.018 0.000 0.221 162 G HA3 -0.039 3.932 3.960 0.018 0.000 0.221 162 G C 1.125 175.945 174.900 -0.134 0.000 1.902 162 G CA -0.288 44.760 45.100 -0.087 0.000 0.838 162 G HN 0.080 nan 8.290 nan 0.000 0.650 163 L N 0.567 121.709 121.223 -0.136 0.000 2.083 163 L HA -0.013 4.338 4.340 0.018 0.000 0.209 163 L C 2.768 179.489 176.870 -0.248 0.000 1.083 163 L CA 1.742 56.516 54.840 -0.111 0.000 0.752 163 L CB -0.630 41.489 42.059 0.100 0.000 0.899 163 L HN 0.393 nan 8.230 nan 0.000 0.433 164 c N -1.200 117.035 118.600 -0.608 0.000 2.413 164 c HA -0.170 4.411 4.570 0.018 0.000 0.278 164 c C 2.908 176.867 174.090 -0.217 0.000 1.224 164 c CA 1.555 57.587 56.329 -0.494 0.000 1.732 164 c CB -0.922 41.188 42.510 -0.667 0.000 2.050 164 c HN 0.594 nan 8.230 nan 0.000 0.463 165 V N -0.573 119.224 119.914 -0.196 0.000 2.515 165 V HA -0.122 4.009 4.120 0.018 0.000 0.250 165 V C 2.129 178.139 176.094 -0.140 0.000 1.058 165 V CA 2.352 64.574 62.300 -0.130 0.000 1.064 165 V CB -1.118 30.646 31.823 -0.099 0.000 0.675 165 V HN 0.627 nan 8.190 nan 0.000 0.461 166 E N 1.960 122.074 120.200 -0.145 0.000 2.031 166 E HA -0.163 4.198 4.350 0.018 0.000 0.193 166 E C 2.496 178.975 176.600 -0.202 0.000 0.994 166 E CA 1.975 58.294 56.400 -0.135 0.000 0.800 166 E CB -0.291 29.351 29.700 -0.097 0.000 0.752 166 E HN 0.870 nan 8.360 nan 0.000 0.447 167 S N 1.012 116.557 115.700 -0.260 0.000 2.387 167 S HA -0.129 4.352 4.470 0.018 0.000 0.226 167 S C 2.075 176.164 174.600 -0.853 0.000 1.026 167 S CA 0.645 58.526 58.200 -0.531 0.000 0.972 167 S CB -0.318 62.636 63.200 -0.411 0.000 0.814 167 S HN 0.155 nan 8.310 nan 0.000 0.477 168 L N 1.989 122.934 121.223 -0.463 0.000 2.083 168 L HA 0.080 4.431 4.340 0.018 0.000 0.209 168 L C 2.579 179.295 176.870 -0.258 0.000 1.083 168 L CA 1.528 56.193 54.840 -0.293 0.000 0.752 168 L CB -0.712 41.281 42.059 -0.111 0.000 0.899 168 L HN 0.211 nan 8.230 nan 0.000 0.433 169 R N -0.878 119.486 120.500 -0.226 0.000 2.096 169 R HA -0.158 4.193 4.340 0.018 0.000 0.235 169 R C 2.439 178.629 176.300 -0.183 0.000 1.127 169 R CA 1.530 57.524 56.100 -0.176 0.000 0.968 169 R CB -0.334 29.889 30.300 -0.129 0.000 0.861 169 R HN 0.385 nan 8.270 nan 0.000 0.440 170 R N -0.103 120.264 120.500 -0.223 0.000 2.075 170 R HA -0.141 4.210 4.340 0.018 0.000 0.232 170 R C 1.842 178.105 176.300 -0.062 0.000 1.126 170 R CA 1.362 57.375 56.100 -0.146 0.000 0.963 170 R CB -0.133 30.078 30.300 -0.148 0.000 0.858 170 R HN 0.163 nan 8.270 nan 0.000 0.435 171 Y N 0.893 121.080 120.300 -0.188 0.000 2.181 171 Y HA -0.160 4.400 4.550 0.016 0.000 0.288 171 Y C 2.137 177.663 175.900 -0.624 0.000 1.146 171 Y CA 0.736 58.619 58.100 -0.362 0.000 1.164 171 Y CB -0.758 37.457 38.460 -0.409 0.000 0.982 171 Y HN 0.063 nan 8.280 nan 0.000 0.515 172 L N -0.319 120.700 121.223 -0.341 0.000 2.131 172 L HA -0.199 4.152 4.340 0.018 0.000 0.210 172 L C 2.452 179.130 176.870 -0.320 0.000 1.092 172 L CA 1.639 56.223 54.840 -0.427 0.000 0.759 172 L CB -0.345 41.462 42.059 -0.421 0.000 0.903 172 L HN 0.144 nan 8.230 nan 0.000 0.435 173 E N 0.538 120.610 120.200 -0.213 0.000 2.046 173 E HA -0.170 4.190 4.350 0.018 0.000 0.190 173 E C 1.917 178.446 176.600 -0.118 0.000 0.982 173 E CA 1.312 57.630 56.400 -0.137 0.000 0.800 173 E CB -0.034 29.613 29.700 -0.088 0.000 0.756 173 E HN 0.286 nan 8.360 nan 0.000 0.449 174 N N -0.067 118.576 118.700 -0.095 0.000 2.166 174 N HA -0.061 4.690 4.740 0.018 0.000 0.186 174 N C 1.247 176.721 175.510 -0.061 0.000 1.019 174 N CA 1.442 54.482 53.050 -0.018 0.000 0.856 174 N CB -0.396 38.154 38.487 0.104 0.000 0.993 174 N HN 0.281 nan 8.380 nan 0.000 0.426 175 G N 0.934 109.526 108.800 -0.346 0.000 3.609 175 G HA2 0.014 3.985 3.960 0.018 0.000 0.280 175 G HA3 0.014 3.985 3.960 0.018 0.000 0.280 175 G C 1.159 175.845 174.900 -0.356 0.000 1.155 175 G CA -0.289 44.486 45.100 -0.542 0.000 0.876 175 G HN 0.376 nan 8.290 nan 0.000 0.535 176 K N 0.218 120.491 120.400 -0.211 