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 1rvz_1_E DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDPL LPVRSWSYIV ETPNSENGIc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKE SSWPNHNTNG VTAAcSHEGK SSFYRNLLWL DATA SEQUENCE TEKEGSYPKL KNSYVNKKGK EVLVLWGIHH PPNSKEQQNL YQNENAYVSV DATA SEQUENCE VTSNYNRRFT PEIAERPKVR DQAGRMNYYW TLLKPGDTII FEANGNLIAP DATA SEQUENCE MYAFALRRGF GSGIITSNAS MHEcNTKcQT PLGAINSSLP YQNIHPVTIG DATA SEQUENCE EcPKYVRSAK LRMVTGLRNI PAR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.001 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 T N 1.839 116.393 114.554 -0.001 0.000 2.881 6 T HA 0.605 4.955 4.350 -0.000 0.000 0.290 6 T C -0.399 174.301 174.700 -0.001 0.000 1.000 6 T CA -0.482 61.617 62.100 -0.001 0.000 0.978 6 T CB 1.541 70.407 68.868 -0.002 0.000 0.997 6 T HN 0.319 nan 8.240 nan 0.000 0.443 7 I N 2.793 123.363 120.570 0.000 0.000 2.378 7 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 7 I C -0.775 175.344 176.117 0.002 0.000 0.992 7 I CA -0.461 60.840 61.300 0.001 0.000 1.154 7 I CB 0.399 38.401 38.000 0.003 0.000 1.315 7 I HN 0.666 nan 8.210 nan 0.000 0.448 8 C N 6.981 126.281 119.300 -0.000 0.000 2.454 8 C HA 0.608 5.068 4.460 -0.000 0.000 0.336 8 C C -0.265 174.729 174.990 0.006 0.000 1.189 8 C CA -0.644 58.374 59.018 -0.000 0.000 1.877 8 C CB 1.195 28.928 27.740 -0.011 0.000 2.348 8 C HN 0.531 nan 8.230 nan 0.000 0.508 9 I N 2.374 122.953 120.570 0.015 0.000 2.339 9 I HA 0.695 4.865 4.170 -0.000 0.000 0.290 9 I C 0.719 176.859 176.117 0.038 0.000 0.994 9 I CA 0.694 62.013 61.300 0.031 0.000 1.191 9 I CB 1.014 39.039 38.000 0.042 0.000 1.343 9 I HN 0.905 nan 8.210 nan 0.000 0.458 10 G N 4.724 113.545 108.800 0.035 0.000 2.921 10 G HA2 0.724 4.684 3.960 -0.000 0.000 0.291 10 G HA3 0.724 4.684 3.960 -0.000 0.000 0.291 10 G C -1.830 173.126 174.900 0.093 0.000 1.370 10 G CA -0.522 44.575 45.100 -0.005 0.000 0.847 10 G HN 0.426 nan 8.290 nan 0.000 0.532 11 Y N -2.154 118.168 120.300 0.038 0.000 2.553 11 Y HA 0.744 5.294 4.550 -0.000 0.000 0.347 11 Y C -0.050 175.902 175.900 0.087 0.000 1.019 11 Y CA -1.539 56.600 58.100 0.066 0.000 1.032 11 Y CB 0.764 39.259 38.460 0.058 0.000 1.284 11 Y HN 0.817 nan 8.280 nan 0.000 0.466 12 H N 1.370 120.553 119.070 0.189 0.000 2.983 12 H HA 0.519 5.075 4.556 -0.000 0.000 0.361 12 H C -0.743 174.673 175.328 0.146 0.000 1.145 12 H CA 1.002 57.128 56.048 0.130 0.000 1.404 12 H CB 0.512 30.369 29.762 0.159 0.000 1.356 12 H HN 1.064 nan 8.280 nan 0.000 0.612 13 A N 3.246 125.630 122.820 -0.727 0.000 2.608 13 A HA 0.536 4.856 4.320 -0.000 0.000 0.292 13 A C -1.213 176.009 177.584 -0.604 0.000 1.066 13 A CA -0.306 51.469 52.037 -0.436 0.000 0.676 13 A CB 1.411 20.284 19.000 -0.213 0.000 1.277 13 A HN 1.066 nan 8.150 nan 0.000 0.413 14 N N -1.071 117.462 118.700 -0.278 0.000 3.449 14 N HA 0.257 4.996 4.740 -0.000 0.000 0.312 14 N C -0.510 174.945 175.510 -0.092 0.000 1.557 14 N CA -0.097 52.852 53.050 -0.169 0.000 0.864 14 N CB 0.034 38.468 38.487 -0.089 0.000 1.799 14 N HN 0.544 nan 8.380 nan 0.000 0.554 15 N N -1.494 117.170 118.700 -0.061 0.000 2.270 15 N HA 0.150 4.890 4.740 -0.000 0.000 0.198 15 N C -0.491 174.993 175.510 -0.042 0.000 1.117 15 N CA -0.348 52.676 53.050 -0.044 0.000 0.845 15 N CB 0.296 38.766 38.487 -0.030 0.000 0.980 15 N HN 0.498 nan 8.380 nan 0.000 0.486 16 S N -0.029 115.635 115.700 -0.059 0.000 2.560 16 S HA 0.083 4.553 4.470 -0.000 0.000 0.284 16 S C 0.962 175.537 174.600 -0.042 0.000 1.327 16 S CA 0.177 58.341 58.200 -0.060 0.000 1.055 16 S CB 0.297 63.434 63.200 -0.105 0.000 0.868 16 S HN 0.511 nan 8.310 nan 0.000 0.506 17 T N 0.584 115.120 114.554 -0.030 0.000 3.182 17 T HA 0.265 4.615 4.350 -0.000 0.000 0.277 17 T C -0.348 174.342 174.700 -0.016 0.000 1.013 17 T CA -0.648 61.440 62.100 -0.020 0.000 0.900 17 T CB -0.204 68.654 68.868 -0.016 0.000 1.098 17 T HN 0.483 nan 8.240 nan 0.000 0.543 18 D N 3.816 124.205 120.400 -0.019 0.000 2.443 18 D HA 0.312 4.952 4.640 -0.000 0.000 0.239 18 D C 0.546 176.842 176.300 -0.006 0.000 1.136 18 D CA 0.732 54.726 54.000 -0.010 0.000 0.879 18 D CB 1.173 41.968 40.800 -0.009 0.000 1.195 18 D HN 0.582 nan 8.370 nan 0.000 0.443 19 T N -1.947 112.605 114.554 -0.003 0.000 2.900 19 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 19 T C -0.224 174.475 174.700 -0.002 0.000 1.044 19 T CA -0.925 61.173 62.100 -0.003 0.000 0.995 19 T CB 1.436 70.301 68.868 -0.005 0.000 1.072 19 T HN 0.247 nan 8.240 nan 0.000 0.473 20 V N -1.439 118.473 119.914 -0.002 0.000 3.114 20 V HA 0.742 4.862 4.120 -0.000 0.000 0.308 20 V C -1.515 174.575 176.094 -0.007 0.000 1.168 20 V CA -1.114 61.184 62.300 -0.003 0.000 1.015 20 V CB 2.242 34.066 31.823 0.002 0.000 1.050 20 V HN 0.951 nan 8.190 nan 0.000 0.433 21 D N 1.936 122.329 120.400 -0.012 0.000 2.181 21 D HA 0.692 5.332 4.640 -0.000 0.000 0.248 21 D C 0.084 176.376 176.300 -0.013 0.000 1.020 21 D CA 0.146 54.138 54.000 -0.014 0.000 0.891 21 D CB 2.268 43.056 40.800 -0.020 0.000 1.187 21 D HN 1.065 nan 8.370 nan 0.000 0.443 22 T N -3.127 111.419 114.554 -0.013 0.000 2.858 22 T HA 0.347 4.696 4.350 -0.000 0.000 0.285 22 T C 1.161 175.853 174.700 -0.014 0.000 1.052 22 T CA -0.683 61.410 62.100 -0.012 0.000 1.009 22 T CB 0.646 69.507 68.868 -0.011 0.000 1.241 22 T HN -0.013 nan 8.240 nan 0.000 0.542 23 V N 0.625 120.532 119.914 -0.013 0.000 2.453 23 V HA 0.025 4.145 4.120 -0.000 0.000 0.247 23 V C 2.355 178.442 176.094 -0.012 0.000 1.048 23 V CA 1.343 63.635 62.300 -0.013 0.000 1.049 23 V CB -1.070 30.746 31.823 -0.012 0.000 0.672 23 V HN 0.717 nan 8.190 nan 0.000 0.457 24 L N -0.877 120.339 121.223 -0.011 0.000 2.416 24 L HA 0.292 4.632 4.340 -0.000 0.000 0.216 24 L C 0.928 177.792 176.870 -0.010 0.000 1.098 24 L CA 0.541 55.375 54.840 -0.010 0.000 0.840 24 L CB 0.261 42.314 42.059 -0.010 0.000 0.981 24 L HN 0.364 nan 8.230 nan 0.000 0.462 25 E N 0.366 120.560 120.200 -0.010 0.000 2.321 25 E HA 0.329 4.679 4.350 -0.000 0.000 0.278 25 E C -1.205 175.389 176.600 -0.010 0.000 0.902 25 E CA -0.613 55.781 56.400 -0.010 0.000 0.758 25 E CB 1.857 31.552 29.700 -0.009 0.000 1.213 25 E HN -0.043 nan 8.360 nan 0.000 0.426 26 K N 2.153 122.547 120.400 -0.010 0.000 2.106 26 K HA 0.381 4.701 4.320 -0.000 0.000 0.246 26 K C -0.286 176.309 176.600 -0.009 0.000 0.987 26 K CA -0.879 55.401 56.287 -0.011 0.000 0.904 26 K CB 0.647 33.140 32.500 -0.012 0.000 1.071 26 K HN 0.518 nan 8.250 nan 0.000 0.453 27 N N 0.400 119.095 118.700 -0.009 0.000 2.688 27 N HA -0.160 4.580 4.740 -0.000 0.000 0.258 27 N C -1.248 174.259 175.510 -0.006 0.000 1.016 27 N CA 0.385 53.431 53.050 -0.008 0.000 0.747 27 N CB -0.896 37.587 38.487 -0.008 0.000 0.895 27 N HN 0.201 nan 8.380 nan 0.000 0.543 28 V N 1.486 121.397 119.914 -0.005 0.000 2.385 28 V HA 0.140 4.259 4.120 -0.000 0.000 0.269 28 V C 0.953 177.047 176.094 -0.001 0.000 1.043 28 V CA -0.365 61.933 62.300 -0.003 0.000 0.906 28 V CB 1.569 33.390 31.823 -0.003 0.000 0.995 28 V HN 0.215 nan 8.190 nan 0.000 0.467 29 T N 5.772 120.326 114.554 -0.001 0.000 2.888 29 T HA 0.395 4.745 4.350 -0.000 0.000 0.301 29 T C 0.022 174.724 174.700 0.004 0.000 1.001 29 T CA -0.029 62.070 62.100 -0.001 0.000 1.147 29 T CB 0.847 69.713 68.868 -0.004 0.000 0.931 29 T HN 0.722 nan 8.240 nan 0.000 0.541 30 V N 0.722 120.638 119.914 0.002 0.000 3.040 30 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 30 V C 1.204 177.292 176.094 -0.010 0.000 1.115 30 V CA -0.495 61.813 62.300 0.014 0.000 0.998 30 V CB 1.358 33.198 31.823 0.028 0.000 1.042 30 V HN 0.841 nan 8.190 nan 0.000 0.433 31 T N -0.554 114.004 114.554 0.007 0.000 2.812 31 T HA 0.051 4.401 4.350 -0.000 0.000 0.264 31 T C 0.542 174.980 174.700 -0.437 0.000 1.042 31 T CA 1.601 63.622 62.100 -0.133 0.000 1.140 31 T CB -0.540 68.386 68.868 0.097 0.000 0.870 31 T HN 0.913 nan 8.240 nan 0.000 0.445 32 H N 0.301 119.410 119.070 0.065 0.000 2.806 32 H HA 0.717 5.273 4.556 -0.000 0.000 0.367 32 H C -0.662 174.681 175.328 0.026 0.000 1.136 32 H CA -0.432 55.639 56.048 0.039 0.000 1.178 32 H CB 2.193 31.970 29.762 0.024 0.000 1.718 32 H HN 0.473 nan 8.280 nan 0.000 0.540 33 S N 0.765 116.541 115.700 0.127 0.000 2.588 33 S HA 0.704 5.173 4.470 -0.000 0.000 0.269 33 S C -1.667 172.969 174.600 0.061 0.000 1.157 33 S CA -0.869 57.376 58.200 0.076 0.000 0.824 33 S CB 1.278 64.507 63.200 0.047 0.000 1.126 33 S HN 0.375 nan 8.310 nan 0.000 0.464 34 V N 1.868 121.810 119.914 0.047 0.000 2.656 34 V HA 0.527 4.647 4.120 -0.000 0.000 0.307 34 V C -0.070 176.047 176.094 0.039 0.000 1.051 34 V CA -0.843 61.481 62.300 0.041 0.000 0.893 34 V CB 1.680 33.525 31.823 0.037 0.000 0.999 34 V HN 1.000 nan 8.190 nan 0.000 0.426 35 N N 3.119 121.841 118.700 0.037 0.000 2.472 35 N HA 0.400 5.140 4.740 -0.000 0.000 0.277 35 N C 0.116 175.659 175.510 0.056 0.000 1.081 35 N CA -0.531 52.543 53.050 0.040 0.000 0.973 35 N CB 1.097 39.603 38.487 0.033 0.000 1.105 35 N HN 0.676 nan 8.380 nan 0.000 0.470 36 L N 2.968 124.239 121.223 0.081 0.000 2.766 36 L HA 0.264 4.604 4.340 -0.000 0.000 0.242 36 L C -0.336 176.648 176.870 0.190 0.000 1.136 36 L CA -0.116 54.806 54.840 0.136 0.000 0.933 36 L CB 0.385 42.567 42.059 0.205 0.000 1.241 36 L HN 0.499 nan 8.230 nan 0.000 0.522 37 L N 1.073 122.368 121.223 0.120 0.000 2.294 37 L HA 0.390 4.730 4.340 -0.000 0.000 0.283 37 L C -0.043 176.875 176.870 0.081 0.000 1.015 37 L CA -0.344 54.563 54.840 0.112 0.000 0.831 37 L CB 1.162 43.248 42.059 0.044 0.000 1.217 37 L HN -0.111 nan 8.230 nan 0.000 0.420 38 E N 2.684 122.939 120.200 0.093 0.000 2.257 38 E HA 0.167 4.517 4.350 -0.000 0.000 0.278 38 E C -0.125 176.526 176.600 0.086 0.000 1.049 38 E CA 0.208 56.654 56.400 0.077 0.000 0.876 38 E CB 0.681 30.426 29.700 0.076 0.000 1.035 38 E HN 0.619 nan 8.360 nan 0.000 0.419 39 D N 1.671 122.115 120.400 0.073 0.000 2.503 39 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 39 D C -0.547 175.804 176.300 0.084 0.000 1.183 39 D CA -0.320 53.730 54.000 0.084 0.000 0.827 39 D CB 0.131 40.965 40.800 0.056 0.000 1.034 39 D HN 0.106 nan 8.370 nan 0.000 0.510 40 S N 0.213 115.952 115.700 0.065 0.000 2.454 40 S HA 0.558 5.027 4.470 -0.000 0.000 0.306 40 S C -0.708 173.934 174.600 0.071 0.000 1.100 40 S CA -0.732 57.477 58.200 0.015 0.000 1.087 40 S CB 1.018 64.210 63.200 -0.013 0.000 1.019 40 S HN 0.556 nan 8.310 nan 0.000 0.480 41 H N 0.283 119.361 119.070 0.013 0.000 2.894 41 H HA 0.581 5.137 4.556 -0.000 0.000 0.368 41 H C -0.057 175.265 175.328 -0.010 0.000 1.181 41 H CA -1.052 54.998 56.048 0.005 0.000 1.146 41 H CB 0.323 30.091 29.762 0.009 0.000 1.839 41 H HN 0.352 nan 8.280 nan 0.000 0.557 45 K N -1.067 119.360 120.400 0.045 0.000 7.265 45 K HA -0.150 4.170 4.320 -0.000 0.000 0.656 45 K C -0.804 175.851 176.600 0.091 0.000 2.578 45 K CA 0.282 56.607 56.287 0.065 0.000 1.945 45 K CB -0.632 31.818 32.500 -0.083 0.000 2.193 45 K HN 0.506 nan 8.250 nan 0.000 0.248 46 L N 3.352 124.659 121.223 0.139 0.000 2.307 46 L HA 0.466 4.805 4.340 -0.000 0.000 0.282 46 L C 0.323 177.289 176.870 0.159 0.000 1.051 46 L CA -0.860 54.067 54.840 0.145 0.000 0.804 46 L CB 1.384 43.526 42.059 0.139 0.000 1.197 46 L HN 