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 3hdi_1_B DATA FIRST_RESID 2 DATA SEQUENCE INTMTLDNGV RIITEKMSTV RSVSIGIWVG TGSRYESAEE NGISHFLEHM DATA SEQUENCE FFKGTNTRSA QEIAEFFDSI GGQVNAFTSK EYTCYYAKVL DDHAGQAIDT DATA SEQUENCE LSDMFFHSTF QKEELEKERK VVFEEIKMVD DTPDDIVHDL LSSATYGKHS DATA SEQUENCE LGYPILGTVE TLNSFNEGML RHYMDRFYTG DYVVISVAGN VHDELIDKIK DATA SEQUENCE ETFSQVKPTT YNYQGEKPMF LPNRIVRKKE TEQAHLCLGY PGLPIGDKDV DATA SEQUENCE YALVLLNNVL GGSMSSRLFQ DIREKRGLCY SVFSYHSSFR DSGMLTIYAG DATA SEQUENCE TGHDQLDDLV YSIQETTSAL AEKGLTEKEL ENGKEQLKGS LMLSLESTNS DATA SEQUENCE RMSRNGKNEL LLKKHRSLDE MIEQINAVQK QDVSRLAKIL LSASPSISLI DATA SEQUENCE NANGELPKAL IHLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.063 176.117 -0.090 0.000 1.063 2 I CA 0.000 61.224 61.300 -0.126 0.000 1.566 2 I CB 0.000 37.900 38.000 -0.166 0.000 1.214 3 N N 2.698 121.354 118.700 -0.073 0.000 2.426 3 N HA 0.408 5.151 4.740 0.005 0.000 0.275 3 N C -0.483 175.004 175.510 -0.039 0.000 1.019 3 N CA -0.124 52.902 53.050 -0.039 0.000 0.941 3 N CB 2.450 40.922 38.487 -0.024 0.000 1.123 3 N HN 0.600 nan 8.380 nan 0.000 0.486 4 T N 2.216 116.766 114.554 -0.007 0.000 2.786 4 T HA 0.637 4.990 4.350 0.005 0.000 0.283 4 T C -0.339 174.371 174.700 0.017 0.000 0.992 4 T CA -0.745 61.362 62.100 0.013 0.000 0.954 4 T CB 0.177 69.090 68.868 0.074 0.000 0.934 4 T HN 0.529 nan 8.240 nan 0.000 0.440 5 M N 2.886 122.494 119.600 0.014 0.000 2.572 5 M HA 0.779 5.262 4.480 0.005 0.000 0.299 5 M C -1.186 175.127 176.300 0.021 0.000 1.205 5 M CA -0.651 54.660 55.300 0.018 0.000 0.876 5 M CB 2.408 35.019 32.600 0.018 0.000 1.728 5 M HN 0.340 nan 8.290 nan 0.000 0.458 6 T N 2.835 117.403 114.554 0.024 0.000 2.841 6 T HA 0.660 5.013 4.350 0.005 0.000 0.283 6 T C -0.205 174.516 174.700 0.036 0.000 1.000 6 T CA -0.762 61.355 62.100 0.028 0.000 0.977 6 T CB 1.482 70.363 68.868 0.022 0.000 0.979 6 T HN 0.597 nan 8.240 nan 0.000 0.446 7 L N 1.526 122.778 121.223 0.048 0.000 2.448 7 L HA 0.434 4.777 4.340 0.005 0.000 0.258 7 L C 1.099 178.000 176.870 0.052 0.000 1.104 7 L CA -0.734 54.139 54.840 0.055 0.000 0.800 7 L CB 0.507 42.612 42.059 0.077 0.000 1.241 7 L HN 0.609 nan 8.230 nan 0.000 0.472 8 D N 0.045 120.476 120.400 0.051 0.000 2.117 8 D HA -0.169 4.474 4.640 0.005 0.000 0.197 8 D C 1.609 177.944 176.300 0.057 0.000 0.987 8 D CA 1.409 55.437 54.000 0.047 0.000 0.829 8 D CB -0.172 40.653 40.800 0.042 0.000 0.961 8 D HN 0.620 nan 8.370 nan 0.000 0.460 9 N N -0.195 118.550 118.700 0.074 0.000 2.443 9 N HA -0.055 4.688 4.740 0.005 0.000 0.184 9 N C 1.478 177.042 175.510 0.090 0.000 1.037 9 N CA 1.471 54.576 53.050 0.092 0.000 0.896 9 N CB -0.245 38.316 38.487 0.123 0.000 0.959 9 N HN 0.296 nan 8.380 nan 0.000 0.442 10 G N -1.135 107.710 108.800 0.075 0.000 2.278 10 G HA2 -0.237 3.726 3.960 0.005 0.000 0.210 10 G HA3 -0.237 3.726 3.960 0.005 0.000 0.210 10 G C 0.001 174.935 174.900 0.058 0.000 1.000 10 G CA 0.019 45.154 45.100 0.059 0.000 0.635 10 G HN 0.922 nan 8.290 nan 0.000 0.495 11 V N 0.191 120.156 119.914 0.085 0.000 2.673 11 V HA 0.683 4.806 4.120 0.005 0.000 0.303 11 V C 0.465 176.588 176.094 0.048 0.000 1.046 11 V CA -0.369 61.977 62.300 0.076 0.000 1.126 11 V CB 0.634 32.525 31.823 0.114 0.000 0.934 11 V HN 0.468 nan 8.190 nan 0.000 0.487 12 R N 4.999 125.514 120.500 0.023 0.000 2.474 12 R HA 0.695 5.038 4.340 0.005 0.000 0.295 12 R C -0.922 175.377 176.300 -0.002 0.000 0.980 12 R CA -0.840 55.268 56.100 0.013 0.000 0.934 12 R CB 1.651 31.954 30.300 0.006 0.000 1.101 12 R HN 0.660 nan 8.270 nan 0.000 0.469 13 I N 4.010 124.582 120.570 0.002 0.000 2.354 13 I HA 0.287 4.460 4.170 0.005 0.000 0.286 13 I C -0.395 175.711 176.117 -0.019 0.000 1.007 13 I CA -0.719 60.574 61.300 -0.012 0.000 1.167 13 I CB 1.222 39.227 38.000 0.007 0.000 1.320 13 I HN 0.544 nan 8.210 nan 0.000 0.458 14 I N 7.311 127.855 120.570 -0.044 0.000 2.362 14 I HA 0.453 4.626 4.170 0.005 0.000 0.289 14 I C -0.015 176.045 176.117 -0.096 0.000 0.994 14 I CA 0.015 61.265 61.300 -0.083 0.000 1.158 14 I CB 1.537 39.467 38.000 -0.116 0.000 1.315 14 I HN 0.725 nan 8.210 nan 0.000 0.451 15 T N 3.453 117.951 114.554 -0.094 0.000 2.901 15 T HA 0.659 5.012 4.350 0.005 0.000 0.293 15 T C -0.853 173.792 174.700 -0.092 0.000 1.084 15 T CA -0.768 61.287 62.100 -0.074 0.000 1.008 15 T CB 2.527 71.373 68.868 -0.038 0.000 1.170 15 T HN 0.638 nan 8.240 nan 0.000 0.509 16 E N 0.774 120.930 120.200 -0.074 0.000 2.367 16 E HA 0.259 4.612 4.350 0.005 0.000 0.292 16 E C -1.227 175.340 176.600 -0.055 0.000 0.900 16 E CA -0.761 55.595 56.400 -0.073 0.000 0.807 16 E CB 1.153 30.797 29.700 -0.093 0.000 1.337 16 E HN 0.423 nan 8.360 nan 0.000 0.394 17 K N 4.362 124.733 120.400 -0.049 0.000 2.298 17 K HA 0.373 4.696 4.320 0.005 0.000 0.280 17 K C -0.327 176.247 176.600 -0.042 0.000 1.032 17 K CA 0.069 56.327 56.287 -0.049 0.000 0.958 17 K CB 0.822 33.297 32.500 -0.042 0.000 0.978 17 K HN 0.646 nan 8.250 nan 0.000 0.472 18 M N 0.619 120.193 119.600 -0.043 0.000 2.724 18 M HA 0.188 4.671 4.480 0.005 0.000 0.310 18 M C 0.881 177.163 176.300 -0.030 0.000 1.217 18 M CA -0.444 54.837 55.300 -0.032 0.000 0.894 18 M CB 1.954 34.538 32.600 -0.027 0.000 1.719 18 M HN 0.477 nan 8.290 nan 0.000 0.479 19 S N -0.848 114.840 115.700 -0.020 0.000 2.603 19 S HA 0.092 4.565 4.470 0.005 0.000 0.232 19 S C 0.743 175.339 174.600 -0.007 0.000 1.016 19 S CA 0.270 58.462 58.200 -0.014 0.000 0.976 19 S CB 0.128 63.323 63.200 -0.009 0.000 0.921 19 S HN 0.845 nan 8.310 nan 0.000 0.516 20 T N 0.181 114.731 114.554 -0.007 0.000 3.266 20 T HA 0.503 4.856 4.350 0.005 0.000 0.278 20 T C -0.064 174.637 174.700 0.001 0.000 1.010 20 T CA -0.187 61.912 62.100 -0.001 0.000 0.909 20 T CB 0.043 68.910 68.868 -0.001 0.000 1.122 20 T HN 0.199 nan 8.240 nan 0.000 0.536 21 V N -1.985 117.928 119.914 -0.002 0.000 2.914 21 V HA 0.652 4.774 4.120 0.005 0.000 0.314 21 V C 0.673 176.769 176.094 0.004 0.000 1.084 21 V CA -1.334 60.968 62.300 0.003 0.000 0.963 21 V CB 2.348 34.171 31.823 0.000 0.000 1.025 21 V HN 0.067 nan 8.190 nan 0.000 0.432 22 R N 0.848 121.358 120.500 0.017 0.000 2.146 22 R HA 0.187 4.530 4.340 0.005 0.000 0.206 22 R C 1.409 177.729 176.300 0.033 0.000 1.049 22 R CA 0.976 57.094 56.100 0.029 0.000 1.029 22 R CB 0.291 30.614 30.300 0.038 0.000 0.949 22 R HN 0.948 nan 8.270 nan 0.000 0.471 23 S N 0.249 115.971 115.700 0.036 0.000 2.617 23 S HA 0.259 4.732 4.470 0.005 0.000 0.255 23 S C 0.158 174.779 174.600 0.035 0.000 1.318 23 S CA -0.628 57.602 58.200 0.049 0.000 0.978 23 S CB 1.433 64.665 63.200 0.053 0.000 0.961 23 S HN -0.004 nan 8.310 nan 0.000 0.582 24 V N -0.187 119.762 119.914 0.058 0.000 3.048 24 V HA 0.629 4.752 4.120 0.005 0.000 0.303 24 V C -1.322 174.828 176.094 0.092 0.000 1.214 24 V CA -0.523 61.810 62.300 0.054 0.000 0.984 24 V CB 2.364 34.217 31.823 0.050 0.000 1.054 24 V HN 1.064 nan 8.190 nan 0.000 0.430 25 S N 6.884 122.641 115.700 0.094 0.000 2.530 25 S HA 0.673 5.146 4.470 0.005 0.000 0.322 25 S C -0.767 173.926 174.600 0.155 0.000 1.085 25 S CA -0.484 57.800 58.200 0.141 0.000 1.096 25 S CB 1.015 64.297 63.200 0.137 0.000 0.988 25 S HN 0.554 nan 8.310 nan 0.000 0.466 26 I N 2.624 123.309 120.570 0.191 0.000 2.392 26 I HA 0.647 4.820 4.170 0.005 0.000 0.295 26 I C 0.723 176.986 176.117 0.243 0.000 0.985 26 I CA -0.655 60.758 61.300 0.187 0.000 1.221 26 I CB 0.831 38.943 38.000 0.186 0.000 1.366 26 I HN 0.730 nan 8.210 nan 0.000 0.467 27 G N 6.459 115.401 108.800 0.238 0.000 2.739 27 G HA2 0.660 4.623 3.960 0.005 0.000 0.291 27 G HA3 0.660 4.623 3.960 0.005 0.000 0.291 27 G C -1.006 174.007 174.900 0.188 0.000 1.478 27 G CA -0.376 44.888 45.100 0.273 0.000 1.062 27 G HN 0.440 nan 8.290 nan 0.000 0.532 28 I N 2.224 122.808 120.570 0.024 0.000 2.307 28 I HA 0.275 4.447 4.170 0.005 0.000 0.287 28 I C -0.630 175.450 176.117 -0.062 0.000 1.054 28 I CA -0.532 60.755 61.300 -0.021 0.000 1.218 28 I CB 0.689 38.680 38.000 -0.015 0.000 1.398 28 I HN 0.364 nan 8.210 nan 0.000 0.475 29 W N 5.939 127.227 121.300 -0.020 0.000 2.438 29 W HA 0.587 5.249 4.660 0.004 0.000 0.324 29 W C -0.550 175.958 176.519 -0.018 0.000 1.119 29 W CA -0.597 56.734 57.345 -0.023 0.000 1.221 29 W CB 1.184 30.596 29.460 -0.080 0.000 1.253 29 W HN 0.004 nan 8.180 nan 0.000 0.555 30 V N 2.210 122.208 119.914 0.141 0.000 2.532 30 V HA 0.325 4.448 4.120 0.005 0.000 0.294 30 V C 0.646 176.767 176.094 0.045 0.000 1.036 30 V CA -1.052 61.262 62.300 0.024 0.000 0.876 30 V CB 1.194 32.862 31.823 -0.257 0.000 1.012 30 V HN 0.841 nan 8.190 nan 0.000 0.432 31 G N 2.268 111.145 108.800 0.128 0.000 3.270 31 G HA2 0.115 4.078 3.960 0.005 0.000 0.207 31 G HA3 0.115 4.078 3.960 0.005 0.000 0.207 31 G C 0.458 175.246 174.900 -0.188 0.000 1.249 31 G CA 1.062 46.231 45.100 0.114 0.000 1.214 31 G HN 0.656 nan 8.290 nan 0.000 0.502 32 T N -1.617 112.736 114.554 -0.335 0.000 2.900 32 T HA 0.714 5.067 4.350 0.005 0.000 0.295 32 T C 0.170 174.706 174.700 -0.274 0.000 1.044 32 T CA 0.313 61.985 62.100 -0.713 0.000 0.995 32 T CB 1.833 70.117 68.868 -0.974 0.000 1.072 32 T HN 0.462 nan 8.240 nan 0.000 0.473 33 G N 0.824 109.555 108.800 -0.116 0.000 2.753 33 G HA2 0.419 4.382 3.960 0.005 0.000 0.303 33 G HA3 0.419 4.382 3.960 0.005 0.000 0.303 33 G C 1.075 176.006 174.900 0.052 0.000 1.242 33 G CA 0.374 45.464 45.100 -0.017 0.000 0.810 33 G HN 0.974 nan 8.290 nan 0.000 0.515 34 S N -0.438 115.282 115.700 0.034 0.000 2.400 34 S HA -0.180 4.293 4.470 0.005 0.000 0.232 34 S C 2.112 176.747 174.600 0.059 0.000 1.025 34 S CA 1.992 60.225 58.200 0.054 0.000 0.993 34 S CB -0.338 62.897 63.200 0.059 0.000 0.808 34 S HN 0.586 nan 8.310 nan 0.000 0.478 35 R N -0.289 120.225 120.500 0.023 0.000 2.081 35 R HA -0.088 4.255 4.340 0.005 0.000 0.235 35 R C 1.603 177.800 176.300 -0.171 0.000 1.131 35 R CA 1.659 57.697 56.100 -0.103 0.000 0.960 35 R CB -0.491 29.689 30.300 -0.200 0.000 0.856 35 R HN 0.607 nan 8.270 nan 0.000 0.436 36 Y N 1.088 121.269 120.300 -0.199 0.000 2.616 36 Y HA 0.033 4.585 4.550 0.005 0.000 0.296 36 Y C 0.649 176.519 175.900 -0.050 0.000 1.154 36 Y CA 0.386 58.242 58.100 -0.407 0.000 1.325 36 Y CB -0.071 37.800 38.460 -0.982 0.000 1.007 36 Y HN 0.135 nan 8.280 nan 0.000 0.542 37 E N 0.170 120.479 120.200 0.181 0.000 2.376 37 E HA 0.309 4.662 4.350 0.005 0.000 0.254 37 E C -0.005 176.761 176.600 0.276 0.000 1.213 37 E CA -0.120 56.433 56.400 0.256 0.000 0.945 37 E CB 0.672 30.452 29.700 0.135 0.000 1.057 37 E HN 0.089 nan 8.360 nan 0.000 0.479 38 S N -0.499 115.362 115.700 0.268 0.000 2.521 38 S HA 0.549 5.022 4.470 0.005 0.000 0.295 38 S C 0.722 175.436 174.600 0.191 0.000 1.098 38 S CA -0.342 58.011 58.200 0.255 0.000 0.999 38 S CB 1.787 65.130 63.200 0.239 0.000 1.034 38 S HN 0.683 nan 8.310 nan 0.000 0.483 39 A N 2.901 125.838 122.820 0.195 0.000 1.792 39 A HA -0.378 3.945 4.320 0.005 0.000 0.277 39 A C 2.153 179.703 177.584 -0.056 0.000 2.778 39 A CA 2.730 54.736 52.037 -0.052 0.000 0.839 39 A CB -1.635 17.377 19.000 0.020 0.000 0.828 39 A HN 1.078 nan 8.150 nan 0.000 0.533 40 E N 0.692 120.918 120.200 0.043 0.000 2.204 40 E HA -0.205 4.148 4.350 0.005 0.000 0.195 40 E C 1.210 177.919 176.600 0.180 0.000 0.990 40 E CA 1.474 57.920 56.400 0.076 0.000 0.821 40 E CB -0.622 29.132 29.700 0.089 0.000 0.750 40 E HN 0.968 nan 8.360 nan 0.000 0.477 41 E N 1.204 121.515 120.200 0.185 0.000 2.558 41 E HA 0.093 4.446 4.350 0.005 0.000 0.205 41 E C 0.101 176.807 176.600 0.177 0.000 1.006 41 E CA -0.455 56.065 56.400 0.201 0.000 0.961 41 E CB -0.434 29.298 29.700 0.053 0.000 1.044 41 E HN 0.148 nan 8.360 nan 0.000 0.465 42 N N 1.140 119.944 118.700 0.173 0.000 2.414 42 N HA -0.011 4.731 4.740 0.005 0.000 0.268 42 N C 0.659 176.309 175.510 0.234 0.000 1.286 42 N CA 1.013 54.124 53.050 0.102 0.000 0.896 42 N CB 0.259 38.676 38.487 -0.117 0.000 1.093 42 N HN 0.411 nan 8.380 nan 0.000 0.480 43 G N 3.414 112.312 108.800 0.163 0.000 2.218 43 G HA2 -0.259 3.704 3.960 0.005 0.000 0.216 43 G HA3 -0.259 3.704 3.960 0.005 0.000 0.216 43 G C 0.689 175.716 174.900 0.212 0.000 0.994 43 G CA 0.173 45.418 45.100 0.241 0.000 0.637 43 G HN 0.598 nan 8.290 nan 0.000 0.505 44 I N 2.119 122.575 120.570 -0.190 0.000 2.226 44 I HA -0.046 4.127 4.170 0.005 0.000 0.245 44 I C 2.655 178.482 176.117 -0.483 0.000 1.100 44 I CA 2.833 63.730 61.300 -0.673 0.000 1.374 44 I CB -0.269 37.079 38.000 -1.086 0.000 1.057 44 I HN 0.213 nan 8.210 nan 0.000 0.413 45 S N -0.251 115.158 115.700 -0.485 0.000 2.365 45 S HA -0.301 4.172 4.470 0.005 0.000 0.225 45 S C 2.100 176.638 174.600 -0.104 0.000 1.039 45 S CA 1.770 59.803 58.200 -0.277 0.000 1.033 45 S CB -0.761 62.353 63.200 -0.143 0.000 0.887 45 S HN 0.663 nan 8.310 nan 0.000 0.447 46 H N 0.127 119.148 119.070 -0.082 0.000 2.343 46 H HA 0.029 4.588 4.556 0.005 0.000 0.303 46 H C 2.051 177.435 175.328 0.093 0.000 1.068 46 H CA 1.348 57.400 56.048 0.006 0.000 1.359 46 H CB -0.562 29.244 29.762 0.072 0.000 1.402 46 H HN 0.458 nan 8.280 nan 0.000 0.515 47 F N 0.843 120.800 119.950 0.011 0.000 2.202 47 F HA -0.198 4.332 4.527 0.005 0.000 0.301 47 F C 2.350 178.045 175.800 -0.176 0.000 1.082 47 F CA 0.796 58.772 58.000 -0.040 0.000 1.313 47 F CB -0.120 38.924 39.000 0.073 0.000 1.024 47 F HN 0.188 nan 8.300 nan 0.000 0.495 48 L N 0.975 122.034 121.223 -0.275 0.000 2.027 48 L HA -0.188 4.155 4.340 0.005 0.000 0.206 48 L C 2.441 179.035 176.870 -0.459 0.000 1.074 48 L CA 2.105 56.672 54.840 -0.455 0.000 0.745 48 L CB -1.334 40.477 42.059 -0.413 0.000 0.898 48 L HN 0.321 nan 8.230 nan 0.000 0.433 49 E N -1.422 118.563 120.200 -0.358 0.000 2.171 49 E HA -0.295 4.058 4.350 0.005 0.000 0.197 49 E C 1.939 178.481 176.600 -0.098 0.000 0.997 49 E CA 1.487 57.742 56.400 -0.242 0.000 0.810 49 E CB -0.170 29.285 29.700 -0.408 0.000 0.738 49 E HN 0.675 nan 8.360 nan 0.000 0.467 50 H N -0.883 118.018 119.070 -0.283 0.000 2.403 50 H HA 0.003 4.562 4.556 0.005 0.000 0.298 50 H C 2.095 177.366 175.328 -0.096 0.000 1.059 50 H CA 1.083 57.004 56.048 -0.211 0.000 1.363 50 H CB 0.166 29.678 29.762 -0.417 0.000 1.410 50 H HN 0.237 nan 8.280 nan 0.000 0.528 51 M N -0.089 119.397 119.600 -0.191 0.000 2.296 51 M HA -0.102 4.381 4.480 0.005 0.000 0.265 51 M C 1.994 178.443 176.300 0.249 0.000 1.064 51 M CA 0.832 56.061 55.300 -0.119 0.000 1.109 51 M CB -1.241 31.060 32.600 -0.498 0.000 1.396 51 M HN 0.190 nan 8.290 nan 0.000 0.430 52 F N -1.073 118.888 119.950 0.018 0.000 2.449 52 F HA -0.213 4.316 4.527 0.004 0.000 0.299 52 F C 1.111 176.795 175.800 -0.193 0.000 1.092 52 F CA 0.360 58.312 58.000 -0.080 0.000 