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 1ru7_1_I DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNGK LcRLKGIAPL 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 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 T N 1.414 115.966 114.554 -0.003 0.000 2.900 6 T HA 0.711 5.061 4.350 0.000 0.000 0.295 6 T C -0.522 174.176 174.700 -0.003 0.000 1.044 6 T CA -0.593 61.505 62.100 -0.003 0.000 0.995 6 T CB 1.776 70.641 68.868 -0.004 0.000 1.072 6 T HN 0.369 nan 8.240 nan 0.000 0.473 7 I N 1.693 122.262 120.570 -0.002 0.000 2.466 7 I HA 0.612 4.782 4.170 0.000 0.000 0.289 7 I C -1.044 175.073 176.117 -0.001 0.000 1.026 7 I CA -0.470 60.829 61.300 -0.001 0.000 1.078 7 I CB 0.564 38.564 38.000 0.001 0.000 1.249 7 I HN 0.709 nan 8.210 nan 0.000 0.429 8 C N 6.618 125.916 119.300 -0.004 0.000 2.562 8 C HA 0.649 5.109 4.460 0.000 0.000 0.332 8 C C -0.349 174.641 174.990 0.000 0.000 1.201 8 C CA -0.622 58.393 59.018 -0.004 0.000 1.803 8 C CB 1.350 29.081 27.740 -0.015 0.000 2.328 8 C HN 0.532 nan 8.230 nan 0.000 0.500 9 I N 1.989 122.564 120.570 0.008 0.000 2.378 9 I HA 0.711 4.881 4.170 0.000 0.000 0.291 9 I C 0.674 176.805 176.117 0.024 0.000 0.992 9 I CA 0.598 61.912 61.300 0.023 0.000 1.154 9 I CB 1.078 39.101 38.000 0.037 0.000 1.315 9 I HN 0.913 nan 8.210 nan 0.000 0.448 10 G N 4.577 113.387 108.800 0.018 0.000 2.827 10 G HA2 0.727 4.687 3.960 0.000 0.000 0.296 10 G HA3 0.727 4.687 3.960 0.000 0.000 0.296 10 G C -1.875 173.059 174.900 0.056 0.000 1.362 10 G CA -0.528 44.548 45.100 -0.040 0.000 0.809 10 G HN 0.426 nan 8.290 nan 0.000 0.522 11 Y N -2.088 118.231 120.300 0.032 0.000 2.553 11 Y HA 0.745 5.295 4.550 0.000 0.000 0.347 11 Y C -0.033 175.913 175.900 0.077 0.000 1.019 11 Y CA -1.554 56.581 58.100 0.059 0.000 1.032 11 Y CB 0.725 39.217 38.460 0.054 0.000 1.284 11 Y HN 0.844 nan 8.280 nan 0.000 0.466 12 H N 1.375 120.561 119.070 0.192 0.000 2.983 12 H HA 0.506 5.063 4.556 0.000 0.000 0.361 12 H C -0.761 174.667 175.328 0.168 0.000 1.145 12 H CA 1.014 57.143 56.048 0.135 0.000 1.404 12 H CB 0.485 30.333 29.762 0.143 0.000 1.356 12 H HN 1.064 nan 8.280 nan 0.000 0.612 13 A N 3.331 125.703 122.820 -0.748 0.000 2.612 13 A HA 0.534 4.855 4.320 0.000 0.000 0.293 13 A C -1.252 175.984 177.584 -0.580 0.000 1.075 13 A CA -0.333 51.460 52.037 -0.408 0.000 0.680 13 A CB 1.467 20.354 19.000 -0.189 0.000 1.279 13 A HN 1.065 nan 8.150 nan 0.000 0.411 14 N N -1.112 117.456 118.700 -0.219 0.000 3.378 14 N HA 0.266 5.006 4.740 0.000 0.000 0.294 14 N C -0.508 174.966 175.510 -0.059 0.000 1.544 14 N CA -0.141 52.840 53.050 -0.114 0.000 0.872 14 N CB 0.067 38.559 38.487 0.008 0.000 1.670 14 N HN 0.501 nan 8.380 nan 0.000 0.551 15 N N -1.451 117.226 118.700 -0.039 0.000 2.322 15 N HA 0.122 4.862 4.740 0.000 0.000 0.194 15 N C -0.330 175.160 175.510 -0.033 0.000 1.126 15 N CA -0.294 52.737 53.050 -0.031 0.000 0.845 15 N CB 0.183 38.656 38.487 -0.023 0.000 0.976 15 N HN 0.526 nan 8.380 nan 0.000 0.475 16 S N -0.678 114.993 115.700 -0.047 0.000 2.558 16 S HA -0.007 4.463 4.470 0.000 0.000 0.287 