0.633 nan 8.230 nan 0.000 0.431 47 c N 1.516 120.224 118.600 0.179 0.000 2.871 47 c HA 0.553 5.122 4.570 -0.000 0.000 0.351 47 c C 1.042 175.243 174.090 0.185 0.000 1.338 47 c CA -0.832 55.585 56.329 0.147 0.000 1.686 47 c CB 2.119 44.689 42.510 0.100 0.000 2.135 47 c HN 0.846 nan 8.230 nan 0.000 0.476 48 R N 0.484 121.057 120.500 0.121 0.000 2.244 48 R HA 0.127 4.467 4.340 -0.000 0.000 0.111 48 R C 0.468 176.856 176.300 0.146 0.000 0.601 48 R CA -0.291 55.877 56.100 0.112 0.000 1.800 48 R CB -0.153 30.185 30.300 0.063 0.000 0.620 48 R HN 0.562 nan 8.270 nan 0.000 0.671 49 K N 1.335 121.768 120.400 0.055 0.000 3.766 49 K HA -0.241 4.079 4.320 -0.000 0.000 0.198 49 K C 0.675 177.296 176.600 0.034 0.000 0.358 49 K CA 0.794 57.103 56.287 0.037 0.000 0.775 49 K CB -1.309 31.210 32.500 0.032 0.000 0.807 49 K HN 0.870 nan 8.250 nan 0.000 0.383 50 G N 0.286 109.108 108.800 0.037 0.000 2.267 50 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 50 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 50 G C 0.265 175.181 174.900 0.026 0.000 0.998 50 G CA 0.121 45.238 45.100 0.028 0.000 0.620 50 G HN 0.426 nan 8.290 nan 0.000 0.529 51 I N 1.855 122.445 120.570 0.033 0.000 2.336 51 I HA 0.605 4.775 4.170 -0.000 0.000 0.292 51 I C 0.883 177.013 176.117 0.022 0.000 0.991 51 I CA -0.453 60.859 61.300 0.020 0.000 1.227 51 I CB 1.712 39.717 38.000 0.009 0.000 1.366 51 I HN 0.289 nan 8.210 nan 0.000 0.466 52 A N 9.197 132.012 122.820 -0.008 0.000 2.371 52 A HA 0.576 4.895 4.320 -0.000 0.000 0.257 52 A C -2.301 175.199 177.584 -0.139 0.000 1.089 52 A CA -1.183 50.819 52.037 -0.057 0.000 0.794 52 A CB -0.138 18.831 19.000 -0.052 0.000 1.029 52 A HN 0.458 nan 8.150 nan 0.000 0.488 53 P HA 0.304 nan 4.420 nan 0.000 0.277 53 P C -0.842 176.225 177.300 -0.388 0.000 1.271 53 P CA -0.450 62.264 63.100 -0.642 0.000 0.795 53 P CB 0.758 31.533 31.700 -1.542 0.000 1.101 54 L N 1.078 122.026 121.223 -0.460 0.000 2.264 54 L HA 0.278 4.618 4.340 -0.000 0.000 0.289 54 L C -0.071 176.476 176.870 -0.538 0.000 1.044 54 L CA 0.092 54.600 54.840 -0.553 0.000 0.807 54 L CB 0.308 41.741 42.059 -1.043 0.000 1.192 54 L HN 0.228 nan 8.230 nan 0.000 0.425 55 Q N 5.666 125.219 119.800 -0.411 0.000 2.398 55 Q HA 0.285 4.625 4.340 -0.000 0.000 0.251 55 Q C 0.611 176.401 176.000 -0.349 0.000 0.999 55 Q CA -0.273 55.333 55.803 -0.328 0.000 0.874 55 Q CB 1.537 30.141 28.738 -0.222 0.000 1.215 55 Q HN 0.791 nan 8.270 nan 0.000 0.470 56 L N 1.583 122.581 121.223 -0.373 0.000 2.313 56 L HA -0.021 4.319 4.340 -0.000 0.000 0.214 56 L C 1.420 178.168 176.870 -0.203 0.000 1.119 56 L CA 0.764 55.397 54.840 -0.346 0.000 0.809 56 L CB -0.753 41.101 42.059 -0.342 0.000 0.933 56 L HN 1.013 nan 8.230 nan 0.000 0.449 57 G N 2.014 110.715 108.800 -0.166 0.000 2.634 57 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.318 57 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.318 57 G C 1.031 175.881 174.900 -0.083 0.000 1.207 57 G CA 0.737 45.770 45.100 -0.110 0.000 0.987 57 G HN 0.370 nan 8.290 nan 0.000 0.547 58 K N 1.097 121.459 120.400 -0.063 0.000 2.486 58 K HA 0.185 4.505 4.320 -0.000 0.000 0.194 58 K C 0.927 177.504 176.600 -0.038 0.000 1.033 58 K CA 1.245 57.507 56.287 -0.042 0.000 1.004 58 K CB -0.831 31.653 32.500 -0.027 0.000 0.798 58 K HN 0.550 nan 8.250 nan 0.000 0.495 59 c N 2.251 120.820 118.600 -0.052 0.000 2.401 59 c HA 0.463 5.033 4.570 -0.000 0.000 0.356 59 c C 0.239 174.301 174.090 -0.047 0.000 1.192 59 c CA -0.860 55.448 56.329 -0.035 0.000 2.028 59 c CB 1.119 43.618 42.510 -0.018 0.000 2.344 59 c HN 0.699 nan 8.230 nan 0.000 0.525 60 N N 0.068 118.763 118.700 -0.009 0.000 2.619 60 N HA 0.447 5.187 4.740 -0.000 0.000 0.294 60 N C 0.690 176.248 175.510 0.079 0.000 1.279 60 N CA -0.800 52.252 53.050 0.004 0.000 0.867 60 N CB 0.202 38.702 38.487 0.020 0.000 1.329 60 N HN 0.340 nan 8.380 nan 0.000 0.557 61 I N -0.326 120.311 120.570 0.111 0.000 2.145 61 I HA -0.326 3.844 4.170 -0.000 0.000 0.244 61 I C 2.235 178.452 176.117 0.168 0.000 1.075 61 I CA 2.102 63.531 61.300 0.215 0.000 1.332 61 I CB -1.945 36.083 38.000 0.046 0.000 1.033 61 I HN 0.790 nan 8.210 nan 0.000 0.410 62 A N 0.982 123.866 122.820 0.106 0.000 1.865 62 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 62 A C 2.541 180.130 177.584 0.009 0.000 1.191 62 A CA 2.130 54.145 52.037 -0.036 0.000 0.623 62 A CB -1.433 17.357 19.000 -0.350 0.000 0.826 62 A HN 0.450 nan 8.150 nan 0.000 0.444 63 G N -1.760 107.060 108.800 0.032 0.000 2.432 63 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 63 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 63 G C 1.351 176.332 174.900 0.135 0.000 1.135 63 G CA 1.187 46.329 45.100 0.069 0.000 0.767 63 G HN 0.716 nan 8.290 nan 0.000 0.550 64 W N 1.288 122.550 121.300 -0.063 0.000 2.380 64 W HA 0.076 4.736 4.660 -0.000 0.000 0.317 64 W C 2.207 178.701 176.519 -0.042 0.000 1.196 64 W CA 1.097 58.402 57.345 -0.065 0.000 1.307 64 W CB -0.698 28.686 29.460 -0.126 0.000 1.157 64 W HN 0.112 nan 8.180 nan 0.000 0.483 65 L N 0.404 121.439 121.223 -0.312 0.000 2.141 65 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 65 L C 2.476 179.254 176.870 -0.155 0.000 1.094 65 L CA 1.081 55.605 54.840 -0.526 0.000 0.763 65 L CB -0.811 40.918 42.059 -0.550 0.000 0.908 65 L HN 0.065 nan 8.230 nan 0.000 0.437 66 L N -0.592 120.565 121.223 -0.111 0.000 2.341 66 L HA 0.099 4.439 4.340 -0.000 0.000 0.214 66 L C 1.218 178.067 176.870 -0.036 0.000 1.115 66 L CA 0.620 55.346 54.840 -0.191 0.000 0.820 66 L CB -0.392 41.361 42.059 -0.509 0.000 0.944 66 L HN 0.476 nan 8.230 nan 0.000 0.452 67 G N 1.244 110.074 108.800 0.049 0.000 2.255 67 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.239 67 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.239 67 G C -0.040 174.926 174.900 0.110 0.000 1.083 67 G CA -0.114 45.030 45.100 0.074 0.000 0.826 67 G HN 0.344 nan 8.290 nan 0.000 0.493 68 N N 0.539 119.324 118.700 0.141 0.000 2.412 68 N HA 0.153 4.892 4.740 -0.000 0.000 0.258 68 N C -0.339 175.143 175.510 -0.045 0.000 1.236 68 N CA -1.083 51.999 53.050 0.054 0.000 0.882 68 N CB 1.037 39.563 38.487 0.066 0.000 1.066 68 N HN 0.098 nan 8.380 nan 0.000 0.465 69 P HA -0.143 nan 4.420 nan 0.000 0.218 69 P C 0.140 177.309 177.300 -0.218 0.000 1.146 69 P CA 1.406 64.358 63.100 -0.247 0.000 0.820 69 P CB 0.202 31.772 31.700 -0.217 0.000 0.778 70 E N -2.008 118.170 120.200 -0.036 0.000 2.463 70 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 70 E C 0.256 176.868 176.600 0.021 0.000 1.083 70 E CA 0.132 56.558 56.400 0.043 0.000 0.872 70 E CB -0.261 29.476 29.700 0.061 0.000 0.966 70 E HN 0.310 nan 8.360 nan 0.000 0.491 71 c N 0.518 119.119 118.600 0.001 0.000 3.125 71 c HA 0.152 4.722 4.570 -0.000 0.000 0.284 71 c C 1.443 175.549 174.090 0.027 0.000 1.386 71 c CA -0.828 55.516 56.329 0.024 0.000 1.763 71 c CB -0.316 42.236 42.510 0.068 0.000 2.377 71 c HN 0.332 nan 8.230 nan 0.000 0.620 72 D N 2.984 123.376 120.400 -0.014 0.000 2.149 72 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 72 D C -0.659 175.653 176.300 0.021 0.000 1.001 72 D CA 1.733 55.724 54.000 -0.015 0.000 0.849 72 D CB -1.239 39.527 40.800 -0.056 0.000 0.939 72 D HN 0.319 nan 8.370 nan 0.000 0.449 73 P HA -0.069 nan 4.420 nan 0.000 0.226 73 P C 1.263 178.572 177.300 0.016 0.000 1.146 73 P CA 0.755 63.864 63.100 0.015 0.000 0.773 73 P CB -0.048 31.652 31.700 -0.001 0.000 0.772 74 L N -2.383 118.861 121.223 0.035 0.000 2.477 74 L HA 0.055 4.395 4.340 -0.000 0.000 0.220 74 L C 2.148 179.132 176.870 0.191 0.000 1.106 74 L CA 0.156 55.030 54.840 0.057 0.000 0.851 74 L CB -0.620 41.455 42.059 0.026 0.000 0.994 74 L HN -0.067 nan 8.230 nan 0.000 0.462 75 L N 1.112 122.431 121.223 0.160 0.000 2.051 75 L HA -0.182 4.157 4.340 -0.000 0.000 0.214 75 L C 0.141 177.127 176.870 0.193 0.000 1.076 75 L CA 1.624 56.561 54.840 0.162 0.000 0.758 75 L CB -1.816 40.270 42.059 0.045 0.000 0.890 75 L HN 0.361 nan 8.230 nan 0.000 0.433 76 P HA 0.013 nan 4.420 nan 0.000 0.230 76 P C 0.584 178.006 177.300 0.203 0.000 1.168 76 P CA 0.425 63.619 63.100 0.156 0.000 0.793 76 P CB 0.163 31.922 31.700 0.098 0.000 0.851 77 V N 2.269 122.308 119.914 0.209 0.000 2.557 77 V HA -0.014 4.106 4.120 -0.000 0.000 0.301 77 V C 1.841 178.148 176.094 0.356 0.000 1.026 77 V CA 0.718 63.147 62.300 0.215 0.000 1.137 77 V CB 0.084 31.976 31.823 0.116 0.000 0.917 77 V HN 0.122 nan 8.190 nan 0.000 0.484 78 R N 2.132 122.803 120.500 0.285 0.000 2.369 78 R HA 0.200 4.540 4.340 -0.000 0.000 0.210 78 R C 0.446 176.769 176.300 0.038 0.000 0.881 78 R CA 0.548 56.808 56.100 0.268 0.000 1.031 78 R CB 0.843 31.273 30.300 0.217 0.000 1.184 78 R HN 0.790 nan 8.270 nan 0.000 0.581 79 S N -0.415 115.309 115.700 0.040 0.000 2.588 79 S HA 0.674 5.144 4.470 -0.000 0.000 0.275 79 S C -1.521 173.075 174.600 -0.008 0.000 1.130 79 S CA -0.965 57.054 58.200 -0.302 0.000 0.855 79 S CB 1.747 64.802 63.200 -0.241 0.000 1.116 79 S HN 0.337 nan 8.310 nan 0.000 0.472 80 W N -0.393 120.823 121.300 -0.139 0.000 3.059 80 W HA 0.650 5.310 4.660 -0.000 0.000 0.329 80 W C 0.259 176.712 176.519 -0.110 0.000 1.246 80 W CA -0.261 56.984 57.345 -0.165 0.000 1.190 80 W CB 0.387 29.699 29.460 -0.247 0.000 1.423 80 W HN 0.738 nan 8.180 nan 0.000 0.571 81 S N -0.442 115.323 115.700 0.108 0.000 2.492 81 S HA 0.352 4.822 4.470 -0.000 0.000 0.218 81 S C -0.141 174.675 174.600 0.359 0.000 1.016 81 S CA 0.940 59.233 58.200 0.156 0.000 0.916 81 S CB -0.333 62.989 63.200 0.204 0.000 0.791 81 S HN 0.965 nan 8.310 nan 0.000 0.513 82 Y N -1.410 119.027 120.300 0.229 0.000 2.702 82 Y HA 0.706 5.256 4.550 -0.000 0.000 0.336 82 Y C -1.659 174.255 175.900 0.022 0.000 1.203 82 Y CA -1.809 56.380 58.100 0.149 0.000 1.072 82 Y CB 0.555 39.038 38.460 0.038 0.000 1.327 82 Y HN -0.045 nan 8.280 nan 0.000 0.456 83 I N 2.673 123.251 120.570 0.012 0.000 2.412 83 I HA 0.607 4.777 4.170 -0.000 0.000 0.296 83 I C -0.992 175.038 176.117 -0.144 0.000 0.987 83 I CA -1.340 59.788 61.300 -0.287 0.000 1.180 83 I CB 1.914 39.691 38.000 -0.371 0.000 1.340 83 I HN 0.472 nan 8.210 nan 0.000 0.455 84 V N 5.649 125.415 119.914 -0.246 0.000 2.444 84 V HA 0.379 4.499 4.120 -0.000 0.000 0.294 84 V C -0.252 175.735 176.094 -0.179 0.000 1.022 84 V CA -0.669 61.548 62.300 -0.139 0.000 0.850 84 V CB 1.669 33.428 31.823 -0.107 0.000 0.992 84 V HN 0.706 nan 8.190 nan 0.000 0.426 85 E N 1.924 122.048 120.200 -0.127 0.000 2.235 85 E HA 0.701 5.050 4.350 -0.000 0.000 0.265 85 E C -0.371 176.180 176.600 -0.082 0.000 0.940 85 E CA -0.558 55.773 56.400 -0.116 0.000 0.819 85 E CB 2.414 32.057 29.700 -0.095 0.000 1.206 85 E HN 0.840 nan 8.360 nan 0.000 0.409 86 T N -1.887 112.624 114.554 -0.071 0.000 2.940 86 T HA 0.349 4.699 4.350 -0.000 0.000 0.288 86 T C -2.264 172.412 174.700 -0.039 0.000 1.045 86 T CA -2.088 59.981 62.100 -0.052 0.000 1.018 86 T CB 1.575 70.412 68.868 -0.051 0.000 1.151 86 T HN 0.056 nan 8.240 nan 0.000 0.529 87 P HA 0.044 nan 4.420 nan 0.000 0.225 87 P C 0.325 177.613 177.300 -0.020 0.000 1.148 87 P CA 0.758 63.846 63.100 -0.020 0.000 0.779 87 P CB -0.178 31.514 31.700 -0.014 0.000 0.780 88 N N -1.838 116.848 118.700 -0.025 0.000 2.295 