0.000 2.209 176 K HA -0.050 4.281 4.320 0.018 0.000 0.204 176 K C 1.537 178.094 176.600 -0.072 0.000 1.048 176 K CA 1.161 57.364 56.287 -0.140 0.000 0.940 176 K CB -0.035 32.408 32.500 -0.095 0.000 0.729 176 K HN 0.314 nan 8.250 nan 0.000 0.451 177 E N 0.544 120.716 120.200 -0.046 0.000 2.118 177 E HA -0.175 4.186 4.350 0.018 0.000 0.195 177 E C 1.767 178.364 176.600 -0.005 0.000 0.992 177 E CA 2.156 58.551 56.400 -0.008 0.000 0.804 177 E CB 0.040 29.748 29.700 0.014 0.000 0.741 177 E HN 0.749 nan 8.360 nan 0.000 0.458 178 T N -2.318 112.220 114.554 -0.028 0.000 3.098 178 T HA 0.127 4.488 4.350 0.018 0.000 0.246 178 T C 1.986 176.666 174.700 -0.034 0.000 0.983 178 T CA -0.288 61.790 62.100 -0.036 0.000 1.094 178 T CB -0.398 68.461 68.868 -0.016 0.000 1.035 178 T HN -0.019 nan 8.240 nan 0.000 0.456 179 L N 0.851 122.026 121.223 -0.080 0.000 2.093 179 L HA 0.067 4.418 4.340 0.018 0.000 0.208 179 L C 2.483 179.417 176.870 0.107 0.000 1.085 179 L CA 1.297 56.124 54.840 -0.022 0.000 0.755 179 L CB -0.558 41.322 42.059 -0.298 0.000 0.904 179 L HN 0.324 nan 8.230 nan 0.000 0.435 180 Q N -0.321 119.498 119.800 0.033 0.000 2.204 180 Q HA 0.127 4.478 4.340 0.018 0.000 0.209 180 Q C 0.265 176.341 176.000 0.126 0.000 0.861 180 Q CA -0.105 55.764 55.803 0.111 0.000 0.971 180 Q CB 0.574 29.327 28.738 0.025 0.000 1.095 180 Q HN 0.254 nan 8.270 nan 0.000 0.486 181 R N 0.884 121.468 120.500 0.139 0.000 2.387 181 R HA 0.575 4.926 4.340 0.018 0.000 0.314 181 R C -1.375 175.076 176.300 0.252 0.000 0.958 181 R CA -0.214 55.975 56.100 0.147 0.000 0.846 181 R CB 1.163 31.519 30.300 0.093 0.000 1.147 181 R HN 0.028 nan 8.270 nan 0.000 0.447 182 A N 4.434 127.399 122.820 0.242 0.000 2.271 182 A HA 0.294 4.624 4.320 0.018 0.000 0.317 182 A C -1.021 176.744 177.584 0.302 0.000 1.245 182 A CA -0.796 51.437 52.037 0.325 0.000 0.857 182 A CB 0.742 19.889 19.000 0.245 0.000 1.175 182 A HN 0.731 nan 8.150 nan 0.000 0.512 183 D N 5.172 125.791 120.400 0.366 0.000 2.313 183 D HA 0.333 4.984 4.640 0.018 0.000 0.239 183 D C -2.394 174.033 176.300 0.212 0.000 1.142 183 D CA -0.916 53.239 54.000 0.258 0.000 0.847 183 D CB 1.425 42.369 40.800 0.239 0.000 1.082 183 D HN 0.315 nan 8.370 nan 0.000 0.480 184 P HA 0.178 nan 4.420 nan 0.000 0.274 184 P C -2.589 174.713 177.300 0.004 0.000 1.231 184 P CA -1.388 61.725 63.100 0.022 0.000 0.790 184 P CB 0.077 31.817 31.700 0.066 0.000 0.951 185 P HA 0.199 nan 4.420 nan 0.000 0.275 185 P C -0.584 176.771 177.300 0.093 0.000 1.227 185 P CA -0.055 63.081 63.100 0.060 0.000 0.781 185 P CB 0.621 32.237 31.700 -0.140 0.000 0.906 186 K N 1.374 121.870 120.400 0.161 0.000 2.258 186 K HA 0.439 4.770 4.320 0.018 0.000 0.284 186 K C 0.420 177.147 176.600 0.212 0.000 1.051 186 K CA -0.267 56.110 56.287 0.149 0.000 0.923 186 K CB 0.558 33.137 32.500 0.131 0.000 1.046 186 K HN 0.483 nan 8.250 nan 0.000 0.474 187 T N 0.351 115.020 114.554 0.192 0.000 2.876 187 T HA 0.494 4.855 4.350 0.018 0.000 0.289 187 T C -0.752 174.132 174.700 0.307 0.000 1.014 187 T CA -0.970 61.268 62.100 0.231 0.000 0.986 187 T CB 1.241 70.173 68.868 0.106 0.000 1.021 187 T HN 0.792 nan 8.240 nan 0.000 0.458 188 H N -0.230 118.963 119.070 0.206 0.000 3.017 188 H HA 0.657 5.224 4.556 0.018 0.000 0.346 188 H C -2.108 173.417 175.328 0.328 0.000 1.286 188 H CA -1.069 55.107 56.048 0.213 0.000 1.120 188 H CB 1.165 31.028 29.762 0.169 0.000 1.860 188 H HN 0.552 nan 8.280 nan 0.000 0.542 189 V N 2.413 122.507 119.914 0.300 0.000 2.409 189 V HA 0.340 4.471 4.120 0.018 0.000 0.291 189 V C 0.517 176.885 176.094 0.457 0.000 1.020 189 V CA -0.293 62.221 62.300 0.356 0.000 0.848 189 V CB 1.388 33.498 31.823 0.477 0.000 0.990 189 V HN 1.016 nan 8.190 nan 0.000 0.430 190 T N 0.980 115.722 114.554 0.313 0.000 2.927 190 T HA 0.504 4.865 4.350 0.018 0.000 0.281 190 T C -0.499 174.092 174.700 -0.181 0.000 0.998 190 T CA -0.586 61.612 62.100 0.165 0.000 1.019 190 T CB 1.614 70.606 68.868 0.206 