1.446 52 F CB -0.104 38.763 39.000 -0.222 0.000 1.084 52 F HN 0.036 nan 8.300 nan 0.000 0.567 53 F N -1.313 118.762 119.950 0.208 0.000 2.682 53 F HA 0.152 4.682 4.527 0.004 0.000 0.308 53 F C 1.324 177.195 175.800 0.118 0.000 1.093 53 F CA -0.098 57.996 58.000 0.158 0.000 1.244 53 F CB 0.040 39.111 39.000 0.118 0.000 1.052 53 F HN -0.360 nan 8.300 nan 0.000 0.573 54 K N 0.948 121.494 120.400 0.244 0.000 2.476 54 K HA 0.408 4.731 4.320 0.005 0.000 0.196 54 K C 0.632 177.308 176.600 0.127 0.000 1.025 54 K CA 0.388 56.776 56.287 0.167 0.000 1.138 54 K CB -0.256 32.320 32.500 0.127 0.000 0.860 54 K HN 0.281 nan 8.250 nan 0.000 0.515 55 G N 0.806 109.669 108.800 0.105 0.000 2.640 55 G HA2 -0.144 3.819 3.960 0.005 0.000 0.686 55 G HA3 -0.144 3.819 3.960 0.005 0.000 0.686 55 G C -0.224 174.680 174.900 0.008 0.000 1.229 55 G CA -0.401 44.732 45.100 0.055 0.000 0.796 55 G HN 0.151 nan 8.290 nan 0.000 0.654 56 T N -1.545 112.996 114.554 -0.021 0.000 2.676 56 T HA 0.608 4.961 4.350 0.005 0.000 0.269 56 T C 1.179 175.854 174.700 -0.042 0.000 0.952 56 T CA 0.200 62.269 62.100 -0.052 0.000 1.040 56 T CB 1.287 70.123 68.868 -0.054 0.000 1.352 56 T HN 0.439 nan 8.240 nan 0.000 0.554 57 N N -0.203 118.470 118.700 -0.046 0.000 2.250 57 N HA 0.067 4.810 4.740 0.005 0.000 0.181 57 N C 1.766 177.243 175.510 -0.054 0.000 1.017 57 N CA 1.186 54.203 53.050 -0.056 0.000 0.866 57 N CB -0.154 38.284 38.487 -0.081 0.000 0.985 57 N HN 0.584 nan 8.380 nan 0.000 0.429 58 T N 0.707 115.229 114.554 -0.054 0.000 2.770 58 T HA 0.024 4.377 4.350 0.005 0.000 0.258 58 T C 0.622 175.291 174.700 -0.052 0.000 1.039 58 T CA 0.924 62.989 62.100 -0.059 0.000 1.143 58 T CB 0.020 68.848 68.868 -0.066 0.000 0.866 58 T HN 0.317 nan 8.240 nan 0.000 0.428 59 R N 1.427 121.899 120.500 -0.047 0.000 2.686 59 R HA 0.678 5.021 4.340 0.005 0.000 0.286 59 R C -0.492 175.804 176.300 -0.007 0.000 0.969 59 R CA -0.767 55.312 56.100 -0.035 0.000 0.898 59 R CB 1.374 31.639 30.300 -0.059 0.000 1.183 59 R HN 0.154 nan 8.270 nan 0.000 0.456 60 S N 1.428 117.134 115.700 0.010 0.000 2.645 60 S HA 0.335 4.808 4.470 0.005 0.000 0.266 60 S C 1.417 176.055 174.600 0.064 0.000 1.258 60 S CA -0.301 57.919 58.200 0.033 0.000 0.990 60 S CB 1.515 64.734 63.200 0.031 0.000 0.967 60 S HN 0.798 nan 8.310 nan 0.000 0.556 61 A N 0.502 123.372 122.820 0.084 0.000 1.958 61 A HA -0.219 4.104 4.320 0.005 0.000 0.221 61 A C 2.282 179.944 177.584 0.129 0.000 1.178 61 A CA 2.094 54.206 52.037 0.125 0.000 0.642 61 A CB -1.224 17.848 19.000 0.120 0.000 0.816 61 A HN 0.960 nan 8.150 nan 0.000 0.453 62 Q N -0.585 119.270 119.800 0.093 0.000 2.123 62 Q HA -0.159 4.184 4.340 0.005 0.000 0.199 62 Q C 1.824 177.877 176.000 0.087 0.000 0.966 62 Q CA 1.410 57.264 55.803 0.085 0.000 0.845 62 Q CB -0.108 28.667 28.738 0.060 0.000 0.907 62 Q HN 0.801 nan 8.270 nan 0.000 0.439 63 E N 0.295 120.537 120.200 0.071 0.000 2.150 63 E HA -0.147 4.206 4.350 0.005 0.000 0.193 63 E C 1.984 178.637 176.600 0.089 0.000 0.985 63 E CA 0.903 57.338 56.400 0.059 0.000 0.814 63 E CB -0.006 29.708 29.700 0.022 0.000 0.752 63 E HN 0.459 nan 8.360 nan 0.000 0.466 64 I N 1.310 121.953 120.570 0.123 0.000 2.252 64 I HA -0.238 3.935 4.170 0.005 0.000 0.245 64 I C 2.580 178.883 176.117 0.310 0.000 1.102 64 I CA 0.908 62.327 61.300 0.198 0.000 1.385 64 I CB -0.300 37.865 38.000 0.276 0.000 1.064 64 I HN 0.077 nan 8.210 nan 0.000 0.414 65 A N 0.459 123.440 122.820 0.269 0.000 1.898 65 A HA -0.203 4.120 4.320 0.005 0.000 0.216 65 A C 2.172 179.858 177.584 0.169 0.000 1.181 65 A CA 1.514 53.700 52.037 0.249 0.000 0.620 65 A CB -0.526 18.571 19.000 0.163 0.000 0.819 65 A HN 0.422 nan 8.150 nan 0.000 0.442 66 E N -1.453 118.820 120.200 0.122 0.000 2.150 66 E HA -0.138 4.215 4.350 0.005 0.000 0.193 66 E C 1.678 178.314 176.600 0.061 0.000 0.985 66 E CA 1.120 57.566 56.400 0.077 0.000 0.814 66 E CB -0.217 29.522 29.700 0.065 0.000 0.752 66 E HN 0.718 nan 8.360 nan 0.000 0.466 67 F N 0.622 120.517 119.950 -0.092 0.000 2.098 67 F HA -0.144 4.386 4.527 0.006 0.000 0.294 67 F C 1.676 177.359 175.800 -0.195 0.000 1.107 67 F CA 1.231 59.103 58.000 -0.214 0.000 1.234 67 F CB -0.399 38.361 39.000 -0.399 0.000 1.002 67 F HN -0.110 nan 8.300 nan 0.000 0.472 68 F N 1.142 120.883 119.950 -0.350 0.000 2.216 68 F HA -0.143 4.387 4.527 0.004 0.000 0.300 68 F C 2.286 177.912 175.800 -0.289 0.000 1.085 68 F CA 1.537 59.285 58.000 -0.421 0.000 1.326 68 F CB -1.113 37.829 39.000 -0.097 0.000 1.027 68 F HN 0.011 nan 8.300 nan 0.000 0.497 69 D N -0.442 119.954 120.400 -0.006 0.000 2.144 69 D HA -0.132 4.511 4.640 0.005 0.000 0.200 69 D C 2.381 178.626 176.300 -0.091 0.000 0.978 69 D CA 1.612 55.598 54.000 -0.024 0.000 0.833 69 D CB -0.504 40.300 40.800 0.008 0.000 0.961 69 D HN 0.254 nan 8.370 nan 0.000 0.470 70 S N 0.269 115.877 115.700 -0.153 0.000 2.547 70 S HA -0.102 4.371 4.470 0.005 0.000 0.235 70 S C 1.422 175.867 174.600 -0.258 0.000 0.980 70 S CA 0.195 58.292 58.200 -0.171 0.000 0.941 70 S CB -0.685 62.426 63.200 -0.148 0.000 0.763 70 S HN 0.487 nan 8.310 nan 0.000 0.532 71 I N -3.633 116.752 120.570 -0.308 0.000 3.158 71 I HA 0.743 4.916 4.170 0.005 0.000 0.344 71 I C 0.984 177.034 176.117 -0.113 0.000 1.459 71 I CA -0.296 60.840 61.300 -0.273 0.000 0.956 71 I CB 0.077 37.835 38.000 -0.403 0.000 1.793 71 I HN 0.231 nan 8.210 nan 0.000 0.522 72 G N 1.702 110.458 108.800 -0.074 0.000 2.299 72 G HA2 -0.255 3.708 3.960 0.005 0.000 0.237 72 G HA3 -0.255 3.708 3.960 0.005 0.000 0.237 72 G C 1.202 176.087 174.900 -0.026 0.000 1.027 72 G CA -0.039 45.043 45.100 -0.030 0.000 0.619 72 G HN 1.675 nan 8.290 nan 0.000 0.513 73 G N -0.865 107.919 108.800 -0.027 0.000 2.159 73 G HA2 -0.246 3.717 3.960 0.005 0.000 0.256 73 G HA3 -0.246 3.717 3.960 0.005 0.000 0.256 73 G C 0.672 175.545 174.900 -0.044 0.000 0.977 73 G CA 1.182 46.272 45.100 -0.016 0.000 0.652 73 G HN 1.141 nan 8.290 nan 0.000 0.531 74 Q N -0.033 119.745 119.800 -0.038 0.000 2.319 74 Q HA 0.302 4.645 4.340 0.005 0.000 0.217 74 Q C 0.989 176.902 176.000 -0.144 0.000 0.924 74 Q CA 0.402 56.172 55.803 -0.055 0.000 0.964 74 Q CB -0.014 28.724 28.738 -0.000 0.000 1.025 74 Q HN 0.628 nan 8.270 nan 0.000 0.465 75 V N 0.444 120.217 119.914 -0.236 0.000 2.966 75 V HA 0.639 4.762 4.120 0.005 0.000 0.317 75 V C -0.239 175.560 176.094 -0.492 0.000 1.070 75 V CA -0.451 61.583 62.300 -0.443 0.000 1.008 75 V CB 2.076 33.440 31.823 -0.765 0.000 1.070 75 V HN 0.433 nan 8.190 nan 0.000 0.457 76 N N 1.273 119.597 118.700 -0.627 0.000 3.951 76 N HA 0.593 5.336 4.740 0.005 0.000 0.222 76 N C -1.727 173.515 175.510 -0.447 0.000 1.352 76 N CA 0.256 52.967 53.050 -0.565 0.000 0.852 76 N CB 1.862 40.028 38.487 -0.535 0.000 1.444 76 N HN 1.107 nan 8.380 nan 0.000 0.473 77 A N 0.650 123.337 122.820 -0.221 0.000 2.594 77 A HA 0.795 5.118 4.320 0.005 0.000 0.295 77 A C -1.728 175.842 177.584 -0.024 0.000 1.071 77 A CA -0.559 51.399 52.037 -0.132 0.000 0.685 77 A CB 0.921 19.805 19.000 -0.195 0.000 1.285 77 A HN 0.612 nan 8.150 nan 0.000 0.405 78 F N -1.345 118.452 119.950 -0.255 0.000 2.685 78 F HA 0.902 5.431 4.527 0.005 0.000 0.315 78 F C -0.556 175.116 175.800 -0.213 0.000 1.126 78 F CA -0.850 57.042 58.000 -0.180 0.000 0.950 78 F CB 1.323 40.282 39.000 -0.067 0.000 1.360 78 F HN 0.426 nan 8.300 nan 0.000 0.469 79 T N 1.053 115.569 114.554 -0.064 0.000 2.861 79 T HA 0.633 4.986 4.350 0.005 0.000 0.287 79 T C -0.810 173.837 174.700 -0.088 0.000 1.003 79 T CA -0.619 61.383 62.100 -0.163 0.000 0.977 79 T CB 1.707 70.562 68.868 -0.020 0.000 0.996 79 T HN 0.900 nan 8.240 nan 0.000 0.448 80 S N 0.600 116.126 115.700 -0.291 0.000 2.855 80 S HA 0.466 4.939 4.470 0.005 0.000 0.308 80 S C 0.951 175.463 174.600 -0.146 0.000 1.077 80 S CA -0.752 57.282 58.200 -0.278 0.000 0.896 80 S CB 1.147 63.889 63.200 -0.763 0.000 1.339 80 S HN 0.639 nan 8.310 nan 0.000 0.602 81 K N 0.268 120.645 120.400 -0.038 0.000 2.167 81 K HA 0.143 4.466 4.320 0.005 0.000 0.203 81 K C 0.571 177.230 176.600 0.098 0.000 1.052 81 K CA 0.935 57.242 56.287 0.034 0.000 0.956 81 K CB 0.005 32.532 32.500 0.045 0.000 0.735 81 K HN 0.544 nan 8.250 nan 0.000 0.451 82 E N -0.626 119.668 120.200 0.156 0.000 2.758 82 E HA 0.093 4.446 4.350 0.005 0.000 0.215 82 E C -1.184 175.622 176.600 0.342 0.000 0.985 82 E CA -0.294 56.323 56.400 0.360 0.000 1.102 82 E CB 0.677 30.667 29.700 0.483 0.000 1.042 82 E HN 0.200 nan 8.360 nan 0.000 0.480 83 Y N -3.327 117.034 120.300 0.101 0.000 2.661 83 Y HA 0.429 4.982 4.550 0.005 0.000 0.339 83 Y C -1.178 174.653 175.900 -0.115 0.000 1.186 83 Y CA -1.186 56.922 58.100 0.014 0.000 1.137 83 Y CB 0.675 39.219 38.460 0.141 0.000 1.354 83 Y HN -0.268 nan 8.280 nan 0.000 0.469 84 T N 2.009 116.547 114.554 -0.026 0.000 2.924 84 T HA 0.662 5.015 4.350 0.005 0.000 0.291 84 T C -1.462 172.916 174.700 -0.536 0.000 1.045 84 T CA -0.535 61.360 62.100 -0.341 0.000 1.015 84 T CB 1.673 70.386 68.868 -0.259 0.000 1.103 84 T HN 0.961 nan 8.240 nan 0.000 0.496 85 C N 2.662 121.334 119.300 -1.046 0.000 2.782 85 C HA 0.748 5.211 4.460 0.005 0.000 0.328 85 C C -2.111 172.331 174.990 -0.914 0.000 1.145 85 C CA -0.782 57.529 59.018 -1.178 0.000 1.358 85 C CB -0.037 26.597 27.740 -1.844 0.000 1.841 85 C HN 0.929 nan 8.230 nan 0.000 0.477 86 Y N 5.308 125.445 120.300 -0.272 0.000 2.338 86 Y HA 0.656 5.209 4.550 0.004 0.000 0.333 86 Y C -0.134 175.829 175.900 0.104 0.000 0.968 86 Y CA -0.496 57.608 58.100 0.006 0.000 1.123 86 Y CB 1.197 39.703 38.460 0.076 0.000 1.165 86 Y HN 0.772 nan 8.280 nan 0.000 0.452 87 Y N 0.368 120.701 120.300 0.056 0.000 2.655 87 Y HA 0.990 5.543 4.550 0.004 0.000 0.336 87 Y C -1.327 174.601 175.900 0.047 0.000 1.154 87 Y CA -2.156 55.980 58.100 0.060 0.000 1.055 87 Y CB 1.192 39.691 38.460 0.065 0.000 1.295 87 Y HN 0.668 nan 8.280 nan 0.000 0.465 88 A N 1.419 124.340 122.820 0.168 0.000 2.612 88 A HA 0.732 5.055 4.320 0.005 0.000 0.293 88 A C -1.928 175.759 177.584 0.171 0.000 1.075 88 A CA -1.079 51.002 52.037 0.074 0.000 0.680 88 A CB 2.088 21.158 19.000 0.116 0.000 1.279 88 A HN 0.816 nan 8.150 nan 0.000 0.411 89 K N 0.996 121.470 120.400 0.124 0.000 2.502 89 K HA 0.644 4.967 4.320 0.005 0.000 0.254 89 K C -1.237 175.428 176.600 0.107 0.000 0.947 89 K CA -0.451 55.911 56.287 0.126 0.000 0.834 89 K CB 1.472 34.039 32.500 0.113 0.000 1.112 89 K HN 1.086 nan 8.250 nan 0.000 0.427 90 V N 1.468 121.457 119.914 0.125 0.000 2.962 90 V HA 0.532 4.655 4.120 0.005 0.000 0.313 90 V C -0.369 175.806 176.094 0.136 0.000 1.099 90 V CA -1.336 61.044 62.300 0.134 0.000 0.971 90 V CB 1.542 33.473 31.823 0.180 0.000 1.028 90 V HN 0.639 nan 8.190 nan 0.000 0.430 91 L N 3.181 124.496 121.223 0.153 0.000 2.455 91 L HA 0.210 4.553 4.340 0.005 0.000 0.272 91 L C 1.743 178.691 176.870 0.131 0.000 1.174 91 L CA -0.076 54.842 54.840 0.130 0.000 0.869 91 L CB 0.541 42.684 42.059 0.139 0.000 1.130 91 L HN 1.030 nan 8.230 nan 0.000 0.474 92 D N 1.746 122.212 120.400 0.110 0.000 2.200 92 D HA -0.334 4.309 4.640 0.005 0.000 0.192 92 D C 1.129 177.495 176.300 0.110 0.000 1.008 92 D CA 2.090 56.177 54.000 0.145 0.000 0.872 92 D CB -0.565 40.368 40.800 0.221 0.000 0.923 92 D HN 0.811 nan 8.370 nan 0.000 0.447 93 D N -1.718 118.679 120.400 -0.005 0.000 2.403 93 D HA -0.180 4.463 4.640 0.005 0.000 0.227 93 D C 1.135 177.252 176.300 -0.305 0.000 0.995 93 D CA 0.883 54.782 54.000 -0.168 0.000 0.928 93 D CB -0.317 40.325 40.800 -0.263 0.000 0.887 93 D HN 0.411 nan 8.370 nan 0.000 0.529 94 H N -1.229 117.910 119.070 0.116 0.000 3.233 94 H HA 0.465 5.023 4.556 0.004 0.000 0.263 94 H C 1.774 177.212 175.328 0.183 0.000 1.168 94 H CA 0.344 56.480 56.048 0.145 0.000 1.159 94 H CB 0.644 30.482 29.762 0.126 0.000 1.593 94 H HN 0.259 nan 8.280 nan 0.000 0.580 95 A N 0.853 123.818 122.820 0.241 0.000 1.940 95 A HA -0.091 4.232 4.320 0.005 0.000 0.219 95 A C 2.610 180.322 177.584 0.214 0.000 1.176 95 A CA 1.748 53.920 52.037 0.224 0.000 0.631 95 A CB -0.906 18.203 19.000 0.183 0.000 0.814 95 A HN 0.407 nan 8.150 nan 0.000 0.446 96 G N -0.833 108.073 108.800 0.177 0.000 2.402 96 G HA2 -0.198 3.764 3.960 0.005 0.000 0.216 96 G HA3 -0.198 3.764 3.960 0.005 0.000 0.216 96 G C 1.584 176.566 174.900 0.136 0.000 1.162 96 G CA 0.921 46.103 45.100 0.137 0.000 0.777 96 G HN 0.654 nan 8.290 nan 0.000 0.539 97 Q N 0.311 120.216 119.800 0.176 0.000 2.119 97 Q HA 0.063 4.406 4.340 0.005 0.000 0.201 97 Q C 2.957 179.050 176.000 0.156 0.000 0.972 97 Q CA 1.085 56.954 55.803 0.110 0.000 0.847 97 Q CB -0.250 28.632 28.738 0.241 0.000 0.903 97 Q HN 0.467 nan 8.270 nan 0.000 0.433 98 A N 1.176 124.255 122.820 0.432 0.000 1.902 98 A HA -0.170 4.153 4.320 0.005 0.000 0.217 98 A C 2.039 179.834 177.584 0.352 0.000 1.181 98 A CA 1.055 53.413 52.037 0.534 0.000 0.623 98 A CB -0.431 18.842 19.000 0.455 0.000 0.818 98 A HN 0.252 nan 8.150 nan 0.000 0.443 99 I N 0.524 121.248 120.570 0.256 0.000 2.315 99 I HA -0.169 4.004 4.170 0.005 0.000 0.248 99 I C 1.589 177.805 176.117 0.164 0.000 1.117 99 I CA 1.468 62.909 61.300 0.235 0.000 1.404 99 I CB -1.192 36.939 38.000 0.218 0.000 1.071 99 I HN 0.327 nan 8.210 nan 0.000 0.419 100 D N 0.101 120.540 120.400 0.065 0.000 2.117 100 D HA -0.129 4.514 4.640 0.005 0.000 0.198 100 D C 2.108 178.370 176.300 -0.063 0.000 0.982 100 D CA 1.478 55.464 54.000 -0.023 0.000 0.828 100 D CB -0.227 40.519 40.800 -0.090 0.000 0.967 100 D HN 0.248 nan 8.370 nan 0.000 0.464 101 T N 1.353 115.825 114.554 -0.137 0.000 2.737 101 T HA -0.031 4.322 4.350 0.005 0.000 0.265 101 T C 2.241 176.970 174.700 0.048 0.000 1.038 101 T CA 0.440 62.443 62.100 -0.162 0.000 1.144 101 T CB -0.248 68.382 68.868 -0.398 0.000 0.866 101 T HN 0.100 nan 8.240 nan 0.000 0.434 102 L N 0.905 122.247 121.223 0.199 0.000 2.131 102 L HA -0.109 4.234 4.340 0.005 0.000 0.210 102 L C 2.807 179.770 176.870 0.155 0.000 1.092 102 L CA 0.876 55.845 54.840 0.215 0.000 0.759 102 L CB -0.565 41.671 42.059 0.294 0.000 0.903 102 L HN 0.257 nan 8.230 nan 0.000 0.435 103 S N -0.355 115.447 115.700 0.170 0.000 2.338 103 S HA -0.224 4.248 4.470 0.005 0.000 0.218 103 S C 1.608 176.283 174.600 0.126 0.000 1.032 103 S CA 1.496 59.793 58.200 0.162 0.000 0.999 103 S CB -0.343 62.881 63.200 0.040 0.000 0.905 103 S HN 0.446 nan 8.310 nan 0.000 0.439 104 D N 1.358 121.771 120.400 0.022 0.000 2.149 104 D HA -0.156 4.486 4.640 0.005 0.000 0.194 104 D C 1.884 178.094 176.300 -0.151 0.000 1.001 104 D CA 1.497 55.483 54.000 -0.024 0.000 0.849 104 D CB -0.229 40.563 40.800 -0.014 0.000 0.939 104 D HN 0.359 nan 8.370 nan 0.000 0.449 105 M N -1.191 