88 N HA 0.059 4.799 4.740 -0.000 0.000 0.221 88 N C -0.384 175.109 175.510 -0.028 0.000 1.129 88 N CA 0.109 53.146 53.050 -0.023 0.000 0.836 88 N CB -0.193 38.281 38.487 -0.022 0.000 1.040 88 N HN -0.139 nan 8.380 nan 0.000 0.494 89 S N 1.297 116.977 115.700 -0.033 0.000 3.919 89 S HA 0.088 4.558 4.470 -0.000 0.000 0.245 89 S C 0.724 175.309 174.600 -0.026 0.000 1.344 89 S CA -0.243 57.935 58.200 -0.036 0.000 0.896 89 S CB 0.129 63.301 63.200 -0.047 0.000 1.557 89 S HN 0.239 nan 8.310 nan 0.000 0.468 90 E N 1.637 121.824 120.200 -0.022 0.000 2.251 90 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 90 E C -0.048 176.541 176.600 -0.017 0.000 0.964 90 E CA 0.206 56.595 56.400 -0.018 0.000 0.868 90 E CB -0.139 29.553 29.700 -0.014 0.000 0.828 90 E HN 0.588 nan 8.360 nan 0.000 0.481 91 N N 1.639 120.331 118.700 -0.013 0.000 2.434 91 N HA 0.154 4.893 4.740 -0.000 0.000 0.273 91 N C 0.322 175.829 175.510 -0.005 0.000 1.210 91 N CA -0.179 52.867 53.050 -0.006 0.000 0.992 91 N CB 0.727 39.215 38.487 0.002 0.000 1.355 91 N HN 0.095 nan 8.380 nan 0.000 0.495 92 G N 1.991 110.780 108.800 -0.018 0.000 3.267 92 G HA2 0.308 4.268 3.960 -0.000 0.000 0.200 92 G HA3 0.308 4.268 3.960 -0.000 0.000 0.200 92 G C 0.156 175.044 174.900 -0.020 0.000 1.603 92 G CA -0.503 44.572 45.100 -0.041 0.000 0.753 92 G HN 0.315 nan 8.290 nan 0.000 0.755 93 I N 1.509 122.037 120.570 -0.070 0.000 2.752 93 I HA 0.042 4.211 4.170 -0.000 0.000 0.287 93 I C 1.446 177.611 176.117 0.080 0.000 1.188 93 I CA -0.276 61.004 61.300 -0.034 0.000 1.427 93 I CB 1.220 39.157 38.000 -0.106 0.000 1.365 93 I HN 0.589 nan 8.210 nan 0.000 0.585 94 c N 4.022 122.728 118.600 0.177 0.000 3.097 94 c HA 0.215 4.785 4.570 -0.000 0.000 0.335 94 c C 0.485 174.657 174.090 0.137 0.000 1.283 94 c CA -0.603 55.768 56.329 0.070 0.000 1.778 94 c CB -0.998 41.467 42.510 -0.076 0.000 2.365 94 c HN 0.644 nan 8.230 nan 0.000 0.627 95 Y N 4.502 124.924 120.300 0.202 0.000 2.335 95 Y HA 0.526 5.076 4.550 -0.000 0.000 0.339 95 Y C -2.173 173.887 175.900 0.267 0.000 0.987 95 Y CA -2.622 55.621 58.100 0.239 0.000 1.140 95 Y CB 1.104 39.749 38.460 0.309 0.000 1.173 95 Y HN 0.096 nan 8.280 nan 0.000 0.486 96 P HA 0.226 nan 4.420 nan 0.000 0.264 96 P C -0.126 177.320 177.300 0.244 0.000 1.183 96 P CA 0.729 63.889 63.100 0.100 0.000 0.763 96 P CB 1.028 32.706 31.700 -0.037 0.000 0.807 97 G N 1.441 110.369 108.800 0.213 0.000 2.317 97 G HA2 0.161 4.121 3.960 -0.000 0.000 0.293 97 G HA3 0.161 4.121 3.960 -0.000 0.000 0.293 97 G C -2.174 172.821 174.900 0.158 0.000 1.287 97 G CA -0.516 44.692 45.100 0.179 0.000 0.850 97 G HN 0.543 nan 8.290 nan 0.000 0.515 98 D N -0.521 119.933 120.400 0.090 0.000 2.192 98 D HA 0.550 5.190 4.640 -0.000 0.000 0.246 98 D C -1.252 175.111 176.300 0.105 0.000 1.042 98 D CA -0.435 53.613 54.000 0.080 0.000 0.847 98 D CB 1.807 42.618 40.800 0.019 0.000 1.186 98 D HN 0.194 nan 8.370 nan 0.000 0.461 99 F N 4.755 124.701 119.950 -0.005 0.000 2.293 99 F HA 0.304 4.831 4.527 -0.000 0.000 0.370 99 F C -0.004 175.810 175.800 0.023 0.000 1.090 99 F CA -1.062 56.927 58.000 -0.018 0.000 1.133 99 F CB 0.360 39.252 39.000 -0.180 0.000 1.360 99 F HN 0.209 nan 8.300 nan 0.000 0.489 100 I N 5.896 126.548 120.570 0.137 0.000 2.668 100 I HA -0.080 4.090 4.170 -0.000 0.000 0.285 100 I C 0.521 176.922 176.117 0.475 0.000 1.168 100 I CA 0.351 61.768 61.300 0.196 0.000 1.424 100 I CB -0.066 37.950 38.000 0.027 0.000 1.377 100 I HN 0.572 nan 8.210 nan 0.000 0.560 101 D N 4.323 124.961 120.400 0.396 0.000 2.708 101 D HA -0.308 4.332 4.640 -0.000 0.000 0.236 101 D C 0.871 177.507 176.300 0.561 0.000 1.146 101 D CA 0.628 54.899 54.000 0.452 0.000 0.662 101 D CB -1.065 39.997 40.800 0.436 0.000 1.059 101 D HN 0.683 nan 8.370 nan 0.000 0.428 102 Y N 0.813 121.246 120.300 0.221 0.000 2.181 102 Y HA -0.172 4.377 4.550 -0.000 0.000 0.288 102 Y C 2.023 177.817 175.900 -0.177 0.000 1.146 102 Y CA 2.252 60.247 58.100 -0.174 0.000 1.164 102 Y CB 0.086 38.319 38.460 -0.378 0.000 0.982 102 Y HN -0.014 nan 8.280 nan 0.000 0.515 103 E N 0.320 120.423 120.200 -0.162 0.000 2.085 103 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 103 E C 2.105 178.596 176.600 -0.183 0.000 0.994 103 E CA 1.594 57.847 56.400 -0.245 0.000 0.801 103 E CB -0.224 29.436 29.700 -0.067 0.000 0.743 103 E HN 0.465 nan 8.360 nan 0.000 0.453 104 E N 0.100 120.300 120.200 -0.001 0.000 2.106 104 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 104 E C 2.110 178.668 176.600 -0.069 0.000 0.984 104 E CA 0.509 56.961 56.400 0.086 0.000 0.806 104 E CB -0.269 29.623 29.700 0.319 0.000 0.750 104 E HN 0.182 nan 8.360 nan 0.000 0.458 105 L N 1.480 122.533 121.223 -0.285 0.000 2.079 105 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 105 L C 2.221 178.756 176.870 -0.559 0.000 1.081 105 L CA 1.675 56.013 54.840 -0.836 0.000 0.752 105 L CB -0.235 41.128 42.059 -1.161 0.000 0.896 105 L HN -0.062 nan 8.230 nan 0.000 0.433 106 R N -0.689 119.491 120.500 -0.533 0.000 2.081 106 R HA -0.188 4.151 4.340 -0.000 0.000 0.235 106 R C 2.213 178.377 176.300 -0.228 0.000 1.131 106 R CA 1.396 57.247 56.100 -0.416 0.000 0.960 106 R CB -0.321 29.676 30.300 -0.505 0.000 0.856 106 R HN 0.369 nan 8.270 nan 0.000 0.436 107 E N 0.575 120.665 120.200 -0.182 0.000 2.077 107 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 107 E C 1.994 178.559 176.600 -0.059 0.000 0.989 107 E CA 1.286 57.634 56.400 -0.086 0.000 0.800 107 E CB 0.096 29.770 29.700 -0.042 0.000 0.746 107 E HN 0.151 nan 8.360 nan 0.000 0.452 108 Q N -0.219 119.527 119.800 -0.090 0.000 2.050 108 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 108 Q C 2.067 178.049 176.000 -0.031 0.000 0.980 108 Q CA 0.889 56.659 55.803 -0.055 0.000 0.840 108 Q CB -0.389 28.281 28.738 -0.113 0.000 0.898 108 Q HN 0.337 nan 8.270 nan 0.000 0.424 109 L N 0.801 121.987 121.223 -0.061 0.000 2.353 109 L HA -0.077 4.263 4.340 -0.000 0.000 0.220 109 L C 2.048 178.994 176.870 0.126 0.000 1.133 109 L CA 1.113 55.990 54.840 0.063 0.000 0.798 109 L CB -0.961 41.135 42.059 0.062 0.000 0.922 109 L HN 0.136 nan 8.230 nan 0.000 0.445 110 S N -0.148 115.580 115.700 0.047 0.000 2.474 110 S HA -0.083 4.386 4.470 -0.000 0.000 0.235 110 S C 1.657 176.297 174.600 0.067 0.000 0.997 110 S CA 1.169 59.406 58.200 0.061 0.000 0.949 110 S CB -0.024 63.184 63.200 0.013 0.000 0.766 110 S HN 0.633 nan 8.310 nan 0.000 0.517 111 S N -0.005 115.716 115.700 0.035 0.000 2.663 111 S HA 0.333 4.803 4.470 -0.000 0.000 0.243 111 S C -0.040 174.531 174.600 -0.049 0.000 1.009 111 S CA -0.542 57.641 58.200 -0.029 0.000 0.988 111 S CB 0.185 63.344 63.200 -0.069 0.000 0.896 111 S HN 0.042 nan 8.310 nan 0.000 0.502 112 V N 3.361 123.300 119.914 0.042 0.000 2.383 112 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 112 V C 1.226 177.207 176.094 -0.188 0.000 1.036 112 V CA 0.057 62.361 62.300 0.008 0.000 0.889 112 V CB 1.308 33.245 31.823 0.189 0.000 0.985 112 V HN 0.630 nan 8.190 nan 0.000 0.459 113 S N 2.515 117.993 115.700 -0.369 0.000 2.486 113 S HA 0.201 4.671 4.470 -0.000 0.000 0.220 113 S C 0.589 174.586 174.600 -1.005 0.000 1.011 113 S CA 0.333 58.167 58.200 -0.611 0.000 0.921 113 S CB 0.176 63.176 63.200 -0.334 0.000 0.785 113 S HN 1.088 nan 8.310 nan 0.000 0.517 114 S N 0.204 115.434 115.700 -0.784 0.000 2.633 114 S HA 0.681 5.151 4.470 -0.000 0.000 0.271 114 S C -1.376 173.098 174.600 -0.210 0.000 1.112 114 S CA -1.030 56.718 58.200 -0.753 0.000 0.828 114 S CB 0.758 63.708 63.200 -0.416 0.000 1.086 114 S HN 0.935 nan 8.310 nan 0.000 0.461 115 F N -1.045 118.927 119.950 0.036 0.000 2.741 115 F HA 0.882 5.409 4.527 -0.000 0.000 0.313 115 F C -1.242 174.703 175.800 0.242 0.000 1.153 115 F CA -1.151 56.960 58.000 0.185 0.000 0.931 115 F CB 0.689 39.872 39.000 0.305 0.000 1.335 115 F HN 0.951 nan 8.300 nan 0.000 0.460 116 E N 1.205 121.749 120.200 0.573 0.000 2.176 116 E HA 0.473 4.823 4.350 -0.000 0.000 0.267 116 E C -1.179 175.592 176.600 0.286 0.000 0.893 116 E CA -0.955 55.689 56.400 0.406 0.000 0.761 116 E CB 2.280 32.125 29.700 0.242 0.000 1.133 116 E HN 0.804 nan 8.360 nan 0.000 0.409 117 R N 4.727 125.335 120.500 0.180 0.000 2.216 117 R HA 0.340 4.679 4.340 -0.000 0.000 0.332 117 R C -1.192 175.166 176.300 0.097 0.000 1.056 117 R CA -0.363 55.648 56.100 -0.149 0.000 0.901 117 R CB 0.228 30.442 30.300 -0.144 0.000 1.039 117 R HN 0.614 nan 8.270 nan 0.000 0.456 118 F N 0.020 119.874 119.950 -0.159 0.000 2.620 118 F HA 0.448 4.975 4.527 -0.000 0.000 0.320 118 F C -0.758 174.846 175.800 -0.326 0.000 1.069 118 F CA -1.311 56.622 58.000 -0.112 0.000 0.953 118 F CB 1.315 40.236 39.000 -0.131 0.000 1.322 118 F HN 0.315 nan 8.300 nan 0.000 0.479 119 E N 2.545 122.497 120.200 -0.414 0.000 2.029 119 E HA 0.131 4.481 4.350 -0.000 0.000 0.276 119 E C 0.871 177.134 176.600 -0.562 0.000 1.163 119 E CA -0.048 55.879 56.400 -0.788 0.000 0.909 119 E CB 1.107 30.446 29.700 -0.601 0.000 1.046 119 E HN 0.788 nan 8.360 nan 0.000 0.406 120 I N 2.998 123.036 120.570 -0.887 0.000 2.353 120 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 120 I C -0.007 175.578 176.117 -0.886 0.000 1.119 120 I CA 1.122 61.797 61.300 -1.042 0.000 1.417 120 I CB 0.401 37.603 38.000 -1.329 0.000 1.078 120 I HN 0.319 nan 8.210 nan 0.000 0.421 121 F N 1.769 121.509 119.950 -0.349 0.000 2.691 121 F HA 0.415 4.941 4.527 -0.000 0.000 0.371 121 F C -2.372 173.286 175.800 -0.238 0.000 1.159 121 F CA -2.240 55.601 58.000 -0.265 0.000 1.174 121 F CB 0.733 39.640 39.000 -0.155 0.000 1.419 121 F HN -0.151 nan 8.300 nan 0.000 0.514 122 P HA -0.081 nan 4.420 nan 0.000 0.261 122 P C 0.847 178.134 177.300 -0.021 0.000 1.173 122 P CA 0.262 63.305 63.100 -0.094 0.000 0.760 122 P CB 0.905 32.555 31.700 -0.083 0.000 0.783 123 K N 3.396 123.826 120.400 0.050 0.000 2.044 123 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 123 K C 0.096 176.756 176.600 0.100 0.000 1.049 123 K CA 1.468 57.843 56.287 0.146 0.000 0.927 123 K CB 0.082 32.667 32.500 0.142 0.000 0.713 123 K HN 0.530 nan 8.250 nan 0.000 0.443 124 E N 0.249 120.472 120.200 0.039 0.000 2.046 124 E HA 0.052 4.402 4.350 -0.000 0.000 0.279 124 E C -0.175 176.406 176.600 -0.032 0.000 0.989 124 E CA 0.241 56.651 56.400 0.016 0.000 0.798 124 E CB 1.165 30.877 29.700 0.020 0.000 1.086 124 E HN 0.516 nan 8.360 nan 0.000 0.399 125 S N 0.757 116.419 115.700 -0.063 0.000 1.420 125 S HA -0.168 4.302 4.470 -0.000 0.000 0.249 125 S C 1.273 175.744 174.600 -0.216 0.000 0.895 125 S CA 0.558 58.696 58.200 -0.104 0.000 1.088 125 S CB -1.103 62.048 63.200 -0.080 0.000 1.245 125 S HN 0.298 nan 8.310 nan 0.000 0.510 126 S N 0.474 115.940 115.700 -0.389 0.000 2.421 126 S HA 0.270 4.740 4.470 -0.000 0.000 0.224 126 S C 0.049 174.027 174.600 -1.038 0.000 1.035 126 S CA 0.750 58.438 58.200 -0.853 0.000 0.953 126 S CB -0.259 62.185 63.200 -1.259 0.000 0.810 126 S HN 0.743 nan 8.310 nan 0.000 0.497 127 W N 1.719 122.975 121.300 -0.072 0.000 2.149 127 W HA 0.431 5.090 4.660 -0.000 0.000 0.291 127 W C -2.475 174.041 176.519 -0.005 0.000 0.875 127 W CA -1.852 55.461 57.345 -0.053 0.000 1.885 127 W CB -0.013 29.392 29.460 -0.092 0.000 2.062 127 W HN 0.104 nan 