0.000 1.061 190 T HN 0.722 nan 8.240 nan 0.000 0.518 191 H N 0.892 119.533 119.070 -0.715 0.000 3.013 191 H HA 0.313 4.879 4.556 0.018 0.000 0.326 191 H C -1.567 173.251 175.328 -0.850 0.000 0.973 191 H CA -0.488 54.980 56.048 -0.966 0.000 1.369 191 H CB 0.735 29.363 29.762 -1.890 0.000 1.598 191 H HN 0.870 nan 8.280 nan 0.000 0.518 192 H N 5.371 124.099 119.070 -0.571 0.000 2.727 192 H HA 0.295 4.861 4.556 0.018 0.000 0.330 192 H C -2.489 172.562 175.328 -0.462 0.000 0.986 192 H CA -1.721 54.101 56.048 -0.377 0.000 1.251 192 H CB 1.918 31.536 29.762 -0.240 0.000 1.493 192 H HN 0.464 nan 8.280 nan 0.000 0.515 193 P HA 0.079 nan 4.420 nan 0.000 0.271 193 P C 0.176 177.386 177.300 -0.150 0.000 1.216 193 P CA 0.099 63.069 63.100 -0.217 0.000 0.771 193 P CB 1.255 32.890 31.700 -0.108 0.000 0.864 194 I N -0.268 120.203 120.570 -0.164 0.000 2.726 194 I HA -0.024 4.157 4.170 0.018 0.000 0.243 194 I C 1.130 177.165 176.117 -0.138 0.000 1.082 194 I CA 0.993 62.211 61.300 -0.136 0.000 1.447 194 I CB -0.240 37.680 38.000 -0.134 0.000 1.250 194 I HN 0.284 nan 8.210 nan 0.000 0.453 195 S N 0.051 115.644 115.700 -0.177 0.000 2.618 195 S HA 0.231 4.711 4.470 0.018 0.000 0.284 195 S C 0.306 174.770 174.600 -0.227 0.000 1.102 195 S CA -0.605 57.448 58.200 -0.246 0.000 0.984 195 S CB 0.669 63.612 63.200 -0.428 0.000 1.280 195 S HN 0.134 nan 8.310 nan 0.000 0.525 196 D N 0.578 120.799 120.400 -0.299 0.000 2.333 196 D HA 0.046 4.697 4.640 0.018 0.000 0.208 196 D C 0.843 177.081 176.300 -0.104 0.000 0.984 196 D CA 0.971 54.872 54.000 -0.166 0.000 0.873 196 D CB -0.088 40.649 40.800 -0.106 0.000 0.935 196 D HN 0.708 nan 8.370 nan 0.000 0.521 197 H N -1.639 117.415 119.070 -0.027 0.000 2.662 197 H HA 0.521 5.088 4.556 0.018 0.000 0.268 197 H C -0.308 174.991 175.328 -0.048 0.000 1.152 197 H CA -0.474 55.558 56.048 -0.026 0.000 1.072 197 H CB 0.151 29.904 29.762 -0.016 0.000 1.660 197 H HN -0.157 nan 8.280 nan 0.000 0.584 198 E N 1.198 121.375 120.200 -0.040 0.000 2.290 198 E HA 0.464 4.825 4.350 0.018 0.000 0.274 198 E C -1.229 175.274 176.600 -0.161 0.000 0.889 198 E CA -1.197 55.165 56.400 -0.064 0.000 0.760 198 E CB 3.460 33.135 29.700 -0.040 0.000 1.206 198 E HN 0.199 nan 8.360 nan 0.000 0.419 199 V N -0.459 119.317 119.914 -0.230 0.000 2.876 199 V HA 0.644 4.775 4.120 0.018 0.000 0.312 199 V C -0.306 175.534 176.094 -0.423 0.000 1.085 199 V CA -0.667 61.402 62.300 -0.385 0.000 0.945 199 V CB 1.935 33.427 31.823 -0.551 0.000 1.017 199 V HN 0.557 nan 8.190 nan 0.000 0.428 200 T N 5.618 119.912 114.554 -0.433 0.000 2.733 200 T HA 0.610 4.971 4.350 0.018 0.000 0.294 200 T C -0.240 174.197 174.700 -0.438 0.000 0.956 200 T CA -0.085 61.791 62.100 -0.373 0.000 0.987 200 T CB 0.481 69.204 68.868 -0.242 0.000 0.920 200 T HN 0.600 nan 8.240 nan 0.000 0.470 201 L N 4.074 125.009 121.223 -0.479 0.000 2.272 201 L HA 0.567 4.918 4.340 0.018 0.000 0.289 201 L C 0.491 177.239 176.870 -0.203 0.000 1.032 201 L CA -0.684 53.920 54.840 -0.394 0.000 0.810 201 L CB 1.159 42.859 42.059 -0.597 0.000 1.205 201 L HN 0.386 nan 8.230 nan 0.000 0.422 202 R N 2.859 123.356 120.500 -0.004 0.000 2.393 202 R HA 0.402 4.753 4.340 0.018 0.000 0.315 202 R C -1.261 175.131 176.300 0.154 0.000 0.952 202 R CA -0.473 55.634 56.100 0.011 0.000 0.842 202 R CB 1.597 31.703 30.300 -0.323 0.000 1.163 202 R HN 0.688 nan 8.270 nan 0.000 0.450 203 c N 6.786 125.551 118.600 0.275 0.000 2.246 203 c HA 0.481 5.061 4.570 0.018 0.000 0.329 203 c C -0.731 173.354 174.090 -0.008 0.000 1.221 203 c CA -0.692 55.712 56.329 0.125 0.000 1.697 203 c CB -0.809 41.644 42.510 -0.095 0.000 2.312 203 c HN 0.867 nan 8.230 nan 0.000 0.509 204 W N 4.332 125.617 121.300 -0.025 0.000 2.376 204 W HA 0.575 5.245 4.660 0.018 0.000 0.322 204 W C 0.132 176.714 176.519 0.106 0.000 1.160 204 W CA -0.365 57.010 57.345 0.050 0.000 1.218 204 W CB 1.187 30.570 29.460 -0.129 0.000 1.205 204 W HN 0.861 nan 8.180 nan 0.000 0.559 205 A