118.284 119.600 -0.208 0.000 2.086 105 M HA -0.069 4.414 4.480 0.005 0.000 0.261 105 M C 2.050 177.816 176.300 -0.890 0.000 1.067 105 M CA 1.029 56.056 55.300 -0.455 0.000 1.116 105 M CB -0.389 31.964 32.600 -0.411 0.000 1.348 105 M HN 0.044 nan 8.290 nan 0.000 0.407 106 F N 0.331 119.790 119.950 -0.818 0.000 2.134 106 F HA -0.189 4.341 4.527 0.005 0.000 0.299 106 F C 1.517 176.793 175.800 -0.873 0.000 1.097 106 F CA 1.643 59.085 58.000 -0.931 0.000 1.264 106 F CB -0.022 38.635 39.000 -0.572 0.000 1.001 106 F HN -0.075 nan 8.300 nan 0.000 0.479 107 F N -1.223 118.499 119.950 -0.379 0.000 2.202 107 F HA 0.018 4.548 4.527 0.004 0.000 0.279 107 F C 1.803 177.269 175.800 -0.557 0.000 1.077 107 F CA 0.590 58.279 58.000 -0.520 0.000 1.193 107 F CB -0.931 37.595 39.000 -0.790 0.000 1.090 107 F HN -0.194 nan 8.300 nan 0.000 0.516 108 H N -0.170 118.887 119.070 -0.021 0.000 2.770 108 H HA 0.204 4.763 4.556 0.005 0.000 0.315 108 H C 0.002 175.188 175.328 -0.237 0.000 1.127 108 H CA -0.140 55.827 56.048 -0.135 0.000 1.155 108 H CB -0.505 29.199 29.762 -0.097 0.000 1.397 108 H HN -0.041 nan 8.280 nan 0.000 0.538 109 S N 2.062 117.567 115.700 -0.325 0.000 2.439 109 S HA 0.166 4.639 4.470 0.005 0.000 0.282 109 S C 0.525 174.796 174.600 -0.549 0.000 1.170 109 S CA -0.736 57.246 58.200 -0.363 0.000 1.054 109 S CB 0.151 63.091 63.200 -0.433 0.000 0.956 109 S HN 0.549 nan 8.310 nan 0.000 0.490 110 T N 3.046 117.402 114.554 -0.329 0.000 2.817 110 T HA 0.483 4.836 4.350 0.005 0.000 0.293 110 T C -0.337 174.262 174.700 -0.168 0.000 0.964 110 T CA -0.544 61.356 62.100 -0.333 0.000 1.085 110 T CB 0.217 69.004 68.868 -0.136 0.000 0.921 110 T HN 0.383 nan 8.240 nan 0.000 0.502 111 F N 1.708 121.658 119.950 0.000 0.000 2.611 111 F HA 0.389 4.919 4.527 0.005 0.000 0.321 111 F C 1.067 176.888 175.800 0.036 0.000 1.208 111 F CA -1.547 56.465 58.000 0.021 0.000 1.249 111 F CB -0.822 38.199 39.000 0.036 0.000 1.514 111 F HN 0.620 nan 8.300 nan 0.000 0.561 112 Q N 0.835 120.736 119.800 0.169 0.000 2.394 112 Q HA -0.095 4.248 4.340 0.005 0.000 0.303 112 Q C 1.884 177.960 176.000 0.126 0.000 1.117 112 Q CA 0.597 56.467 55.803 0.112 0.000 0.966 112 Q CB 0.826 29.609 28.738 0.076 0.000 1.275 112 Q HN 0.439 nan 8.270 nan 0.000 0.429 113 K N 1.514 121.971 120.400 0.095 0.000 2.097 113 K HA -0.190 4.133 4.320 0.005 0.000 0.205 113 K C 1.635 178.284 176.600 0.082 0.000 1.050 113 K CA 1.478 57.819 56.287 0.090 0.000 0.938 113 K CB 0.172 32.712 32.500 0.067 0.000 0.718 113 K HN 0.684 nan 8.250 nan 0.000 0.442 114 E N 0.679 120.921 120.200 0.070 0.000 2.031 114 E HA -0.229 4.124 4.350 0.005 0.000 0.193 114 E C 1.640 178.282 176.600 0.070 0.000 0.994 114 E CA 1.310 57.747 56.400 0.061 0.000 0.800 114 E CB -0.319 29.410 29.700 0.049 0.000 0.752 114 E HN 0.250 nan 8.360 nan 0.000 0.447 115 E N 1.417 121.665 120.200 0.081 0.000 2.028 115 E HA -0.026 4.327 4.350 0.005 0.000 0.191 115 E C 2.224 178.882 176.600 0.097 0.000 0.988 115 E CA 0.666 57.117 56.400 0.084 0.000 0.799 115 E CB -0.512 29.244 29.700 0.094 0.000 0.755 115 E HN 0.222 nan 8.360 nan 0.000 0.447 116 L N 0.651 121.952 121.223 0.131 0.000 2.261 116 L HA -0.240 4.103 4.340 0.005 0.000 0.216 116 L C 2.073 179.064 176.870 0.202 0.000 1.114 116 L CA 1.178 56.138 54.840 0.201 0.000 0.777 116 L CB 0.051 42.246 42.059 0.227 0.000 0.910 116 L HN 0.111 nan 8.230 nan 0.000 0.440 117 E N -0.167 120.102 120.200 0.115 0.000 2.033 117 E HA -0.167 4.186 4.350 0.005 0.000 0.189 117 E C 2.079 178.706 176.600 0.046 0.000 0.979 117 E CA 1.147 57.589 56.400 0.069 0.000 0.802 117 E CB 0.075 29.810 29.700 0.057 0.000 0.763 117 E HN 0.114 nan 8.360 nan 0.000 0.449 118 K N 0.431 120.862 120.400 0.051 0.000 2.148 118 K HA -0.128 4.195 4.320 0.005 0.000 0.204 118 K C 2.025 178.636 176.600 0.019 0.000 1.050 118 K CA 1.199 57.507 56.287 0.034 0.000 0.942 118 K CB -0.111 32.413 32.500 0.039 0.000 0.724 118 K HN 0.096 nan 8.250 nan 0.000 0.446 119 E N 1.207 121.433 120.200 0.042 0.000 2.274 119 E HA -0.110 4.243 4.350 0.005 0.000 0.194 119 E C 1.897 178.542 176.600 0.075 0.000 0.996 119 E CA 0.760 57.172 56.400 0.020 0.000 0.840 119 E CB -0.009 29.667 29.700 -0.040 0.000 0.772 119 E HN 0.158 nan 8.360 nan 0.000 0.491 120 R N 0.276 120.821 120.500 0.075 0.000 2.115 120 R HA -0.095 4.247 4.340 0.005 0.000 0.230 120 R C 1.797 177.672 176.300 -0.708 0.000 1.111 120 R CA 1.378 57.305 56.100 -0.289 0.000 0.976 120 R CB 0.049 30.077 30.300 -0.453 0.000 0.870 120 R HN 0.031 nan 8.270 nan 0.000 0.445 121 K N 0.185 120.396 120.400 -0.315 0.000 2.025 121 K HA -0.095 4.228 4.320 0.005 0.000 0.207 121 K C 2.040 178.611 176.600 -0.048 0.000 1.049 121 K CA 1.593 57.816 56.287 -0.105 0.000 0.933 121 K CB -0.193 32.329 32.500 0.036 0.000 0.714 121 K HN 0.184 nan 8.250 nan 0.000 0.438 122 V N -1.145 118.729 119.914 -0.067 0.000 2.568 122 V HA -0.169 3.954 4.120 0.005 0.000 0.253 122 V C 1.890 177.939 176.094 -0.075 0.000 1.072 122 V CA 1.540 63.810 62.300 -0.051 0.000 1.084 122 V CB -0.616 31.166 31.823 -0.068 0.000 0.676 122 V HN 0.012 nan 8.190 nan 0.000 0.469 123 V N -0.591 119.238 119.914 -0.141 0.000 2.951 123 V HA 0.010 4.133 4.120 0.005 0.000 0.255 123 V C 2.296 178.425 176.094 0.059 0.000 1.088 123 V CA 1.771 64.024 62.300 -0.077 0.000 1.109 123 V CB -0.774 31.027 31.823 -0.036 0.000 0.724 123 V HN 0.526 nan 8.190 nan 0.000 0.471 124 F N -0.092 119.844 119.950 -0.024 0.000 2.259 124 F HA -0.077 4.452 4.527 0.005 0.000 0.298 124 F C 2.605 178.387 175.800 -0.031 0.000 1.088 124 F CA 0.546 58.521 58.000 -0.041 0.000 1.358 124 F CB 0.143 39.116 39.000 -0.045 0.000 1.040 124 F HN 0.176 nan 8.300 nan 0.000 0.505 125 E N 0.479 120.778 120.200 0.166 0.000 2.076 125 E HA -0.198 4.155 4.350 0.005 0.000 0.190 125 E C 1.875 178.511 176.600 0.060 0.000 0.979 125 E CA 0.734 57.187 56.400 0.087 0.000 0.807 125 E CB -0.488 29.249 29.700 0.061 0.000 0.761 125 E HN 0.481 nan 8.360 nan 0.000 0.454 126 E N 0.674 120.905 120.200 0.052 0.000 2.118 126 E HA -0.166 4.187 4.350 0.005 0.000 0.195 126 E C 2.132 178.751 176.600 0.032 0.000 0.992 126 E CA 0.812 57.238 56.400 0.042 0.000 0.804 126 E CB -0.045 29.686 29.700 0.052 0.000 0.741 126 E HN 0.192 nan 8.360 nan 0.000 0.458 127 I N 0.464 121.062 120.570 0.047 0.000 2.202 127 I HA -0.243 3.930 4.170 0.005 0.000 0.242 127 I C 2.396 178.524 176.117 0.018 0.000 1.091 127 I CA 1.104 62.422 61.300 0.029 0.000 1.368 127 I CB -0.156 37.879 38.000 0.058 0.000 1.058 127 I HN 0.032 nan 8.210 nan 0.000 0.410 128 K N 0.311 120.726 120.400 0.025 0.000 2.147 128 K HA -0.179 4.144 4.320 0.005 0.000 0.205 128 K C 2.175 178.780 176.600 0.008 0.000 1.049 128 K CA 1.274 57.567 56.287 0.009 0.000 0.936 128 K CB -0.145 32.360 32.500 0.009 0.000 0.722 128 K HN 0.294 nan 8.250 nan 0.000 0.446 129 M N 1.245 120.853 119.600 0.014 0.000 2.159 129 M HA -0.138 4.345 4.480 0.005 0.000 0.263 129 M C 1.994 178.295 176.300 0.001 0.000 1.063 129 M CA 1.772 57.077 55.300 0.009 0.000 1.110 129 M CB -0.078 32.529 32.600 0.013 0.000 1.374 129 M HN 0.094 nan 8.290 nan 0.000 0.411 130 V N -2.674 117.241 119.914 0.001 0.000 2.871 130 V HA -0.133 3.990 4.120 0.005 0.000 0.256 130 V C 1.928 178.019 176.094 -0.004 0.000 1.082 130 V CA 1.972 64.269 62.300 -0.004 0.000 1.105 130 V CB -0.989 30.832 31.823 -0.004 0.000 0.713 130 V HN 0.434 nan 8.190 nan 0.000 0.473 131 D N 0.845 121.244 120.400 -0.002 0.000 2.144 131 D HA -0.179 4.464 4.640 0.005 0.000 0.200 131 D C 1.377 177.675 176.300 -0.003 0.000 0.978 131 D CA 1.597 55.596 54.000 -0.002 0.000 0.833 131 D CB 0.006 40.803 40.800 -0.004 0.000 0.961 131 D HN 0.494 nan 8.370 nan 0.000 0.470 132 D N -0.413 119.985 120.400 -0.003 0.000 2.363 132 D HA -0.006 4.637 4.640 0.005 0.000 0.226 132 D C -0.034 176.260 176.300 -0.010 0.000 1.020 132 D CA 0.510 54.510 54.000 -0.001 0.000 0.892 132 D CB 0.303 41.104 40.800 0.002 0.000 0.900 132 D HN 0.032 nan 8.370 nan 0.000 0.531 133 T N 2.388 116.929 114.554 -0.021 0.000 3.254 133 T HA 0.139 4.492 4.350 0.005 0.000 0.385 133 T C -1.646 173.008 174.700 -0.077 0.000 1.528 133 T CA -1.387 60.688 62.100 -0.041 0.000 1.212 133 T CB 1.947 70.795 68.868 -0.033 0.000 1.145 133 T HN 0.015 nan 8.240 nan 0.000 0.631 134 P HA -0.192 nan 4.420 nan 0.000 0.217 134 P C 0.817 177.897 177.300 -0.367 0.000 1.148 134 P CA 1.434 64.383 63.100 -0.251 0.000 0.828 134 P CB 0.178 31.680 31.700 -0.330 0.000 0.783 135 D N -1.353 118.825 120.400 -0.370 0.000 2.363 135 D HA -0.102 4.541 4.640 0.005 0.000 0.220 135 D C 1.449 177.723 176.300 -0.043 0.000 0.994 135 D CA 0.458 54.339 54.000 -0.198 0.000 0.890 135 D CB -0.495 40.249 40.800 -0.094 0.000 0.906 135 D HN 0.173 nan 8.370 nan 0.000 0.530 136 D N -0.312 120.079 120.400 -0.015 0.000 2.725 136 D HA 0.096 4.739 4.640 0.005 0.000 0.269 136 D C 1.693 178.056 176.300 0.106 0.000 1.018 136 D CA -0.047 53.974 54.000 0.034 0.000 0.956 136 D CB -0.001 40.782 40.800 -0.028 0.000 1.141 136 D HN 0.151 nan 8.370 nan 0.000 0.478 137 I N 0.289 120.892 120.570 0.056 0.000 2.493 137 I HA -0.119 4.054 4.170 0.005 0.000 0.254 137 I C 1.959 178.132 176.117 0.094 0.000 1.160 137 I CA 0.478 61.817 61.300 0.065 0.000 1.445 137 I CB 0.152 38.170 38.000 0.030 0.000 1.086 137 I HN 0.012 nan 8.210 nan 0.000 0.433 138 V N 0.962 120.932 119.914 0.093 0.000 2.720 138 V HA -0.306 3.817 4.120 0.005 0.000 0.256 138 V C 2.290 178.422 176.094 0.062 0.000 1.082 138 V CA 1.983 64.330 62.300 0.077 0.000 1.101 138 V CB -0.855 31.032 31.823 0.106 0.000 0.693 138 V HN 0.508 nan 8.190 nan 0.000 0.479 139 H N -0.347 118.792 119.070 0.115 0.000 2.395 139 H HA -0.079 4.480 4.556 0.005 0.000 0.299 139 H C 2.046 177.454 175.328 0.134 0.000 1.070 139 H CA 1.728 57.871 56.048 0.158 0.000 1.356 139 H CB 0.050 29.915 29.762 0.173 0.000 1.401 139 H HN 0.544 nan 8.280 nan 0.000 0.524 140 D N 0.799 121.327 120.400 0.214 0.000 2.123 140 D HA -0.074 4.569 4.640 0.005 0.000 0.200 140 D C 2.403 178.765 176.300 0.104 0.000 0.976 140 D CA 0.257 54.347 54.000 0.150 0.000 0.831 140 D CB -0.279 40.588 40.800 0.112 0.000 0.974 140 D HN 0.278 nan 8.370 nan 0.000 0.469 141 L N 0.389 121.659 121.223 0.078 0.000 2.187 141 L HA -0.157 4.186 4.340 0.005 0.000 0.213 141 L C 2.327 179.208 176.870 0.019 0.000 1.100 141 L CA 0.340 55.206 54.840 0.043 0.000 0.765 141 L CB -0.224 41.855 42.059 0.032 0.000 0.904 141 L HN 0.064 nan 8.230 nan 0.000 0.437 142 L N -0.997 120.243 121.223 0.028 0.000 2.072 142 L HA -0.099 4.244 4.340 0.005 0.000 0.205 142 L C 2.565 179.413 176.870 -0.036 0.000 1.079 142 L CA 1.589 56.418 54.840 -0.018 0.000 0.752 142 L CB -0.391 41.668 42.059 -0.000 0.000 0.906 142 L HN 0.014 nan 8.230 nan 0.000 0.436 143 S N -1.061 114.670 115.700 0.053 0.000 2.400 143 S HA -0.212 4.261 4.470 0.005 0.000 0.232 143 S C 2.124 176.749 174.600 0.041 0.000 1.025 143 S CA 1.428 59.680 58.200 0.086 0.000 0.993 143 S CB -0.415 62.900 63.200 0.190 0.000 0.808 143 S HN 0.603 nan 8.310 nan 0.000 0.478 144 S N 1.057 116.778 115.700 0.035 0.000 2.345 144 S HA -0.038 4.435 4.470 0.005 0.000 0.220 144 S C 2.167 176.740 174.600 -0.044 0.000 1.031 144 S CA 1.129 59.348 58.200 0.032 0.000 0.996 144 S CB -0.505 62.723 63.200 0.048 0.000 0.882 144 S HN 0.556 nan 8.310 nan 0.000 0.445 145 A N 0.646 123.409 122.820 -0.095 0.000 1.865 145 A HA -0.114 4.209 4.320 0.005 0.000 0.217 145 A C 2.358 179.768 177.584 -0.290 0.000 1.191 145 A CA 2.456 54.398 52.037 -0.158 0.000 0.623 145 A CB -1.686 17.217 19.000 -0.162 0.000 0.826 145 A HN 0.570 nan 8.150 nan 0.000 0.444 146 T N -1.321 112.965 114.554 -0.446 0.000 2.699 146 T HA -0.166 4.187 4.350 0.005 0.000 0.268 146 T C 1.048 175.270 174.700 -0.796 0.000 1.036 146 T CA 1.925 63.512 62.100 -0.855 0.000 1.147 146 T CB -0.388 67.835 68.868 -1.075 0.000 0.862 146 T HN 0.565 nan 8.240 nan 0.000 0.446 147 Y N 0.624 120.798 120.300 -0.210 0.000 2.607 147 Y HA 0.448 5.001 4.550 0.005 0.000 0.266 147 Y C 1.791 177.626 175.900 -0.108 0.000 1.178 147 Y CA -0.737 57.259 58.100 -0.174 0.000 1.226 147 Y CB -0.546 37.791 38.460 -0.206 0.000 1.144 147 Y HN 0.317 nan 8.280 nan 0.000 0.528 148 G N 1.468 110.268 108.800 0.000 0.000 2.699 148 G HA2 -0.424 3.539 3.960 0.005 0.000 0.347 148 G HA3 -0.424 3.539 3.960 0.005 0.000 0.347 148 G C 1.245 176.176 174.900 0.051 0.000 1.225 148 G CA 1.137 46.248 45.100 0.018 0.000 0.973 148 G HN 0.409 nan 8.290 nan 0.000 0.551 149 K N 0.905 121.337 120.400 0.052 0.000 2.399 149 K HA 0.134 4.457 4.320 0.005 0.000 0.204 149 K C 0.721 177.236 176.600 -0.142 0.000 1.023 149 K CA -0.257 56.064 56.287 0.057 0.000 1.127 149 K CB 0.349 32.921 32.500 0.120 0.000 0.856 149 K HN 0.613 nan 8.250 nan 0.000 0.514 150 H N 0.933 119.845 119.070 -0.263 0.000 2.607 150 H HA 0.028 4.587 4.556 0.005 0.000 0.367 150 H C 1.034 175.919 175.328 -0.739 0.000 1.181 150 H CA 0.582 56.419 56.048 -0.352 0.000 1.402 150 H CB 1.458 31.092 29.762 -0.213 0.000 1.474 150 H HN 0.082 nan 8.280 nan 0.000 0.596 151 S N 3.129 118.410 115.700 -0.698 0.000 2.469 151 S HA -0.138 4.335 4.470 0.005 0.000 0.238 151 S C 1.878 176.329 174.600 -0.248 0.000 0.998 151 S CA 0.521 58.367 58.200 -0.590 0.000 0.957 151 S CB -0.083 62.960 63.200 -0.262 0.000 0.764 151 S HN 0.482 nan 8.310 nan 0.000 0.514 152 L N 1.772 122.952 121.223 -0.072 0.000 2.395 152 L HA 0.310 4.653 4.340 0.005 0.000 0.218 152 L C 2.257 179.046 176.870 -0.135 0.000 1.130 152 L CA 1.051 55.649 54.840 -0.404 0.000 0.826 152 L CB -1.061 40.281 42.059 -1.195 0.000 0.941 152 L HN 0.505 nan 8.230 nan 0.000 0.451 153 G N -2.725 106.036 108.800 -0.065 0.000 2.796 153 G HA2 -0.066 3.896 3.960 0.005 0.000 0.210 153 G HA3 -0.066 3.896 3.960 0.005 0.000 0.210 153 G C 0.446 175.426 174.900 0.133 0.000 1.146 153 G CA -0.264 44.881 45.100 0.074 0.000 0.779 153 G HN 0.272 nan 8.290 nan 0.000 0.535 154 Y N 2.074 122.410 120.300 0.060 0.000 2.411 154 Y HA 0.199 4.752 4.550 0.005 0.000 0.333 154 Y C -1.463 174.457 175.900 0.032 0.000 1.186 154 Y CA -2.313 55.810 58.100 0.039 0.000 1.381 154 Y CB 0.725 39.203 38.460 0.031 0.000 1.273 154 Y HN 0.042 nan 8.280 nan 0.000 0.546 155 P HA -0.039 nan 4.420 nan 0.000 0.271 155 P C 0.553 177.896 177.300 0.070 0.000 1.216 155 P CA -0.070 63.089 63.100 0.099 0.000 0.776 155 P CB 1.171 32.904 31.700 0.054 0.000 0.881 156 I N 2.634 123.226 120.570 0.036 0.000 2.127 156 I HA -0.223 3.950 4.170 0.005 0.000 0.241 156 I C 2.256 178.338 176.117 -0.058 0.000 1.075 156 I CA 1.606 62.910 61.300 0.007 0.000 1.334 156 I CB -1.303 36.692 38.000 -0.008 0.000 1.040 156 I HN 0.380 nan 8.210 nan 0.000 0.405 157 L N 0.228 121.353 