8.180 nan 0.000 0.391 128 P HA -0.157 nan 4.420 nan 0.000 0.216 128 P C 0.852 178.168 177.300 0.026 0.000 1.153 128 P CA 1.571 64.695 63.100 0.041 0.000 0.848 128 P CB 0.358 32.057 31.700 -0.002 0.000 0.787 129 N N -0.923 117.789 118.700 0.021 0.000 2.320 129 N HA 0.054 4.794 4.740 -0.000 0.000 0.237 129 N C -0.102 175.112 175.510 -0.494 0.000 1.129 129 N CA 0.277 53.215 53.050 -0.187 0.000 0.854 129 N CB 0.006 38.353 38.487 -0.233 0.000 1.083 129 N HN 0.376 nan 8.380 nan 0.000 0.504 130 H N -0.428 118.597 119.070 -0.075 0.000 2.961 130 H HA 0.278 4.834 4.556 -0.000 0.000 0.371 130 H C -0.368 174.903 175.328 -0.094 0.000 1.190 130 H CA -0.640 55.310 56.048 -0.163 0.000 1.138 130 H CB 1.699 31.294 29.762 -0.278 0.000 1.816 130 H HN -0.061 nan 8.280 nan 0.000 0.551 131 N N 0.542 119.239 118.700 -0.005 0.000 2.513 131 N HA 0.077 4.817 4.740 -0.000 0.000 0.274 131 N C 0.757 176.242 175.510 -0.041 0.000 1.189 131 N CA 0.322 53.352 53.050 -0.032 0.000 0.975 131 N CB 1.492 39.933 38.487 -0.077 0.000 1.157 131 N HN 0.734 nan 8.380 nan 0.000 0.465 132 T N -2.797 111.736 114.554 -0.036 0.000 3.087 132 T HA 0.056 4.406 4.350 -0.000 0.000 0.283 132 T C 0.523 175.195 174.700 -0.047 0.000 0.956 132 T CA -0.420 61.657 62.100 -0.037 0.000 0.894 132 T CB -0.325 68.571 68.868 0.047 0.000 1.160 132 T HN 0.450 nan 8.240 nan 0.000 0.532 133 N N 1.771 120.425 118.700 -0.077 0.000 2.461 133 N HA 0.208 4.948 4.740 -0.000 0.000 0.188 133 N C 1.139 176.549 175.510 -0.166 0.000 1.134 133 N CA 0.031 53.032 53.050 -0.081 0.000 0.878 133 N CB -0.631 37.815 38.487 -0.068 0.000 0.972 133 N HN 0.492 nan 8.380 nan 0.000 0.456 134 G N 0.221 108.852 108.800 -0.281 0.000 2.138 134 G HA2 0.261 4.221 3.960 -0.000 0.000 0.244 134 G HA3 0.261 4.221 3.960 -0.000 0.000 0.244 134 G C -0.511 174.158 174.900 -0.384 0.000 1.166 134 G CA 0.008 44.793 45.100 -0.526 0.000 0.902 134 G HN 0.207 nan 8.290 nan 0.000 0.460 135 V N 1.825 121.547 119.914 -0.320 0.000 3.130 135 V HA 0.914 5.034 4.120 -0.000 0.000 0.310 135 V C -0.119 176.007 176.094 0.054 0.000 1.158 135 V CA -0.212 62.059 62.300 -0.049 0.000 1.029 135 V CB 2.733 34.552 31.823 -0.007 0.000 1.057 135 V HN 1.090 nan 8.190 nan 0.000 0.436 136 T N 1.892 116.600 114.554 0.255 0.000 2.916 136 T HA 0.636 4.986 4.350 -0.000 0.000 0.305 136 T C 0.501 175.331 174.700 0.218 0.000 1.119 136 T CA 0.331 62.616 62.100 0.308 0.000 1.008 136 T CB 1.760 70.997 68.868 0.616 0.000 1.129 136 T HN 1.181 nan 8.240 nan 0.000 0.480 137 A N 2.077 124.995 122.820 0.163 0.000 2.167 137 A HA 0.467 4.787 4.320 -0.000 0.000 0.214 137 A C 2.210 179.851 177.584 0.094 0.000 1.151 137 A CA 1.301 53.400 52.037 0.104 0.000 0.735 137 A CB -0.677 18.365 19.000 0.070 0.000 0.802 137 A HN 1.067 nan 8.150 nan 0.000 0.467 138 A N -1.596 121.302 122.820 0.130 0.000 2.067 138 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 138 A C 1.083 178.704 177.584 0.061 0.000 1.156 138 A CA 1.116 53.198 52.037 0.074 0.000 0.683 138 A CB -0.479 18.543 19.000 0.037 0.000 0.808 138 A HN 0.516 nan 8.150 nan 0.000 0.455 139 c N 1.607 120.258 118.600 0.084 0.000 3.075 139 c HA 0.513 5.083 4.570 -0.000 0.000 0.262 139 c C 0.951 175.064 174.090 0.039 0.000 1.371 139 c CA -0.735 55.580 56.329 -0.024 0.000 1.594 139 c CB -1.592 40.799 42.510 -0.197 0.000 1.849 139 c HN 0.564 nan 8.230 nan 0.000 0.475 140 S N 0.085 115.821 115.700 0.060 0.000 2.652 140 S HA 0.680 5.150 4.470 -0.000 0.000 0.270 140 S C -0.901 173.785 174.600 0.144 0.000 1.243 140 S CA -0.068 58.186 58.200 0.090 0.000 0.999 140 S CB 1.267 64.506 63.200 0.064 0.000 0.973 140 S HN 0.730 nan 8.310 nan 0.000 0.544 141 H N -0.220 118.858 119.070 0.014 0.000 3.042 141 H HA 0.297 4.852 4.556 -0.000 0.000 0.345 141 H C -0.901 174.435 175.328 0.012 0.000 1.052 141 H CA -0.145 55.909 56.048 0.010 0.000 1.311 141 H CB 0.741 30.511 29.762 0.013 0.000 1.810 141 H HN 0.969 nan 8.280 nan 0.000 0.505 142 E N 3.284 123.284 120.200 -0.334 0.000 2.513 142 E HA -0.217 4.132 4.350 -0.000 0.000 0.257 142 E C 0.737 177.285 176.600 -0.087 0.000 1.098 142 E CA 0.807 57.067 56.400 -0.234 0.000 0.752 142 E CB -1.425 28.134 29.700 -0.236 0.000 1.324 142 E HN 1.183 nan 8.360 nan 0.000 0.403 143 G N 0.238 109.008 108.800 -0.050 0.000 2.187 143 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.261 143 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.261 143 G C 0.038 174.940 174.900 0.003 0.000 1.000 143 G CA 1.231 46.321 45.100 -0.017 0.000 0.718 143 G HN 0.292 nan 8.290 nan 0.000 0.519 144 K N 0.057 120.469 120.400 0.020 0.000 2.371 144 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 144 K C -0.089 176.548 176.600 0.062 0.000 0.934 144 K CA -0.721 55.588 56.287 0.035 0.000 0.798 144 K CB 1.812 34.333 32.500 0.034 0.000 1.204 144 K HN 0.067 nan 8.250 nan 0.000 0.427 145 S N 1.311 117.046 115.700 0.058 0.000 2.544 145 S HA 0.050 4.520 4.470 -0.000 0.000 0.290 145 S C 0.018 174.679 174.600 0.103 0.000 1.276 145 S CA 0.046 58.295 58.200 0.081 0.000 1.075 145 S CB 0.514 63.753 63.200 0.064 0.000 0.849 145 S HN 0.578 nan 8.310 nan 0.000 0.494 146 S N 1.500 117.283 115.700 0.138 0.000 3.081 146 S HA 0.907 5.376 4.470 -0.000 0.000 0.316 146 S C -1.595 173.167 174.600 0.270 0.000 1.089 146 S CA -0.563 57.735 58.200 0.163 0.000 0.897 146 S CB 0.756 64.036 63.200 0.135 0.000 1.358 146 S HN 0.529 nan 8.310 nan 0.000 0.678 147 F N -0.182 119.765 119.950 -0.005 0.000 2.773 147 F HA 0.521 5.047 4.527 -0.000 0.000 0.314 147 F C -1.751 174.010 175.800 -0.065 0.000 1.160 147 F CA -1.175 56.800 58.000 -0.042 0.000 0.920 147 F CB 0.435 39.495 39.000 0.099 0.000 1.323 147 F HN 0.628 nan 8.300 nan 0.000 0.457 148 Y N 3.559 123.429 120.300 -0.717 0.000 2.811 148 Y HA 0.097 4.647 4.550 -0.000 0.000 0.334 148 Y C 1.612 177.416 175.900 -0.160 0.000 1.247 148 Y CA 0.170 57.993 58.100 -0.462 0.000 1.526 148 Y CB 0.301 38.376 38.460 -0.642 0.000 1.284 148 Y HN 0.313 nan 8.280 nan 0.000 0.586 149 R N 1.411 121.936 120.500 0.043 0.000 2.148 149 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 149 R C 0.413 176.728 176.300 0.025 0.000 1.088 149 R CA 0.751 56.855 56.100 0.007 0.000 0.985 149 R CB -0.216 30.032 30.300 -0.088 0.000 0.880 149 R HN 0.652 nan 8.270 nan 0.000 0.451 150 N N 0.094 118.822 118.700 0.047 0.000 2.236 150 N HA 0.163 4.903 4.740 -0.000 0.000 0.196 150 N C 0.172 175.760 175.510 0.129 0.000 1.114 150 N CA 0.180 53.283 53.050 0.089 0.000 0.859 150 N CB 1.000 39.491 38.487 0.006 0.000 0.982 150 N HN 0.104 nan 8.380 nan 0.000 0.493 151 L N 0.248 121.564 121.223 0.154 0.000 2.309 151 L HA 0.579 4.919 4.340 -0.000 0.000 0.261 151 L C -0.708 176.392 176.870 0.384 0.000 1.021 151 L CA -0.777 54.181 54.840 0.197 0.000 0.823 151 L CB 2.494 44.619 42.059 0.112 0.000 1.366 151 L HN -0.230 nan 8.230 nan 0.000 0.423 152 L N 0.670 122.084 121.223 0.319 0.000 2.410 152 L HA 0.377 4.717 4.340 -0.000 0.000 0.270 152 L C -1.425 175.504 176.870 0.098 0.000 0.983 152 L CA -0.387 54.597 54.840 0.240 0.000 0.822 152 L CB 2.598 44.695 42.059 0.064 0.000 1.285 152 L HN 0.567 nan 8.230 nan 0.000 0.409 153 W N 6.157 127.275 121.300 -0.304 0.000 2.387 153 W HA 0.362 5.022 4.660 -0.000 0.000 0.310 153 W C -1.046 175.284 176.519 -0.316 0.000 1.181 153 W CA -0.839 56.242 57.345 -0.440 0.000 1.333 153 W CB 0.525 29.475 29.460 -0.850 0.000 1.286 153 W HN 0.289 nan 8.180 nan 0.000 0.455 154 L N 7.247 128.542 121.223 0.119 0.000 2.292 154 L HA 0.419 4.758 4.340 -0.000 0.000 0.284 154 L C 0.919 177.946 176.870 0.260 0.000 1.065 154 L CA -0.167 54.650 54.840 -0.039 0.000 0.806 154 L CB 1.025 42.857 42.059 -0.379 0.000 1.175 154 L HN 0.358 nan 8.230 nan 0.000 0.431 155 T N -1.880 112.748 114.554 0.123 0.000 2.864 155 T HA 0.310 4.659 4.350 -0.000 0.000 0.289 155 T C -0.387 174.420 174.700 0.177 0.000 1.082 155 T CA -0.944 61.279 62.100 0.205 0.000 1.009 155 T CB 1.927 70.711 68.868 -0.141 0.000 1.234 155 T HN 0.515 nan 8.240 nan 0.000 0.526 156 E N 0.886 121.219 120.200 0.221 0.000 2.467 156 E HA 0.030 4.380 4.350 -0.000 0.000 0.264 156 E C -0.826 175.764 176.600 -0.017 0.000 1.020 156 E CA 0.190 56.676 56.400 0.145 0.000 0.945 156 E CB 0.526 30.286 29.700 0.100 0.000 0.942 156 E HN 0.724 nan 8.360 nan 0.000 0.449 157 K N 3.280 123.637 120.400 -0.071 0.000 2.545 157 K HA 0.131 4.451 4.320 -0.000 0.000 0.252 157 K C -0.981 175.574 176.600 -0.076 0.000 0.948 157 K CA -0.284 55.946 56.287 -0.094 0.000 0.827 157 K CB 0.478 32.892 32.500 -0.144 0.000 1.128 157 K HN 0.602 nan 8.250 nan 0.000 0.429 158 E N 2.449 122.615 120.200 -0.057 0.000 2.320 158 E HA -0.229 4.120 4.350 -0.000 0.000 0.234 158 E C 0.329 176.909 176.600 -0.034 0.000 1.183 158 E CA 0.574 56.947 56.400 -0.045 0.000 0.713 158 E CB -1.581 28.091 29.700 -0.047 0.000 1.226 158 E HN 1.157 nan 8.360 nan 0.000 0.382 159 G N -0.141 108.643 108.800 -0.027 0.000 2.203 159 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.263 159 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.263 159 G C 0.019 174.922 174.900 0.006 0.000 1.012 159 G CA 0.758 45.851 45.100 -0.011 0.000 0.749 159 G HN 0.775 nan 8.290 nan 0.000 0.512 160 S N -1.308 114.394 115.700 0.004 0.000 2.546 160 S HA 0.632 5.101 4.470 -0.000 0.000 0.272 160 S C -1.142 173.481 174.600 0.038 0.000 1.140 160 S CA -0.614 57.599 58.200 0.022 0.000 0.920 160 S CB 1.466 64.655 63.200 -0.019 0.000 1.083 160 S HN 0.970 nan 8.310 nan 0.000 0.476 161 Y N 4.969 125.254 120.300 -0.025 0.000 2.749 161 Y HA 0.456 5.006 4.550 -0.000 0.000 0.343 161 Y C -2.620 173.305 175.900 0.042 0.000 1.015 161 Y CA -2.083 56.029 58.100 0.020 0.000 1.270 161 Y CB 1.115 39.661 38.460 0.143 0.000 1.097 161 Y HN 0.482 nan 8.280 nan 0.000 0.571 162 P HA -0.001 nan 4.420 nan 0.000 0.268 162 P C -0.944 176.521 177.300 0.275 0.000 1.205 162 P CA -0.190 62.960 63.100 0.084 0.000 0.771 162 P CB 0.677 32.337 31.700 -0.065 0.000 0.858 163 K N 3.141 123.664 120.400 0.205 0.000 2.436 163 K HA 0.091 4.411 4.320 -0.000 0.000 0.282 163 K C -0.160 176.542 176.600 0.171 0.000 1.044 163 K CA -0.176 56.215 56.287 0.175 0.000 1.028 163 K CB -0.424 32.140 32.500 0.107 0.000 0.919 163 K HN 0.292 nan 8.250 nan 0.000 0.474 164 L N 1.775 123.092 121.223 0.155 0.000 2.352 164 L HA 0.640 4.980 4.340 -0.000 0.000 0.269 164 L C -0.730 176.195 176.870 0.091 0.000 1.034 164 L CA -0.401 54.515 54.840 0.128 0.000 0.806 164 L CB 1.320 43.403 42.059 0.039 0.000 1.244 164 L HN 0.535 nan 8.230 nan 0.000 0.447 165 K N 1.566 122.020 120.400 0.089 0.000 2.651 165 K HA 0.423 4.743 4.320 -0.000 0.000 0.259 165 K C -1.723 174.904 176.600 0.046 0.000 1.017 165 K CA -0.414 55.922 56.287 0.081 0.000 0.897 165 K CB 0.914 33.457 32.500 0.073 0.000 1.262 165 K HN 0.835 nan 8.250 nan 0.000 0.460 166 N N 1.040 119.770 118.700 0.050 0.000 2.269 166 N HA 0.474 5.213 4.740 -0.000 0.000 0.304 166 N C -1.468 174.170 175.510 0.213 0.000 1.072 166 N CA -0.335 52.687 53.050 -0.047 0.000 0.802 166 N CB 2.327 40.476 38.487 -0.564 0.000 1.348 166 N HN 0.471 nan 8.380 nan 0.000 0.484 167 S N 0.909 116.788 115.700 0.299 0.000 2.638 167 S HA 0.572 5.042 4.470 -0.000 0.000 0.302 167 S C -1.558 173.333 174.600 0.486 0.000 1.096 167 S CA -0.509 57.914 