N 4.641 127.741 122.820 0.467 0.000 2.357 205 A HA 0.811 5.142 4.320 0.018 0.000 0.295 205 A C -1.399 176.561 177.584 0.626 0.000 1.121 205 A CA -0.575 51.696 52.037 0.389 0.000 0.742 205 A CB 0.451 19.520 19.000 0.115 0.000 1.181 205 A HN 0.669 nan 8.150 nan 0.000 0.454 206 L N 1.228 122.763 121.223 0.520 0.000 2.354 206 L HA 0.755 5.106 4.340 0.018 0.000 0.264 206 L C 1.177 178.242 176.870 0.326 0.000 1.008 206 L CA -0.312 54.773 54.840 0.408 0.000 0.819 206 L CB 2.059 44.288 42.059 0.283 0.000 1.339 206 L HN 1.230 nan 8.230 nan 0.000 0.420 207 G N 1.705 110.597 108.800 0.153 0.000 2.249 207 G HA2 -0.296 3.675 3.960 0.018 0.000 0.273 207 G HA3 -0.296 3.675 3.960 0.018 0.000 0.273 207 G C -0.391 174.603 174.900 0.157 0.000 1.036 207 G CA 0.561 45.718 45.100 0.095 0.000 0.824 207 G HN 0.549 nan 8.290 nan 0.000 0.504 208 F N -1.275 118.752 119.950 0.128 0.000 2.450 208 F HA 0.846 5.384 4.527 0.018 0.000 0.332 208 F C -0.389 175.614 175.800 0.339 0.000 1.093 208 F CA -2.719 55.328 58.000 0.078 0.000 1.003 208 F CB 1.364 40.224 39.000 -0.234 0.000 1.151 208 F HN 0.140 nan 8.300 nan 0.000 0.474 209 Y N 4.645 125.190 120.300 0.408 0.000 2.457 209 Y HA 0.582 5.143 4.550 0.019 0.000 0.343 209 Y C -2.807 173.407 175.900 0.524 0.000 0.994 209 Y CA -2.553 55.824 58.100 0.460 0.000 1.031 209 Y CB 2.567 41.213 38.460 0.310 0.000 1.246 209 Y HN 0.517 nan 8.280 nan 0.000 0.449 210 P HA 0.188 nan 4.420 nan 0.000 0.297 210 P C -0.182 177.092 177.300 -0.043 0.000 1.303 210 P CA 0.355 63.057 63.100 -0.664 0.000 0.753 210 P CB 0.880 32.200 31.700 -0.632 0.000 1.281 211 A N -1.017 121.553 122.820 -0.417 0.000 1.968 211 A HA -0.105 4.226 4.320 0.018 0.000 0.217 211 A C 1.152 178.720 177.584 -0.027 0.000 1.169 211 A CA 1.045 52.770 52.037 -0.520 0.000 0.638 211 A CB -1.230 17.055 19.000 -1.191 0.000 0.812 211 A HN 0.591 nan 8.150 nan 0.000 0.446 212 E N -0.003 120.124 120.200 -0.122 0.000 2.498 212 E HA 0.336 4.696 4.350 0.018 0.000 0.252 212 E C -0.575 175.986 176.600 -0.064 0.000 1.025 212 E CA 0.497 56.831 56.400 -0.111 0.000 0.938 212 E CB -0.169 29.427 29.700 -0.174 0.000 0.947 212 E HN 0.415 nan 8.360 nan 0.000 0.478 213 I N 3.206 123.744 120.570 -0.053 0.000 2.908 213 I HA 0.348 4.529 4.170 0.018 0.000 0.300 213 I C -1.354 174.705 176.117 -0.097 0.000 1.385 213 I CA -0.384 60.858 61.300 -0.096 0.000 1.004 213 I CB 2.297 40.117 38.000 -0.301 0.000 1.309 213 I HN 0.448 nan 8.210 nan 0.000 0.449 214 T N 6.926 121.420 114.554 -0.099 0.000 2.840 214 T HA 0.589 4.950 4.350 0.018 0.000 0.287 214 T C -0.841 173.809 174.700 -0.083 0.000 0.991 214 T CA -0.423 61.631 62.100 -0.077 0.000 0.964 214 T CB 1.084 69.916 68.868 -0.060 0.000 0.954 214 T HN 0.276 nan 8.240 nan 0.000 0.438 215 L N 3.982 125.160 121.223 -0.075 0.000 2.349 215 L HA 0.689 5.039 4.340 0.018 0.000 0.278 215 L C 0.138 176.973 176.870 -0.060 0.000 0.996 215 L CA -0.876 53.910 54.840 -0.089 0.000 0.825 215 L CB 1.817 43.823 42.059 -0.090 0.000 1.243 215 L HN 0.738 nan 8.230 nan 0.000 0.412 216 T N -2.261 112.250 114.554 -0.071 0.000 2.893 216 T HA 0.525 4.886 4.350 0.018 0.000 0.293 216 T C -1.174 173.516 174.700 -0.016 0.000 1.027 216 T CA -0.671 61.429 62.100 -0.001 0.000 0.988 216 T CB 1.386 70.257 68.868 0.005 0.000 1.043 216 T HN 0.360 nan 8.240 nan 0.000 0.461 217 W N 1.471 122.846 121.300 0.125 0.000 2.417 217 W HA 0.526 5.196 4.660 0.018 0.000 0.317 217 W C 0.324 176.931 176.519 0.148 0.000 1.121 217 W CA -0.559 56.893 57.345 0.178 0.000 1.208 217 W CB 1.522 31.099 29.460 0.194 0.000 1.253 217 W HN 0.581 nan 8.180 nan 0.000 0.533 218 Q N 2.932 123.015 119.800 0.472 0.000 2.337 218 Q HA 0.408 4.759 4.340 0.018 0.000 0.266 218 Q C -0.564 175.496 176.000 0.099 0.000 1.023 218 Q CA -1.188 54.752 55.803 0.228 0.000 0.829 218 Q CB 2.713 31.538 28.738 0.146 0.000 1.306 218 Q HN 0.357 nan 8.270 nan 0.000 0.449 219 R N 2.641 123.069 120.500 -0.120 0.000 2.239 219 R HA 0.110 4.460 4.340 0.018 0.000 