16 S C 0.897 175.476 174.600 -0.035 0.000 1.321 16 S CA 0.233 58.399 58.200 -0.058 0.000 1.048 16 S CB 0.501 63.639 63.200 -0.105 0.000 0.844 16 S HN 0.398 nan 8.310 nan 0.000 0.512 17 T N 2.396 116.933 114.554 -0.029 0.000 3.040 17 T HA 0.201 4.552 4.350 0.000 0.000 0.266 17 T C -0.446 174.245 174.700 -0.014 0.000 1.005 17 T CA -0.428 61.661 62.100 -0.018 0.000 0.906 17 T CB -0.358 68.501 68.868 -0.015 0.000 1.082 17 T HN 0.673 nan 8.240 nan 0.000 0.531 18 D N 3.279 123.668 120.400 -0.018 0.000 2.525 18 D HA 0.173 4.813 4.640 0.000 0.000 0.235 18 D C 0.599 176.896 176.300 -0.004 0.000 1.137 18 D CA 0.812 54.806 54.000 -0.010 0.000 0.868 18 D CB 1.107 41.902 40.800 -0.010 0.000 1.180 18 D HN 0.493 nan 8.370 nan 0.000 0.465 19 T N -1.790 112.762 114.554 -0.003 0.000 2.907 19 T HA 0.718 5.068 4.350 0.000 0.000 0.292 19 T C -0.181 174.517 174.700 -0.002 0.000 1.043 19 T CA -0.904 61.195 62.100 -0.002 0.000 1.003 19 T CB 1.565 70.431 68.868 -0.005 0.000 1.084 19 T HN 0.260 nan 8.240 nan 0.000 0.483 20 V N -1.411 118.501 119.914 -0.002 0.000 3.114 20 V HA 0.808 4.928 4.120 0.000 0.000 0.308 20 V C -1.669 174.419 176.094 -0.009 0.000 1.168 20 V CA -1.109 61.188 62.300 -0.005 0.000 1.015 20 V CB 2.048 33.871 31.823 -0.001 0.000 1.050 20 V HN 0.885 nan 8.190 nan 0.000 0.433 21 D N 1.613 122.004 120.400 -0.014 0.000 2.181 21 D HA 0.787 5.428 4.640 0.000 0.000 0.248 21 D C 0.232 176.523 176.300 -0.016 0.000 1.020 21 D CA 0.239 54.229 54.000 -0.017 0.000 0.891 21 D CB 2.048 42.835 40.800 -0.022 0.000 1.187 21 D HN 1.158 nan 8.370 nan 0.000 0.443 22 T N -2.893 111.652 114.554 -0.015 0.000 2.858 22 T HA 0.307 4.658 4.350 0.000 0.000 0.285 22 T C 0.731 175.422 174.700 -0.016 0.000 1.052 22 T CA -0.711 61.381 62.100 -0.014 0.000 1.009 22 T CB 0.925 69.786 68.868 -0.012 0.000 1.241 22 T HN 0.034 nan 8.240 nan 0.000 0.542 23 V N 0.171 120.076 119.914 -0.015 0.000 2.719 23 V HA 0.165 4.285 4.120 0.000 0.000 0.252 23 V C 1.738 177.824 176.094 -0.013 0.000 1.065 23 V CA 1.256 63.547 62.300 -0.015 0.000 1.086 23 V CB -1.014 30.801 31.823 -0.014 0.000 0.700 23 V HN 0.764 nan 8.190 nan 0.000 0.467 24 L N -0.566 120.650 121.223 -0.012 0.000 2.357 24 L HA 0.356 4.696 4.340 0.000 0.000 0.211 24 L C 1.025 177.889 176.870 -0.010 0.000 1.075 24 L CA 0.485 55.319 54.840 -0.011 0.000 0.830 24 L CB 0.229 42.282 42.059 -0.010 0.000 0.996 24 L HN 0.337 nan 8.230 nan 0.000 0.467 25 E N 0.436 120.630 120.200 -0.011 0.000 2.308 25 E HA 0.326 4.676 4.350 0.000 0.000 0.275 25 E C -1.172 175.422 176.600 -0.010 0.000 0.890 25 E CA -0.610 55.784 56.400 -0.010 0.000 0.754 25 E CB 1.924 31.619 29.700 -0.008 0.000 1.207 25 E HN -0.042 nan 8.360 nan 0.000 0.426 26 K N 2.240 122.633 120.400 -0.010 0.000 2.095 26 K HA 0.353 4.673 4.320 0.000 0.000 0.252 26 K C -0.363 176.232 176.600 -0.009 0.000 0.977 26 K CA -0.833 55.447 56.287 -0.011 0.000 0.900 26 K CB 0.636 33.128 32.500 -0.012 0.000 1.060 26 K HN 0.525 nan 8.250 nan 0.000 0.449 27 N N 0.339 119.034 118.700 -0.010 0.000 2.669 27 N HA -0.165 4.575 4.740 0.000 0.000 0.266 27 N C -1.145 174.363 