121.223 -0.164 0.000 2.549 157 L HA 0.036 4.379 4.340 0.005 0.000 0.229 157 L C 1.314 178.155 176.870 -0.049 0.000 1.158 157 L CA 0.535 55.213 54.840 -0.270 0.000 0.842 157 L CB -1.104 40.807 42.059 -0.248 0.000 0.952 157 L HN 0.515 nan 8.230 nan 0.000 0.452 158 G N 0.201 109.001 108.800 0.000 0.000 2.741 158 G HA2 -0.252 3.711 3.960 0.005 0.000 0.222 158 G HA3 -0.252 3.711 3.960 0.005 0.000 0.222 158 G C -0.019 174.865 174.900 -0.027 0.000 1.364 158 G CA -0.270 44.840 45.100 0.016 0.000 0.866 158 G HN 0.320 nan 8.290 nan 0.000 0.555 159 T N -3.249 111.262 114.554 -0.072 0.000 2.923 159 T HA 0.665 5.017 4.350 0.005 0.000 0.281 159 T C 1.470 176.113 174.700 -0.095 0.000 0.995 159 T CA 0.361 62.407 62.100 -0.090 0.000 0.985 159 T CB 1.644 70.436 68.868 -0.125 0.000 1.114 159 T HN 1.295 nan 8.240 nan 0.000 0.548 160 V N 0.830 120.676 119.914 -0.115 0.000 2.649 160 V HA 0.009 4.132 4.120 0.005 0.000 0.248 160 V C 2.531 178.522 176.094 -0.172 0.000 1.054 160 V CA 1.333 63.544 62.300 -0.148 0.000 1.073 160 V CB -1.062 30.547 31.823 -0.358 0.000 0.699 160 V HN 0.830 nan 8.190 nan 0.000 0.463 161 E N 1.160 121.252 120.200 -0.180 0.000 2.106 161 E HA -0.147 4.206 4.350 0.005 0.000 0.192 161 E C 2.360 178.819 176.600 -0.234 0.000 0.984 161 E CA 1.772 58.067 56.400 -0.175 0.000 0.806 161 E CB -0.634 28.982 29.700 -0.140 0.000 0.750 161 E HN 0.815 nan 8.360 nan 0.000 0.458 162 T N -0.471 113.904 114.554 -0.299 0.000 2.732 162 T HA -0.081 4.272 4.350 0.005 0.000 0.261 162 T C 2.026 176.051 174.700 -1.125 0.000 1.040 162 T CA 0.698 62.499 62.100 -0.498 0.000 1.145 162 T CB -0.575 68.090 68.868 -0.338 0.000 0.866 162 T HN 0.032 nan 8.240 nan 0.000 0.427 163 L N 1.559 122.196 121.223 -0.977 0.000 2.042 163 L HA -0.139 4.204 4.340 0.005 0.000 0.210 163 L C 2.710 179.154 176.870 -0.710 0.000 1.076 163 L CA 1.662 55.827 54.840 -1.127 0.000 0.749 163 L CB -0.877 40.905 42.059 -0.462 0.000 0.893 163 L HN 0.409 nan 8.230 nan 0.000 0.432 164 N N -0.942 117.584 118.700 -0.289 0.000 2.405 164 N HA -0.196 4.547 4.740 0.005 0.000 0.189 164 N C 1.537 176.947 175.510 -0.167 0.000 1.021 164 N CA 1.256 54.233 53.050 -0.122 0.000 0.891 164 N CB 0.056 38.499 38.487 -0.073 0.000 0.955 164 N HN 0.400 nan 8.380 nan 0.000 0.443 165 S N -0.969 114.573 115.700 -0.263 0.000 2.559 165 S HA 0.139 4.612 4.470 0.005 0.000 0.226 165 S C 0.316 174.943 174.600 0.045 0.000 1.030 165 S CA -0.673 57.469 58.200 -0.096 0.000 0.956 165 S CB -0.126 63.041 63.200 -0.055 0.000 0.900 165 S HN 0.108 nan 8.310 nan 0.000 0.510 166 F N 4.517 124.366 119.950 -0.168 0.000 2.546 166 F HA 0.177 4.706 4.527 0.005 0.000 0.388 166 F C 0.744 176.490 175.800 -0.091 0.000 1.051 166 F CA -0.562 57.334 58.000 -0.173 0.000 1.130 166 F CB 0.012 38.781 39.000 -0.384 0.000 1.044 166 F HN 0.387 nan 8.300 nan 0.000 0.553 167 N N 1.175 119.982 118.700 0.179 0.000 2.531 167 N HA 0.124 4.866 4.740 0.005 0.000 0.290 167 N C 0.483 176.086 175.510 0.154 0.000 1.257 167 N CA -0.978 52.157 53.050 0.141 0.000 0.863 167 N CB 0.471 39.022 38.487 0.106 0.000 1.320 167 N HN 0.506 nan 8.380 nan 0.000 0.538 168 E N -0.697 119.610 120.200 0.179 0.000 2.267 168 E HA -0.152 4.201 4.350 0.005 0.000 0.197 168 E C 1.403 178.127 176.600 0.207 0.000 0.998 168 E CA 1.342 57.894 56.400 0.252 0.000 0.830 168 E CB -0.537 29.315 29.700 0.254 0.000 0.751 168 E HN 0.779 nan 8.360 nan 0.000 0.491 169 G N 0.761 109.645 108.800 0.140 0.000 2.394 169 G HA2 -0.226 3.737 3.960 0.005 0.000 0.214 169 G HA3 -0.226 3.737 3.960 0.005 0.000 0.214 169 G C 1.542 176.519 174.900 0.128 0.000 1.176 169 G CA 0.584 45.752 45.100 0.113 0.000 0.786 169 G HN 0.172 nan 8.290 nan 0.000 0.533 170 M N -0.018 119.648 119.600 0.111 0.000 2.159 170 M HA 0.076 4.559 4.480 0.005 0.000 0.263 170 M C 2.544 178.891 176.300 0.079 0.000 1.063 170 M CA 0.906 56.267 55.300 0.102 0.000 1.110 170 M CB -0.313 32.327 32.600 0.066 0.000 1.374 170 M HN 0.168 nan 8.290 nan 0.000 0.411 171 L N -0.508 120.740 121.223 0.043 0.000 1.961 171 L HA -0.239 4.104 4.340 0.005 0.000 0.210 171 L C 2.575 179.521 176.870 0.127 0.000 1.072 171 L CA 1.574 56.410 54.840 -0.007 0.000 0.749 171 L CB -0.716 41.265 42.059 -0.130 0.000 0.889 171 L HN 0.247 nan 8.230 nan 0.000 0.432 172 R N -1.141 119.493 120.500 0.223 0.000 2.117 172 R HA -0.244 4.099 4.340 0.005 0.000 0.243 172 R C 2.318 178.695 176.300 0.128 0.000 1.143 172 R CA 1.680 57.896 56.100 0.193 0.000 0.968 172 R CB -0.683 29.722 30.300 0.175 0.000 0.863 172 R HN 0.401 nan 8.270 nan 0.000 0.444 173 H N -0.078 119.023 119.070 0.051 0.000 2.319 173 H HA -0.207 4.352 4.556 0.005 0.000 0.299 173 H C 1.828 177.140 175.328 -0.027 0.000 1.092 173 H CA 1.978 58.027 56.048 0.001 0.000 1.302 173 H CB -0.419 29.350 29.762 0.013 0.000 1.373 173 H HN 0.279 nan 8.280 nan 0.000 0.497 174 Y N 0.168 120.371 120.300 -0.162 0.000 2.089 174 Y HA -0.260 4.293 4.550 0.005 0.000 0.282 174 Y C 2.913 178.764 175.900 -0.082 0.000 1.139 174 Y CA 2.225 60.226 58.100 -0.165 0.000 1.123 174 Y CB -0.486 37.932 38.460 -0.070 0.000 0.980 174 Y HN 0.312 nan 8.280 nan 0.000 0.493 175 M N -0.005 119.653 119.600 0.098 0.000 2.106 175 M HA -0.260 4.223 4.480 0.005 0.000 0.259 175 M C 1.009 177.286 176.300 -0.039 0.000 1.068 175 M CA 2.299 57.600 55.300 0.003 0.000 1.100 175 M CB -0.288 32.235 32.600 -0.128 0.000 1.351 175 M HN 0.248 nan 8.290 nan 0.000 0.404 176 D N -0.200 120.149 120.400 -0.085 0.000 2.378 176 D HA -0.057 4.586 4.640 0.005 0.000 0.227 176 D C 1.751 177.941 176.300 -0.184 0.000 1.012 176 D CA 0.631 54.581 54.000 -0.084 0.000 0.905 176 D CB -0.029 40.745 40.800 -0.043 0.000 0.895 176 D HN 0.536 nan 8.370 nan 0.000 0.532 177 R N -0.823 119.444 120.500 -0.388 0.000 2.084 177 R HA 0.123 4.466 4.340 0.005 0.000 0.209 177 R C 1.891 177.809 176.300 -0.637 0.000 1.173 177 R CA 0.329 56.030 56.100 -0.665 0.000 1.053 177 R CB -0.213 29.307 30.300 -1.299 0.000 0.948 177 R HN 0.149 nan 8.270 nan 0.000 0.460 178 F N -0.596 119.079 119.950 -0.458 0.000 2.387 178 F HA 0.071 4.601 4.527 0.005 0.000 0.294 178 F C 0.817 176.432 175.800 -0.308 0.000 1.093 178 F CA 0.129 57.722 58.000 -0.678 0.000 1.420 178 F CB -0.027 38.405 39.000 -0.946 0.000 1.086 178 F HN -0.075 nan 8.300 nan 0.000 0.531 179 Y N 2.235 122.517 120.300 -0.030 0.000 3.096 179 Y HA 0.125 4.677 4.550 0.005 0.000 0.377 179 Y C 0.783 176.796 175.900 0.188 0.000 1.107 179 Y CA -0.603 57.556 58.100 0.098 0.000 2.045 179 Y CB -1.420 36.998 38.460 -0.071 0.000 2.203 179 Y HN -0.080 nan 8.280 nan 0.000 0.408 180 T N -4.983 109.757 114.554 0.311 0.000 2.916 180 T HA 0.521 4.874 4.350 0.005 0.000 0.292 180 T C 1.490 176.379 174.700 0.314 0.000 1.064 180 T CA -0.478 61.805 62.100 0.306 0.000 1.011 180 T CB 1.394 70.407 68.868 0.241 0.000 1.152 180 T HN 0.292 nan 8.240 nan 0.000 0.510 181 G N 1.069 110.014 108.800 0.242 0.000 2.816 181 G HA2 -0.368 3.595 3.960 0.005 0.000 0.229 181 G HA3 -0.368 3.595 3.960 0.005 0.000 0.229 181 G C 0.848 175.821 174.900 0.123 0.000 1.158 181 G CA 1.835 47.041 45.100 0.177 0.000 0.761 181 G HN 0.860 nan 8.290 nan 0.000 0.636 182 D N -0.895 119.556 120.400 0.084 0.000 2.309 182 D HA 0.005 4.648 4.640 0.005 0.000 0.212 182 D C 1.832 177.980 176.300 -0.253 0.000 0.968 182 D CA 0.761 54.702 54.000 -0.099 0.000 0.882 182 D CB -0.113 40.573 40.800 -0.190 0.000 0.918 182 D HN 0.592 nan 8.370 nan 0.000 0.503 183 Y N -0.402 119.933 120.300 0.060 0.000 2.524 183 Y HA 0.190 4.742 4.550 0.005 0.000 0.270 183 Y C 0.882 176.791 175.900 0.014 0.000 1.094 183 Y CA -0.172 57.939 58.100 0.018 0.000 1.276 183 Y CB 0.274 38.729 38.460 -0.008 0.000 1.130 183 Y HN -0.253 nan 8.280 nan 0.000 0.536 184 V N 1.573 121.594 119.914 0.178 0.000 2.686 184 V HA 0.248 4.371 4.120 0.005 0.000 0.295 184 V C -0.180 175.942 176.094 0.048 0.000 1.055 184 V CA -0.430 61.935 62.300 0.108 0.000 1.050 184 V CB 1.270 33.163 31.823 0.117 0.000 0.984 184 V HN -0.133 nan 8.190 nan 0.000 0.482 185 V N 5.794 125.725 119.914 0.028 0.000 2.610 185 V HA 0.317 4.440 4.120 0.005 0.000 0.288 185 V C -0.662 175.440 176.094 0.012 0.000 1.055 185 V CA -0.470 61.841 62.300 0.017 0.000 0.902 185 V CB 1.717 33.565 31.823 0.041 0.000 1.030 185 V HN 0.615 nan 8.190 nan 0.000 0.448 186 I N 3.344 123.851 120.570 -0.105 0.000 2.352 186 I HA 0.437 4.610 4.170 0.005 0.000 0.290 186 I C 0.576 176.678 176.117 -0.026 0.000 1.036 186 I CA 0.398 61.609 61.300 -0.148 0.000 1.336 186 I CB 1.364 39.156 38.000 -0.347 0.000 1.407 186 I HN 0.596 nan 8.210 nan 0.000 0.497 187 S N 6.090 121.838 115.700 0.080 0.000 2.473 187 S HA 0.760 5.233 4.470 0.005 0.000 0.307 187 S C -0.742 173.896 174.600 0.064 0.000 1.094 187 S CA -0.415 57.806 58.200 0.036 0.000 1.070 187 S CB 1.196 64.388 63.200 -0.014 0.000 1.019 187 S HN 0.325 nan 8.310 nan 0.000 0.480 188 V N 3.101 123.023 119.914 0.014 0.000 2.709 188 V HA 0.933 5.056 4.120 0.005 0.000 0.308 188 V C -0.230 175.863 176.094 -0.001 0.000 1.062 188 V CA -0.576 61.742 62.300 0.030 0.000 0.901 188 V CB 1.481 33.321 31.823 0.029 0.000 1.003 188 V HN 1.110 nan 8.190 nan 0.000 0.425 189 A N 2.581 125.409 122.820 0.013 0.000 2.520 189 A HA 1.026 5.349 4.320 0.005 0.000 0.298 189 A C 0.153 177.734 177.584 -0.005 0.000 1.051 189 A CA 0.177 52.208 52.037 -0.011 0.000 0.690 189 A CB 1.848 20.837 19.000 -0.017 0.000 1.281 189 A HN 2.227 nan 8.150 nan 0.000 0.402 190 G N 0.989 109.773 108.800 -0.026 0.000 2.456 190 G HA2 -0.153 3.810 3.960 0.005 0.000 0.204 190 G HA3 -0.153 3.810 3.960 0.005 0.000 0.204 190 G C 0.066 174.924 174.900 -0.071 0.000 1.193 190 G CA -0.038 45.044 45.100 -0.031 0.000 1.220 190 G HN 1.237 nan 8.290 nan 0.000 0.565 191 N N 0.959 119.602 118.700 -0.094 0.000 3.103 191 N HA 0.345 5.087 4.740 0.005 0.000 0.305 191 N C 0.247 175.542 175.510 -0.358 0.000 1.232 191 N CA -0.222 52.703 53.050 -0.208 0.000 1.190 191 N CB -0.111 38.277 38.487 -0.166 0.000 1.461 191 N HN 0.456 nan 8.380 nan 0.000 0.538 192 V N 3.196 122.967 119.914 -0.239 0.000 2.439 192 V HA 0.066 4.189 4.120 0.005 0.000 0.271 192 V C 0.407 176.377 176.094 -0.208 0.000 1.040 192 V CA -0.293 61.903 62.300 -0.174 0.000 1.002 192 V CB 0.150 31.931 31.823 -0.069 0.000 1.000 192 V HN 0.471 nan 8.190 nan 0.000 0.477 193 H N 3.063 122.149 119.070 0.028 0.000 2.472 193 H HA 0.272 4.831 4.556 0.004 0.000 0.335 193 H C 0.542 175.884 175.328 0.024 0.000 1.136 193 H CA -0.771 55.291 56.048 0.023 0.000 1.264 193 H CB 1.687 31.463 29.762 0.023 0.000 1.486 193 H HN 0.582 nan 8.280 nan 0.000 0.517 194 D N 1.947 122.439 120.400 0.153 0.000 2.178 194 D HA -0.127 4.516 4.640 0.005 0.000 0.201 194 D C 1.506 177.856 176.300 0.082 0.000 0.980 194 D CA 1.123 55.176 54.000 0.088 0.000 0.842 194 D CB 0.207 41.045 40.800 0.063 0.000 0.948 194 D HN 0.571 nan 8.370 nan 0.000 0.472 195 E N 0.238 120.491 120.200 0.088 0.000 2.118 195 E HA -0.137 4.216 4.350 0.005 0.000 0.195 195 E C 1.935 178.581 176.600 0.078 0.000 0.992 195 E CA 0.283 56.720 56.400 0.061 0.000 0.804 195 E CB -0.288 29.430 29.700 0.030 0.000 0.741 195 E HN 0.205 nan 8.360 nan 0.000 0.458 196 L N 0.196 121.487 121.223 0.113 0.000 2.056 196 L HA -0.099 4.244 4.340 0.005 0.000 0.207 196 L C 1.730 178.659 176.870 0.099 0.000 1.078 196 L CA 1.316 56.224 54.840 0.114 0.000 0.749 196 L CB -0.208 41.932 42.059 0.135 0.000 0.901 196 L HN 0.096 nan 8.230 nan 0.000 0.433 197 I N -0.061 120.560 120.570 0.085 0.000 2.286 197 I HA -0.253 3.920 4.170 0.005 0.000 0.248 197 I C 2.066 178.227 176.117 0.073 0.000 1.115 197 I CA 1.176 62.520 61.300 0.072 0.000 1.392 197 I CB -1.518 36.514 38.000 0.054 0.000 1.065 197 I HN 0.332 nan 8.210 nan 0.000 0.418 198 D N 0.730 121.168 120.400 0.064 0.000 2.144 198 D HA -0.187 4.456 4.640 0.005 0.000 0.200 198 D C 2.170 178.505 176.300 0.059 0.000 0.978 198 D CA 0.973 55.005 54.000 0.053 0.000 0.833 198 D CB -0.088 40.736 40.800 0.039 0.000 0.961 198 D HN 0.366 nan 8.370 nan 0.000 0.470 199 K N 0.709 121.149 120.400 0.067 0.000 2.147 199 K HA -0.079 4.244 4.320 0.005 0.000 0.205 199 K C 2.106 178.771 176.600 0.107 0.000 1.049 199 K CA 0.656 56.984 56.287 0.069 0.000 0.936 199 K CB -0.009 32.535 32.500 0.074 0.000 0.722 199 K HN 0.093 nan 8.250 nan 0.000 0.446 200 I N 0.888 121.548 120.570 0.149 0.000 2.233 200 I HA -0.228 3.945 4.170 0.005 0.000 0.243 200 I C 2.268 178.536 176.117 0.251 0.000 1.093 200 I CA 1.163 62.615 61.300 0.254 0.000 1.380 200 I CB -0.156 37.954 38.000 0.183 0.000 1.067 200 I HN 0.121 nan 8.210 nan 0.000 0.413 201 K N 0.559 121.048 120.400 0.147 0.000 2.063 201 K HA -0.246 4.077 4.320 0.005 0.000 0.208 201 K C 2.029 178.680 176.600 0.085 0.000 1.048 201 K CA 1.513 57.870 56.287 0.117 0.000 0.928 201 K CB -0.157 32.388 32.500 0.075 0.000 0.713 201 K HN 0.297 nan 8.250 nan 0.000 0.442 202 E N -0.108 120.123 120.200 0.051 0.000 2.347 202 E HA -0.106 4.247 4.350 0.005 0.000 0.196 202 E C 0.940 177.507 176.600 -0.055 0.000 1.008 202 E CA 0.962 57.362 56.400 0.001 0.000 0.852 202 E CB 0.324 30.019 29.700 -0.008 0.000 0.783 202 E HN 0.207 nan 8.360 nan 0.000 0.505 203 T N -0.474 114.048 114.554 -0.053 0.000 3.044 203 T HA 0.058 4.411 4.350 0.005 0.000 0.237 203 T C 0.725 175.227 174.700 -0.330 0.000 1.001 203 T CA 0.177 62.125 62.100 -0.252 0.000 1.160 203 T CB -0.140 68.562 68.868 -0.276 0.000 0.889 203 T HN 0.095 nan 8.240 nan 0.000 0.442 204 F N 2.656 122.665 119.950 0.100 0.000 2.695 204 F HA 0.184 4.714 4.527 0.005 0.000 0.301 204 F C 2.150 178.028 175.800 0.129 0.000 1.182 204 F CA -0.244 57.855 58.000 0.166 0.000 1.412 204 F CB -0.440 38.585 39.000 0.042 0.000 1.056 204 F HN 0.185 nan 8.300 nan 0.000 0.522 205 S N -1.510 114.269 115.700 0.131 0.000 2.483 205 S HA -0.106 4.367 4.470 0.005 0.000 0.221 205 S C 1.875 176.528 174.600 0.087 0.000 1.030 205 S CA 0.028 58.290 58.200 0.104 0.000 0.925 205 S CB -0.310 62.920 63.200 0.050 0.000 0.795 205 S HN 0.509 nan 8.310 nan 0.000 0.511 206 Q N 1.348 121.158 119.800 0.017 0.000 2.170 206 Q HA -0.004 4.339 4.340 0.005 0.000 0.203 206 Q C 0.845 176.977 176.000 0.221 0.000 0.976 206 Q CA 0.778 56.567 55.803 -0.022 0.000 0.858 206 Q CB -0.267 28.226 28.738 -0.409 0.000 0.907 206 Q HN 0.491 nan 8.270 nan 0.000 0.433 207 V N 2.420 122.599 119.914 0.441 0.000 2.617 207 V HA -0.050 4.072 4.120 0.005 0.000 0.304 207 V C -0.363 175.904 176.094 0.289 0.000 1.040 207 V CA 0.139 62.731 62.300 0.487 0.000 1.149 207 V CB 0.545 32.659 31.823 0.485 0.000 0.914 207 V HN 0.206 nan 8.190 nan 0.000 0.487 208 K N 7.459 128.011 120.400 0.253 0.000 2.326 208 K HA 0.355 4.678 4.320 0.005 0.000 0.275 208 K C -2.404 174.296 176.600 0.166 