0.332 219 R C -1.017 175.154 176.300 -0.214 0.000 0.988 219 R CA -0.074 55.754 56.100 -0.453 0.000 0.859 219 R CB 0.379 30.344 30.300 -0.557 0.000 1.148 219 R HN 0.649 nan 8.270 nan 0.000 0.482 220 D N 3.676 123.981 120.400 -0.159 0.000 2.723 220 D HA -0.170 4.481 4.640 0.018 0.000 0.236 220 D C 0.629 176.914 176.300 -0.025 0.000 1.138 220 D CA 1.700 55.662 54.000 -0.063 0.000 0.676 220 D CB -1.213 39.549 40.800 -0.064 0.000 1.069 220 D HN 1.067 nan 8.370 nan 0.000 0.430 221 G N -0.579 108.224 108.800 0.004 0.000 2.160 221 G HA2 -0.324 3.647 3.960 0.018 0.000 0.251 221 G HA3 -0.324 3.647 3.960 0.018 0.000 0.251 221 G C -0.108 174.776 174.900 -0.027 0.000 1.008 221 G CA 0.509 45.614 45.100 0.007 0.000 0.724 221 G HN 0.432 nan 8.290 nan 0.000 0.514 222 E N 0.837 121.020 120.200 -0.029 0.000 2.199 222 E HA 0.285 4.645 4.350 0.018 0.000 0.265 222 E C -0.625 175.969 176.600 -0.010 0.000 0.882 222 E CA -0.810 55.573 56.400 -0.029 0.000 0.759 222 E CB 1.263 30.945 29.700 -0.031 0.000 1.148 222 E HN 0.226 nan 8.360 nan 0.000 0.412 223 D N 2.041 122.434 120.400 -0.011 0.000 2.506 223 D HA -0.037 4.613 4.640 0.018 0.000 0.234 223 D C 0.369 176.700 176.300 0.052 0.000 1.143 223 D CA 0.581 54.592 54.000 0.019 0.000 0.871 223 D CB 0.739 41.537 40.800 -0.003 0.000 1.190 223 D HN 0.193 nan 8.370 nan 0.000 0.459 224 Q N 1.401 121.264 119.800 0.105 0.000 2.263 224 Q HA 0.096 4.447 4.340 0.018 0.000 0.337 224 Q C 1.033 177.098 176.000 0.108 0.000 0.906 224 Q CA -0.130 55.745 55.803 0.120 0.000 1.124 224 Q CB 0.439 29.295 28.738 0.196 0.000 1.255 224 Q HN 0.406 nan 8.270 nan 0.000 0.435 225 T N 0.706 115.304 114.554 0.073 0.000 2.624 225 T HA -0.241 4.120 4.350 0.018 0.000 0.268 225 T C 1.552 176.282 174.700 0.049 0.000 1.041 225 T CA 1.648 63.781 62.100 0.056 0.000 1.159 225 T CB 0.126 69.011 68.868 0.030 0.000 0.863 225 T HN 0.419 nan 8.240 nan 0.000 0.434 226 Q N 0.155 119.980 119.800 0.041 0.000 2.472 226 Q HA 0.011 4.362 4.340 0.018 0.000 0.208 226 Q C 0.952 176.974 176.000 0.036 0.000 0.958 226 Q CA 0.758 56.580 55.803 0.032 0.000 0.932 226 Q CB 0.195 28.947 28.738 0.023 0.000 1.007 226 Q HN 0.504 nan 8.270 nan 0.000 0.508 227 D N -1.026 119.405 120.400 0.053 0.000 2.469 227 D HA 0.039 4.690 4.640 0.018 0.000 0.213 227 D C -0.541 175.793 176.300 0.057 0.000 1.135 227 D CA 0.218 54.248 54.000 0.050 0.000 0.834 227 D CB 0.918 41.753 40.800 0.059 0.000 1.009 227 D HN -0.078 nan 8.370 nan 0.000 0.507 228 T N 0.834 115.440 114.554 0.087 0.000 2.771 228 T HA 0.161 4.522 4.350 0.018 0.000 0.291 228 T C -0.088 174.666 174.700 0.090 0.000 0.954 228 T CA -0.435 61.738 62.100 0.122 0.000 1.045 228 T CB 1.644 70.636 68.868 0.208 0.000 0.917 228 T HN -0.026 nan 8.240 nan 0.000 0.484 229 E N 2.808 123.070 120.200 0.103 0.000 2.194 229 E HA 0.349 4.710 4.350 0.018 0.000 0.284 229 E C -1.251 175.371 176.600 0.036 0.000 1.035 229 E CA -0.634 55.815 56.400 0.081 0.000 0.836 229 E CB 0.520 30.308 29.700 0.147 0.000 1.070 229 E HN 0.317 nan 8.360 nan 0.000 0.401 230 L N 6.703 127.866 121.223 -0.100 0.000 2.415 230 L HA 0.251 4.602 4.340 0.018 0.000 0.268 230 L C -0.887 175.772 176.870 -0.352 0.000 0.984 230 L CA -0.805 53.913 54.840 -0.203 0.000 0.853 230 L CB 1.477 43.485 42.059 -0.085 0.000 1.215 230 L HN 0.362 nan 8.230 nan 0.000 0.419 231 V N 1.365 120.870 119.914 -0.681 0.000 2.834 231 V HA 0.449 4.580 4.120 0.018 0.000 0.301 231 V C 0.484 176.362 176.094 -0.360 0.000 1.066 231 V CA -0.750 61.180 62.300 -0.617 0.000 1.052 231 V CB 1.158 32.385 31.823 -0.993 0.000 1.021 231 V HN 0.888 nan 8.190 nan 0.000 0.480 232 E N 1.845 121.912 120.200 -0.222 0.000 2.442 232 E HA 0.061 4.422 4.350 0.018 0.000 0.262 232 E C -0.129 176.427 176.600 -0.074 0.000 1.004 232 E CA -0.211 56.118 56.400 -0.119 0.000 0.928 232 E CB 0.525 30.179 29.700 -0.077 0.000 0.937 232 E HN 0.895 nan 8.360 nan 0.000 0.446 233 T N 5.556 120.102 114.554 -0.013 0.000 2.829 233 T HA 0.051 4.412 4.350 