58.200 0.372 0.000 0.953 167 S CB 1.889 65.196 63.200 0.178 0.000 1.107 167 S HN 0.533 nan 8.310 nan 0.000 0.503 168 Y N 0.799 121.220 120.300 0.201 0.000 2.323 168 Y HA 0.502 5.052 4.550 -0.000 0.000 0.322 168 Y C -1.706 174.215 175.900 0.036 0.000 1.133 168 Y CA -0.734 57.384 58.100 0.029 0.000 1.093 168 Y CB 0.555 38.880 38.460 -0.224 0.000 1.203 168 Y HN 0.421 nan 8.280 nan 0.000 0.427 169 V N 5.826 125.300 119.914 -0.732 0.000 2.432 169 V HA 0.213 4.333 4.120 -0.000 0.000 0.275 169 V C 0.028 175.543 176.094 -0.965 0.000 1.043 169 V CA -0.787 61.158 62.300 -0.592 0.000 0.925 169 V CB 1.174 32.817 31.823 -0.301 0.000 0.985 169 V HN 0.772 nan 8.190 nan 0.000 0.466 170 N N 4.718 123.089 118.700 -0.549 0.000 2.399 170 N HA 0.141 4.881 4.740 -0.000 0.000 0.259 170 N C 0.239 175.651 175.510 -0.163 0.000 1.160 170 N CA 0.190 53.078 53.050 -0.270 0.000 0.946 170 N CB 0.377 38.881 38.487 0.029 0.000 1.156 170 N HN 0.640 nan 8.380 nan 0.000 0.489 171 K N 2.659 122.965 120.400 -0.156 0.000 2.618 171 K HA 0.194 4.514 4.320 -0.000 0.000 0.207 171 K C 0.552 177.102 176.600 -0.085 0.000 1.058 171 K CA -0.352 55.871 56.287 -0.106 0.000 1.086 171 K CB 0.724 33.154 32.500 -0.116 0.000 0.827 171 K HN 0.271 nan 8.250 nan 0.000 0.481 172 K N -0.099 120.257 120.400 -0.073 0.000 2.418 172 K HA 0.042 4.361 4.320 -0.000 0.000 0.195 172 K C 1.100 177.676 176.600 -0.039 0.000 1.035 172 K CA 0.733 56.964 56.287 -0.094 0.000 1.003 172 K CB 0.392 32.819 32.500 -0.123 0.000 0.793 172 K HN 0.450 nan 8.250 nan 0.000 0.494 173 G N 1.884 110.674 108.800 -0.016 0.000 2.153 173 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.252 173 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.252 173 G C -0.117 174.796 174.900 0.022 0.000 0.994 173 G CA 0.769 45.870 45.100 0.000 0.000 0.698 173 G HN 0.347 nan 8.290 nan 0.000 0.521 174 K N -0.733 119.691 120.400 0.041 0.000 2.579 174 K HA 0.398 4.717 4.320 -0.000 0.000 0.284 174 K C -0.483 176.180 176.600 0.104 0.000 0.990 174 K CA -1.025 55.302 56.287 0.068 0.000 0.880 174 K CB 1.587 34.132 32.500 0.073 0.000 1.488 174 K HN 0.185 nan 8.250 nan 0.000 0.425 175 E N 1.023 121.294 120.200 0.119 0.000 2.414 175 E HA 0.115 4.464 4.350 -0.000 0.000 0.263 175 E C -0.836 175.885 176.600 0.202 0.000 1.000 175 E CA -0.108 56.383 56.400 0.152 0.000 0.914 175 E CB 0.829 30.617 29.700 0.147 0.000 0.948 175 E HN 0.070 nan 8.360 nan 0.000 0.444 176 V N 4.618 124.675 119.914 0.237 0.000 2.384 176 V HA 0.125 4.245 4.120 -0.000 0.000 0.287 176 V C -0.457 175.799 176.094 0.271 0.000 1.020 176 V CA -0.794 61.682 62.300 0.294 0.000 0.850 176 V CB 1.250 33.304 31.823 0.386 0.000 0.987 176 V HN 0.470 nan 8.190 nan 0.000 0.436 177 L N 7.928 129.314 121.223 0.271 0.000 2.313 177 L HA 0.535 4.875 4.340 -0.000 0.000 0.282 177 L C -0.332 176.705 176.870 0.279 0.000 1.092 177 L CA 0.607 55.615 54.840 0.281 0.000 0.831 177 L CB 1.046 43.227 42.059 0.204 0.000 1.159 177 L HN 0.429 nan 8.230 nan 0.000 0.442 178 V N 6.550 126.664 119.914 0.333 0.000 2.495 178 V HA 0.551 4.671 4.120 -0.000 0.000 0.298 178 V C -0.146 176.248 176.094 0.502 0.000 1.031 178 V CA -0.563 61.950 62.300 0.355 0.000 0.871 178 V CB 1.585 33.652 31.823 0.407 0.000 0.988 178 V HN 0.655 nan 8.190 nan 0.000 0.432 179 L N 4.289 125.758 121.223 0.411 0.000 2.354 179 L HA 0.890 5.229 4.340 -0.000 0.000 0.264 179 L C -0.645 176.470 176.870 0.408 0.000 1.008 179 L CA -0.102 54.911 54.840 0.288 0.000 0.819 179 L CB 2.015 44.136 42.059 0.103 0.000 1.339 179 L HN 0.901 nan 8.230 nan 0.000 0.420 180 W N 0.317 121.673 121.300 0.093 0.000 2.895 180 W HA 0.864 5.523 4.660 -0.000 0.000 0.377 180 W C -0.925 175.566 176.519 -0.045 0.000 1.191 180 W CA -1.020 56.343 57.345 0.029 0.000 1.179 180 W CB 0.909 30.465 29.460 0.161 0.000 1.469 180 W HN 0.659 nan 8.180 nan 0.000 0.577 181 G N 0.755 109.577 108.800 0.037 0.000 2.694 181 G HA2 0.734 4.694 3.960 -0.000 0.000 0.290 181 G HA3 0.734 4.694 3.960 -0.000 0.000 0.290 181 G C -2.224 172.584 174.900 -0.153 0.000 1.386 181 G CA -1.097 43.864 45.100 -0.232 0.000 0.872 181 G HN 0.513 nan 8.290 nan 0.000 0.475 182 I N 1.271 121.703 120.570 -0.231 0.000 2.447 182 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 182 I C -0.419 175.491 176.117 -0.345 0.000 1.023 182 I CA -0.732 60.414 61.300 -0.256 0.000 1.083 182 I CB 1.430 39.343 38.000 -0.144 0.000 1.245 182 I HN 0.598 nan 8.210 nan 0.000 0.434 183 H N 6.627 125.411 119.070 -0.476 0.000 2.502 183 H HA 0.334 4.889 4.556 -0.000 0.000 0.327 183 H C -0.997 174.103 175.328 -0.381 0.000 1.099 183 H CA -0.265 55.557 56.048 -0.376 0.000 1.323 183 H CB 0.939 30.533 29.762 -0.279 0.000 1.450 183 H HN 0.496 nan 8.280 nan 0.000 0.502 184 H N 6.101 124.801 119.070 -0.617 0.000 2.718 184 H HA 0.221 4.776 4.556 -0.000 0.000 0.295 184 H C -2.434 172.635 175.328 -0.433 0.000 1.051 184 H CA -1.766 54.059 56.048 -0.371 0.000 1.260 184 H CB 1.438 31.120 29.762 -0.134 0.000 1.403 184 H HN 0.513 nan 8.280 nan 0.000 0.488 185 P HA 0.004 nan 4.420 nan 0.000 0.269 185 P C -1.689 175.660 177.300 0.082 0.000 1.215 185 P CA -1.187 61.934 63.100 0.035 0.000 0.780 185 P CB 0.928 32.721 31.700 0.155 0.000 0.898 186 P HA -0.057 nan 4.420 nan 0.000 0.236 186 P C -0.405 176.939 177.300 0.072 0.000 1.177 186 P CA 1.198 64.351 63.100 0.090 0.000 0.773 186 P CB 0.331 32.089 31.700 0.097 0.000 0.878 187 N N -2.563 116.182 118.700 0.075 0.000 2.708 187 N HA 0.119 4.859 4.740 -0.000 0.000 0.257 187 N C 0.153 175.698 175.510 0.060 0.000 1.373 187 N CA -0.512 52.574 53.050 0.059 0.000 0.843 187 N CB 0.754 39.270 38.487 0.049 0.000 1.503 187 N HN -0.397 nan 8.380 nan 0.000 0.504 188 S N 0.588 116.317 115.700 0.049 0.000 2.387 188 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 188 S C 1.498 176.121 174.600 0.037 0.000 1.035 188 S CA 1.228 59.455 58.200 0.046 0.000 1.014 188 S CB -0.262 62.960 63.200 0.037 0.000 0.836 188 S HN 0.513 nan 8.310 nan 0.000 0.466 189 K N 0.885 121.303 120.400 0.029 0.000 2.032 189 K HA -0.172 4.147 4.320 -0.000 0.000 0.209 189 K C 2.338 178.942 176.600 0.007 0.000 1.048 189 K CA 1.459 57.756 56.287 0.016 0.000 0.927 189 K CB -0.195 32.312 32.500 0.013 0.000 0.712 189 K HN 0.460 nan 8.250 nan 0.000 0.441 190 E N 0.940 121.154 120.200 0.023 0.000 2.051 190 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 190 E C 2.190 178.783 176.600 -0.011 0.000 0.991 190 E CA 1.366 57.774 56.400 0.014 0.000 0.799 190 E CB 0.074 29.819 29.700 0.075 0.000 0.748 190 E HN 0.139 nan 8.360 nan 0.000 0.449 191 Q N 0.480 120.312 119.800 0.055 0.000 2.077 191 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 191 Q C 2.157 178.182 176.000 0.041 0.000 0.989 191 Q CA 2.167 58.036 55.803 0.110 0.000 0.853 191 Q CB -0.162 28.653 28.738 0.128 0.000 0.907 191 Q HN 0.304 nan 8.270 nan 0.000 0.418 192 Q N -0.195 119.616 119.800 0.018 0.000 2.050 192 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 192 Q C 1.989 177.966 176.000 -0.039 0.000 0.980 192 Q CA 1.660 57.466 55.803 0.004 0.000 0.840 192 Q CB -0.524 28.218 28.738 0.007 0.000 0.898 192 Q HN 0.473 nan 8.270 nan 0.000 0.424 193 N N 0.620 119.279 118.700 -0.069 0.000 2.120 193 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 193 N C 1.737 177.137 175.510 -0.183 0.000 1.024 193 N CA 1.002 53.991 53.050 -0.102 0.000 0.852 193 N CB -0.122 38.309 38.487 -0.094 0.000 1.003 193 N HN 0.147 nan 8.380 nan 0.000 0.424 194 L N -1.625 119.391 121.223 -0.345 0.000 2.162 194 L HA -0.003 4.336 4.340 -0.000 0.000 0.205 194 L C 0.721 177.224 176.870 -0.611 0.000 1.086 194 L CA 0.772 55.223 54.840 -0.647 0.000 0.778 194 L CB -0.099 41.267 42.059 -1.155 0.000 0.928 194 L HN 0.274 nan 8.230 nan 0.000 0.446 195 Y N -1.881 118.420 120.300 0.002 0.000 2.626 195 Y HA 0.158 4.708 4.550 -0.000 0.000 0.248 195 Y C 1.558 177.404 175.900 -0.091 0.000 1.147 195 Y CA -0.144 57.885 58.100 -0.117 0.000 1.219 195 Y CB 0.420 38.671 38.460 -0.348 0.000 1.279 195 Y HN 0.095 nan 8.280 nan 0.000 0.541 196 Q N 0.882 120.724 119.800 0.069 0.000 2.005 196 Q HA -0.353 3.986 4.340 -0.000 0.000 0.173 196 Q C -0.865 175.162 176.000 0.045 0.000 2.929 196 Q CA 2.166 58.005 55.803 0.060 0.000 0.200 196 Q CB -1.456 27.343 28.738 0.102 0.000 0.211 196 Q HN 0.611 nan 8.270 nan 0.000 0.373 197 N N 1.365 120.083 118.700 0.030 0.000 2.488 197 N HA 0.173 4.913 4.740 -0.000 0.000 0.274 197 N C 0.211 175.736 175.510 0.025 0.000 1.111 197 N CA 0.622 53.682 53.050 0.017 0.000 0.974 197 N CB 1.051 39.530 38.487 -0.012 0.000 1.089 197 N HN 0.360 nan 8.380 nan 0.000 0.465 198 E N 1.608 121.827 120.200 0.033 0.000 2.230 198 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 198 E C -0.333 176.291 176.600 0.039 0.000 0.987 198 E CA 0.611 57.035 56.400 0.040 0.000 0.841 198 E CB 0.279 30.001 29.700 0.036 0.000 0.783 198 E HN 0.459 nan 8.360 nan 0.000 0.481 199 N N 0.986 119.709 118.700 0.038 0.000 2.990 199 N HA 0.229 4.968 4.740 -0.000 0.000 0.288 199 N C -1.052 174.497 175.510 0.066 0.000 1.624 199 N CA -0.024 53.057 53.050 0.051 0.000 0.961 199 N CB 1.380 39.900 38.487 0.054 0.000 1.259 199 N HN 0.077 nan 8.380 nan 0.000 0.489 200 A N 1.105 123.936 122.820 0.018 0.000 2.246 200 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 200 A C -0.595 177.021 177.584 0.054 0.000 1.103 200 A CA -0.177 51.832 52.037 -0.047 0.000 0.844 200 A CB 0.476 19.346 19.000 -0.217 0.000 1.136 200 A HN 0.490 nan 8.150 nan 0.000 0.500 201 Y N -3.429 116.827 120.300 -0.072 0.000 2.641 201 Y HA 0.625 5.175 4.550 -0.000 0.000 0.333 201 Y C -1.516 174.375 175.900 -0.014 0.000 1.174 201 Y CA -1.403 56.680 58.100 -0.027 0.000 1.057 201 Y CB 0.624 39.080 38.460 -0.007 0.000 1.322 201 Y HN 0.494 nan 8.280 nan 0.000 0.457 202 V N 2.179 122.216 119.914 0.205 0.000 2.656 202 V HA 0.723 4.843 4.120 -0.000 0.000 0.307 202 V C -0.791 175.545 176.094 0.404 0.000 1.051 202 V CA -0.530 61.861 62.300 0.152 0.000 0.893 202 V CB 1.730 33.590 31.823 0.060 0.000 0.999 202 V HN 0.874 nan 8.190 nan 0.000 0.426 203 S N 3.307 119.164 115.700 0.263 0.000 2.532 203 S HA 0.832 5.301 4.470 -0.000 0.000 0.299 203 S C -1.248 173.343 174.600 -0.015 0.000 1.105 203 S CA -0.420 57.891 58.200 0.186 0.000 1.018 203 S CB 1.576 64.894 63.200 0.197 0.000 1.021 203 S HN 0.514 nan 8.310 nan 0.000 0.483 204 V N 5.319 125.196 119.914 -0.062 0.000 2.525 204 V HA 0.739 4.859 4.120 -0.000 0.000 0.299 204 V C -0.472 175.549 176.094 -0.121 0.000 1.034 204 V CA -0.603 61.459 62.300 -0.397 0.000 0.863 204 V CB 1.448 32.826 31.823 -0.742 0.000 0.999 204 V HN 0.895 nan 8.190 nan 0.000 0.423 205 V N 1.744 121.567 119.914 -0.150 0.000 3.049 205 V HA 1.040 5.159 4.120 -0.000 0.000 0.309 205 V C -0.345 175.757 176.094 0.014 0.000 1.148 205 V CA -0.032 62.263 62.300 -0.008 0.000 0.990 205 V CB 1.960 33.759 31.823 -0.040 0.000 1.039 205 V HN 0.981 nan 8.190 nan 0.000 0.430 206 T N -0.919 113.684 114.554 0.082 0.000 2.618 206 T HA 0.454 4.803 4.350 -0.000 0.000 0.286 206 T C 0.806 175.543 174.700 0.062 0.000 1.027 206 T CA 0.246 62.391 62.100 0.075 0.000 1.063 206 T CB 1.140 70.075 68.868 0.111 0.000 1.440 206 T HN 0.691 nan 8.240 nan 0.000 0.505 207 S N 0.829 116.564 115.700 0.059 0.000 2.453 