0.000 1.018 208 K CA -1.066 55.325 56.287 0.174 0.000 0.962 208 K CB 0.493 33.077 32.500 0.141 0.000 0.953 208 K HN 0.563 nan 8.250 nan 0.000 0.475 209 P HA -0.012 nan 4.420 nan 0.000 0.269 209 P C -0.893 176.483 177.300 0.127 0.000 1.215 209 P CA -0.061 63.111 63.100 0.120 0.000 0.780 209 P CB 0.523 32.277 31.700 0.091 0.000 0.898 210 T N 1.057 115.693 114.554 0.137 0.000 2.738 210 T HA 0.152 4.505 4.350 0.005 0.000 0.293 210 T C 1.451 176.226 174.700 0.125 0.000 0.913 210 T CA 0.172 62.369 62.100 0.162 0.000 1.103 210 T CB -0.076 68.920 68.868 0.212 0.000 0.880 210 T HN 0.520 nan 8.240 nan 0.000 0.526 211 T N 0.854 115.480 114.554 0.120 0.000 3.021 211 T HA 0.053 4.406 4.350 0.005 0.000 0.245 211 T C 0.781 175.552 174.700 0.118 0.000 1.028 211 T CA -0.244 61.916 62.100 0.100 0.000 1.139 211 T CB -0.498 68.423 68.868 0.088 0.000 0.884 211 T HN 0.460 nan 8.240 nan 0.000 0.457 212 Y N 3.182 123.475 120.300 -0.013 0.000 2.702 212 Y HA 0.317 4.870 4.550 0.005 0.000 0.336 212 Y C 0.277 176.199 175.900 0.037 0.000 1.235 212 Y CA -0.715 57.360 58.100 -0.043 0.000 1.492 212 Y CB 0.240 38.578 38.460 -0.202 0.000 1.308 212 Y HN 0.242 nan 8.280 nan 0.000 0.589 213 N N 6.010 124.328 118.700 -0.638 0.000 2.746 213 N HA 0.007 4.750 4.740 0.005 0.000 0.250 213 N C -1.684 173.505 175.510 -0.535 0.000 1.146 213 N CA -0.452 52.370 53.050 -0.379 0.000 0.828 213 N CB 0.012 38.383 38.487 -0.194 0.000 1.158 213 N HN 0.676 nan 8.380 nan 0.000 0.519 214 Y N 2.266 122.329 120.300 -0.396 0.000 2.721 214 Y HA -0.029 4.524 4.550 0.005 0.000 0.329 214 Y C 0.142 176.069 175.900 0.045 0.000 1.211 214 Y CA 0.647 58.730 58.100 -0.028 0.000 1.512 214 Y CB 0.490 39.296 38.460 0.576 0.000 1.249 214 Y HN 0.401 nan 8.280 nan 0.000 0.549 215 Q N 5.392 124.792 119.800 -0.667 0.000 2.339 215 Q HA 0.533 4.876 4.340 0.005 0.000 0.268 215 Q C -0.792 174.731 176.000 -0.795 0.000 1.027 215 Q CA -0.648 54.848 55.803 -0.511 0.000 0.759 215 Q CB 1.088 29.664 28.738 -0.270 0.000 1.244 215 Q HN 0.976 nan 8.270 nan 0.000 0.464 216 G N 2.503 110.920 108.800 -0.639 0.000 2.454 216 G HA2 0.461 4.424 3.960 0.005 0.000 0.329 216 G HA3 0.461 4.424 3.960 0.005 0.000 0.329 216 G C -0.926 173.896 174.900 -0.128 0.000 1.177 216 G CA -0.715 44.144 45.100 -0.401 0.000 0.951 216 G HN 0.736 nan 8.290 nan 0.000 0.485 217 E N 0.577 120.727 120.200 -0.083 0.000 2.349 217 E HA 0.467 4.820 4.350 0.005 0.000 0.262 217 E C -0.688 175.990 176.600 0.130 0.000 1.088 217 E CA -0.807 55.590 56.400 -0.005 0.000 0.899 217 E CB 1.037 30.709 29.700 -0.048 0.000 1.044 217 E HN 0.024 nan 8.360 nan 0.000 0.420 218 K N 2.412 122.883 120.400 0.118 0.000 2.185 218 K HA 0.342 4.665 4.320 0.005 0.000 0.269 218 K C -2.150 174.490 176.600 0.067 0.000 0.987 218 K CA -2.554 53.789 56.287 0.094 0.000 0.865 218 K CB 0.835 33.367 32.500 0.053 0.000 1.090 218 K HN 0.513 nan 8.250 nan 0.000 0.450 219 P HA 0.194 nan 4.420 nan 0.000 0.273 219 P C -0.713 176.581 177.300 -0.010 0.000 1.250 219 P CA -0.499 62.365 63.100 -0.393 0.000 0.793 219 P CB 0.628 31.741 31.700 -0.978 0.000 1.011 220 M N 0.997 120.662 119.600 0.109 0.000 2.324 220 M HA 0.388 4.871 4.480 0.005 0.000 0.288 220 M C -1.499 174.930 176.300 0.214 0.000 1.097 220 M CA -0.980 54.421 55.300 0.168 0.000 0.928 220 M CB 1.311 33.978 32.600 0.112 0.000 1.648 220 M HN 0.184 nan 8.290 nan 0.000 0.460 221 F N 5.438 125.427 119.950 0.065 0.000 2.504 221 F HA 0.547 5.077 4.527 0.005 0.000 0.369 221 F C -1.230 174.536 175.800 -0.057 0.000 1.082 221 F CA 0.217 58.190 58.000 -0.045 0.000 1.216 221 F CB 0.338 39.319 39.000 -0.033 0.000 1.108 221 F HN 0.481 nan 8.300 nan 0.000 0.554 222 L N 8.853 129.822 121.223 -0.423 0.000 2.349 222 L HA 0.379 4.722 4.340 0.005 0.000 0.278 222 L C -1.965 174.657 176.870 -0.413 0.000 0.996 222 L CA -1.893 52.798 54.840 -0.249 0.000 0.825 222 L CB 2.013 43.957 42.059 -0.191 0.000 1.243 222 L HN 0.459 nan 8.230 nan 0.000 0.412 223 P HA 0.044 nan 4.420 nan 0.000 0.237 223 P C -0.463 176.748 177.300 -0.148 0.000 1.723 223 P CA 0.064 63.094 63.100 -0.117 0.000 0.882 223 P CB -0.257 31.465 31.700 0.038 0.000 1.810 224 N N 1.545 120.119 118.700 -0.210 0.000 2.347 224 N HA 0.257 5.000 4.740 0.005 0.000 0.253 224 N C 0.417 175.842 175.510 -0.141 0.000 1.274 224 N CA -0.495 52.465 53.050 -0.150 0.000 0.941 224 N CB 0.531 38.930 38.487 -0.146 0.000 1.200 224 N HN 0.199 nan 8.380 nan 0.000 0.514 225 R N 0.235 120.676 120.500 -0.099 0.000 2.604 225 R HA 0.551 4.894 4.340 0.005 0.000 0.281 225 R C -1.654 174.609 176.300 -0.062 0.000 1.020 225 R CA -0.633 55.417 56.100 -0.084 0.000 0.899 225 R CB 0.990 31.248 30.300 -0.069 0.000 1.205 225 R HN 0.436 nan 8.270 nan 0.000 0.450 226 I N 2.414 122.951 120.570 -0.054 0.000 2.569 226 I HA 0.488 4.660 4.170 0.005 0.000 0.296 226 I C -0.798 175.305 176.117 -0.024 0.000 1.028 226 I CA -1.412 59.868 61.300 -0.034 0.000 1.082 226 I CB 2.569 40.554 38.000 -0.025 0.000 1.264 226 I HN 0.371 nan 8.210 nan 0.000 0.429 227 V N 5.910 125.814 119.914 -0.017 0.000 2.569 227 V HA 0.472 4.595 4.120 0.005 0.000 0.301 227 V C -0.399 175.693 176.094 -0.004 0.000 1.044 227 V CA -0.715 61.578 62.300 -0.010 0.000 0.874 227 V CB 2.015 33.827 31.823 -0.019 0.000 1.002 227 V HN 0.736 nan 8.190 nan 0.000 0.424 228 R N 3.795 124.300 120.500 0.009 0.000 2.494 228 R HA 0.523 4.866 4.340 0.005 0.000 0.305 228 R C -0.479 175.830 176.300 0.015 0.000 0.959 228 R CA -0.753 55.353 56.100 0.011 0.000 0.864 228 R CB 1.605 31.917 30.300 0.019 0.000 1.159 228 R HN 0.750 nan 8.270 nan 0.000 0.446 229 K N 4.440 124.842 120.400 0.003 0.000 2.312 229 K HA 0.142 4.465 4.320 0.005 0.000 0.287 229 K C -1.178 175.429 176.600 0.011 0.000 1.062 229 K CA -0.127 56.158 56.287 -0.003 0.000 0.934 229 K CB 0.756 33.245 32.500 -0.018 0.000 1.027 229 K HN 0.594 nan 8.250 nan 0.000 0.478 230 K N 3.640 124.056 120.400 0.028 0.000 2.535 230 K HA 0.044 4.367 4.320 0.005 0.000 0.251 230 K C -1.210 175.427 176.600 0.062 0.000 0.942 230 K CA -0.584 55.731 56.287 0.046 0.000 0.798 230 K CB 1.597 34.137 32.500 0.068 0.000 1.267 230 K HN 0.678 nan 8.250 nan 0.000 0.434 231 E N 3.687 123.918 120.200 0.051 0.000 2.037 231 E HA -0.007 4.346 4.350 0.005 0.000 0.253 231 E C -0.838 175.832 176.600 0.117 0.000 1.265 231 E CA 0.569 57.009 56.400 0.066 0.000 0.972 231 E CB 0.085 29.812 29.700 0.045 0.000 1.054 231 E HN 0.596 nan 8.360 nan 0.000 0.432 232 T N 0.684 115.357 114.554 0.199 0.000 2.888 232 T HA 0.325 4.678 4.350 0.005 0.000 0.288 232 T C 0.712 175.571 174.700 0.265 0.000 1.063 232 T CA -0.923 61.320 62.100 0.238 0.000 1.010 232 T CB 1.616 70.663 68.868 0.299 0.000 1.214 232 T HN 0.231 nan 8.240 nan 0.000 0.533 233 E N -0.088 120.138 120.200 0.044 0.000 2.201 233 E HA 0.129 4.482 4.350 0.005 0.000 0.193 233 E C 0.429 176.689 176.600 -0.567 0.000 0.957 233 E CA 0.584 56.894 56.400 -0.150 0.000 0.858 233 E CB 0.433 30.095 29.700 -0.063 0.000 0.816 233 E HN 0.602 nan 8.360 nan 0.000 0.475 234 Q N -0.316 119.225 119.800 -0.432 0.000 2.241 234 Q HA 0.611 4.954 4.340 0.005 0.000 0.262 234 Q C -0.959 174.709 176.000 -0.553 0.000 1.014 234 Q CA -0.660 54.808 55.803 -0.559 0.000 0.885 234 Q CB 2.218 30.692 28.738 -0.439 0.000 1.311 234 Q HN -0.015 nan 8.270 nan 0.000 0.461 235 A N 1.763 124.336 122.820 -0.412 0.000 2.260 235 A HA 0.410 4.733 4.320 0.005 0.000 0.314 235 A C -1.100 176.272 177.584 -0.354 0.000 1.257 235 A CA -0.590 51.355 52.037 -0.154 0.000 0.871 235 A CB 0.377 19.384 19.000 0.012 0.000 1.166 235 A HN 0.623 nan 8.150 nan 0.000 0.522 236 H N 2.698 121.800 119.070 0.055 0.000 2.556 236 H HA 0.417 4.976 4.556 0.005 0.000 0.310 236 H C -1.059 174.246 175.328 -0.038 0.000 1.057 236 H CA -0.317 55.762 56.048 0.052 0.000 1.264 236 H CB 1.606 31.499 29.762 0.218 0.000 1.404 236 H HN 0.538 nan 8.280 nan 0.000 0.462 237 L N 3.217 124.352 121.223 -0.148 0.000 2.329 237 L HA 0.419 4.762 4.340 0.005 0.000 0.279 237 L C -0.953 175.790 176.870 -0.212 0.000 1.014 237 L CA -0.343 54.397 54.840 -0.167 0.000 0.814 237 L CB 1.418 43.356 42.059 -0.201 0.000 1.257 237 L HN 0.635 nan 8.230 nan 0.000 0.424 238 C N 5.284 124.515 119.300 -0.115 0.000 2.482 238 C HA 0.647 5.110 4.460 0.005 0.000 0.317 238 C C -0.710 174.221 174.990 -0.098 0.000 1.197 238 C CA -0.931 58.022 59.018 -0.108 0.000 1.432 238 C CB 1.173 28.847 27.740 -0.109 0.000 2.062 238 C HN 0.700 nan 8.230 nan 0.000 0.471 239 L N 3.713 124.889 121.223 -0.079 0.000 2.376 239 L HA 0.653 4.996 4.340 0.005 0.000 0.275 239 L C 0.462 177.302 176.870 -0.050 0.000 0.987 239 L CA -0.106 54.680 54.840 -0.090 0.000 0.828 239 L CB 1.542 43.581 42.059 -0.033 0.000 1.249 239 L HN 0.835 nan 8.230 nan 0.000 0.409 240 G N 1.783 110.515 108.800 -0.115 0.000 2.400 240 G HA2 0.670 4.633 3.960 0.005 0.000 0.333 240 G HA3 0.670 4.633 3.960 0.005 0.000 0.333 240 G C -1.608 173.318 174.900 0.044 0.000 1.143 240 G CA -0.155 44.968 45.100 0.038 0.000 0.914 240 G HN 0.349 nan 8.290 nan 0.000 0.480 241 Y N 0.245 120.633 120.300 0.147 0.000 2.634 241 Y HA 0.489 5.042 4.550 0.005 0.000 0.340 241 Y C -2.217 173.489 175.900 -0.323 0.000 1.058 241 Y CA -2.217 55.840 58.100 -0.072 0.000 1.081 241 Y CB 2.026 40.427 38.460 -0.100 0.000 1.295 241 Y HN 0.328 nan 8.280 nan 0.000 0.487 242 P HA 0.207 nan 4.420 nan 0.000 0.269 242 P C -0.255 176.977 177.300 -0.114 0.000 1.209 242 P CA 0.335 63.156 63.100 -0.465 0.000 0.776 242 P CB 0.857 32.267 31.700 -0.483 0.000 0.876 243 G N 1.690 110.479 108.800 -0.018 0.000 3.286 243 G HA2 0.749 4.712 3.960 0.005 0.000 0.166 243 G HA3 0.749 4.712 3.960 0.005 0.000 0.166 243 G C -1.303 173.602 174.900 0.008 0.000 1.155 243 G CA -0.577 44.532 45.100 0.016 0.000 0.871 243 G HN 0.405 nan 8.290 nan 0.000 0.637 244 L N 0.177 121.409 121.223 0.014 0.000 2.465 244 L HA 0.420 4.763 4.340 0.005 0.000 0.257 244 L C -2.678 174.200 176.870 0.015 0.000 0.988 244 L CA -1.803 53.039 54.840 0.004 0.000 0.827 244 L CB 3.011 45.049 42.059 -0.034 0.000 1.397 244 L HN 0.239 nan 8.230 nan 0.000 0.410 245 P HA 0.146 nan 4.420 nan 0.000 0.272 245 P C 0.675 177.977 177.300 0.003 0.000 1.230 245 P CA -0.492 62.631 63.100 0.040 0.000 0.788 245 P CB 0.511 32.240 31.700 0.049 0.000 0.949 246 I N 0.242 120.820 120.570 0.013 0.000 2.113 246 I HA -0.187 3.986 4.170 0.005 0.000 0.242 246 I C 1.590 177.681 176.117 -0.044 0.000 1.057 246 I CA 2.181 63.475 61.300 -0.010 0.000 1.314 246 I CB -2.120 35.894 38.000 0.025 0.000 1.022 246 I HN 0.383 nan 8.210 nan 0.000 0.408 247 G N 1.280 110.063 108.800 -0.029 0.000 3.959 247 G HA2 0.093 4.056 3.960 0.005 0.000 0.298 247 G HA3 0.093 4.056 3.960 0.005 0.000 0.298 247 G C -0.050 174.827 174.900 -0.039 0.000 1.211 247 G CA -0.231 44.840 45.100 -0.047 0.000 1.001 247 G HN 0.455 nan 8.290 nan 0.000 0.561 248 D N 0.374 120.748 120.400 -0.042 0.000 2.368 248 D HA 0.034 4.677 4.640 0.005 0.000 0.240 248 D C 1.302 177.580 176.300 -0.036 0.000 1.169 248 D CA -0.159 53.822 54.000 -0.031 0.000 0.906 248 D CB 1.123 41.906 40.800 -0.029 0.000 1.187 248 D HN 0.078 nan 8.370 nan 0.000 0.435 249 K N 0.745 121.134 120.400 -0.018 0.000 2.044 249 K HA -0.178 4.145 4.320 0.005 0.000 0.210 249 K C 0.285 176.883 176.600 -0.004 0.000 1.049 249 K CA 1.515 57.797 56.287 -0.007 0.000 0.927 249 K CB 0.159 32.658 32.500 -0.003 0.000 0.713 249 K HN 0.389 nan 8.250 nan 0.000 0.443 250 D N 0.692 121.082 120.400 -0.017 0.000 2.738 250 D HA 0.006 4.649 4.640 0.005 0.000 0.246 250 D C 1.320 177.591 176.300 -0.048 0.000 1.270 250 D CA 0.086 54.078 54.000 -0.013 0.000 0.833 250 D CB 0.716 41.508 40.800 -0.013 0.000 1.040 250 D HN 0.114 nan 8.370 nan 0.000 0.487 251 V N -1.484 118.370 119.914 -0.099 0.000 2.287 251 V HA -0.317 3.805 4.120 0.005 0.000 0.248 251 V C 1.941 177.904 176.094 -0.218 0.000 1.053 251 V CA 1.223 63.398 62.300 -0.207 0.000 1.027 251 V CB -1.212 30.425 31.823 -0.310 0.000 0.646 251 V HN 0.108 nan 8.190 nan 0.000 0.447 252 Y N 1.582 121.831 120.300 -0.084 0.000 2.274 252 Y HA 0.061 4.614 4.550 0.005 0.000 0.290 252 Y C 2.781 178.634 175.900 -0.077 0.000 1.145 252 Y CA 1.162 59.216 58.100 -0.077 0.000 1.203 252 Y CB -0.976 37.454 38.460 -0.049 0.000 0.984 252 Y HN 0.311 nan 8.280 nan 0.000 0.533 253 A N -0.766 122.099 122.820 0.075 0.000 1.969 253 A HA -0.117 4.206 4.320 0.005 0.000 0.218 253 A C 2.137 179.705 177.584 -0.026 0.000 1.169 253 A CA 1.277 53.327 52.037 0.022 0.000 0.635 253 A CB -0.820 18.184 19.000 0.006 0.000 0.810 253 A HN 0.392 nan 8.150 nan 0.000 0.445 254 L N -0.200 120.975 121.223 -0.080 0.000 2.109 254 L HA -0.039 4.304 4.340 0.005 0.000 0.207 254 L C 2.331 179.101 176.870 -0.167 0.000 1.086 254 L CA 1.607 56.365 54.840 -0.137 0.000 0.760 254 L CB -0.491 41.445 42.059 -0.205 0.000 0.910 254 L HN 0.140 nan 8.230 nan 0.000 0.437 255 V N -0.337 119.462 119.914 -0.191 0.000 2.295 255 V HA -0.307 3.816 4.120 0.005 0.000 0.246 255 V C 2.566 178.668 176.094 0.014 0.000 1.049 255 V CA 2.069 64.302 62.300 -0.111 0.000 1.024 255 V CB -0.591 31.225 31.823 -0.011 0.000 0.648 255 V HN 0.408 nan 8.190 nan 0.000 0.447 256 L N -0.840 120.399 121.223 0.027 0.000 2.083 256 L HA -0.171 4.172 4.340 0.005 0.000 0.209 256 L C 2.418 179.297 176.870 0.015 0.000 1.083 256 L CA 1.146 56.003 54.840 0.029 0.000 0.752 256 L CB -0.510 41.564 42.059 0.024 0.000 0.899 256 L HN 0.351 nan 8.230 nan 0.000 0.433 257 L N 0.452 121.673 121.223 -0.004 0.000 2.017 257 L HA -0.227 4.116 4.340 0.005 0.000 0.208 257 L C 2.169 179.042 176.870 0.005 0.000 1.073 257 L CA 2.030 56.862 54.840 -0.013 0.000 0.745 257 L CB -0.801 41.236 42.059 -0.037 0.000 0.894 257 L HN 0.265 nan 8.230 nan 0.000 0.432 258 N N -0.355 118.361 118.700 0.026 0.000 2.205 258 N HA -0.266 4.477 4.740 0.005 0.000 0.186 258 N C 1.758 177.324 175.510 0.094 0.000 1.015 258 N CA 1.669 54.766 53.050 0.078 0.000 0.862 258 N CB -0.326 38.262 38.487 0.167 0.000 0.986 258 N HN 0.492 nan 8.380 nan 0.000 0.429 259 N N -0.888 117.860 118.700 0.079 0.000 2.120 259 N HA -0.076 4.667 4.740 0.005 0.000 0.188 259 N C 1.333 176.876 175.510 0.056 0.000 1.024 259 N CA 1.228 54.321 53.050 0.072 0.000 0.852 259 N CB -0.018 38.502 38.487 0.055 0.000 1.003 259 N HN 0.086 nan 8.380 nan 0.000 0.424 260 V N 0.339 120.276 119.914 0.038 0.000 2.591 260 V HA -0.063 4.060 4.120 0.005 0.000 0.249 260 V C 2.030 178.144 176.094 0.033 0.000 1.053 260 V CA 0.732 63.050 62.300 0.029 0.000 1.068 260 V CB -0.437 31.392 31.823 0.011 0.000 0.689 260 V HN 0.308 nan 8.190 nan 0.000 0.462 261 L N 1.494 122.734 121.223 0.029 0.000 1.950 261 L HA 0.095 4.438 4.340 0.005 0.000 0.210 261 L C 1.693 178.600 176.870 0.062 0.000 