175.510 -0.005 0.000 1.024 27 N CA 0.416 53.462 53.050 -0.007 0.000 0.766 27 N CB -1.042 37.441 38.487 -0.007 0.000 0.898 27 N HN 0.193 nan 8.380 nan 0.000 0.548 28 V N 1.321 121.232 119.914 -0.004 0.000 2.406 28 V HA 0.153 4.274 4.120 0.000 0.000 0.272 28 V C 0.977 177.073 176.094 0.003 0.000 1.043 28 V CA -0.370 61.930 62.300 -0.001 0.000 0.915 28 V CB 1.694 33.516 31.823 -0.002 0.000 0.988 28 V HN 0.243 nan 8.190 nan 0.000 0.466 29 T N 5.749 120.306 114.554 0.005 0.000 2.834 29 T HA 0.425 4.775 4.350 0.000 0.000 0.298 29 T C -0.009 174.701 174.700 0.016 0.000 0.966 29 T CA -0.102 62.002 62.100 0.007 0.000 1.141 29 T CB 0.844 69.715 68.868 0.006 0.000 0.905 29 T HN 0.705 nan 8.240 nan 0.000 0.535 30 V N 0.851 120.777 119.914 0.019 0.000 3.001 30 V HA 0.646 4.766 4.120 0.000 0.000 0.314 30 V C 1.245 177.361 176.094 0.037 0.000 1.099 30 V CA -0.575 61.749 62.300 0.040 0.000 0.989 30 V CB 1.335 33.185 31.823 0.045 0.000 1.040 30 V HN 0.832 nan 8.190 nan 0.000 0.434 31 T N -0.910 113.700 114.554 0.093 0.000 2.857 31 T HA 0.057 4.407 4.350 0.000 0.000 0.266 31 T C 0.492 175.050 174.700 -0.237 0.000 1.048 31 T CA 1.550 63.683 62.100 0.054 0.000 1.139 31 T CB -0.511 68.584 68.868 0.379 0.000 0.874 31 T HN 0.913 nan 8.240 nan 0.000 0.455 32 H N 0.209 119.310 119.070 0.051 0.000 2.954 32 H HA 0.692 5.248 4.556 0.000 0.000 0.361 32 H C -0.655 174.684 175.328 0.017 0.000 1.122 32 H CA -0.508 55.556 56.048 0.027 0.000 1.217 32 H CB 2.144 31.911 29.762 0.008 0.000 1.776 32 H HN 0.426 nan 8.280 nan 0.000 0.533 33 S N 0.955 116.723 115.700 0.114 0.000 2.656 33 S HA 0.754 5.224 4.470 0.000 0.000 0.273 33 S C -1.486 173.147 174.600 0.055 0.000 1.168 33 S CA -0.849 57.392 58.200 0.069 0.000 0.817 33 S CB 1.909 65.133 63.200 0.040 0.000 1.146 33 S HN 0.606 nan 8.310 nan 0.000 0.475 34 V N 1.164 121.103 119.914 0.042 0.000 2.733 34 V HA 0.536 4.656 4.120 0.000 0.000 0.306 34 V C -0.924 175.190 176.094 0.034 0.000 1.084 34 V CA -0.714 61.608 62.300 0.037 0.000 0.905 34 V CB 1.492 33.337 31.823 0.036 0.000 1.010 34 V HN 1.080 nan 8.190 nan 0.000 0.424 35 N N 4.577 123.297 118.700 0.033 0.000 2.529 35 N HA 0.407 5.147 4.740 0.000 0.000 0.278 35 N C 0.280 175.822 175.510 0.054 0.000 1.146 35 N CA -0.479 52.593 53.050 0.035 0.000 0.980 35 N CB 1.133 39.637 38.487 0.028 0.000 1.124 35 N HN 0.761 nan 8.380 nan 0.000 0.458 36 L N 2.526 123.796 121.223 0.078 0.000 2.966 36 L HA 0.266 4.606 4.340 0.000 0.000 0.262 36 L C -0.385 176.600 176.870 0.191 0.000 1.165 36 L CA -0.173 54.752 54.840 0.141 0.000 0.978 36 L CB 0.463 42.651 42.059 0.215 0.000 1.337 36 L HN 0.480 nan 8.230 nan 0.000 0.563 37 L N 1.413 122.703 121.223 0.113 0.000 2.276 37 L HA 0.388 4.728 4.340 0.000 0.000 0.286 37 L C 0.033 176.949 176.870 0.077 0.000 1.024 37 L CA -0.252 54.648 54.840 0.101 0.000 0.826 37 L CB 1.024 43.097 42.059 0.024 0.000 1.211 37 L HN -0.084 nan 8.230 nan 0.000 0.422 38 E N 2.751 123.006 120.200 0.091 0.000 2.290 38 E HA 0.210 4.560 4.350 0.000 0.000 0.277 38 E C -0.324 176.327 176.600 0.084 0.000 1.035 38 E CA 0.125 56.570 56.400 