207 S HA 0.025 4.494 4.470 -0.000 0.000 0.231 207 S C 1.303 175.931 174.600 0.048 0.000 1.005 207 S CA 1.233 59.458 58.200 0.042 0.000 0.949 207 S CB -0.755 62.467 63.200 0.037 0.000 0.774 207 S HN 0.846 nan 8.310 nan 0.000 0.510 208 N N -1.387 117.361 118.700 0.080 0.000 2.240 208 N HA 0.152 4.892 4.740 -0.000 0.000 0.240 208 N C -0.657 174.932 175.510 0.132 0.000 1.277 208 N CA -0.416 52.684 53.050 0.082 0.000 0.873 208 N CB 0.348 38.884 38.487 0.083 0.000 1.222 208 N HN 0.259 nan 8.380 nan 0.000 0.507 209 Y N 1.246 121.542 120.300 -0.007 0.000 2.442 209 Y HA 0.534 5.083 4.550 -0.000 0.000 0.344 209 Y C -1.683 174.191 175.900 -0.043 0.000 0.976 209 Y CA -1.096 56.996 58.100 -0.013 0.000 1.040 209 Y CB 1.881 40.350 38.460 0.016 0.000 1.228 209 Y HN 0.051 nan 8.280 nan 0.000 0.451 210 N N 4.956 123.271 118.700 -0.642 0.000 2.664 210 N HA 0.288 5.027 4.740 -0.000 0.000 0.268 210 N C -1.995 173.157 175.510 -0.597 0.000 1.222 210 N CA -0.461 52.323 53.050 -0.443 0.000 0.805 210 N CB 0.983 39.321 38.487 -0.249 0.000 1.399 210 N HN 0.879 nan 8.380 nan 0.000 0.547 211 R N 1.723 121.881 120.500 -0.570 0.000 2.725 211 R HA 0.560 4.900 4.340 -0.000 0.000 0.277 211 R C -1.231 174.727 176.300 -0.570 0.000 0.987 211 R CA -0.734 54.999 56.100 -0.612 0.000 0.901 211 R CB 1.775 31.652 30.300 -0.705 0.000 1.207 211 R HN 0.436 nan 8.270 nan 0.000 0.463 212 R N 3.595 123.686 120.500 -0.682 0.000 2.670 212 R HA 0.449 4.788 4.340 -0.000 0.000 0.289 212 R C -1.568 174.344 176.300 -0.647 0.000 0.965 212 R CA -0.460 55.371 56.100 -0.449 0.000 0.899 212 R CB 0.961 31.117 30.300 -0.240 0.000 1.173 212 R HN 0.410 nan 8.270 nan 0.000 0.456 213 F N 0.944 120.894 119.950 0.000 0.000 2.520 213 F HA 0.417 4.944 4.527 -0.000 0.000 0.322 213 F C -0.019 175.812 175.800 0.052 0.000 1.103 213 F CA -0.691 57.314 58.000 0.007 0.000 0.926 213 F CB 2.546 41.532 39.000 -0.023 0.000 1.154 213 F HN 0.255 nan 8.300 nan 0.000 0.453 214 T N 3.365 118.053 114.554 0.224 0.000 2.841 214 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 214 T C -2.736 172.081 174.700 0.196 0.000 1.000 214 T CA -1.628 60.571 62.100 0.165 0.000 0.977 214 T CB 1.847 70.778 68.868 0.106 0.000 0.979 214 T HN 0.149 nan 8.240 nan 0.000 0.446 215 P HA 0.231 nan 4.420 nan 0.000 0.271 215 P C -0.616 176.822 177.300 0.231 0.000 1.216 215 P CA -0.270 62.907 63.100 0.129 0.000 0.771 215 P CB 0.476 32.175 31.700 -0.001 0.000 0.864 216 E N 3.063 123.491 120.200 0.381 0.000 2.149 216 E HA 0.317 4.667 4.350 -0.000 0.000 0.255 216 E C -0.371 176.307 176.600 0.129 0.000 0.888 216 E CA -0.384 56.108 56.400 0.153 0.000 0.742 216 E CB 0.890 30.609 29.700 0.032 0.000 1.164 216 E HN 0.393 nan 8.360 nan 0.000 0.422 217 I N 2.551 123.180 120.570 0.099 0.000 2.342 217 I HA 0.581 4.751 4.170 -0.000 0.000 0.291 217 I C 0.114 176.264 176.117 0.054 0.000 1.010 217 I CA -0.228 61.120 61.300 0.080 0.000 1.308 217 I CB 1.194 39.240 38.000 0.076 0.000 1.400 217 I HN 0.512 nan 8.210 nan 0.000 0.488 218 A N 4.703 127.552 122.820 0.049 0.000 2.583 218 A HA 0.510 4.830 4.320 -0.000 0.000 0.292 218 A C -1.167 176.440 177.584 0.039 0.000 1.045 218 A CA -0.701 51.358 52.037 0.037 0.000 0.672 218 A CB 1.301 20.316 19.000 0.025 0.000 1.283 218 A HN 0.587 nan 8.150 nan 0.000 0.419 219 E N 0.852 121.072 120.200 0.034 0.000 2.354 219 E HA 0.609 4.959 4.350 -0.000 0.000 0.269 219 E C -0.075 176.543 176.600 0.030 0.000 1.036 219 E CA 0.341 56.762 56.400 0.036 0.000 0.876 219 E CB 0.396 30.114 29.700 0.030 0.000 1.009 219 E HN 0.513 nan 8.360 nan 0.000 0.416 220 R N 3.524 124.044 120.500 0.033 0.000 2.799 220 R HA 0.487 4.827 4.340 -0.000 0.000 0.270 220 R C -2.417 173.897 176.300 0.024 0.000 1.010 220 R CA -2.238 53.877 56.100 0.026 0.000 0.916 220 R CB 0.861 31.178 30.300 0.028 0.000 1.228 220 R HN 0.412 nan 8.270 nan 0.000 0.469 221 P HA 0.028 nan 4.420 nan 0.000 0.268 221 P C -0.925 176.382 177.300 0.011 0.000 1.205 221 P CA -0.069 63.039 63.100 0.013 0.000 0.771 221 P CB 0.506 32.212 31.700 0.010 0.000 0.858 222 K N 1.481 121.886 120.400 0.009 0.000 2.368 222 K HA 0.322 4.642 4.320 -0.000 0.000 0.282 222 K C -0.594 176.000 176.600 -0.010 0.000 1.035 222 K CA -0.347 55.940 56.287 0.001 0.000 0.973 222 K CB 0.512 33.014 32.500 0.003 0.000 0.957 222 K HN 0.187 nan 8.250 nan 0.000 0.474 223 V N 4.110 124.007 119.914 -0.028 0.000 2.531 223 V HA 0.277 4.397 4.120 -0.000 0.000 0.301 223 V C 0.231 176.289 176.094 -0.060 0.000 1.034 223 V CA -0.925 61.356 62.300 -0.033 0.000 0.865 223 V CB 1.285 33.092 31.823 -0.026 0.000 0.995 223 V HN 0.845 nan 8.190 nan 0.000 0.424 224 R N 2.542 123.018 120.500 -0.041 0.000 3.416 224 R HA -0.217 4.123 4.340 -0.000 0.000 0.263 224 R C 0.334 176.604 176.300 -0.051 0.000 1.053 224 R CA 0.864 56.938 56.100 -0.044 0.000 0.705 224 R CB -1.295 28.971 30.300 -0.057 0.000 1.124 224 R HN 1.044 nan 8.270 nan 0.000 0.444 225 D N -0.496 119.884 120.400 -0.033 0.000 2.837 225 D HA -0.165 4.475 4.640 -0.000 0.000 0.230 225 D C -0.874 175.410 176.300 -0.026 0.000 1.152 225 D CA 1.575 55.564 54.000 -0.019 0.000 0.736 225 D CB -0.041 40.756 40.800 -0.004 0.000 1.084 225 D HN 0.346 nan 8.370 nan 0.000 0.429 226 Q N -1.060 118.703 119.800 -0.061 0.000 2.304 226 Q HA 0.690 5.030 4.340 -0.000 0.000 0.270 226 Q C 0.498 176.487 176.000 -0.018 0.000 1.035 226 Q CA 0.070 55.832 55.803 -0.069 0.000 0.781 226 Q CB 1.786 30.342 28.738 -0.303 0.000 1.261 226 Q HN 0.103 nan 8.270 nan 0.000 0.444 227 A N 2.026 124.876 122.820 0.050 0.000 2.095 227 A HA 0.287 4.607 4.320 -0.000 0.000 0.212 227 A C 0.995 178.643 177.584 0.107 0.000 1.162 227 A CA 0.882 52.957 52.037 0.064 0.000 0.753 227 A CB 0.019 19.060 19.000 0.069 0.000 0.840 227 A HN 0.648 nan 8.150 nan 0.000 0.468 228 G N -0.380 108.533 108.800 0.189 0.000 2.634 228 G HA2 0.485 4.445 3.960 -0.000 0.000 0.255 228 G HA3 0.485 4.445 3.960 -0.000 0.000 0.255 228 G C -0.152 174.942 174.900 0.324 0.000 1.205 228 G CA -0.430 44.859 45.100 0.316 0.000 0.884 228 G HN 0.241 nan 8.290 nan 0.000 0.549 229 R N -0.648 120.069 120.500 0.361 0.000 2.771 229 R HA 0.527 4.867 4.340 -0.000 0.000 0.274 229 R C -1.092 175.428 176.300 0.366 0.000 0.987 229 R CA -0.840 55.467 56.100 0.344 0.000 0.908 229 R CB 2.135 32.524 30.300 0.148 0.000 1.213 229 R HN 0.559 nan 8.270 nan 0.000 0.468 230 M N 1.992 121.755 119.600 0.271 0.000 2.165 230 M HA 0.367 4.846 4.480 -0.000 0.000 0.283 230 M C -1.352 174.693 176.300 -0.425 0.000 0.978 230 M CA -0.611 54.630 55.300 -0.098 0.000 0.948 230 M CB 1.801 34.273 32.600 -0.213 0.000 1.599 230 M HN 0.336 nan 8.290 nan 0.000 0.450 231 N N 2.972 121.445 118.700 -0.379 0.000 2.473 231 N HA 0.455 5.195 4.740 -0.000 0.000 0.291 231 N C -1.804 173.153 175.510 -0.923 0.000 1.083 231 N CA -0.047 52.710 53.050 -0.488 0.000 0.951 231 N CB 1.090 39.495 38.487 -0.138 0.000 1.164 231 N HN 0.417 nan 8.380 nan 0.000 0.480 232 Y N 1.217 121.064 120.300 -0.756 0.000 2.377 232 Y HA 0.465 5.015 4.550 -0.000 0.000 0.339 232 Y C -0.418 174.750 175.900 -1.220 0.000 1.011 232 Y CA -0.678 56.841 58.100 -0.968 0.000 1.093 232 Y CB 0.951 38.665 38.460 -1.243 0.000 1.201 232 Y HN 0.399 nan 8.280 nan 0.000 0.455 233 Y N 1.360 121.193 120.300 -0.777 0.000 2.634 233 Y HA 0.603 5.152 4.550 -0.000 0.000 0.340 233 Y C -0.630 174.646 175.900 -1.041 0.000 1.058 233 Y CA -1.762 55.832 58.100 -0.845 0.000 1.081 233 Y CB 2.138 40.024 38.460 -0.956 0.000 1.295 233 Y HN 0.695 nan 8.280 nan 0.000 0.487 234 W N -0.764 120.139 121.300 -0.662 0.000 3.066 234 W HA 0.755 5.414 4.660 -0.000 0.000 0.330 234 W C -2.124 174.344 176.519 -0.085 0.000 1.253 234 W CA -1.085 56.043 57.345 -0.363 0.000 1.187 234 W CB 1.165 30.585 29.460 -0.066 0.000 1.434 234 W HN 0.602 nan 8.180 nan 0.000 0.572 235 T N 0.383 115.084 114.554 0.245 0.000 2.792 235 T HA 0.612 4.962 4.350 -0.000 0.000 0.303 235 T C -1.120 173.770 174.700 0.317 0.000 1.310 235 T CA -0.979 61.142 62.100 0.035 0.000 1.007 235 T CB 2.250 70.981 68.868 -0.230 0.000 1.335 235 T HN 0.463 nan 8.240 nan 0.000 0.504 236 L N 1.886 123.256 121.223 0.244 0.000 2.276 236 L HA 0.506 4.846 4.340 -0.000 0.000 0.286 236 L C -0.857 176.126 176.870 0.188 0.000 1.024 236 L CA -1.013 53.984 54.840 0.262 0.000 0.826 236 L CB 1.290 43.511 42.059 0.270 0.000 1.211 236 L HN 0.464 nan 8.230 nan 0.000 0.422 237 L N 4.710 126.053 121.223 0.200 0.000 2.283 237 L HA 0.277 4.616 4.340 -0.000 0.000 0.287 237 L C 0.133 177.096 176.870 0.156 0.000 1.073 237 L CA -0.062 54.883 54.840 0.176 0.000 0.822 237 L CB 0.371 42.564 42.059 0.224 0.000 1.186 237 L HN 0.367 nan 8.230 nan 0.000 0.436 238 K N 5.905 126.377 120.400 0.120 0.000 2.380 238 K HA 0.193 4.513 4.320 -0.000 0.000 0.267 238 K C -2.292 174.355 176.600 0.078 0.000 0.990 238 K CA -0.958 55.387 56.287 0.096 0.000 0.946 238 K CB -0.203 32.343 32.500 0.077 0.000 0.937 238 K HN 0.443 nan 8.250 nan 0.000 0.491 239 P HA -0.046 nan 4.420 nan 0.000 0.264 239 P C 0.515 177.825 177.300 0.017 0.000 1.193 239 P CA 1.098 64.222 63.100 0.040 0.000 0.763 239 P CB 0.604 32.325 31.700 0.034 0.000 0.810 240 G N 1.863 110.657 108.800 -0.010 0.000 2.234 240 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.260 240 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.260 240 G C 0.391 175.272 174.900 -0.031 0.000 0.987 240 G CA 0.280 45.362 45.100 -0.030 0.000 0.625 240 G HN 0.596 nan 8.290 nan 0.000 0.532 241 D N 0.399 120.795 120.400 -0.007 0.000 2.383 241 D HA 0.638 5.277 4.640 -0.000 0.000 0.248 241 D C 0.400 176.689 176.300 -0.018 0.000 1.170 241 D CA 0.560 54.563 54.000 0.004 0.000 0.977 241 D CB 0.820 41.644 40.800 0.040 0.000 1.120 241 D HN 0.072 nan 8.370 nan 0.000 0.481 242 T N 1.053 115.609 114.554 0.002 0.000 2.863 242 T HA 0.501 4.851 4.350 -0.000 0.000 0.285 242 T C -0.406 174.331 174.700 0.062 0.000 1.009 242 T CA -0.535 61.569 62.100 0.006 0.000 0.989 242 T CB 0.929 69.796 68.868 -0.001 0.000 1.004 242 T HN 0.319 nan 8.240 nan 0.000 0.455 243 I N 3.200 123.844 120.570 0.124 0.000 2.474 243 I HA 0.605 4.774 4.170 -0.000 0.000 0.294 243 I C -1.343 174.869 176.117 0.157 0.000 1.005 243 I CA -1.180 60.189 61.300 0.114 0.000 1.113 243 I CB 0.781 38.883 38.000 0.168 0.000 1.289 243 I HN 0.599 nan 8.210 nan 0.000 0.436 244 I N 7.433 128.013 120.570 0.016 0.000 2.418 244 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 244 I C -1.195 174.867 176.117 -0.093 0.000 1.008 244 I CA -0.471 60.870 61.300 0.067 0.000 1.104 244 I CB 1.481 39.507 38.000 0.043 0.000 1.264 244 I HN 0.386 nan 8.210 nan 0.000 0.438 245 F N 4.366 124.335 119.950 0.032 0.000 2.436 245 F HA 0.465 4.992 4.527 -0.000 0.000 0.340 245 F C 0.327 176.113 175.800 -0.023 0.000 1.113 245 F CA -0.450 57.521 58.000 -0.049 0.000 1.022 245 F CB 1.497 40.448 39.000 -0.082 0.000 1.128 245 F HN 0.415 nan 8.300 nan 0.000 0.466 246 E N 2.549 122.816 120.200 0.113 0.000 2.275 246 E HA 0.798 5.148 4.350 -0.000 0.000 0.270 246 E C -1.796 174.796 176.600 -0.012 0.000 0.882 246 E CA -0.701 55.747 56.400 0.081 0.000 0.758 246 E CB 1.820 31.591 29.700 0.118 0.000 1.195 246 E HN 0.772 nan 8.360 nan 0.000 0.419 247 A N 3.395 126.151 122.820 -0.105 0.000 2.608 247 A HA 0.432 4.752 4.320 -0.000 