1.079 261 L CA 2.708 57.559 54.840 0.018 0.000 0.754 261 L CB -0.861 41.191 42.059 -0.012 0.000 0.889 261 L HN 0.293 nan 8.230 nan 0.000 0.433 262 G N -2.656 106.207 108.800 0.107 0.000 4.750 262 G HA2 0.213 4.176 3.960 0.005 0.000 0.266 262 G HA3 0.213 4.176 3.960 0.005 0.000 0.266 262 G C 0.886 175.927 174.900 0.236 0.000 1.000 262 G CA 0.204 45.410 45.100 0.176 0.000 0.776 262 G HN 0.623 nan 8.290 nan 0.000 0.357 263 G N 0.641 109.550 108.800 0.181 0.000 2.920 263 G HA2 0.392 4.355 3.960 0.005 0.000 0.208 263 G HA3 0.392 4.355 3.960 0.005 0.000 0.208 263 G C 0.653 175.623 174.900 0.116 0.000 1.159 263 G CA 1.020 46.229 45.100 0.181 0.000 0.784 263 G HN 1.137 nan 8.290 nan 0.000 0.535 264 S N -2.387 113.364 115.700 0.085 0.000 2.636 264 S HA 0.407 4.880 4.470 0.005 0.000 0.268 264 S C 0.886 175.413 174.600 -0.121 0.000 1.159 264 S CA -0.662 57.527 58.200 -0.018 0.000 0.815 264 S CB 0.869 64.055 63.200 -0.023 0.000 1.130 264 S HN -0.119 nan 8.310 nan 0.000 0.471 265 M N 1.734 121.145 119.600 -0.316 0.000 2.082 265 M HA -0.125 4.358 4.480 0.005 0.000 0.258 265 M C 1.948 178.059 176.300 -0.315 0.000 1.069 265 M CA 2.336 57.237 55.300 -0.664 0.000 1.102 265 M CB -0.619 31.681 32.600 -0.500 0.000 1.336 265 M HN 0.911 nan 8.290 nan 0.000 0.404 266 S N -0.406 115.226 115.700 -0.114 0.000 2.710 266 S HA 0.088 4.561 4.470 0.005 0.000 0.224 266 S C 0.640 175.271 174.600 0.052 0.000 0.948 266 S CA -0.249 57.949 58.200 -0.004 0.000 0.949 266 S CB -0.787 62.405 63.200 -0.013 0.000 0.778 266 S HN 0.408 nan 8.310 nan 0.000 0.498 267 S N 1.379 117.130 115.700 0.086 0.000 2.585 267 S HA 0.382 4.855 4.470 0.005 0.000 0.273 267 S C 1.309 175.982 174.600 0.123 0.000 1.339 267 S CA -0.953 57.309 58.200 0.104 0.000 1.028 267 S CB 0.820 64.097 63.200 0.129 0.000 0.906 267 S HN 0.239 nan 8.310 nan 0.000 0.528 268 R N 0.404 120.950 120.500 0.077 0.000 2.096 268 R HA -0.088 4.255 4.340 0.005 0.000 0.240 268 R C 1.966 178.305 176.300 0.066 0.000 1.139 268 R CA 1.014 57.148 56.100 0.056 0.000 0.952 268 R CB -1.490 28.824 30.300 0.024 0.000 0.854 268 R HN 0.573 nan 8.270 nan 0.000 0.436 269 L N -0.152 121.116 121.223 0.075 0.000 2.017 269 L HA -0.135 4.208 4.340 0.005 0.000 0.208 269 L C 2.323 179.231 176.870 0.063 0.000 1.073 269 L CA 1.437 56.312 54.840 0.058 0.000 0.745 269 L CB -1.255 40.844 42.059 0.067 0.000 0.894 269 L HN 0.049 nan 8.230 nan 0.000 0.432 270 F N 0.413 120.385 119.950 0.036 0.000 2.134 270 F HA -0.239 4.291 4.527 0.005 0.000 0.299 270 F C 2.613 178.425 175.800 0.020 0.000 1.097 270 F CA 1.437 59.457 58.000 0.034 0.000 1.264 270 F CB -0.026 38.997 39.000 0.038 0.000 1.001 270 F HN 0.178 nan 8.300 nan 0.000 0.479 271 Q N 0.113 120.060 119.800 0.244 0.000 2.123 271 Q HA -0.140 4.203 4.340 0.005 0.000 0.199 271 Q C 1.864 177.885 176.000 0.036 0.000 0.966 271 Q CA 1.571 57.468 55.803 0.157 0.000 0.845 271 Q CB -0.556 28.266 28.738 0.139 0.000 0.907 271 Q HN 0.470 nan 8.270 nan 0.000 0.439 272 D N 0.049 120.457 120.400 0.013 0.000 2.120 272 D HA -0.050 4.593 4.640 0.005 0.000 0.202 272 D C 1.960 178.231 176.300 -0.048 0.000 0.972 272 D CA 0.568 54.561 54.000 -0.012 0.000 0.837 272 D CB 0.177 40.974 40.800 -0.004 0.000 0.989 272 D HN 0.140 nan 8.370 nan 0.000 0.469 273 I N 0.539 121.060 120.570 -0.082 0.000 2.333 273 I HA -0.058 4.115 4.170 0.005 0.000 0.246 273 I C 2.377 178.396 176.117 -0.164 0.000 1.106 273 I CA 0.862 62.096 61.300 -0.109 0.000 1.411 273 I CB -0.706 37.227 38.000 -0.111 0.000 1.082 273 I HN -0.020 nan 8.210 nan 0.000 0.420 274 R N 0.842 121.165 120.500 -0.295 0.000 2.072 274 R HA -0.055 4.288 4.340 0.005 0.000 0.214 274 R C 2.231 178.382 176.300 -0.248 0.000 1.168 274 R CA 0.648 56.526 56.100 -0.370 0.000 1.020 274 R CB -0.031 29.791 30.300 -0.797 0.000 0.914 274 R HN -0.017 nan 8.270 nan 0.000 0.449 275 E N 0.747 120.805 120.200 -0.238 0.000 2.058 275 E HA -0.173 4.180 4.350 0.005 0.000 0.194 275 E C 1.536 178.134 176.600 -0.004 0.000 0.997 275 E CA 1.854 58.239 56.400 -0.024 0.000 0.801 275 E CB 0.229 29.999 29.700 0.116 0.000 0.746 275 E HN 0.267 nan 8.360 nan 0.000 0.450 276 K N -0.994 119.396 120.400 -0.017 0.000 2.168 276 K HA 0.154 4.477 4.320 0.005 0.000 0.201 276 K C 2.263 178.854 176.600 -0.014 0.000 1.049 276 K CA 0.476 56.760 56.287 -0.005 0.000 0.974 276 K CB 0.212 32.713 32.500 0.002 0.000 0.792 276 K HN -0.039 nan 8.250 nan 0.000 0.463 277 R N -0.346 120.136 120.500 -0.031 0.000 2.175 277 R HA 0.070 4.413 4.340 0.005 0.000 0.202 277 R C 0.822 177.103 176.300 -0.032 0.000 1.018 277 R CA 0.684 56.767 56.100 -0.027 0.000 1.029 277 R CB 0.467 30.749 30.300 -0.030 0.000 0.959 277 R HN 0.320 nan 8.270 nan 0.000 0.480 278 G N 1.467 110.236 108.800 -0.052 0.000 2.221 278 G HA2 -0.255 3.708 3.960 0.005 0.000 0.265 278 G HA3 -0.255 3.708 3.960 0.005 0.000 0.265 278 G C 0.536 175.413 174.900 -0.039 0.000 1.041 278 G CA 0.100 45.174 45.100 -0.043 0.000 0.807 278 G HN 0.221 nan 8.290 nan 0.000 0.502 279 L N -1.441 119.748 121.223 -0.058 0.000 2.131 279 L HA 0.101 4.444 4.340 0.005 0.000 0.206 279 L C 1.472 178.311 176.870 -0.052 0.000 1.087 279 L CA 1.286 56.094 54.840 -0.055 0.000 0.767 279 L CB -0.077 41.943 42.059 -0.066 0.000 0.917 279 L HN 0.517 nan 8.230 nan 0.000 0.441 280 C N -3.103 116.160 119.300 -0.063 0.000 2.889 280 C HA 0.210 4.673 4.460 0.005 0.000 0.307 280 C C 0.994 175.992 174.990 0.015 0.000 1.251 280 C CA -1.094 57.911 59.018 -0.022 0.000 1.593 280 C CB 1.368 29.077 27.740 -0.051 0.000 2.104 280 C HN 0.363 nan 8.230 nan 0.000 0.476 281 Y N 0.890 121.195 120.300 0.008 0.000 2.389 281 Y HA 0.208 4.760 4.550 0.004 0.000 0.292 281 Y C 1.210 177.173 175.900 0.105 0.000 1.117 281 Y CA 1.066 59.192 58.100 0.042 0.000 1.195 281 Y CB 0.221 38.722 38.460 0.069 0.000 1.076 281 Y HN 0.623 nan 8.280 nan 0.000 0.548 282 S N 0.999 116.743 115.700 0.074 0.000 2.498 282 S HA 0.704 5.177 4.470 0.005 0.000 0.317 282 S C -1.684 173.077 174.600 0.268 0.000 1.090 282 S CA -0.493 57.819 58.200 0.188 0.000 1.089 282 S CB 1.087 64.576 63.200 0.481 0.000 0.997 282 S HN 0.035 nan 8.310 nan 0.000 0.470 283 V N 6.717 126.815 119.914 0.307 0.000 2.697 283 V HA 0.636 4.759 4.120 0.005 0.000 0.296 283 V C -0.940 175.410 176.094 0.426 0.000 1.140 283 V CA -0.706 61.717 62.300 0.205 0.000 0.921 283 V CB 0.925 32.743 31.823 -0.008 0.000 1.036 283 V HN 0.890 nan 8.190 nan 0.000 0.438 284 F N 2.042 122.143 119.950 0.252 0.000 2.877 284 F HA 0.956 5.486 4.527 0.006 0.000 0.319 284 F C -0.528 175.445 175.800 0.288 0.000 1.174 284 F CA -0.616 57.540 58.000 0.261 0.000 0.903 284 F CB 1.700 40.857 39.000 0.260 0.000 1.357 284 F HN 0.500 nan 8.300 nan 0.000 0.472 285 S N 0.107 116.066 115.700 0.431 0.000 2.579 285 S HA 0.880 5.353 4.470 0.005 0.000 0.272 285 S C -1.720 173.183 174.600 0.504 0.000 1.141 285 S CA -0.556 57.814 58.200 0.283 0.000 0.843 285 S CB 2.149 65.425 63.200 0.127 0.000 1.122 285 S HN 1.763 nan 8.310 nan 0.000 0.468 286 Y N -1.510 118.926 120.300 0.227 0.000 2.592 286 Y HA 0.746 5.299 4.550 0.005 0.000 0.334 286 Y C -0.900 175.086 175.900 0.144 0.000 1.136 286 Y CA -1.295 56.913 58.100 0.181 0.000 1.042 286 Y CB 0.260 38.823 38.460 0.173 0.000 1.325 286 Y HN 1.058 nan 8.280 nan 0.000 0.457 287 H N -0.553 118.604 119.070 0.146 0.000 2.463 287 H HA 0.866 5.425 4.556 0.005 0.000 0.332 287 H C -1.219 174.161 175.328 0.086 0.000 1.127 287 H CA -0.936 55.132 56.048 0.033 0.000 1.238 287 H CB 1.944 31.716 29.762 0.016 0.000 1.478 287 H HN 0.614 nan 8.280 nan 0.000 0.499 288 S N 2.507 118.224 115.700 0.027 0.000 2.640 288 S HA 0.414 4.887 4.470 0.005 0.000 0.320 288 S C -0.992 173.383 174.600 -0.376 0.000 1.097 288 S CA -0.876 57.251 58.200 -0.122 0.000 1.092 288 S CB 0.995 64.229 63.200 0.057 0.000 0.988 288 S HN 0.708 nan 8.310 nan 0.000 0.470 289 S N 3.132 118.552 115.700 -0.468 0.000 2.478 289 S HA 0.716 5.189 4.470 0.005 0.000 0.312 289 S C -0.783 173.443 174.600 -0.623 0.000 1.094 289 S CA -0.601 57.331 58.200 -0.447 0.000 1.081 289 S CB 0.510 63.664 63.200 -0.077 0.000 1.007 289 S HN 0.546 nan 8.310 nan 0.000 0.475 290 F N 0.625 120.647 119.950 0.120 0.000 2.585 290 F HA 0.554 5.084 4.527 0.005 0.000 0.350 290 F C 1.760 177.608 175.800 0.081 0.000 1.074 290 F CA -1.316 56.744 58.000 0.099 0.000 1.032 290 F CB 0.760 39.787 39.000 0.046 0.000 1.330 290 F HN 0.388 nan 8.300 nan 0.000 0.495 291 R N 0.046 120.711 120.500 0.274 0.000 2.285 291 R HA -0.108 4.235 4.340 0.005 0.000 0.213 291 R C 0.193 176.573 176.300 0.134 0.000 1.068 291 R CA 1.615 57.818 56.100 0.171 0.000 1.004 291 R CB -0.279 30.125 30.300 0.173 0.000 0.873 291 R HN 0.786 nan 8.270 nan 0.000 0.467 292 D N -3.241 117.249 120.400 0.150 0.000 2.453 292 D HA 0.064 4.707 4.640 0.005 0.000 0.256 292 D C 0.288 176.660 176.300 0.119 0.000 1.152 292 D CA -0.196 53.868 54.000 0.107 0.000 0.818 292 D CB 0.136 40.983 40.800 0.079 0.000 1.259 292 D HN -0.070 nan 8.370 nan 0.000 0.531 293 S N -1.440 114.375 115.700 0.193 0.000 2.851 293 S HA 0.858 5.331 4.470 0.005 0.000 0.317 293 S C -0.831 173.970 174.600 0.335 0.000 1.144 293 S CA -0.022 58.328 58.200 0.250 0.000 0.862 293 S CB 1.601 64.936 63.200 0.227 0.000 1.259 293 S HN 0.605 nan 8.310 nan 0.000 0.564 294 G N 0.791 109.819 108.800 0.381 0.000 2.377 294 G HA2 0.514 4.477 3.960 0.005 0.000 0.297 294 G HA3 0.514 4.477 3.960 0.005 0.000 0.297 294 G C -1.490 173.579 174.900 0.281 0.000 1.547 294 G CA -0.431 44.815 45.100 0.242 0.000 0.833 294 G HN 1.020 nan 8.290 nan 0.000 0.583 295 M N 0.032 119.769 119.600 0.229 0.000 2.520 295 M HA 0.840 5.322 4.480 0.005 0.000 0.283 295 M C -2.031 174.337 176.300 0.113 0.000 1.237 295 M CA -1.162 54.268 55.300 0.216 0.000 0.885 295 M CB 2.497 35.305 32.600 0.348 0.000 1.727 295 M HN 0.521 nan 8.290 nan 0.000 0.468 296 L N 2.015 123.295 121.223 0.096 0.000 2.287 296 L HA 0.699 5.042 4.340 0.005 0.000 0.287 296 L C -1.001 175.883 176.870 0.024 0.000 1.022 296 L CA 0.577 55.440 54.840 0.037 0.000 0.814 296 L CB 1.847 43.919 42.059 0.022 0.000 1.217 296 L HN 0.909 nan 8.230 nan 0.000 0.420 297 T N 5.929 120.356 114.554 -0.213 0.000 2.829 297 T HA 0.642 4.995 4.350 0.005 0.000 0.280 297 T C -0.163 174.410 174.700 -0.212 0.000 0.999 297 T CA -0.299 61.636 62.100 -0.275 0.000 0.983 297 T CB 1.213 69.695 68.868 -0.643 0.000 0.968 297 T HN 0.357 nan 8.240 nan 0.000 0.446 298 I N 2.633 123.166 120.570 -0.061 0.000 2.530 298 I HA 0.538 4.711 4.170 0.005 0.000 0.297 298 I C -1.173 174.870 176.117 -0.124 0.000 1.011 298 I CA -1.126 60.132 61.300 -0.069 0.000 1.107 298 I CB 1.796 39.802 38.000 0.010 0.000 1.285 298 I HN 0.635 nan 8.210 nan 0.000 0.436 299 Y N 5.133 125.205 120.300 -0.379 0.000 2.477 299 Y HA 0.805 5.358 4.550 0.005 0.000 0.347 299 Y C -1.161 174.600 175.900 -0.231 0.000 0.981 299 Y CA -0.733 57.137 58.100 -0.384 0.000 1.033 299 Y CB 1.948 40.052 38.460 -0.593 0.000 1.245 299 Y HN 0.614 nan 8.280 nan 0.000 0.455 300 A N 3.109 125.033 122.820 -1.494 0.000 2.513 300 A HA 0.680 5.003 4.320 0.005 0.000 0.296 300 A C -1.226 175.863 177.584 -0.826 0.000 1.052 300 A CA -0.188 51.322 52.037 -0.877 0.000 0.714 300 A CB 0.881 19.644 19.000 -0.394 0.000 1.279 300 A HN 1.335 nan 8.150 nan 0.000 0.397 301 G N 0.368 108.969 108.800 -0.331 0.000 2.478 301 G HA2 0.656 4.619 3.960 0.005 0.000 0.317 301 G HA3 0.656 4.619 3.960 0.005 0.000 0.317 301 G C -0.565 174.270 174.900 -0.109 0.000 1.259 301 G CA -0.008 45.022 45.100 -0.116 0.000 0.933 301 G HN 1.001 nan 8.290 nan 0.000 0.478 302 T N 0.265 114.710 114.554 -0.181 0.000 2.816 302 T HA 0.669 5.022 4.350 0.005 0.000 0.299 302 T C 0.598 175.182 174.700 -0.193 0.000 1.230 302 T CA 0.203 62.219 62.100 -0.141 0.000 1.007 302 T CB 1.287 70.082 68.868 -0.123 0.000 1.289 302 T HN 0.900 nan 8.240 nan 0.000 0.508 303 G N 1.002 109.707 108.800 -0.159 0.000 2.554 303 G HA2 0.219 4.182 3.960 0.005 0.000 0.238 303 G HA3 0.219 4.182 3.960 0.005 0.000 0.238 303 G C 0.880 175.685 174.900 -0.159 0.000 1.259 303 G CA -0.044 44.931 45.100 -0.208 0.000 0.843 303 G HN 0.886 nan 8.290 nan 0.000 0.582 304 H N 1.070 120.098 119.070 -0.070 0.000 2.431 304 H HA -0.107 4.452 4.556 0.005 0.000 0.297 304 H C 1.889 177.181 175.328 -0.060 0.000 1.115 304 H CA 1.842 57.850 56.048 -0.066 0.000 1.277 304 H CB 0.123 29.857 29.762 -0.046 0.000 1.372 304 H HN 0.516 nan 8.280 nan 0.000 0.516 305 D N 0.761 121.197 120.400 0.058 0.000 2.085 305 D HA -0.093 4.550 4.640 0.005 0.000 0.199 305 D C 1.781 178.072 176.300 -0.015 0.000 0.981 305 D CA 0.761 54.772 54.000 0.019 0.000 0.834 305 D CB -0.457 40.349 40.800 0.011 0.000 0.992 305 D HN 0.424 nan 8.370 nan 0.000 0.457 306 Q N 0.284 120.065 119.800 -0.031 0.000 2.518 306 Q HA -0.022 4.320 4.340 0.005 0.000 0.217 306 Q C 1.504 177.455 176.000 -0.081 0.000 0.974 306 Q CA -0.177 55.596 55.803 -0.050 0.000 0.971 306 Q CB 0.007 28.715 28.738 -0.049 0.000 0.988 306 Q HN 0.145 nan 8.270 nan 0.000 0.536 307 L N 0.605 121.779 121.223 -0.081 0.000 2.093 307 L HA -0.156 4.187 4.340 0.005 0.000 0.208 307 L C 1.405 178.164 176.870 -0.184 0.000 1.085 307 L CA 1.864 56.636 54.840 -0.114 0.000 0.755 307 L CB -0.206 41.806 42.059 -0.077 0.000 0.904 307 L HN 0.109 nan 8.230 nan 0.000 0.435 308 D N -0.527 119.756 120.400 -0.196 0.000 2.091 308 D HA -0.190 4.452 4.640 0.005 0.000 0.199 308 D C 1.749 177.777 176.300 -0.453 0.000 0.980 308 D CA 1.407 55.185 54.000 -0.369 0.000 0.831 308 D CB -0.165 40.502 40.800 -0.221 0.000 0.987 308 D HN 0.392 nan 8.370 nan 0.000 0.460 309 D N 0.509 120.808 120.400 -0.169 0.000 2.104 309 D HA -0.153 4.490 4.640 0.005 0.000 0.194 309 D C 2.214 178.472 176.300 -0.070 0.000 0.994 309 D CA 0.493 54.471 54.000 -0.037 0.000 0.830 309 D CB -0.259 40.543 40.800 0.003 0.000 0.959 309 D HN 0.121 nan 8.370 nan 0.000 0.452 310 L N 0.117 121.274 121.223 -0.111 0.000 2.042 310 L HA -0.130 4.213 4.340 0.005 0.000 0.210 310 L C 2.417 179.216 176.870 -0.119 0.000 1.076 310 L CA 1.421 56.198 54.840 -0.106 0.000 0.749 310 L CB -0.679 41.305 42.059 -0.124 0.000 0.893 310 L HN -0.038 nan 8.230 nan 0.000 0.432 311 V N -0.674 119.121 119.914 -0.198 0.000 2.261 311 V HA -0.330 3.793 4.120 0.005 0.000 0.246 311 V C 2.419 178.458 176.094 -0.092 0.000 1.047 311 V CA 2.067 64.252 62.300 -0.193 0.000 1.015 311 V CB -0.916 30.730 31.823 -0.297 0.000 0.642 311 V HN 0.459 nan 8.190 nan 0.000 0.446 312 Y N 0.821 121.097 120.300 -0.040 0.000 2.207 312 Y HA -0.200 4.353 4.550 0.005 0.000 0.287 312 Y C 2.855 178.728 175.900 -0.046 0.000 1.156 312 Y CA 1.291 59.364 58.100 -0.045 0.000 1.182 312 Y CB -1.275 37.163 38.460 -0.036 0.000 0.979 