0.076 0.000 0.873 38 E CB 0.768 30.514 29.700 0.077 0.000 1.029 38 E HN 0.624 nan 8.360 nan 0.000 0.419 39 D N 1.578 122.021 120.400 0.071 0.000 2.556 39 D HA 0.104 4.744 4.640 0.000 0.000 0.237 39 D C -0.690 175.656 176.300 0.075 0.000 1.296 39 D CA -0.353 53.697 54.000 0.084 0.000 0.807 39 D CB -0.061 40.772 40.800 0.055 0.000 1.084 39 D HN 0.113 nan 8.370 nan 0.000 0.510 40 S N 0.243 115.978 115.700 0.059 0.000 2.501 40 S HA 0.657 5.127 4.470 0.000 0.000 0.301 40 S C -0.713 173.925 174.600 0.062 0.000 1.096 40 S CA -0.708 57.491 58.200 -0.002 0.000 1.063 40 S CB 1.128 64.318 63.200 -0.016 0.000 1.042 40 S HN 0.599 nan 8.310 nan 0.000 0.494 41 H N -0.329 118.748 119.070 0.013 0.000 3.037 41 H HA 0.556 5.112 4.556 0.000 0.000 0.355 41 H C 0.394 175.718 175.328 -0.007 0.000 1.263 41 H CA -0.917 55.135 56.048 0.006 0.000 1.129 41 H CB -0.057 29.712 29.762 0.012 0.000 1.861 41 H HN 0.261 nan 8.280 nan 0.000 0.546 42 N N 0.735 119.529 118.700 0.156 0.000 2.027 42 N HA -0.108 4.632 4.740 0.000 0.000 0.200 42 N C 1.185 176.744 175.510 0.083 0.000 1.042 42 N CA 2.367 55.462 53.050 0.075 0.000 0.871 42 N CB -0.889 37.640 38.487 0.070 0.000 1.063 42 N HN 1.040 nan 8.380 nan 0.000 0.438 43 G N 0.326 109.331 108.800 0.343 0.000 2.611 43 G HA2 -0.349 3.612 3.960 0.000 0.000 0.588 43 G HA3 -0.349 3.612 3.960 0.000 0.000 0.588 43 G C -0.833 174.125 174.900 0.097 0.000 1.333 43 G CA 0.689 45.879 45.100 0.151 0.000 0.915 43 G HN 0.628 nan 8.290 nan 0.000 0.543 44 K N -2.160 118.292 120.400 0.087 0.000 7.076 44 K HA -0.143 4.177 4.320 0.000 0.000 0.747 44 K C -0.192 176.475 176.600 0.112 0.000 2.505 44 K CA 0.465 56.826 56.287 0.123 0.000 1.814 44 K CB -0.747 31.744 32.500 -0.015 0.000 2.142 44 K HN 0.628 nan 8.250 nan 0.000 0.274 45 L N 3.686 124.995 121.223 0.144 0.000 2.289 45 L HA 0.412 4.752 4.340 0.000 0.000 0.285 45 L C 0.413 177.377 176.870 0.158 0.000 1.049 45 L CA -0.806 54.118 54.840 0.141 0.000 0.804 45 L CB 1.288 43.428 42.059 0.134 0.000 1.195 45 L HN 0.627 nan 8.230 nan 0.000 0.428 46 c N 1.653 120.357 118.600 0.173 0.000 2.668 46 c HA 0.536 5.106 4.570 0.000 0.000 0.355 46 c C 0.499 174.696 174.090 0.178 0.000 1.277 46 c CA -1.044 55.372 56.329 0.145 0.000 1.787 46 c CB 1.921 44.492 42.510 0.102 0.000 2.233 46 c HN 0.750 nan 8.230 nan 0.000 0.495 47 R N 0.393 120.962 120.500 0.115 0.000 2.641 47 R HA 0.424 4.764 4.340 0.000 0.000 0.269 47 R C -0.913 175.472 176.300 0.142 0.000 1.074 47 R CA -0.416 55.745 56.100 0.103 0.000 1.133 47 R CB 0.258 30.592 30.300 0.056 0.000 1.029 47 R HN 0.431 nan 8.270 nan 0.000 0.488 48 L N 3.194 124.516 121.223 0.165 0.000 2.301 48 L HA 0.186 4.527 4.340 0.000 0.000 0.278 48 L C -0.451 176.470 176.870 0.085 0.000 1.022 48 L CA 0.199 55.126 54.840 0.145 0.000 0.854 48 L CB 0.340 42.530 42.059 0.219 0.000 1.226 48 L HN 0.604 nan 8.230 nan 0.000 0.429 49 K N 4.299 124.733 120.400 0.058 0.000 3.096 49 K HA -0.217 4.103 4.320 0.000 0.000 0.266 49 K C 0.956 177.575 176.600 0.033 0.000 1.043 49 K CA 0.594 56.904 56.287 0.039 0.000 0.758 49 K CB -1.710 30.811 32.500 0.034 