0.018 0.000 0.293 233 T C 0.111 174.890 174.700 0.132 0.000 0.970 233 T CA 0.154 62.305 62.100 0.085 0.000 1.168 233 T CB -0.017 68.900 68.868 0.082 0.000 0.911 233 T HN 0.406 nan 8.240 nan 0.000 0.535 234 R N 3.507 124.119 120.500 0.187 0.000 2.711 234 R HA 0.602 4.953 4.340 0.018 0.000 0.284 234 R C -3.180 173.248 176.300 0.213 0.000 0.968 234 R CA -2.526 53.683 56.100 0.182 0.000 0.924 234 R CB 1.252 31.621 30.300 0.115 0.000 1.162 234 R HN 0.260 nan 8.270 nan 0.000 0.465 235 P HA 0.121 nan 4.420 nan 0.000 0.285 235 P C -0.177 177.012 177.300 -0.186 0.000 1.259 235 P CA -0.294 62.642 63.100 -0.274 0.000 0.794 235 P CB 1.749 33.290 31.700 -0.266 0.000 0.940 236 A N 2.884 125.549 122.820 -0.258 0.000 2.016 236 A HA 0.315 4.646 4.320 0.018 0.000 0.217 236 A C 1.617 179.133 177.584 -0.114 0.000 1.162 236 A CA 1.388 53.346 52.037 -0.130 0.000 0.662 236 A CB -1.219 17.711 19.000 -0.117 0.000 0.812 236 A HN 0.693 nan 8.150 nan 0.000 0.450 237 G N -0.183 108.521 108.800 -0.161 0.000 2.184 237 G HA2 -0.206 3.764 3.960 0.018 0.000 0.206 237 G HA3 -0.206 3.764 3.960 0.018 0.000 0.206 237 G C 0.087 174.926 174.900 -0.101 0.000 0.995 237 G CA 0.663 45.697 45.100 -0.110 0.000 0.651 237 G HN 0.836 nan 8.290 nan 0.000 0.511 238 D N -0.501 119.826 120.400 -0.121 0.000 2.623 238 D HA 0.347 4.998 4.640 0.018 0.000 0.252 238 D C 1.128 177.364 176.300 -0.106 0.000 1.294 238 D CA 0.268 54.213 54.000 -0.092 0.000 0.824 238 D CB -0.015 40.745 40.800 -0.067 0.000 1.070 238 D HN 0.832 nan 8.370 nan 0.000 0.487 239 R N -0.721 119.690 120.500 -0.148 0.000 3.011 239 R HA -0.226 4.125 4.340 0.018 0.000 0.314 239 R C -0.197 175.995 176.300 -0.180 0.000 0.573 239 R CA 1.656 57.674 56.100 -0.136 0.000 1.550 239 R CB -2.559 27.665 30.300 -0.127 0.000 1.554 239 R HN 0.362 nan 8.270 nan 0.000 0.423 240 T N -1.198 113.242 114.554 -0.189 0.000 2.754 240 T HA 0.608 4.969 4.350 0.018 0.000 0.286 240 T C 0.238 174.616 174.700 -0.537 0.000 0.997 240 T CA -0.144 61.863 62.100 -0.154 0.000 0.982 240 T CB 0.654 69.480 68.868 -0.070 0.000 1.027 240 T HN 0.199 nan 8.240 nan 0.000 0.529 241 F N -0.514 119.165 119.950 -0.451 0.000 2.620 241 F HA 0.568 5.106 4.527 0.018 0.000 0.320 241 F C 0.294 175.622 175.800 -0.786 0.000 1.069 241 F CA -1.039 56.592 58.000 -0.615 0.000 0.953 241 F CB 2.448 41.045 39.000 -0.672 0.000 1.322 241 F HN 0.562 nan 8.300 nan 0.000 0.479 242 Q N 1.183 120.938 119.800 -0.076 0.000 2.397 242 Q HA 0.640 4.991 4.340 0.018 0.000 0.275 242 Q C -1.469 174.764 176.000 0.388 0.000 1.090 242 Q CA -1.257 54.689 55.803 0.238 0.000 0.809 242 Q CB 3.719 32.627 28.738 0.284 0.000 1.362 242 Q HN 0.531 nan 8.270 nan 0.000 0.431 243 K N 1.609 122.306 120.400 0.496 0.000 2.568 243 K HA 0.527 4.857 4.320 0.018 0.000 0.273 243 K C -2.029 174.680 176.600 0.182 0.000 0.951 243 K CA -0.648 55.781 56.287 0.237 0.000 0.854 243 K CB 1.885 34.523 32.500 0.232 0.000 1.424 243 K HN 0.726 nan 8.250 nan 0.000 0.427 244 W N 1.351 122.578 121.300 -0.122 0.000 3.032 244 W HA 0.808 5.479 4.660 0.018 0.000 0.335 244 W C -1.804 174.608 176.519 -0.178 0.000 1.154 244 W CA -1.082 56.069 57.345 -0.323 0.000 1.204 244 W CB 1.220 30.116 29.460 -0.940 0.000 1.416 244 W HN 0.674 nan 8.180 nan 0.000 0.521 245 A N 1.880 124.877 122.820 0.294 0.000 2.342 245 A HA 0.901 5.232 4.320 0.018 0.000 0.323 245 A C -1.065 176.891 177.584 0.621 0.000 1.125 245 A CA -0.588 51.676 52.037 0.378 0.000 0.785 245 A CB 1.251 20.406 19.000 0.259 0.000 1.221 245 A HN 1.203 nan 8.150 nan 0.000 0.463 246 A N 1.263 124.389 122.820 0.510 0.000 2.435 246 A HA 0.823 5.154 4.320 0.018 0.000 0.304 246 A C -0.556 177.006 177.584 -0.037 0.000 1.064 246 A CA -0.281 51.885 52.037 0.214 0.000 0.727 246 A CB 1.488 20.578 19.000 0.150 0.000 1.284 246 A HN 2.120 nan 8.150 nan 0.000 0.415 247 V N -0.400 119.284 119.914 -0.385 0.000 2.841 247 V HA 0.736 4.867 4.120 0.018 0.000 0.310 247 V C -0.433 175.409 176.094 -0.421 0.000 1.090 247 V