312 Y HN 0.197 nan 8.280 nan 0.000 0.521 313 S N 0.067 115.828 115.700 0.102 0.000 2.356 313 S HA -0.149 4.324 4.470 0.005 0.000 0.223 313 S C 2.133 176.740 174.600 0.010 0.000 1.032 313 S CA 1.445 59.669 58.200 0.040 0.000 1.005 313 S CB -0.573 62.633 63.200 0.009 0.000 0.867 313 S HN 0.380 nan 8.310 nan 0.000 0.449 314 I N 1.568 122.133 120.570 -0.008 0.000 2.286 314 I HA -0.190 3.983 4.170 0.005 0.000 0.248 314 I C 2.762 178.884 176.117 0.008 0.000 1.115 314 I CA 0.942 62.234 61.300 -0.013 0.000 1.392 314 I CB -0.356 37.626 38.000 -0.029 0.000 1.065 314 I HN 0.261 nan 8.210 nan 0.000 0.418 315 Q N 0.825 120.640 119.800 0.024 0.000 2.061 315 Q HA -0.243 4.100 4.340 0.005 0.000 0.204 315 Q C 2.095 178.097 176.000 0.003 0.000 0.984 315 Q CA 1.774 57.594 55.803 0.028 0.000 0.846 315 Q CB -0.266 28.500 28.738 0.046 0.000 0.902 315 Q HN 0.602 nan 8.270 nan 0.000 0.421 316 E N -0.263 119.939 120.200 0.004 0.000 2.023 316 E HA -0.168 4.185 4.350 0.005 0.000 0.196 316 E C 2.099 178.690 176.600 -0.015 0.000 1.003 316 E CA 1.807 58.200 56.400 -0.012 0.000 0.809 316 E CB -0.170 29.527 29.700 -0.005 0.000 0.755 316 E HN 0.361 nan 8.360 nan 0.000 0.449 317 T N 0.796 115.343 114.554 -0.012 0.000 2.597 317 T HA -0.248 4.105 4.350 0.005 0.000 0.267 317 T C 2.280 176.960 174.700 -0.034 0.000 1.053 317 T CA 2.406 64.496 62.100 -0.018 0.000 1.165 317 T CB -0.945 67.914 68.868 -0.014 0.000 0.863 317 T HN 0.446 nan 8.240 nan 0.000 0.427 318 T N 0.102 114.630 114.554 -0.045 0.000 2.833 318 T HA -0.087 4.266 4.350 0.005 0.000 0.269 318 T C 2.220 176.878 174.700 -0.071 0.000 1.054 318 T CA 1.573 63.620 62.100 -0.089 0.000 1.135 318 T CB -0.613 68.184 68.868 -0.117 0.000 0.869 318 T HN 0.282 nan 8.240 nan 0.000 0.466 319 S N 1.424 117.102 115.700 -0.038 0.000 2.348 319 S HA 0.044 4.517 4.470 0.005 0.000 0.221 319 S C 2.527 177.109 174.600 -0.031 0.000 1.033 319 S CA 1.283 59.466 58.200 -0.029 0.000 1.010 319 S CB -1.013 62.170 63.200 -0.029 0.000 0.891 319 S HN 0.752 nan 8.310 nan 0.000 0.442 320 A N 1.139 123.942 122.820 -0.028 0.000 1.933 320 A HA -0.017 4.306 4.320 0.005 0.000 0.218 320 A C 2.133 179.700 177.584 -0.027 0.000 1.175 320 A CA 1.630 53.653 52.037 -0.023 0.000 0.628 320 A CB -0.810 18.179 19.000 -0.018 0.000 0.814 320 A HN 0.550 nan 8.150 nan 0.000 0.444 321 L N -0.205 120.996 121.223 -0.037 0.000 1.994 321 L HA -0.041 4.302 4.340 0.005 0.000 0.208 321 L C 2.702 179.544 176.870 -0.047 0.000 1.071 321 L CA 2.264 57.079 54.840 -0.042 0.000 0.745 321 L CB -0.947 41.078 42.059 -0.056 0.000 0.892 321 L HN 0.336 nan 8.230 nan 0.000 0.431 322 A N -0.595 122.189 122.820 -0.059 0.000 1.873 322 A HA -0.268 4.055 4.320 0.005 0.000 0.218 322 A C 2.149 179.713 177.584 -0.035 0.000 1.193 322 A CA 2.174 54.178 52.037 -0.056 0.000 0.629 322 A CB -0.754 18.211 19.000 -0.059 0.000 0.826 322 A HN 0.655 nan 8.150 nan 0.000 0.447 323 E N -0.527 119.657 120.200 -0.026 0.000 2.028 323 E HA -0.136 4.217 4.350 0.005 0.000 0.190 323 E C 1.899 178.490 176.600 -0.016 0.000 0.984 323 E CA 1.382 57.772 56.400 -0.017 0.000 0.800 323 E CB -0.142 29.550 29.700 -0.012 0.000 0.758 323 E HN 0.593 nan 8.360 nan 0.000 0.448 324 K N 0.107 120.497 120.400 -0.017 0.000 2.379 324 K HA 0.140 4.463 4.320 0.005 0.000 0.194 324 K C 0.776 177.366 176.600 -0.015 0.000 1.031 324 K CA 0.320 56.599 56.287 -0.014 0.000 1.037 324 K CB 0.818 33.311 32.500 -0.012 0.000 0.824 324 K HN 0.210 nan 8.250 nan 0.000 0.516 325 G N 1.986 110.774 108.800 -0.020 0.000 2.598 325 G HA2 -0.276 3.687 3.960 0.005 0.000 0.244 325 G HA3 -0.276 3.687 3.960 0.005 0.000 0.244 325 G C -0.598 174.291 174.900 -0.017 0.000 1.302 325 G CA -0.112 44.976 45.100 -0.020 0.000 0.903 325 G HN 0.285 nan 8.290 nan 0.000 0.575 326 L N -1.897 119.317 121.223 -0.014 0.000 2.341 326 L HA 0.930 5.273 4.340 0.005 0.000 0.267 326 L C 0.701 177.566 176.870 -0.008 0.000 1.009 326 L CA -0.336 54.498 54.840 -0.010 0.000 0.819 326 L CB 2.131 44.184 42.059 -0.009 0.000 1.323 326 L HN 1.264 nan 8.230 nan 0.000 0.425 327 T N -2.524 112.027 114.554 -0.006 0.000 2.849 327 T HA 0.218 4.571 4.350 0.005 0.000 0.284 327 T C 0.813 175.509 174.700 -0.006 0.000 1.004 327 T CA -0.464 61.633 62.100 -0.005 0.000 1.021 327 T CB 1.289 70.155 68.868 -0.003 0.000 1.013 327 T HN 0.752 nan 8.240 nan 0.000 0.527 328 E N 0.341 120.537 120.200 -0.007 0.000 2.153 328 E HA -0.129 4.224 4.350 0.005 0.000 0.194 328 E C 1.927 178.522 176.600 -0.008 0.000 0.988 328 E CA 1.029 57.424 56.400 -0.008 0.000 0.811 328 E CB -0.123 29.571 29.700 -0.009 0.000 0.746 328 E HN 0.766 nan 8.360 nan 0.000 0.466 329 K N 0.786 121.182 120.400 -0.006 0.000 2.057 329 K HA -0.156 4.167 4.320 0.005 0.000 0.207 329 K C 1.948 178.545 176.600 -0.005 0.000 1.049 329 K CA 1.276 57.559 56.287 -0.006 0.000 0.931 329 K CB 0.053 32.551 32.500 -0.004 0.000 0.714 329 K HN 0.037 nan 8.250 nan 0.000 0.440 330 E N 0.358 120.556 120.200 -0.003 0.000 2.106 330 E HA -0.189 4.164 4.350 0.005 0.000 0.192 330 E C 1.924 178.522 176.600 -0.003 0.000 0.984 330 E CA 0.880 57.279 56.400 -0.001 0.000 0.806 330 E CB 0.004 29.705 29.700 0.001 0.000 0.750 330 E HN 0.177 nan 8.360 nan 0.000 0.458 331 L N 1.100 122.319 121.223 -0.006 0.000 2.093 331 L HA -0.140 4.203 4.340 0.005 0.000 0.208 331 L C 2.092 178.955 176.870 -0.012 0.000 1.085 331 L CA 1.731 56.566 54.840 -0.008 0.000 0.755 331 L CB -0.092 41.960 42.059 -0.010 0.000 0.904 331 L HN -0.042 nan 8.230 nan 0.000 0.435 332 E N -0.385 119.808 120.200 -0.012 0.000 2.158 332 E HA -0.207 4.146 4.350 0.005 0.000 0.191 332 E C 1.982 178.573 176.600 -0.014 0.000 0.982 332 E CA 1.139 57.529 56.400 -0.016 0.000 0.823 332 E CB -0.332 29.360 29.700 -0.015 0.000 0.766 332 E HN 0.579 nan 8.360 nan 0.000 0.468 333 N N -0.620 118.074 118.700 -0.010 0.000 2.309 333 N HA -0.040 4.703 4.740 0.005 0.000 0.182 333 N C 1.617 177.122 175.510 -0.009 0.000 1.018 333 N CA 1.408 54.452 53.050 -0.010 0.000 0.876 333 N CB -0.372 38.111 38.487 -0.007 0.000 0.972 333 N HN 0.237 nan 8.380 nan 0.000 0.434 334 G N 0.246 109.043 108.800 -0.006 0.000 2.395 334 G HA2 -0.164 3.799 3.960 0.005 0.000 0.214 334 G HA3 -0.164 3.799 3.960 0.005 0.000 0.214 334 G C 1.454 176.351 174.900 -0.005 0.000 1.177 334 G CA 0.397 45.497 45.100 0.000 0.000 0.794 334 G HN 0.286 nan 8.290 nan 0.000 0.532 335 K N 0.357 120.747 120.400 -0.017 0.000 2.063 335 K HA -0.090 4.233 4.320 0.005 0.000 0.208 335 K C 2.386 178.968 176.600 -0.029 0.000 1.048 335 K CA 1.266 57.534 56.287 -0.032 0.000 0.928 335 K CB -0.079 32.395 32.500 -0.043 0.000 0.713 335 K HN 0.138 nan 8.250 nan 0.000 0.442 336 E N 0.944 121.131 120.200 -0.023 0.000 2.110 336 E HA -0.232 4.121 4.350 0.005 0.000 0.193 336 E C 2.047 178.637 176.600 -0.017 0.000 0.988 336 E CA 1.178 57.565 56.400 -0.021 0.000 0.804 336 E CB -0.090 29.599 29.700 -0.019 0.000 0.745 336 E HN 0.409 nan 8.360 nan 0.000 0.458 337 Q N 0.471 120.264 119.800 -0.012 0.000 2.016 337 Q HA -0.105 4.238 4.340 0.005 0.000 0.200 337 Q C 2.382 178.382 176.000 -0.001 0.000 0.978 337 Q CA 1.085 56.883 55.803 -0.008 0.000 0.833 337 Q CB -0.073 28.663 28.738 -0.004 0.000 0.895 337 Q HN 0.222 nan 8.270 nan 0.000 0.427 338 L N 0.337 121.563 121.223 0.005 0.000 2.017 338 L HA -0.200 4.143 4.340 0.005 0.000 0.208 338 L C 2.564 179.436 176.870 0.003 0.000 1.073 338 L CA 1.499 56.350 54.840 0.018 0.000 0.745 338 L CB -0.454 41.623 42.059 0.030 0.000 0.894 338 L HN 0.199 nan 8.230 nan 0.000 0.432 339 K N 0.102 120.492 120.400 -0.018 0.000 2.026 339 K HA -0.124 4.199 4.320 0.005 0.000 0.208 339 K C 2.140 178.730 176.600 -0.017 0.000 1.048 339 K CA 1.426 57.697 56.287 -0.026 0.000 0.929 339 K CB -0.508 31.969 32.500 -0.038 0.000 0.713 339 K HN 0.393 nan 8.250 nan 0.000 0.439 340 G N 0.305 109.096 108.800 -0.015 0.000 2.408 340 G HA2 -0.244 3.719 3.960 0.005 0.000 0.217 340 G HA3 -0.244 3.719 3.960 0.005 0.000 0.217 340 G C 1.527 176.422 174.900 -0.010 0.000 1.150 340 G CA 0.861 45.953 45.100 -0.013 0.000 0.776 340 G HN 0.282 nan 8.290 nan 0.000 0.542 341 S N -0.107 115.590 115.700 -0.005 0.000 2.368 341 S HA -0.089 4.383 4.470 0.005 0.000 0.224 341 S C 2.314 176.914 174.600 0.001 0.000 1.029 341 S CA 1.339 59.537 58.200 -0.002 0.000 0.988 341 S CB -0.277 62.926 63.200 0.006 0.000 0.838 341 S HN 0.223 nan 8.310 nan 0.000 0.462 342 L N 1.775 123.002 121.223 0.006 0.000 2.046 342 L HA -0.001 4.342 4.340 0.005 0.000 0.208 342 L C 2.272 179.141 176.870 -0.002 0.000 1.077 342 L CA 1.862 56.707 54.840 0.008 0.000 0.747 342 L CB -0.684 41.384 42.059 0.014 0.000 0.896 342 L HN 0.320 nan 8.230 nan 0.000 0.432 343 M N -0.893 118.703 119.600 -0.007 0.000 2.065 343 M HA -0.233 4.250 4.480 0.005 0.000 0.259 343 M C 2.365 178.660 176.300 -0.009 0.000 1.071 343 M CA 1.878 57.172 55.300 -0.010 0.000 1.109 343 M CB -1.225 31.368 32.600 -0.012 0.000 1.313 343 M HN 0.294 nan 8.290 nan 0.000 0.408 344 L N 0.366 121.584 121.223 -0.009 0.000 2.187 344 L HA -0.196 4.147 4.340 0.005 0.000 0.213 344 L C 2.700 179.565 176.870 -0.008 0.000 1.100 344 L CA 1.391 56.226 54.840 -0.009 0.000 0.765 344 L CB -0.874 41.178 42.059 -0.011 0.000 0.904 344 L HN 0.438 nan 8.230 nan 0.000 0.437 345 S N -0.274 115.421 115.700 -0.008 0.000 2.436 345 S HA -0.067 4.406 4.470 0.005 0.000 0.228 345 S C 1.903 176.497 174.600 -0.009 0.000 1.014 345 S CA 0.389 58.584 58.200 -0.008 0.000 0.950 345 S CB -0.510 62.686 63.200 -0.007 0.000 0.784 345 S HN 0.381 nan 8.310 nan 0.000 0.504 346 L N 1.293 122.511 121.223 -0.010 0.000 2.187 346 L HA -0.114 4.229 4.340 0.005 0.000 0.213 346 L C 2.682 179.546 176.870 -0.010 0.000 1.100 346 L CA 1.504 56.336 54.840 -0.012 0.000 0.765 346 L CB -0.659 41.392 42.059 -0.013 0.000 0.904 346 L HN 0.453 nan 8.230 nan 0.000 0.437 347 E N -0.804 119.391 120.200 -0.007 0.000 2.204 347 E HA -0.108 4.245 4.350 0.005 0.000 0.194 347 E C 1.079 177.678 176.600 -0.001 0.000 0.989 347 E CA 0.369 56.767 56.400 -0.005 0.000 0.824 347 E CB 0.081 29.779 29.700 -0.004 0.000 0.756 347 E HN 0.213 nan 8.360 nan 0.000 0.477 348 S N 0.168 115.868 115.700 -0.000 0.000 2.537 348 S HA 0.062 4.535 4.470 0.005 0.000 0.275 348 S C 1.278 175.884 174.600 0.009 0.000 1.272 348 S CA -0.228 57.976 58.200 0.007 0.000 1.050 348 S CB 1.251 64.455 63.200 0.007 0.000 0.961 348 S HN 0.230 nan 8.310 nan 0.000 0.496 349 T N 2.455 117.021 114.554 0.020 0.000 2.809 349 T HA -0.049 4.304 4.350 0.005 0.000 0.260 349 T C 1.470 176.192 174.700 0.037 0.000 1.039 349 T CA 1.178 63.292 62.100 0.024 0.000 1.141 349 T CB -0.805 68.084 68.868 0.035 0.000 0.869 349 T HN 0.728 nan 8.240 nan 0.000 0.437 350 N N 0.907 119.641 118.700 0.056 0.000 2.364 350 N HA -0.073 4.670 4.740 0.005 0.000 0.183 350 N C 2.000 177.523 175.510 0.022 0.000 1.022 350 N CA 0.856 53.947 53.050 0.068 0.000 0.883 350 N CB -0.129 38.419 38.487 0.103 0.000 0.965 350 N HN 0.389 nan 8.380 nan 0.000 0.438 351 S N 0.647 116.353 115.700 0.009 0.000 2.377 351 S HA 0.036 4.509 4.470 0.005 0.000 0.223 351 S C 1.817 176.403 174.600 -0.024 0.000 1.030 351 S CA 0.697 58.891 58.200 -0.010 0.000 0.970 351 S CB 0.142 63.336 63.200 -0.009 0.000 0.830 351 S HN 0.262 nan 8.310 nan 0.000 0.473 352 R N 0.253 120.739 120.500 -0.024 0.000 2.093 352 R HA 0.069 4.412 4.340 0.005 0.000 0.224 352 R C 2.475 178.734 176.300 -0.068 0.000 1.101 352 R CA 1.049 57.120 56.100 -0.047 0.000 0.979 352 R CB -0.415 29.859 30.300 -0.043 0.000 0.877 352 R HN 0.432 nan 8.270 nan 0.000 0.441 353 M N 1.557 121.140 119.600 -0.028 0.000 2.067 353 M HA -0.154 4.329 4.480 0.005 0.000 0.260 353 M C 2.160 178.430 176.300 -0.050 0.000 1.069 353 M CA 2.401 57.695 55.300 -0.010 0.000 1.117 353 M CB -0.504 32.147 32.600 0.084 0.000 1.334 353 M HN 0.102 nan 8.290 nan 0.000 0.407 354 S N -0.039 115.673 115.700 0.021 0.000 2.399 354 S HA -0.184 4.289 4.470 0.005 0.000 0.231 354 S C 2.143 176.577 174.600 -0.276 0.000 1.022 354 S CA 1.290 59.511 58.200 0.035 0.000 0.983 354 S CB -0.737 62.547 63.200 0.139 0.000 0.803 354 S HN 0.581 nan 8.310 nan 0.000 0.480 355 R N 1.745 122.134 120.500 -0.186 0.000 2.062 355 R HA -0.044 4.299 4.340 0.005 0.000 0.231 355 R C 1.848 177.996 176.300 -0.254 0.000 1.136 355 R CA 1.584 57.571 56.100 -0.188 0.000 0.948 355 R CB -0.424 29.815 30.300 -0.101 0.000 0.845 355 R HN 0.434 nan 8.270 nan 0.000 0.430 356 N N 0.042 118.586 118.700 -0.260 0.000 2.084 356 N HA -0.125 4.618 4.740 0.005 0.000 0.190 356 N C 1.791 177.091 175.510 -0.350 0.000 1.030 356 N CA 1.545 54.422 53.050 -0.289 0.000 0.849 356 N CB -0.884 37.393 38.487 -0.351 0.000 1.012 356 N HN 0.371 nan 8.380 nan 0.000 0.423 357 G N 1.379 109.790 108.800 -0.650 0.000 2.446 357 G HA2 -0.302 3.661 3.960 0.005 0.000 0.217 357 G HA3 -0.302 3.661 3.960 0.005 0.000 0.217 357 G C 1.535 175.760 174.900 -1.125 0.000 1.168 357 G CA 1.024 45.460 45.100 -1.107 0.000 0.771 357 G HN 0.355 nan 8.290 nan 0.000 0.551 358 K N 0.200 119.841 120.400 -1.265 0.000 2.097 358 K HA -0.085 4.238 4.320 0.005 0.000 0.206 358 K C 2.323 178.676 176.600 -0.411 0.000 1.049 358 K CA 1.163 56.941 56.287 -0.849 0.000 0.933 358 K CB -0.163 31.922 32.500 -0.693 0.000 0.717 358 K HN 0.173 nan 8.250 nan 0.000 0.442 359 N N 1.100 119.629 118.700 -0.284 0.000 2.080 359 N HA -0.182 4.561 4.740 0.005 0.000 0.189 359 N C 1.734 177.128 175.510 -0.193 0.000 1.036 359 N CA 1.309 54.264 53.050 -0.159 0.000 0.846 359 N CB -0.251 38.225 38.487 -0.019 0.000 1.015 359 N HN 0.265 nan 8.380 nan 0.000 0.423 360 E N 1.240 121.379 120.200 -0.103 0.000 2.049 360 E HA -0.141 4.212 4.350 0.005 0.000 0.198 360 E C 1.946 178.462 176.600 -0.140 0.000 1.007 360 E CA 0.855 57.171 56.400 -0.140 0.000 0.809 360 E CB -0.526 29.196 29.700 0.038 0.000 0.749 360 E HN 0.173 nan 8.360 nan 0.000 0.450 361 L N -0.404 120.728 121.223 -0.151 0.000 2.131 361 L HA -0.055 4.288 4.340 0.005 0.000 0.210 361 L C 1.941 178.778 176.870 -0.055 0.000 1.092 361 L CA 1.591 56.377 54.840 -0.091 0.000 0.759 361 L CB -0.050 41.963 42.059 -0.077 0.000 0.903 361 L HN 0.274 nan 8.230 nan 0.000 0.435 362 L N -2.687 118.488 121.223 -0.080 0.000 2.500 362 L HA 0.092 4.434 4.340 0.005 0.000 0.219 362 L C 1.722 178.568 176.870 -0.039 0.000 1.057 362 L CA 0.179 55.007 54.840 -0.020 0.000 0.854 362 L CB 0.057 42.116 42.059 -0.000 0.000 1.078 362 L HN 0.123 nan 8.230 nan 0.000 0.480 363 L N -1.377 119.788 121.223 -0.097 0.000 2.642 363 L HA 0.188 4.531 4.340 0.005 0.000 0.233 363 L C 1.100 177.881 176.870 -0.149 0.000 1.077 363 L CA 0.084 54.859 54.840 -0.108 0.000 0.879 363 L CB 0.237 42.221 42.059 -0.126 0.000 1.151 363 L HN 0.090 nan 8.230 nan 0.000 