0.000 0.292 247 A C -1.403 176.067 177.584 -0.190 0.000 1.066 247 A CA -0.771 51.094 52.037 -0.286 0.000 0.676 247 A CB 1.240 20.132 19.000 -0.181 0.000 1.277 247 A HN 0.710 nan 8.150 nan 0.000 0.413 248 N N 0.066 118.555 118.700 -0.352 0.000 2.433 248 N HA 0.512 5.252 4.740 -0.000 0.000 0.270 248 N C 0.004 175.120 175.510 -0.657 0.000 1.354 248 N CA 0.293 53.243 53.050 -0.166 0.000 0.889 248 N CB 1.029 39.413 38.487 -0.170 0.000 1.285 248 N HN 1.976 nan 8.380 nan 0.000 0.503 249 G N -0.041 108.244 108.800 -0.858 0.000 2.353 249 G HA2 0.111 4.071 3.960 -0.000 0.000 0.308 249 G HA3 0.111 4.071 3.960 -0.000 0.000 0.308 249 G C -0.449 173.884 174.900 -0.945 0.000 1.418 249 G CA -0.454 43.867 45.100 -1.297 0.000 0.966 249 G HN 0.060 nan 8.290 nan 0.000 0.638 250 N N -2.346 115.398 118.700 -1.594 0.000 2.857 250 N HA -0.212 4.528 4.740 -0.000 0.000 0.242 250 N C 0.599 175.816 175.510 -0.488 0.000 0.983 250 N CA 1.455 53.877 53.050 -1.048 0.000 0.934 250 N CB -0.609 37.461 38.487 -0.694 0.000 1.115 250 N HN 1.064 nan 8.380 nan 0.000 0.593 251 L N 2.517 123.524 121.223 -0.361 0.000 2.360 251 L HA 0.291 4.631 4.340 -0.000 0.000 0.276 251 L C 0.090 176.825 176.870 -0.224 0.000 1.121 251 L CA 0.070 54.765 54.840 -0.242 0.000 0.845 251 L CB 0.429 42.353 42.059 -0.224 0.000 1.143 251 L HN -0.004 nan 8.230 nan 0.000 0.452 252 I N 6.552 127.007 120.570 -0.192 0.000 2.313 252 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 252 I C 0.735 176.795 176.117 -0.095 0.000 1.091 252 I CA -0.365 60.834 61.300 -0.168 0.000 1.216 252 I CB -0.001 37.887 38.000 -0.187 0.000 1.434 252 I HN 0.769 nan 8.210 nan 0.000 0.487 253 A N 9.021 131.696 122.820 -0.242 0.000 2.466 253 A HA 0.457 4.776 4.320 -0.000 0.000 0.238 253 A C -2.299 175.230 177.584 -0.091 0.000 1.074 253 A CA -0.693 51.150 52.037 -0.323 0.000 0.774 253 A CB -0.397 18.164 19.000 -0.731 0.000 1.015 253 A HN 0.388 nan 8.150 nan 0.000 0.498 254 P HA 0.264 nan 4.420 nan 0.000 0.275 254 P C 0.350 177.725 177.300 0.126 0.000 1.227 254 P CA -0.117 63.013 63.100 0.050 0.000 0.781 254 P CB 0.998 32.714 31.700 0.026 0.000 0.906 255 M N 2.439 122.078 119.600 0.065 0.000 2.777 255 M HA 0.225 4.705 4.480 -0.000 0.000 0.244 255 M C -0.677 175.434 176.300 -0.315 0.000 1.457 255 M CA 0.773 56.087 55.300 0.023 0.000 1.174 255 M CB 0.640 33.346 32.600 0.177 0.000 1.321 255 M HN 0.134 nan 8.290 nan 0.000 0.546 256 Y N 0.481 120.607 120.300 -0.290 0.000 2.446 256 Y HA 0.736 5.286 4.550 -0.000 0.000 0.345 256 Y C -0.174 175.259 175.900 -0.778 0.000 0.984 256 Y CA -0.893 56.869 58.100 -0.564 0.000 1.058 256 Y CB 1.740 39.895 38.460 -0.509 0.000 1.220 256 Y HN 0.195 nan 8.280 nan 0.000 0.455 257 A N 2.156 124.343 122.820 -1.055 0.000 2.437 257 A HA 0.919 5.239 4.320 -0.000 0.000 0.288 257 A C -1.975 174.884 177.584 -1.208 0.000 1.201 257 A CA -0.678 50.771 52.037 -0.979 0.000 0.795 257 A CB 0.990 19.465 19.000 -0.874 0.000 1.359 257 A HN 0.525 nan 8.150 nan 0.000 0.435 258 F N -0.192 119.574 119.950 -0.307 0.000 2.507 258 F HA 0.613 5.140 4.527 -0.000 0.000 0.328 258 F C 0.566 176.437 175.800 0.118 0.000 1.136 258 F CA -0.561 57.305 58.000 -0.225 0.000 0.930 258 F CB 1.989 40.614 39.000 -0.626 0.000 1.166 258 F HN 0.635 nan 8.300 nan 0.000 0.436 259 A N 5.299 128.373 122.820 0.423 0.000 2.302 259 A HA 0.697 5.016 4.320 -0.000 0.000 0.295 259 A C -0.512 177.267 177.584 0.325 0.000 1.235 259 A CA -0.434 51.800 52.037 0.330 0.000 0.876 259 A CB -0.063 19.045 19.000 0.178 0.000 1.133 259 A HN 0.802 nan 8.150 nan 0.000 0.533 260 L N 2.646 124.036 121.223 0.278 0.000 2.325 260 L HA 0.638 4.978 4.340 -0.000 0.000 0.279 260 L C 0.009 176.965 176.870 0.144 0.000 1.054 260 L CA -0.794 54.202 54.840 0.261 0.000 0.804 260 L CB 1.094 43.289 42.059 0.226 0.000 1.200 260 L HN 0.631 nan 8.230 nan 0.000 0.436 261 R N 2.258 122.810 120.500 0.087 0.000 2.534 261 R HA 0.500 4.840 4.340 -0.000 0.000 0.301 261 R C -0.836 175.428 176.300 -0.060 0.000 0.961 261 R CA -0.775 55.328 56.100 0.004 0.000 0.871 261 R CB 1.350 31.634 30.300 -0.026 0.000 1.170 261 R HN 0.365 nan 8.270 nan 0.000 0.446 262 R N 0.861 121.310 120.500 -0.084 0.000 2.457 262 R HA 0.724 5.064 4.340 -0.000 0.000 0.284 262 R C 0.268 176.407 176.300 -0.268 0.000 1.024 262 R CA -0.612 55.385 56.100 -0.171 0.000 1.025 262 R CB 1.650 31.838 30.300 -0.188 0.000 1.063 262 R HN 0.827 nan 8.270 nan 0.000 0.493 263 G N 0.713 109.294 108.800 -0.364 0.000 2.921 263 G HA2 0.712 4.672 3.960 -0.000 0.000 0.291 263 G HA3 0.712 4.672 3.960 -0.000 0.000 0.291 263 G C -1.522 173.023 174.900 -0.592 0.000 1.370 263 G CA -0.481 44.397 45.100 -0.370 0.000 0.847 263 G HN 0.282 nan 8.290 nan 0.000 0.532 264 F N -1.484 118.460 119.950 -0.010 0.000 2.588 264 F HA 0.635 5.161 4.527 -0.000 0.000 0.314 264 F C 1.043 176.847 175.800 0.007 0.000 1.069 264 F CA 0.146 58.148 58.000 0.003 0.000 0.931 264 F CB 2.349 41.350 39.000 0.002 0.000 1.260 264 F HN 1.130 nan 8.300 nan 0.000 0.465 265 G N 0.522 109.444 108.800 0.202 0.000 2.205 265 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.261 265 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.261 265 G C 0.414 175.367 174.900 0.089 0.000 0.980 265 G CA 0.340 45.512 45.100 0.119 0.000 0.632 265 G HN 0.846 nan 8.290 nan 0.000 0.533 266 S N -0.219 115.538 115.700 0.096 0.000 2.641 266 S HA 0.769 5.239 4.470 -0.000 0.000 0.261 266 S C 0.627 175.287 174.600 0.101 0.000 1.257 266 S CA 1.169 59.445 58.200 0.127 0.000 0.983 266 S CB 1.231 64.520 63.200 0.149 0.000 0.990 266 S HN 2.072 nan 8.310 nan 0.000 0.572 267 G N -0.022 108.854 108.800 0.127 0.000 2.328 267 G HA2 0.407 4.366 3.960 -0.000 0.000 0.295 267 G HA3 0.407 4.366 3.960 -0.000 0.000 0.295 267 G C -1.903 173.039 174.900 0.070 0.000 1.413 267 G CA -0.863 44.279 45.100 0.070 0.000 0.817 267 G HN 0.724 nan 8.290 nan 0.000 0.546 268 I N 1.190 121.768 120.570 0.013 0.000 2.354 268 I HA 0.573 4.743 4.170 -0.000 0.000 0.292 268 I C 0.260 176.362 176.117 -0.025 0.000 0.989 268 I CA -0.858 60.431 61.300 -0.019 0.000 1.188 268 I CB 1.594 39.556 38.000 -0.064 0.000 1.342 268 I HN 0.625 nan 8.210 nan 0.000 0.457 269 I N 1.566 122.126 120.570 -0.017 0.000 2.892 269 I HA 0.659 4.829 4.170 -0.000 0.000 0.306 269 I C -0.769 175.317 176.117 -0.051 0.000 1.078 269 I CA -0.473 60.801 61.300 -0.043 0.000 1.032 269 I CB 2.502 40.462 38.000 -0.068 0.000 1.229 269 I HN 0.287 nan 8.210 nan 0.000 0.435 270 T N 2.635 117.152 114.554 -0.062 0.000 2.779 270 T HA 0.583 4.933 4.350 -0.000 0.000 0.280 270 T C -0.509 174.151 174.700 -0.067 0.000 0.987 270 T CA -0.516 61.550 62.100 -0.056 0.000 0.966 270 T CB 1.184 70.028 68.868 -0.040 0.000 0.933 270 T HN 0.741 nan 8.240 nan 0.000 0.442 271 S N 1.846 117.511 115.700 -0.057 0.000 2.550 271 S HA 0.436 4.905 4.470 -0.000 0.000 0.270 271 S C -0.200 174.377 174.600 -0.038 0.000 1.145 271 S CA -0.812 57.354 58.200 -0.057 0.000 0.852 271 S CB 0.957 64.120 63.200 -0.061 0.000 1.119 271 S HN 0.759 nan 8.310 nan 0.000 0.465 272 N N 1.940 120.624 118.700 -0.027 0.000 2.184 272 N HA 0.377 5.117 4.740 -0.000 0.000 0.206 272 N C 0.294 175.803 175.510 -0.000 0.000 1.151 272 N CA 0.153 53.194 53.050 -0.014 0.000 0.878 272 N CB 0.543 39.025 38.487 -0.007 0.000 1.014 272 N HN 0.645 nan 8.380 nan 0.000 0.512 273 A N 0.049 122.870 122.820 0.002 0.000 2.346 273 A HA 0.583 4.903 4.320 -0.000 0.000 0.252 273 A C 0.240 177.851 177.584 0.045 0.000 1.089 273 A CA -0.338 51.717 52.037 0.030 0.000 0.797 273 A CB 0.244 19.258 19.000 0.024 0.000 1.047 273 A HN 0.267 nan 8.150 nan 0.000 0.494 274 S N -0.117 115.642 115.700 0.098 0.000 2.608 274 S HA 0.497 4.966 4.470 -0.000 0.000 0.291 274 S C -0.076 174.613 174.600 0.148 0.000 1.146 274 S CA -0.440 57.814 58.200 0.090 0.000 1.043 274 S CB 1.114 64.367 63.200 0.088 0.000 1.037 274 S HN 0.707 nan 8.310 nan 0.000 0.520 275 M N 3.980 123.589 119.600 0.014 0.000 2.162 275 M HA 0.300 4.780 4.480 -0.000 0.000 0.356 275 M C -0.737 175.518 176.300 -0.076 0.000 1.303 275 M CA 0.637 55.946 55.300 0.014 0.000 1.116 275 M CB -0.091 32.476 32.600 -0.055 0.000 1.632 275 M HN 0.652 nan 8.290 nan 0.000 0.469 276 H N 2.283 121.356 119.070 0.005 0.000 2.864 276 H HA 0.352 4.908 4.556 -0.000 0.000 0.354 276 H C -0.740 174.593 175.328 0.008 0.000 1.208 276 H CA -0.872 55.180 56.048 0.006 0.000 1.191 276 H CB 1.440 31.209 29.762 0.012 0.000 1.889 276 H HN 0.538 nan 8.280 nan 0.000 0.574 277 E N 2.032 122.313 120.200 0.135 0.000 2.110 277 E HA 0.157 4.507 4.350 -0.000 0.000 0.300 277 E C -0.262 176.384 176.600 0.077 0.000 1.278 277 E CA -0.108 56.337 56.400 0.076 0.000 1.365 277 E CB -0.698 29.031 29.700 0.049 0.000 1.283 277 E HN 0.366 nan 8.360 nan 0.000 0.490 278 c N -0.155 118.495 118.600 0.083 0.000 2.719 278 c HA 0.719 5.289 4.570 -0.000 0.000 0.327 278 c C 0.116 174.241 174.090 0.058 0.000 1.238 278 c CA -1.280 55.086 56.329 0.061 0.000 1.727 278 c CB 1.003 43.545 42.510 0.053 0.000 2.256 278 c HN 0.366 nan 8.230 nan 0.000 0.489 279 N N -0.370 118.357 118.700 0.045 0.000 2.238 279 N HA 0.824 5.564 4.740 -0.000 0.000 0.302 279 N C -0.849 174.685 175.510 0.039 0.000 1.072 279 N CA 0.153 53.230 53.050 0.045 0.000 0.792 279 N CB 2.158 40.666 38.487 0.035 0.000 1.425 279 N HN 0.963 nan 8.380 nan 0.000 0.478 280 T N 1.031 115.610 114.554 0.042 0.000 2.787 280 T HA 0.397 4.747 4.350 -0.000 0.000 0.297 280 T C 0.292 175.004 174.700 0.020 0.000 1.221 280 T CA -0.638 61.478 62.100 0.026 0.000 1.006 280 T CB 1.718 70.598 68.868 0.020 0.000 1.328 280 T HN 0.416 nan 8.240 nan 0.000 0.509 281 K N -0.521 119.883 120.400 0.006 0.000 2.380 281 K HA 0.361 4.680 4.320 -0.000 0.000 0.198 281 K C 0.097 176.686 176.600 -0.019 0.000 1.070 281 K CA 0.055 56.341 56.287 -0.001 0.000 1.040 281 K CB 0.788 33.288 32.500 -0.001 0.000 0.903 281 K HN 0.498 nan 8.250 nan 0.000 0.549 282 c N 1.877 120.461 118.600 -0.027 0.000 2.432 282 c HA 0.415 4.984 4.570 -0.000 0.000 0.334 282 c C -1.514 172.529 174.090 -0.079 0.000 1.155 282 c CA -0.490 55.808 56.329 -0.051 0.000 1.335 282 c CB 0.715 43.209 42.510 -0.027 0.000 1.964 282 c HN 0.312 nan 8.230 nan 0.000 0.444 283 Q N 3.288 122.994 119.800 -0.156 0.000 2.337 283 Q HA 0.796 5.135 4.340 -0.000 0.000 0.266 283 Q C -0.018 175.834 176.000 -0.247 0.000 1.023 283 Q CA 0.031 55.705 55.803 -0.216 0.000 0.829 283 Q CB 2.020 30.525 28.738 -0.388 0.000 1.306 283 Q HN 0.911 nan 8.270 nan 0.000 0.449 284 T N -0.164 114.252 114.554 -0.229 0.000 2.888 284 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 284 T C -2.149 172.344 174.700 -0.346 0.000 1.063 284 T CA -2.060 59.862 62.100 -0.297 0.000 1.010 284 T CB 1.430 70.138 68.868 -0.267 0.000 1.214 284 T HN 0.416 nan 8.240 nan 0.000 0.533 285 P HA 0.181 nan 4.420 nan 0.000 0.226 285 P C 1.220 178.345 177.300 -0.292 0.000 1.153 285 P CA 0.578 63.443 63.100 -0.392 0.000 0.777 285 P CB 0.003 31.387 31.700 -0.526 0.000 0.794 286 L N -3.000 118.009 121.223 -0.358 0.000 2.416 286 L HA 0.351 4.691 4.340 -0.000 0.000 0.216 286 L C 1.152 177.837 176.870 -0.309 0.000 1.098 286 L CA 0.282 54.928 54.840 -0.324 0.000 0.840 286 L CB -0.299 41.477 42.059 -0.471 0.000 0.981 286 L HN 0.035 nan 8.230 nan 0.000 0.462 287 G