CA -0.897 61.153 62.300 -0.416 0.000 0.930 247 V CB 1.222 32.678 31.823 -0.612 0.000 1.014 247 V HN 0.677 nan 8.190 nan 0.000 0.425 248 V N 4.168 123.915 119.914 -0.278 0.000 2.455 248 V HA 0.477 4.608 4.120 0.018 0.000 0.273 248 V C 0.118 176.026 176.094 -0.311 0.000 1.045 248 V CA -0.086 62.061 62.300 -0.254 0.000 0.976 248 V CB 1.076 32.815 31.823 -0.139 0.000 0.993 248 V HN 0.739 nan 8.190 nan 0.000 0.475 249 V N 7.488 127.173 119.914 -0.381 0.000 2.656 249 V HA 0.425 4.556 4.120 0.018 0.000 0.307 249 V C -2.476 173.492 176.094 -0.211 0.000 1.051 249 V CA -2.183 59.852 62.300 -0.442 0.000 0.893 249 V CB 2.426 33.780 31.823 -0.782 0.000 0.999 249 V HN 0.688 nan 8.190 nan 0.000 0.426 250 P HA 0.148 nan 4.420 nan 0.000 0.271 250 P C -0.177 177.126 177.300 0.004 0.000 1.220 250 P CA -0.066 63.032 63.100 -0.004 0.000 0.768 250 P CB 0.405 32.127 31.700 0.037 0.000 0.848 251 S N 2.259 117.975 115.700 0.026 0.000 2.537 251 S HA 0.385 4.866 4.470 0.018 0.000 0.286 251 S C 1.372 176.014 174.600 0.069 0.000 1.299 251 S CA 0.428 58.656 58.200 0.046 0.000 1.067 251 S CB -0.248 62.983 63.200 0.052 0.000 0.864 251 S HN 0.932 nan 8.310 nan 0.000 0.494 252 G N 2.602 111.454 108.800 0.086 0.000 2.254 252 G HA2 -0.224 3.747 3.960 0.018 0.000 0.225 252 G HA3 -0.224 3.747 3.960 0.018 0.000 0.225 252 G C 0.333 175.298 174.900 0.108 0.000 1.003 252 G CA 0.127 45.281 45.100 0.090 0.000 0.622 252 G HN 0.691 nan 8.290 nan 0.000 0.507 253 E N 0.421 120.692 120.200 0.119 0.000 2.465 253 E HA 0.263 4.624 4.350 0.018 0.000 0.195 253 E C 1.565 178.316 176.600 0.252 0.000 1.028 253 E CA 0.061 56.566 56.400 0.175 0.000 0.899 253 E CB 0.216 30.035 29.700 0.199 0.000 1.032 253 E HN 0.569 nan 8.360 nan 0.000 0.468 254 E N 0.878 121.194 120.200 0.194 0.000 2.118 254 E HA -0.188 4.173 4.350 0.018 0.000 0.195 254 E C 1.633 178.436 176.600 0.337 0.000 0.992 254 E CA 0.933 57.467 56.400 0.223 0.000 0.804 254 E CB 0.097 29.956 29.700 0.265 0.000 0.741 254 E HN 0.096 nan 8.360 nan 0.000 0.458 255 Q N -0.080 119.887 119.800 0.277 0.000 2.482 255 Q HA 0.023 4.374 4.340 0.018 0.000 0.209 255 Q C 1.322 177.452 176.000 0.217 0.000 0.961 255 Q CA 0.555 56.499 55.803 0.235 0.000 0.945 255 Q CB 0.191 29.023 28.738 0.157 0.000 1.012 255 Q HN 0.279 nan 8.270 nan 0.000 0.515 256 R N -0.985 119.664 120.500 0.248 0.000 2.297 256 R HA 0.052 4.403 4.340 0.018 0.000 0.197 256 R C -0.182 176.155 176.300 0.062 0.000 0.943 256 R CA 0.187 56.361 56.100 0.123 0.000 1.038 256 R CB 0.420 30.750 30.300 0.050 0.000 0.957 256 R HN 0.083 nan 8.270 nan 0.000 0.484 257 Y N 0.431 120.849 120.300 0.197 0.000 2.341 257 Y HA 0.234 4.795 4.550 0.018 0.000 0.337 257 Y C 0.357 176.557 175.900 0.501 0.000 1.014 257 Y CA -0.866 57.425 58.100 0.319 0.000 1.111 257 Y CB 1.885 40.437 38.460 0.154 0.000 1.194 257 Y HN -0.134 nan 8.280 nan 0.000 0.462 258 T N -0.369 114.548 114.554 0.605 0.000 2.848 258 T HA 0.403 4.764 4.350 0.018 0.000 0.285 258 T C -0.748 173.941 174.700 -0.018 0.000 0.995 258 T CA -0.815 61.454 62.100 0.283 0.000 0.970 258 T CB 0.871 69.800 68.868 0.102 0.000 0.976 258 T HN 0.761 nan 8.240 nan 0.000 0.441 259 c N 4.631 122.878 118.600 -0.588 0.000 2.452 259 c HA 0.513 5.094 4.570 0.018 0.000 0.379 259 c C -0.147 173.600 174.090 -0.572 0.000 1.275 259 c CA -0.241 55.531 56.329 -0.928 0.000 2.056 259 c CB -0.951 40.861 42.510 -1.164 0.000 2.506 259 c HN 0.974 nan 8.230 nan 0.000 0.560 260 H N 3.933 122.809 119.070 -0.324 0.000 2.529 260 H HA 0.540 5.107 4.556 0.018 0.000 0.348 260 H C -0.896 174.332 175.328 -0.167 0.000 1.079 260 H CA -0.367 55.575 56.048 -0.178 0.000 1.198 260 H CB 1.889 31.584 29.762 -0.112 0.000 1.521 260 H HN 0.487 nan 8.280 nan 0.000 0.514 261 V N 4.100 123.987 119.914 -0.044 0.000 2.487 261 V HA 0.216 4.346 4.120 0.018 0.000 0.298 261 V C -0.378 175.695 176.094 -0.034 0.000 1.028 261 V CA -0.736 61.523 62.300 -0.069 0.000 0.860 261 V CB 2.009 33.775 31.823 -0.095 0.000 0.991 