0.495 364 K N -0.202 120.077 120.400 -0.201 0.000 3.596 364 K HA -0.250 4.072 4.320 0.005 0.000 0.295 364 K C 0.595 176.976 176.600 -0.365 0.000 1.230 364 K CA 1.503 57.651 56.287 -0.232 0.000 1.029 364 K CB -0.855 31.567 32.500 -0.131 0.000 1.303 364 K HN 0.251 nan 8.250 nan 0.000 0.442 365 K N 1.058 121.231 120.400 -0.378 0.000 2.156 365 K HA 0.289 4.612 4.320 0.005 0.000 0.250 365 K C -0.847 175.438 176.600 -0.525 0.000 0.955 365 K CA -0.715 55.349 56.287 -0.372 0.000 0.855 365 K CB 0.967 33.368 32.500 -0.166 0.000 1.101 365 K HN 0.037 nan 8.250 nan 0.000 0.434 366 H N 2.015 121.059 119.070 -0.043 0.000 2.747 366 H HA 0.479 5.038 4.556 0.005 0.000 0.371 366 H C -0.671 174.642 175.328 -0.024 0.000 1.161 366 H CA -0.768 55.254 56.048 -0.045 0.000 1.167 366 H CB 1.828 31.557 29.762 -0.055 0.000 1.732 366 H HN 0.537 nan 8.280 nan 0.000 0.544 367 R N 0.491 121.061 120.500 0.117 0.000 2.628 367 R HA 0.362 4.705 4.340 0.005 0.000 0.288 367 R C -0.067 176.259 176.300 0.044 0.000 0.980 367 R CA -0.792 55.347 56.100 0.065 0.000 0.891 367 R CB 2.168 32.506 30.300 0.063 0.000 1.188 367 R HN 0.735 nan 8.270 nan 0.000 0.450 368 S N 1.664 117.379 115.700 0.024 0.000 2.596 368 S HA 0.026 4.499 4.470 0.005 0.000 0.260 368 S C 1.155 175.758 174.600 0.004 0.000 1.336 368 S CA -0.632 57.572 58.200 0.006 0.000 0.993 368 S CB 0.607 63.807 63.200 0.000 0.000 0.923 368 S HN 0.619 nan 8.310 nan 0.000 0.567 369 L N 0.700 121.920 121.223 -0.005 0.000 2.042 369 L HA -0.091 4.252 4.340 0.005 0.000 0.210 369 L C 1.710 178.571 176.870 -0.014 0.000 1.076 369 L CA 2.114 56.949 54.840 -0.008 0.000 0.749 369 L CB -1.179 40.872 42.059 -0.013 0.000 0.893 369 L HN 0.750 nan 8.230 nan 0.000 0.432 370 D N -0.561 119.830 120.400 -0.015 0.000 2.178 370 D HA -0.154 4.489 4.640 0.005 0.000 0.202 370 D C 2.125 178.410 176.300 -0.024 0.000 0.974 370 D CA 1.157 55.144 54.000 -0.021 0.000 0.841 370 D CB 0.011 40.800 40.800 -0.018 0.000 0.953 370 D HN 0.532 nan 8.370 nan 0.000 0.478 371 E N -0.231 119.962 120.200 -0.012 0.000 2.106 371 E HA -0.077 4.276 4.350 0.005 0.000 0.192 371 E C 2.122 178.713 176.600 -0.016 0.000 0.984 371 E CA 0.619 57.015 56.400 -0.008 0.000 0.806 371 E CB -0.024 29.683 29.700 0.012 0.000 0.750 371 E HN 0.335 nan 8.360 nan 0.000 0.458 372 M N 0.269 119.865 119.600 -0.008 0.000 2.132 372 M HA -0.097 4.386 4.480 0.005 0.000 0.263 372 M C 2.306 178.531 176.300 -0.126 0.000 1.065 372 M CA 1.272 56.564 55.300 -0.014 0.000 1.122 372 M CB -0.257 32.363 32.600 0.033 0.000 1.365 372 M HN 0.093 nan 8.290 nan 0.000 0.411 373 I N -0.019 120.495 120.570 -0.093 0.000 2.394 373 I HA -0.226 3.947 4.170 0.005 0.000 0.251 373 I C 2.523 178.556 176.117 -0.140 0.000 1.136 373 I CA 1.021 62.253 61.300 -0.114 0.000 1.425 373 I CB -0.445 37.514 38.000 -0.069 0.000 1.079 373 I HN 0.282 nan 8.210 nan 0.000 0.425 374 E N 1.116 121.247 120.200 -0.114 0.000 2.047 374 E HA -0.225 4.128 4.350 0.005 0.000 0.191 374 E C 2.162 178.668 176.600 -0.157 0.000 0.987 374 E CA 1.465 57.802 56.400 -0.105 0.000 0.799 374 E CB -0.134 29.527 29.700 -0.065 0.000 0.752 374 E HN 0.285 nan 8.360 nan 0.000 0.449 375 Q N 0.222 119.898 119.800 -0.206 0.000 2.112 375 Q HA -0.150 4.193 4.340 0.005 0.000 0.206 375 Q C 2.508 178.192 176.000 -0.526 0.000 0.987 375 Q CA 1.503 57.125 55.803 -0.302 0.000 0.858 375 Q CB -0.450 28.113 28.738 -0.291 0.000 0.905 375 Q HN 0.462 nan 8.270 nan 0.000 0.420 376 I N 0.514 120.708 120.570 -0.627 0.000 2.252 376 I HA -0.270 3.902 4.170 0.005 0.000 0.245 376 I C 1.836 177.808 176.117 -0.241 0.000 1.102 376 I CA 0.940 61.936 61.300 -0.507 0.000 1.385 376 I CB -0.313 37.465 38.000 -0.371 0.000 1.064 376 I HN 0.287 nan 8.210 nan 0.000 0.414 377 N N 0.928 119.519 118.700 -0.182 0.000 2.080 377 N HA -0.149 4.594 4.740 0.005 0.000 0.189 377 N C 2.021 177.478 175.510 -0.088 0.000 1.036 377 N CA 1.166 54.151 53.050 -0.109 0.000 0.846 377 N CB -0.229 38.206 38.487 -0.087 0.000 1.015 377 N HN 0.279 nan 8.380 nan 0.000 0.423 378 A N 1.356 124.122 122.820 -0.091 0.000 2.054 378 A HA -0.113 4.210 4.320 0.005 0.000 0.223 378 A C 0.926 178.484 177.584 -0.043 0.000 1.169 378 A CA 0.907 52.909 52.037 -0.059 0.000 0.655 378 A CB -0.908 18.061 19.000 -0.052 0.000 0.812 378 A HN 0.112 nan 8.150 nan 0.000 0.462 379 V N 1.111 120.995 119.914 -0.051 0.000 2.617 379 V HA 0.017 4.140 4.120 0.005 0.000 0.304 379 V C 0.363 176.444 176.094 -0.022 0.000 1.040 379 V CA 0.404 62.690 62.300 -0.024 0.000 1.149 379 V CB 0.353 32.166 31.823 -0.017 0.000 0.914 379 V HN 0.629 nan 8.190 nan 0.000 0.487 380 Q N 3.164 122.956 119.800 -0.013 0.000 2.266 380 Q HA 0.314 4.657 4.340 0.005 0.000 0.261 380 Q C 0.975 176.969 176.000 -0.011 0.000 0.985 380 Q CA -0.766 55.029 55.803 -0.013 0.000 0.873 380 Q CB 1.963 30.695 28.738 -0.011 0.000 1.306 380 Q HN 0.635 nan 8.270 nan 0.000 0.447 381 K N 1.458 121.851 120.400 -0.012 0.000 2.160 381 K HA -0.246 4.077 4.320 0.005 0.000 0.206 381 K C 1.443 178.037 176.600 -0.011 0.000 1.047 381 K CA 1.580 57.860 56.287 -0.011 0.000 0.930 381 K CB 0.324 32.817 32.500 -0.011 0.000 0.720 381 K HN 0.564 nan 8.250 nan 0.000 0.450 382 Q N 1.221 121.015 119.800 -0.010 0.000 2.002 382 Q HA -0.214 4.129 4.340 0.005 0.000 0.204 382 Q C 1.728 177.722 176.000 -0.011 0.000 0.988 382 Q CA 1.674 57.471 55.803 -0.010 0.000 0.843 382 Q CB -0.747 27.986 28.738 -0.009 0.000 0.908 382 Q HN 0.469 nan 8.270 nan 0.000 0.420 383 D N 0.903 121.297 120.400 -0.009 0.000 2.137 383 D HA -0.140 4.503 4.640 0.005 0.000 0.189 383 D C 2.264 178.557 176.300 -0.012 0.000 0.998 383 D CA 1.553 55.548 54.000 -0.009 0.000 0.839 383 D CB -0.403 40.394 40.800 -0.004 0.000 0.962 383 D HN 0.076 nan 8.370 nan 0.000 0.446 384 V N 1.136 121.043 119.914 -0.012 0.000 2.231 384 V HA -0.253 3.870 4.120 0.005 0.000 0.248 384 V C 2.670 178.751 176.094 -0.022 0.000 1.054 384 V CA 2.001 64.292 62.300 -0.016 0.000 1.015 384 V CB -0.760 31.055 31.823 -0.012 0.000 0.638 384 V HN 0.134 nan 8.190 nan 0.000 0.444 385 S N -1.098 114.590 115.700 -0.020 0.000 2.400 385 S HA -0.234 4.239 4.470 0.005 0.000 0.232 385 S C 2.093 176.679 174.600 -0.024 0.000 1.025 385 S CA 1.771 59.958 58.200 -0.022 0.000 0.993 385 S CB -0.388 62.801 63.200 -0.018 0.000 0.808 385 S HN 0.521 nan 8.310 nan 0.000 0.478 386 R N 0.548 121.035 120.500 -0.021 0.000 2.061 386 R HA -0.071 4.272 4.340 0.005 0.000 0.230 386 R C 2.330 178.614 176.300 -0.027 0.000 1.140 386 R CA 1.425 57.513 56.100 -0.021 0.000 0.940 386 R CB -0.619 29.671 30.300 -0.016 0.000 0.839 386 R HN 0.339 nan 8.270 nan 0.000 0.429 387 L N 1.226 122.431 121.223 -0.029 0.000 2.021 387 L HA -0.180 4.163 4.340 0.005 0.000 0.215 387 L C 2.347 179.187 176.870 -0.050 0.000 1.074 387 L CA 2.307 57.124 54.840 -0.038 0.000 0.760 387 L CB -0.878 41.158 42.059 -0.038 0.000 0.889 387 L HN 0.339 nan 8.230 nan 0.000 0.433 388 A N -1.029 121.759 122.820 -0.052 0.000 1.986 388 A HA -0.313 4.010 4.320 0.005 0.000 0.220 388 A C 2.477 180.019 177.584 -0.070 0.000 1.171 388 A CA 2.230 54.225 52.037 -0.070 0.000 0.640 388 A CB -0.613 18.351 19.000 -0.060 0.000 0.811 388 A HN 0.552 nan 8.150 nan 0.000 0.451 389 K N -0.632 119.738 120.400 -0.049 0.000 2.076 389 K HA -0.047 4.276 4.320 0.005 0.000 0.204 389 K C 1.808 178.387 176.600 -0.036 0.000 1.051 389 K CA 1.126 57.390 56.287 -0.038 0.000 0.949 389 K CB -0.179 32.305 32.500 -0.026 0.000 0.726 389 K HN 0.379 nan 8.250 nan 0.000 0.443 390 I N 1.814 122.361 120.570 -0.037 0.000 2.113 390 I HA -0.284 3.889 4.170 0.005 0.000 0.238 390 I C 2.319 178.408 176.117 -0.046 0.000 1.070 390 I CA 1.509 62.788 61.300 -0.035 0.000 1.332 390 I CB -1.445 36.534 38.000 -0.035 0.000 1.044 390 I HN 0.204 nan 8.210 nan 0.000 0.402 391 L N 0.118 121.303 121.223 -0.062 0.000 2.005 391 L HA -0.115 4.228 4.340 0.005 0.000 0.207 391 L C 2.301 179.132 176.870 -0.064 0.000 1.072 391 L CA 1.128 55.922 54.840 -0.075 0.000 0.744 391 L CB -0.624 41.381 42.059 -0.090 0.000 0.895 391 L HN 0.164 nan 8.230 nan 0.000 0.433 392 L N -0.740 120.403 121.223 -0.134 0.000 2.675 392 L HA 0.014 4.357 4.340 0.005 0.000 0.239 392 L C 1.313 178.164 176.870 -0.032 0.000 1.151 392 L CA 0.089 54.799 54.840 -0.217 0.000 0.905 392 L CB -0.212 41.664 42.059 -0.306 0.000 1.057 392 L HN 0.137 nan 8.230 nan 0.000 0.435 393 S N -0.329 115.380 115.700 0.014 0.000 2.593 393 S HA 0.351 4.824 4.470 0.005 0.000 0.236 393 S C 0.719 175.358 174.600 0.064 0.000 0.991 393 S CA -0.269 57.953 58.200 0.038 0.000 0.963 393 S CB 0.519 63.725 63.200 0.010 0.000 0.865 393 S HN 0.345 nan 8.310 nan 0.000 0.488 394 A N 1.188 124.067 122.820 0.098 0.000 2.282 394 A HA 0.711 5.034 4.320 0.005 0.000 0.319 394 A C 0.234 177.870 177.584 0.086 0.000 1.121 394 A CA -0.430 51.644 52.037 0.061 0.000 0.836 394 A CB 0.523 19.504 19.000 -0.031 0.000 1.146 394 A HN 0.213 nan 8.150 nan 0.000 0.494 395 S N 2.979 118.709 115.700 0.050 0.000 2.488 395 S HA 0.371 4.844 4.470 0.005 0.000 0.278 395 S C -2.071 172.524 174.600 -0.007 0.000 1.259 395 S CA -0.523 57.694 58.200 0.029 0.000 1.061 395 S CB 0.184 63.410 63.200 0.043 0.000 0.910 395 S HN 0.625 nan 8.310 nan 0.000 0.491 396 P HA 0.285 nan 4.420 nan 0.000 0.280 396 P C -0.780 176.409 177.300 -0.184 0.000 1.272 396 P CA -0.698 62.168 63.100 -0.390 0.000 0.819 396 P CB 0.896 31.954 31.700 -1.069 0.000 1.122 397 S N 0.224 115.811 115.700 -0.188 0.000 2.616 397 S HA 0.665 5.137 4.470 0.005 0.000 0.277 397 S C -0.098 174.387 174.600 -0.191 0.000 1.234 397 S CA -0.551 57.509 58.200 -0.232 0.000 1.028 397 S CB 0.302 63.266 63.200 -0.392 0.000 0.988 397 S HN 0.266 nan 8.310 nan 0.000 0.522 398 I N 1.735 122.214 120.570 -0.152 0.000 2.533 398 I HA 0.471 4.644 4.170 0.005 0.000 0.290 398 I C -0.337 175.725 176.117 -0.091 0.000 1.056 398 I CA -0.185 61.045 61.300 -0.117 0.000 1.057 398 I CB 2.422 40.363 38.000 -0.098 0.000 1.240 398 I HN 0.896 nan 8.210 nan 0.000 0.423 399 S N 6.644 122.301 115.700 -0.072 0.000 2.532 399 S HA 0.911 5.384 4.470 0.005 0.000 0.299 399 S C -1.138 173.449 174.600 -0.022 0.000 1.105 399 S CA -0.657 57.519 58.200 -0.041 0.000 1.018 399 S CB 1.738 64.922 63.200 -0.027 0.000 1.021 399 S HN 0.555 nan 8.310 nan 0.000 0.483 400 L N 3.147 124.368 121.223 -0.004 0.000 2.455 400 L HA 0.737 5.080 4.340 0.005 0.000 0.264 400 L C -1.838 175.061 176.870 0.049 0.000 0.968 400 L CA -0.691 54.158 54.840 0.016 0.000 0.827 400 L CB 1.730 43.780 42.059 -0.015 0.000 1.317 400 L HN 0.892 nan 8.230 nan 0.000 0.407 401 I N 4.622 125.255 120.570 0.106 0.000 2.447 401 I HA 0.553 4.726 4.170 0.005 0.000 0.287 401 I C -1.054 175.157 176.117 0.156 0.000 1.023 401 I CA -0.457 60.923 61.300 0.135 0.000 1.083 401 I CB 1.761 39.877 38.000 0.193 0.000 1.245 401 I HN 0.836 nan 8.210 nan 0.000 0.434 402 N N 4.184 122.939 118.700 0.092 0.000 2.934 402 N HA 0.531 5.274 4.740 0.005 0.000 0.253 402 N C 0.211 175.674 175.510 -0.079 0.000 1.466 402 N CA -0.566 52.520 53.050 0.060 0.000 0.858 402 N CB 1.076 39.556 38.487 -0.011 0.000 1.459 402 N HN 0.394 nan 8.380 nan 0.000 0.532 403 A N 0.255 122.839 122.820 -0.393 0.000 1.883 403 A HA -0.265 4.058 4.320 0.005 0.000 0.217 403 A C 1.570 179.035 177.584 -0.197 0.000 1.186 403 A CA 2.441 54.270 52.037 -0.348 0.000 0.624 403 A CB -1.395 17.216 19.000 -0.647 0.000 0.822 403 A HN 0.894 nan 8.150 nan 0.000 0.444 404 N N -2.143 116.435 118.700 -0.203 0.000 2.395 404 N HA 0.288 5.031 4.740 0.005 0.000 0.175 404 N C 1.126 176.592 175.510 -0.074 0.000 1.029 404 N CA 1.319 54.300 53.050 -0.116 0.000 0.897 404 N CB -0.434 37.988 38.487 -0.107 0.000 0.991 404 N HN 0.901 nan 8.380 nan 0.000 0.441 405 G N -0.018 108.741 108.800 -0.068 0.000 2.143 405 G HA2 -0.319 3.644 3.960 0.005 0.000 0.248 405 G HA3 -0.319 3.644 3.960 0.005 0.000 0.248 405 G C -0.465 174.413 174.900 -0.036 0.000 0.991 405 G CA 0.490 45.566 45.100 -0.039 0.000 0.689 405 G HN 0.854 nan 8.290 nan 0.000 0.522 406 E N -0.134 120.039 120.200 -0.045 0.000 2.227 406 E HA 0.742 5.095 4.350 0.005 0.000 0.268 406 E C 0.324 176.900 176.600 -0.040 0.000 0.907 406 E CA -1.366 55.011 56.400 -0.039 0.000 0.786 406 E CB 1.504 31.181 29.700 -0.038 0.000 1.191 406 E HN 0.205 nan 8.360 nan 0.000 0.411 407 L N 2.713 123.915 121.223 -0.036 0.000 2.467 407 L HA 0.264 4.607 4.340 0.005 0.000 0.270 407 L C -1.668 175.175 176.870 -0.044 0.000 1.205 407 L CA -1.637 53.180 54.840 -0.040 0.000 0.828 407 L CB 0.117 42.155 42.059 -0.035 0.000 1.101 407 L HN 0.568 nan 8.230 nan 0.000 0.479 408 P HA 0.168 nan 4.420 nan 0.000 0.276 408 P C -0.657 176.611 177.300 -0.052 0.000 1.244 408 P CA -0.616 62.444 63.100 -0.067 0.000 0.801 408 P CB 1.106 32.743 31.700 -0.106 0.000 1.006 409 K N 1.598 121.976 120.400 -0.038 0.000 2.057 409 K HA -0.062 4.261 4.320 0.005 0.000 0.207 409 K C 2.107 178.718 176.600 0.020 0.000 1.049 409 K CA 1.962 58.251 56.287 0.003 0.000 0.931 409 K CB -1.449 31.067 32.500 0.028 0.000 0.714 409 K HN 0.479 nan 8.250 nan 0.000 0.440 410 A N 0.544 123.323 122.820 -0.069 0.000 2.186 410 A HA -0.075 4.248 4.320 0.005 0.000 0.219 410 A C 0.859 178.401 177.584 -0.069 0.000 1.159 410 A CA 0.690 52.618 52.037 -0.181 0.000 0.680 410 A CB -0.437 18.031 19.000 -0.885 0.000 0.787 410 A HN 0.187 nan 8.150 nan 0.000 0.467 411 L N 0.935 122.125 121.223 -0.055 0.000 2.423 411 L HA 0.240 4.583 4.340 0.005 0.000 0.249 411 L C 0.275 177.158 176.870 0.022 0.000 1.276 411 L CA 0.191 55.015 54.840 -0.028 0.000 1.199 411 L CB -0.227 41.802 42.059 -0.051 0.000 1.407 411 L HN 0.253 nan 8.230 nan 0.000 0.410 412 I N -1.207 119.410 120.570 0.078 0.000 2.966 412 I HA 0.046 4.219 4.170 0.005 0.000 0.295 412 I C 0.737 176.946 176.117 0.154 0.000 0.731 412 I CA -0.272 61.086 61.300 0.096 0.000 2.803 412 I CB -0.577 37.483 38.000 0.100 0.000 1.575 412 I HN 0.229 nan 8.210 nan 0.000 0.508 413 H N 3.896 123.005 119.070 0.065 0.000 3.192 413 H HA 0.158 4.717 4.556 0.005 0.000 0.295 413 H C -0.506 174.858 175.328 0.059 0.000 0.943 413 H CA 0.524 56.604 56.048 0.053 0.000 1.416 413 H CB 0.300 30.090 29.762 0.047 0.000 1.434 413 H HN 0.299 nan 8.280 nan 0.000 0.565 414 L N 5.770 127.185 121.223 0.319 0.000 2.434 414 L HA 0.154 4.496 4.340 0.005 0.000 0.255 414 L C -1.294 175.661 176.870 0.141 0.000 1.248 414 L CA -0.037 54.879 54.840 0.128 0.000 0.870 414 L CB 0.498 42.603 42.059 0.076 0.000 1.029 414 L HN 0.740 nan 8.230 nan 0.000 0.514 415 E N 0.000 120.301 120.200 0.168 0.000 2.725 415 E HA 0.000 4.353 4.350 0.005 0.000 0.291 415 E CA 0.000 56.472 56.400 0.120 0.000 0.976 415 E CB 0.000 29.775 29.700 0.124 0.000 0.812 415 E HN 0.000 nan 8.360 nan 0.000 0.440