N -0.775 107.861 108.800 -0.273 0.000 2.328 287 G HA2 0.447 4.407 3.960 -0.000 0.000 0.299 287 G HA3 0.447 4.407 3.960 -0.000 0.000 0.299 287 G C -1.683 173.199 174.900 -0.031 0.000 1.435 287 G CA -0.278 44.798 45.100 -0.040 0.000 0.865 287 G HN 0.037 nan 8.290 nan 0.000 0.601 288 A N -0.504 122.338 122.820 0.037 0.000 2.304 288 A HA 0.821 5.141 4.320 -0.000 0.000 0.271 288 A C 0.052 177.667 177.584 0.052 0.000 1.091 288 A CA -0.221 51.827 52.037 0.018 0.000 0.812 288 A CB 0.314 19.329 19.000 0.024 0.000 1.056 288 A HN 0.888 nan 8.150 nan 0.000 0.489 289 I N 1.047 121.634 120.570 0.028 0.000 2.509 289 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 289 I C -0.579 175.553 176.117 0.025 0.000 1.020 289 I CA -0.578 60.748 61.300 0.043 0.000 1.088 289 I CB 2.232 40.258 38.000 0.042 0.000 1.267 289 I HN 0.721 nan 8.210 nan 0.000 0.430 290 N N 4.136 122.852 118.700 0.026 0.000 2.623 290 N HA 0.484 5.224 4.740 -0.000 0.000 0.256 290 N C -1.451 174.068 175.510 0.016 0.000 1.045 290 N CA -0.088 52.971 53.050 0.016 0.000 0.863 290 N CB 1.287 39.782 38.487 0.013 0.000 1.182 290 N HN 0.627 nan 8.380 nan 0.000 0.523 291 S N 1.369 117.076 115.700 0.012 0.000 2.567 291 S HA 0.510 4.980 4.470 -0.000 0.000 0.270 291 S C -0.442 174.159 174.600 0.002 0.000 1.152 291 S CA -0.527 57.680 58.200 0.011 0.000 0.835 291 S CB 0.887 64.100 63.200 0.023 0.000 1.115 291 S HN 0.283 nan 8.310 nan 0.000 0.459 292 S N 1.374 117.073 115.700 -0.002 0.000 2.559 292 S HA 0.368 4.838 4.470 -0.000 0.000 0.226 292 S C 0.246 174.833 174.600 -0.023 0.000 1.000 292 S CA -0.383 57.809 58.200 -0.013 0.000 0.948 292 S CB -0.171 63.022 63.200 -0.011 0.000 0.870 292 S HN 0.585 nan 8.310 nan 0.000 0.497 293 L N 3.347 124.563 121.223 -0.011 0.000 2.483 293 L HA 0.132 4.472 4.340 -0.000 0.000 0.276 293 L C -0.999 175.829 176.870 -0.070 0.000 1.213 293 L CA -1.199 53.632 54.840 -0.015 0.000 0.843 293 L CB 0.052 42.128 42.059 0.028 0.000 1.107 293 L HN 0.020 nan 8.230 nan 0.000 0.487 294 P HA -0.112 nan 4.420 nan 0.000 0.221 294 P C -0.322 176.655 177.300 -0.539 0.000 1.150 294 P CA 1.393 64.242 63.100 -0.418 0.000 0.800 294 P CB 0.213 31.537 31.700 -0.626 0.000 0.787 295 Y N -0.295 120.007 120.300 0.003 0.000 2.662 295 Y HA 0.551 5.101 4.550 -0.000 0.000 0.335 295 Y C 0.426 176.334 175.900 0.012 0.000 1.066 295 Y CA -1.023 57.076 58.100 -0.001 0.000 1.116 295 Y CB 1.338 39.782 38.460 -0.028 0.000 1.308 295 Y HN -0.175 nan 8.280 nan 0.000 0.502 296 Q N -0.131 119.791 119.800 0.203 0.000 2.426 296 Q HA 0.397 4.737 4.340 -0.000 0.000 0.278 296 Q C -1.540 174.527 176.000 0.112 0.000 1.007 296 Q CA -0.967 54.928 55.803 0.153 0.000 0.850 296 Q CB 1.420 30.259 28.738 0.168 0.000 1.427 296 Q HN 0.572 nan 8.270 nan 0.000 0.391 297 N N 1.476 120.243 118.700 0.111 0.000 2.351 297 N HA 0.247 4.987 4.740 -0.000 0.000 0.254 297 N C -0.260 175.432 175.510 0.304 0.000 1.241 297 N CA -0.230 52.858 53.050 0.064 0.000 0.883 297 N CB 0.123 38.588 38.487 -0.036 0.000 1.202 297 N HN 0.737 nan 8.380 nan 0.000 0.512 298 I N -0.762 120.010 120.570 0.337 0.000 2.296 298 I HA 0.017 4.187 4.170 -0.000 0.000 0.242 298 I C 0.315 176.569 176.117 0.228 0.000 1.087 298 I CA 0.882 62.334 61.300 0.254 0.000 1.393 298 I CB -0.054 38.052 38.000 0.177 0.000 1.093 298 I HN 0.296 nan 8.210 nan 0.000 0.421 299 H N -0.071 118.995 119.070 -0.006 0.000 3.121 299 H HA 0.134 4.690 4.556 -0.000 0.000 0.337 299 H C -2.324 172.519 175.328 -0.809 0.000 1.198 299 H CA -0.962 54.840 56.048 -0.409 0.000 1.274 299 H CB 2.450 32.060 29.762 -0.253 0.000 1.954 299 H HN -0.240 nan 8.280 nan 0.000 0.531 300 P HA -0.041 nan 4.420 nan 0.000 0.229 300 P C 0.226 177.437 177.300 -0.149 0.000 1.160 300 P CA 0.281 62.919 63.100 -0.771 0.000 0.777 300 P CB 0.853 32.134 31.700 -0.699 0.000 0.814 301 V N 1.904 121.913 119.914 0.158 0.000 2.406 301 V HA 0.286 4.406 4.120 -0.000 0.000 0.272 301 V C 0.691 176.741 176.094 -0.072 0.000 1.043 301 V CA 0.179 62.500 62.300 0.035 0.000 0.915 301 V CB 0.699 32.522 31.823 0.001 0.000 0.988 301 V HN 0.253 nan 8.190 nan 0.000 0.466 302 T N 3.786 118.294 114.554 -0.077 0.000 2.909 302 T HA 0.722 5.071 4.350 -0.000 0.000 0.299 302 T C -1.081 173.547 174.700 -0.119 0.000 1.073 302 T CA -0.750 61.289 62.100 -0.103 0.000 0.999 302 T CB 1.917 70.757 68.868 -0.047 0.000 1.098 302 T HN 0.215 nan 8.240 nan 0.000 0.477 303 I N 2.357 122.820 120.570 -0.178 0.000 2.436 303 I HA 0.717 4.887 4.170 -0.000 0.000 0.289 303 I C 1.148 177.186 176.117 -0.132 0.000 1.010 303 I CA 0.358 61.545 61.300 -0.187 0.000 1.098 303 I CB 0.627 38.392 38.000 -0.393 0.000 1.266 303 I HN 1.336 nan 8.210 nan 0.000 0.434 304 G N 7.140 115.902 108.800 -0.064 0.000 2.464 304 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 304 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 304 G C -0.614 174.272 174.900 -0.023 0.000 1.186 304 G CA -0.660 44.419 45.100 -0.035 0.000 1.010 304 G HN 0.563 nan 8.290 nan 0.000 0.585 305 E N 0.289 120.477 120.200 -0.021 0.000 2.102 305 E HA 0.544 4.894 4.350 -0.000 0.000 0.263 305 E C -0.582 176.008 176.600 -0.017 0.000 0.894 305 E CA -0.467 55.923 56.400 -0.017 0.000 0.746 305 E CB 1.198 30.889 29.700 -0.015 0.000 1.129 305 E HN 0.665 nan 8.360 nan 0.000 0.416 306 c N 2.779 121.371 118.600 -0.013 0.000 3.044 306 c HA 0.594 5.163 4.570 -0.000 0.000 0.315 306 c C -2.156 171.934 174.090 0.000 0.000 1.320 306 c CA -1.575 54.752 56.329 -0.003 0.000 1.582 306 c CB 1.094 43.606 42.510 0.003 0.000 2.039 306 c HN 0.600 nan 8.230 nan 0.000 0.466 307 P HA 0.338 nan 4.420 nan 0.000 0.274 307 P C -1.101 176.226 177.300 0.044 0.000 1.246 307 P CA -0.498 62.601 63.100 -0.002 0.000 0.795 307 P CB 0.451 32.165 31.700 0.023 0.000 1.006 308 K N 1.231 121.648 120.400 0.029 0.000 2.339 308 K HA 0.102 4.421 4.320 -0.000 0.000 0.286 308 K C -0.761 175.964 176.600 0.209 0.000 1.050 308 K CA -0.293 56.062 56.287 0.113 0.000 0.956 308 K CB -0.212 32.349 32.500 0.100 0.000 0.990 308 K HN 0.319 nan 8.250 nan 0.000 0.475 309 Y N 4.173 124.524 120.300 0.085 0.000 2.425 309 Y HA 0.346 4.896 4.550 -0.000 0.000 0.331 309 Y C -0.823 175.121 175.900 0.074 0.000 1.157 309 Y CA 0.124 58.267 58.100 0.073 0.000 1.372 309 Y CB 0.630 39.114 38.460 0.040 0.000 1.253 309 Y HN 0.327 nan 8.280 nan 0.000 0.536 310 V N 7.476 126.951 119.914 -0.731 0.000 3.049 310 V HA 0.335 4.455 4.120 -0.000 0.000 0.309 310 V C 0.312 175.934 176.094 -0.786 0.000 1.148 310 V CA -1.090 60.864 62.300 -0.577 0.000 0.990 310 V CB 2.322 33.965 31.823 -0.300 0.000 1.039 310 V HN 0.805 nan 8.190 nan 0.000 0.430 311 R N 0.473 120.687 120.500 -0.477 0.000 2.299 311 R HA 0.124 4.464 4.340 -0.000 0.000 0.197 311 R C 0.666 176.843 176.300 -0.205 0.000 0.971 311 R CA 0.048 55.963 56.100 -0.309 0.000 1.030 311 R CB 0.091 30.299 30.300 -0.153 0.000 0.932 311 R HN 0.639 nan 8.270 nan 0.000 0.477 312 S N 0.697 116.267 115.700 -0.218 0.000 2.558 312 S HA 0.034 4.504 4.470 -0.000 0.000 0.291 312 S C 1.124 175.655 174.600 -0.114 0.000 1.306 312 S CA 0.011 58.115 58.200 -0.161 0.000 1.056 312 S CB 1.420 64.501 63.200 -0.198 0.000 0.836 312 S HN 0.382 nan 8.310 nan 0.000 0.504 313 A N 2.574 125.346 122.820 -0.079 0.000 2.044 313 A HA 0.240 4.560 4.320 -0.000 0.000 0.213 313 A C 0.803 178.362 177.584 -0.042 0.000 1.169 313 A CA 0.625 52.634 52.037 -0.047 0.000 0.724 313 A CB 0.119 19.098 19.000 -0.034 0.000 0.840 313 A HN 0.680 nan 8.150 nan 0.000 0.463 314 K N -0.381 119.986 120.400 -0.055 0.000 2.525 314 K HA 0.630 4.950 4.320 -0.000 0.000 0.254 314 K C -2.224 174.338 176.600 -0.064 0.000 0.934 314 K CA -0.523 55.737 56.287 -0.045 0.000 0.802 314 K CB 1.269 33.750 32.500 -0.031 0.000 1.295 314 K HN 0.141 nan 8.250 nan 0.000 0.433 315 L N 4.608 125.800 121.223 -0.050 0.000 2.573 315 L HA 0.448 4.788 4.340 -0.000 0.000 0.260 315 L C -0.872 175.993 176.870 -0.008 0.000 0.997 315 L CA -0.558 54.247 54.840 -0.059 0.000 0.890 315 L CB 1.761 43.750 42.059 -0.116 0.000 1.179 315 L HN 0.560 nan 8.230 nan 0.000 0.439 316 R N 3.457 123.954 120.500 -0.006 0.000 2.513 316 R HA 0.633 4.973 4.340 -0.000 0.000 0.301 316 R C -1.198 175.111 176.300 0.015 0.000 0.968 316 R CA -0.614 55.494 56.100 0.012 0.000 0.872 316 R CB 2.057 32.362 30.300 0.008 0.000 1.177 316 R HN 0.522 nan 8.270 nan 0.000 0.444 317 M N 5.415 125.031 119.600 0.027 0.000 2.129 317 M HA 0.218 4.698 4.480 -0.000 0.000 0.348 317 M C -0.759 175.558 176.300 0.030 0.000 1.116 317 M CA -0.694 54.622 55.300 0.027 0.000 1.022 317 M CB 1.597 34.219 32.600 0.036 0.000 1.599 317 M HN 0.475 nan 8.290 nan 0.000 0.449 318 V N 5.895 125.825 119.914 0.026 0.000 2.572 318 V HA 0.211 4.331 4.120 -0.000 0.000 0.291 318 V C 0.831 176.949 176.094 0.039 0.000 1.039 318 V CA 0.990 63.311 62.300 0.035 0.000 1.055 318 V CB 1.226 33.066 31.823 0.027 0.000 0.969 318 V HN 1.107 nan 8.190 nan 0.000 0.482 319 T N 2.829 117.419 114.554 0.059 0.000 3.056 319 T HA 0.344 4.694 4.350 -0.000 0.000 0.243 319 T C 1.138 175.875 174.700 0.062 0.000 0.995 319 T CA 0.500 62.628 62.100 0.048 0.000 1.091 319 T CB -0.236 68.658 68.868 0.042 0.000 0.990 319 T HN 0.915 nan 8.240 nan 0.000 0.464 320 G N 2.464 111.348 108.800 0.139 0.000 2.529 320 G HA2 0.585 4.544 3.960 -0.000 0.000 0.234 320 G HA3 0.585 4.544 3.960 -0.000 0.000 0.234 320 G C -0.174 174.803 174.900 0.128 0.000 1.527 320 G CA -0.215 45.009 45.100 0.207 0.000 1.062 320 G HN 0.757 nan 8.290 nan 0.000 0.558 321 L N -3.576 117.736 121.223 0.148 0.000 2.250 321 L HA 0.711 5.051 4.340 -0.000 0.000 0.252 321 L C 0.364 177.269 176.870 0.058 0.000 1.054 321 L CA -1.374 53.508 54.840 0.069 0.000 0.856 321 L CB 1.540 43.621 42.059 0.036 0.000 1.443 321 L HN 0.408 nan 8.230 nan 0.000 0.427 322 R N 1.368 121.873 120.500 0.009 0.000 2.504 322 R HA -0.018 4.322 4.340 -0.000 0.000 0.291 322 R C -0.550 175.785 176.300 0.058 0.000 0.974 322 R CA 0.143 56.251 56.100 0.013 0.000 1.077 322 R CB 0.068 30.355 30.300 -0.022 0.000 0.926 322 R HN 0.729 nan 8.270 nan 0.000 0.407 323 N N 4.962 123.692 118.700 0.050 0.000 2.437 323 N HA 0.163 4.903 4.740 -0.000 0.000 0.243 323 N C -1.048 174.491 175.510 0.049 0.000 1.041 323 N CA -0.297 52.784 53.050 0.051 0.000 0.940 323 N CB 0.557 39.049 38.487 0.009 0.000 1.133 323 N HN 0.505 nan 8.380 nan 0.000 0.506 324 I N 5.384 126.006 120.570 0.087 0.000 2.557 324 I HA 0.273 4.442 4.170 -0.000 0.000 0.277 324 I C -1.498 174.625 176.117 0.010 0.000 1.106 324 I CA -1.771 59.569 61.300 0.066 0.000 1.180 324 I CB 1.436 39.516 38.000 0.133 0.000 1.392 324 I HN 0.422 nan 8.210 nan 0.000 0.506 325 P HA -0.190 nan 4.420 nan 0.000 0.220 325 P C 1.064 178.335 177.300 -0.049 0.000 1.144 325 P CA 1.024 64.093 63.100 -0.051 0.000 0.800 325 P CB 0.229 31.903 31.700 -0.044 0.000 0.772 326 A N -1.514 121.288 122.820 -0.030 0.000 2.832 326 A HA -0.280 4.039 4.320 -0.000 0.000 0.280 326 A C 0.763 178.329 177.584 -0.030 0.000 1.464 326 A CA 1.051 53.071 52.037 -0.029 0.000 0.804 326 A CB -2.344 16.628 19.000 -0.046 0.000 1.020 326 A HN 0.466 nan 8.150 nan 0.000 0.563 327 R N 0.000 120.484 120.500 -0.026 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 327 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535