261 V HN 0.721 nan 8.190 nan 0.000 0.427 262 Q N 4.282 124.058 119.800 -0.041 0.000 2.325 262 Q HA 0.575 4.926 4.340 0.018 0.000 0.270 262 Q C -1.208 174.788 176.000 -0.007 0.000 1.020 262 Q CA -0.541 55.248 55.803 -0.024 0.000 0.785 262 Q CB 2.599 31.316 28.738 -0.035 0.000 1.259 262 Q HN 0.815 nan 8.270 nan 0.000 0.452 263 H N 1.235 120.244 119.070 -0.102 0.000 3.046 263 H HA 0.032 4.599 4.556 0.018 0.000 0.363 263 H C -0.009 175.288 175.328 -0.051 0.000 1.203 263 H CA -0.170 55.815 56.048 -0.105 0.000 1.169 263 H CB 1.878 31.549 29.762 -0.151 0.000 1.851 263 H HN 0.881 nan 8.280 nan 0.000 0.546 264 E N 1.816 121.763 120.200 -0.422 0.000 2.268 264 E HA -0.038 4.323 4.350 0.018 0.000 0.195 264 E C 1.280 177.897 176.600 0.029 0.000 0.995 264 E CA 1.152 57.443 56.400 -0.182 0.000 0.836 264 E CB -0.085 29.468 29.700 -0.246 0.000 0.763 264 E HN 0.649 nan 8.360 nan 0.000 0.491 265 G N 1.006 109.978 108.800 0.286 0.000 2.650 265 G HA2 0.036 4.007 3.960 0.018 0.000 0.214 265 G HA3 0.036 4.007 3.960 0.018 0.000 0.214 265 G C 0.535 175.538 174.900 0.171 0.000 1.136 265 G CA -0.064 45.205 45.100 0.282 0.000 0.789 265 G HN 0.114 nan 8.290 nan 0.000 0.536 266 L N 0.655 121.968 121.223 0.150 0.000 2.275 266 L HA 0.307 4.658 4.340 0.018 0.000 0.288 266 L C -1.333 175.567 176.870 0.049 0.000 1.046 266 L CA -1.820 53.069 54.840 0.081 0.000 0.805 266 L CB 2.200 44.297 42.059 0.065 0.000 1.193 266 L HN -0.098 nan 8.230 nan 0.000 0.426 267 P HA -0.048 nan 4.420 nan 0.000 0.219 267 P C -0.008 177.302 177.300 0.017 0.000 1.150 267 P CA 1.042 64.156 63.100 0.024 0.000 0.814 267 P CB 0.188 31.901 31.700 0.023 0.000 0.787 268 K N -0.220 120.190 120.400 0.018 0.000 2.426 268 K HA 0.582 4.913 4.320 0.018 0.000 0.251 268 K C -3.091 173.517 176.600 0.013 0.000 0.941 268 K CA -2.143 54.152 56.287 0.013 0.000 0.808 268 K CB -0.201 32.306 32.500 0.011 0.000 1.265 268 K HN -0.191 nan 8.250 nan 0.000 0.432 269 P HA 0.262 nan 4.420 nan 0.000 0.268 269 P C -0.704 176.599 177.300 0.005 0.000 1.205 269 P CA -0.344 62.765 63.100 0.015 0.000 0.771 269 P CB 0.406 32.124 31.700 0.030 0.000 0.858 270 L N 2.475 123.687 121.223 -0.017 0.000 2.309 270 L HA 0.392 4.743 4.340 0.018 0.000 0.282 270 L C 0.266 177.059 176.870 -0.128 0.000 1.036 270 L CA -0.210 54.599 54.840 -0.051 0.000 0.806 270 L CB 1.335 43.366 42.059 -0.047 0.000 1.220 270 L HN 0.301 nan 8.230 nan 0.000 0.429 271 T N 4.840 119.296 114.554 -0.163 0.000 2.791 271 T HA 0.624 4.985 4.350 0.018 0.000 0.288 271 T C -0.421 174.158 174.700 -0.202 0.000 0.999 271 T CA -0.471 61.437 62.100 -0.320 0.000 0.952 271 T CB 0.948 69.637 68.868 -0.298 0.000 0.938 271 T HN 0.404 nan 8.240 nan 0.000 0.444 272 L N 1.036 122.127 121.223 -0.221 0.000 2.371 272 L HA 0.873 5.224 4.340 0.018 0.000 0.262 272 L C -0.513 176.339 176.870 -0.030 0.000 1.006 272 L CA -1.381 53.402 54.840 -0.094 0.000 0.818 272 L CB 2.095 44.125 42.059 -0.049 0.000 1.354 272 L HN 0.339 nan 8.230 nan 0.000 0.415 273 R N 0.361 120.909 120.500 0.081 0.000 2.930 273 R HA 0.370 4.721 4.340 0.018 0.000 0.257 273 R C -1.450 175.033 176.300 0.306 0.000 1.107 273 R CA -0.724 55.508 56.100 0.220 0.000 0.999 273 R CB 1.984 32.386 30.300 0.169 0.000 1.209 273 R HN 0.836 nan 8.270 nan 0.000 0.486 274 W N 3.133 124.560 121.300 0.211 0.000 2.469 274 W HA 0.046 4.717 4.660 0.018 0.000 0.321 274 W C -1.070 175.500 176.519 0.086 0.000 1.415 274 W CA 0.056 57.495 57.345 0.157 0.000 1.308 274 W CB 0.753 30.306 29.460 0.156 0.000 1.368 274 W HN 0.386 nan 8.180 nan 0.000 0.546 275 E N 7.397 127.274 120.200 -0.539 0.000 2.035 275 E HA 0.245 4.606 4.350 0.018 0.000 0.271 275 E C -1.846 174.001 176.600 -1.255 0.000 0.953 275 E CA -1.629 54.368 56.400 -0.672 0.000 0.777 275 E CB 0.708 30.222 29.700 -0.309 0.000 1.104 275 E HN 0.337 nan 8.360 nan 0.000 0.408 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.515 63.100 -0.975 0.000 0.800 276 P CB 0.000 31.426 31.700 -0.456 0.000 0.726