0.000 1.260 49 K HN 1.197 nan 8.250 nan 0.000 0.481 50 G N -0.772 108.048 108.800 0.035 0.000 2.284 50 G HA2 -0.315 3.645 3.960 0.000 0.000 0.247 50 G HA3 -0.315 3.645 3.960 0.000 0.000 0.247 50 G C 0.126 175.038 174.900 0.020 0.000 1.012 50 G CA 0.293 45.408 45.100 0.025 0.000 0.618 50 G HN 0.234 nan 8.290 nan 0.000 0.521 51 I N 2.257 122.841 120.570 0.024 0.000 2.353 51 I HA 0.681 4.851 4.170 0.000 0.000 0.293 51 I C 0.887 177.007 176.117 0.005 0.000 0.992 51 I CA -0.211 61.094 61.300 0.009 0.000 1.268 51 I CB 1.508 39.507 38.000 -0.001 0.000 1.387 51 I HN 0.441 nan 8.210 nan 0.000 0.478 52 A N 8.119 130.925 122.820 -0.024 0.000 2.322 52 A HA 0.754 5.074 4.320 0.000 0.000 0.269 52 A C -2.393 175.092 177.584 -0.166 0.000 1.094 52 A CA -1.165 50.828 52.037 -0.074 0.000 0.807 52 A CB -0.259 18.703 19.000 -0.064 0.000 1.047 52 A HN 0.496 nan 8.150 nan 0.000 0.487 53 P HA 0.409 nan 4.420 nan 0.000 0.279 53 P C -0.913 176.149 177.300 -0.397 0.000 1.276 53 P CA -0.557 62.146 63.100 -0.662 0.000 0.801 53 P CB 0.501 31.388 31.700 -1.355 0.000 1.127 54 L N 0.822 121.758 121.223 -0.479 0.000 2.265 54 L HA 0.312 4.652 4.340 0.000 0.000 0.289 54 L C -0.469 176.078 176.870 -0.538 0.000 1.033 54 L CA 0.071 54.575 54.840 -0.561 0.000 0.814 54 L CB 0.280 41.721 42.059 -1.030 0.000 1.203 54 L HN 0.214 nan 8.230 nan 0.000 0.423 55 Q N 5.776 125.331 119.800 -0.407 0.000 2.360 55 Q HA 0.300 4.640 4.340 0.000 0.000 0.254 55 Q C 0.524 176.318 176.000 -0.343 0.000 0.975 55 Q CA -0.285 55.325 55.803 -0.321 0.000 0.912 55 Q CB 1.641 30.247 28.738 -0.219 0.000 1.212 55 Q HN 0.785 nan 8.270 nan 0.000 0.452 56 L N 1.667 122.675 121.223 -0.358 0.000 2.478 56 L HA 0.020 4.360 4.340 0.000 0.000 0.223 56 L C 1.430 178.185 176.870 -0.192 0.000 1.140 56 L CA 0.594 55.238 54.840 -0.328 0.000 0.842 56 L CB -0.728 41.133 42.059 -0.329 0.000 0.953 56 L HN 1.027 nan 8.230 nan 0.000 0.452 57 G N 1.449 110.153 108.800 -0.160 0.000 2.672 57 G HA2 -0.434 3.526 3.960 0.000 0.000 0.332 57 G HA3 -0.434 3.526 3.960 0.000 0.000 0.332 57 G C 0.912 175.764 174.900 -0.080 0.000 1.213 57 G CA 0.783 45.819 45.100 -0.107 0.000 0.980 57 G HN 0.365 nan 8.290 nan 0.000 0.548 58 K N 0.251 120.614 120.400 -0.060 0.000 2.505 58 K HA 0.308 4.628 4.320 0.000 0.000 0.192 58 K C 0.278 176.857 176.600 -0.035 0.000 1.025 58 K CA 0.195 56.458 56.287 -0.040 0.000 1.086 58 K CB -0.031 32.453 32.500 -0.025 0.000 0.840 58 K HN 0.393 nan 8.250 nan 0.000 0.514 59 c N 1.495 120.065 118.600 -0.050 0.000 2.529 59 c HA 0.335 4.905 4.570 0.000 0.000 0.329 59 c C 0.154 174.218 174.090 -0.043 0.000 1.194 59 c CA -1.279 55.031 56.329 -0.032 0.000 1.779 59 c CB 0.992 43.491 42.510 -0.018 0.000 2.322 59 c HN 0.524 nan 8.230 nan 0.000 0.500 60 N N 0.563 119.257 118.700 -0.009 0.000 2.563 60 N HA 0.441 5.181 4.740 0.000 0.000 0.288 60 N C 0.759 176.308 175.510 0.066 0.000 1.246 60 N CA -0.817 52.236 53.050 0.005 0.000 0.946 60 N CB 0.260 38.762 38.487 0.026 0.000 1.213 60 N HN 0.378 nan 8.380 nan 0.000 0.578 61 I N -0.477 120.157 120.570 0.106 0.000 2.194 61 I HA -0.298 3.872 4.170 0.000 0.000 0.246 61 I C 2.181 178.391 176.117 0.154 0.000 1.093 61 I CA 1.851 63.273 61.300 0.203 0.000 1.355 61 I CB -1.839 36.210 38.000 0.082 0.000 1.046 61 I HN 0.777 nan 8.210 nan 0.000 0.413 62 A N 1.002 123.854 122.820 0.054 0.000 1.877 62 A HA -0.123 4.197 4.320 0.000 0.000 0.216 62 A C 2.539 180.110 177.584 -0.022 0.000 1.186 62 A CA 2.001 53.959 52.037 -0.130 0.000 0.620 62 A CB -1.365 17.334 19.000 -0.502 0.000 0.822 62 A HN 0.435 nan 8.150 nan 0.000 0.443 63 G N -1.614 107.194 108.800 0.014 0.000 2.422 63 G HA2 -0.265 3.696 3.960 0.000 0.000 0.218 63 G HA3 -0.265 3.696 3.960 0.000 0.000 0.218 63 G C 1.365 176.347 174.900 0.137 0.000 1.146 63 G CA 1.172 46.309 45.100 0.062 0.000 0.769 63 G HN 0.702 nan 8.290 nan 0.000 0.547 64 W N 1.420 122.685 121.300 -0.059 0.000 2.354 64 W HA 0.028 4.688 4.660 0.000 0.000 0.315 64 W C 2.235 178.746 176.519 -0.015 0.000 1.206 64 W CA 1.250 58.562 57.345 -0.054 0.000 1.290 64 W CB -0.685 28.707 29.460 -0.115 0.000 1.152 64 W HN 0.126 nan 8.180 nan 0.000 0.489 65 L N 0.279 121.350 121.223 -0.254 0.000 2.141 65 L HA -0.185 4.155 4.340 0.000 0.000 0.209 65 L C 2.494 179.316 176.870 -0.081 0.000 1.094 65 L CA 1.023 55.612 54.840 -0.419 0.000 0.763 65 L CB -0.858 40.934 42.059 -0.445 0.000 0.908 65 L HN 0.057 nan 8.230 nan 0.000 0.437 66 L N -0.459 120.715 121.223 -0.082 0.000 2.240 66 L HA 0.081 4.422 4.340 0.000 0.000 0.211 66 L C 1.245 178.084 176.870 -0.052 0.000 1.106 66 L CA 0.688 55.416 54.840 -0.185 0.000 0.793 66 L CB -0.453 41.312 42.059 -0.490 0.000 0.927 66 L HN 0.490 nan 8.230 nan 0.000 0.446 67 G N 1.159 109.986 108.800 0.045 0.000 2.255 67 G HA2 -0.249 3.711 3.960 0.000 0.000 0.239 67 G HA3 -0.249 3.711 3.960 0.000 0.000 0.239 67 G C -0.034 174.935 174.900 0.115 0.000 1.083 67 G CA -0.170 44.972 45.100 0.071 0.000 0.826 67 G HN 0.334 nan 8.290 nan 0.000 0.493 68 N N 0.543 119.333 118.700 0.151 0.000 2.411 68 N HA 0.135 4.875 4.740 0.000 0.000 0.261 68 N C -0.320 175.184 175.510 -0.010 0.000 1.248 68 N CA -0.921 52.184 53.050 0.092 0.000 0.885 68 N CB 1.058 39.601 38.487 0.092 0.000 1.062 68 N HN 0.095 nan 8.380 nan 0.000 0.471 69 P HA -0.151 nan 4.420 nan 0.000 0.217 69 P C 0.510 177.766 177.300 -0.074 0.000 1.148 69 P CA 1.252 64.254 63.100 -0.164 0.000 0.834 69 P CB 0.261 31.885 31.700 -0.126 0.000 0.783 70 E N -1.655 118.561 120.200 0.027 0.000 2.515 70 E HA -0.063 4.288 4.350 0.000 0.000 0.201 70 E C 0.591 177.213 176.600 0.036 0.000 1.071 70 E CA 0.662 57.100 56.400 0.064 0.000 0.880 70 E CB -0.590 29.140 29.700 0.049 0.000 0.828 70 E HN 0.346 nan 8.360 nan 0.000 0.540 71 c N 0.599 119.212 118.600 0.022 0.000 2.976 71 c HA 0.227 4.797 4.570 0.000 0.000 0.274 71 c C 1.410 175.518 174.090 0.030 0.000 1.487 71 c CA -0.994 55.353 56.329 0.031 0.000 1.789 71 c CB -0.292 42.259 42.510 0.068 0.000 2.771 71 c HN 0.175 nan 8.230 nan 0.000 0.551 72 D N 3.031 123.428 120.400 -0.006 0.000 2.158 72 D HA -0.101 4.539 4.640 0.000 0.000 0.197 72 D C -0.603 175.707 176.300 0.015 0.000 0.995 72 D CA 1.623 55.613 54.000 -0.017 0.000 0.846 72 D CB -1.148 39.614 40.800 -0.064 0.000 0.941 72 D HN 0.325 nan 8.370 nan 0.000 0.456 73 P HA -0.063 nan 4.420 nan 0.000 0.223 73 P C 1.372 178.678 177.300 0.011 0.000 1.144 73 P CA 0.732 63.838 63.100 0.010 0.000 0.783 73 P CB -0.017 31.680 31.700 -0.005 0.000 0.771 74 L N -2.187 119.052 121.223 0.027 0.000 2.307 74 L HA 0.000 4.340 4.340 0.000 0.000 0.211 74 L C 2.219 179.198 176.870 0.181 0.000 1.099 74 L CA 0.360 55.226 54.840 0.043 0.000 0.816 74 L CB -0.786 41.278 42.059 0.009 0.000 0.952 74 L HN -0.057 nan 8.230 nan 0.000 0.455 75 L N 0.949 122.272 121.223 0.166 0.000 2.064 75 L HA -0.215 4.126 4.340 0.000 0.000 0.216 75 L C 0.090 177.083 176.870 0.205 0.000 1.077 75 L CA 1.742 56.686 54.840 0.173 0.000 0.766 75 L CB -1.876 40.208 42.059 0.041 0.000 0.890 75 L HN 0.350 nan 8.230 nan 0.000 0.435 76 P HA 0.008 nan 4.420 nan 0.000 0.231 76 P C 0.479 177.904 177.300 0.208 0.000 1.168 76 P CA 0.447 63.643 63.100 0.160 0.000 0.779 76 P CB 0.114 31.873 31.700 0.097 0.000 0.844 77 V N 2.349 122.393 119.914 0.218 0.000 2.493 77 V HA -0.007 4.113 4.120 0.000 0.000 0.292 77 V C 1.872 178.179 176.094 0.356 0.000 1.016 77 V CA 0.652 63.081 62.300 0.215 0.000 1.097 77 V CB 0.029 31.915 31.823 0.105 0.000 0.947 77 V HN 0.116 nan 8.190 nan 0.000 0.479 78 R N 2.386 123.052 120.500 0.277 0.000 2.279 78 R HA 0.191 4.531 4.340 0.000 0.000 0.195 78 R C 0.445 176.776 176.300 0.051 0.000 0.905 78 R CA 0.593 56.853 56.100 0.266 0.000 1.044 78 R CB 0.694 31.122 30.300 0.214 0.000 1.056 78 R HN 0.792 nan 8.270 nan 0.000 0.535 79 S N -0.588 115.140 115.700 0.046 0.000 2.579 79 S HA 0.643 5.113 4.470 0.000 0.000 0.272 79 S C -1.512 173.093 174.600 0.008 0.000 1.141 79 S CA -1.070 56.965 58.200 -0.274 0.000 0.843 79 S CB 1.662 64.714 63.200 -0.248 0.000 1.122 79 S HN 0.356 nan 8.310 nan 0.000 0.468 80 W N -0.495 120.711 121.300 -0.156 0.000 2.989 80 W HA 0.680 5.340 4.660 0.001 0.000 0.344 80 W C 0.349 176.792 176.519 -0.128 0.000 1.233 80 W CA -0.292 56.944 57.345 -0.182 0.000 1.187 80 W CB 0.404 29.705 29.460 -0.264 0.000 1.443 80 W HN 0.747 nan 8.180 nan 0.000 0.573 81 S N -0.460 115.291 115.700 0.085 0.000 2.475 81 S HA 0.340 4.810 4.470 0.000 0.000 0.224 81 S C -0.112 174.683 174.600 0.325 0.000 1.042 81 S CA 0.990 59.265 58.200 0.125 0.000 0.935 81 S CB -0.326 62.972 63.200 0.163 0.000 0.801 81 S HN 0.945 nan 8.310 nan 0.000 0.509 82 Y N -1.173 119.269 120.300 0.236 0.000 2.713 82 Y HA 0.733 5.283 4.550 0.000 0.000 0.335 82 Y C -1.622 174.287 175.900 0.016 0.000 1.222 82 Y CA -1.846 56.349 58.100 0.159 0.000 1.061 82 Y CB 0.637 39.121 38.460 0.040 0.000 1.314 82 Y HN -0.038 nan 8.280 nan 0.000 0.453 83 I N 2.631 123.214 120.570 0.022 0.000 2.404 83 I HA 0.587 4.758 4.170 0.000 0.000 0.293 83 I C -1.032 175.013 176.117 -0.119 0.000 0.992 83 I CA -1.318 59.816 61.300 -0.276 0.000 1.149 83 I CB 1.919 39.704 38.000 -0.358 0.000 1.315 83 I HN 0.461 nan 8.210 nan 0.000 0.446 84 V N 5.839 125.623 119.914 -0.216 0.000 2.444 84 V HA 0.373 4.493 4.120 0.000 0.000 0.294 84 V C -0.206 175.790 176.094 -0.163 0.000 1.022 84 V CA -0.641 61.588 62.300 -0.118 0.000 0.850 84 V CB 1.708 33.483 31.823 -0.080 0.000 0.992 84 V HN 0.709 nan 8.190 nan 0.000 0.426 85 E N 1.967 122.097 120.200 -0.117 0.000 2.235 85 E HA 0.698 5.048 4.350 0.000 0.000 0.265 85 E C -0.365 176.187 176.600 -0.079 0.000 0.940 85 E CA -0.548 55.787 56.400 -0.108 0.000 0.819 85 E CB 2.447 32.093 29.700 -0.090 0.000 1.206 85 E HN 0.837 nan 8.360 nan 0.000 0.409 86 T N -1.986 112.526 114.554 -0.070 0.000 2.927 86 T HA 0.360 4.711 4.350 0.000 0.000 0.286 86 T C -2.244 172.432 174.700 -0.039 0.000 1.040 86 T CA -1.985 60.083 62.100 -0.053 0.000 1.010 86 T CB 1.495 70.332 68.868 -0.052 0.000 1.177 86 T HN 0.057 nan 8.240 nan 0.000 0.546 87 P HA 0.088 nan 4.420 nan 0.000 0.225 87 P C 0.457 177.745 177.300 -0.020 0.000 1.148 87 P CA 0.726 63.813 63.100 -0.021 0.000 0.779 87 P CB -0.131 31.559 31.700 -0.016 0.000 0.780 88 N N -1.774 116.912 118.700 -0.024 0.000 2.270 88 N HA -0.003 4.738 4.740 0.000 0.000 0.198 88 N C -0.261 175.233 175.510 -0.025 0.000 1.117 88 N CA 0.037 53.074 53.050 -0.022 0.000 0.845 88 N CB -0.199 38.275 38.487 -0.021 0.000 0.980 88 N HN 0.012 nan 8.380 nan 0.000 0.486 89 S N 0.601 116.282 115.700 -0.031 0.000 3.530 89 S HA 0.073 4.543 4.470 0.000 0.000 0.279 89 S C 0.902 175.489 174.600 -0.022 0.000 1.280 89 S CA -0.570 57.609 58.200 -0.034 0.000 0.946 89 S CB -0.167 63.003 63.200 -0.049 0.000 1.501 89 S HN 0.450 nan 8.310 nan 0.000 0.498 90 E N 2.226 122.415 120.200 -0.017 0.000 2.307 90 E HA 0.006 4.356 4.350 0.000 0.000 0.195 90 E C -0.350 176.243 176.600 -0.013 0.000 0.975 90 E CA -0.151 56.241 56.400 -0.013 0.000 0.878 90 E CB -0.395 29.299 29.700 -0.010 0.000 0.845 90 E HN 0.637 nan 8.360 nan 0.000 0.488 91 N N 1.553 120.248 118.700 -0.009 0.000 2.400 91 N HA 0.156 4.897 4.740 0.000 0.000 0.278 91 N C -0.029 175.479 175.510 -0.003 0.000 1.247 91 N CA 0.277 53.327 53.050 -0.001 0.000 0.970 91 N CB 1.314 39.806 38.487 0.008 0.000 1.312 91 N HN 0.330 nan 8.380 nan 0.000 0.488 92 G N 1.688 110.477 108.800 -0.018 0.000 2.887 92 G HA2 0.272 4.233 3.960 0.000 0.000 0.210 92 G HA3 0.272 4.233 3.960 0.000 0.000 0.210 92 G C 0.141 175.024 174.900 -0.028 0.000 1.964 92 G CA -0.535 44.533 45.100 -0.053 0.000 0.738 92 G HN 0.529 nan 8.290 nan 0.000 0.790 93 I N 0.545 121.068 120.570 -0.078 0.000 2.529 93 I HA 0.293 4.463 4.170 0.000 0.000 0.284 93 I C 1.185 177.367 176.117 0.108 0.000 1.082 93 I CA -0.816 60.465 61.300 -0.033 0.000 1.406 93 I CB 1.379 39.272 38.000 -0.179 0.000 1.405 93 I HN 0.392 nan 8.210 nan 0.000 0.548 94 c N 3.255 121.985 118.600 0.217 0.000 2.611 94 c HA 0.254 4.824 4.570 0.000 0.000 0.282 94 c C 0.812 175.004 174.090 0.170 0.000 1.321 94 c CA -0.417 55.974 56.329 0.103 0.000 1.747 94 c CB -1.414 41.078 42.510 -0.031 0.000 2.124 94 c HN 0.802 nan 8.230 nan 0.000 0.531 95 Y N 4.696 125.139 120.300 0.239 0.000 2.326 95 Y HA 0.478 5.028 4.550 0.000 0.000 0.337 95 Y C -2.079 173.990 175.900 0.282 0.000 1.023 95 Y CA -2.667 55.593 58.100 0.266 0.000 1.143 95 Y CB 0.850 39.516 38.460 0.343 0.000 1.183 95 Y HN 0.122 nan 8.280 nan 0.000 0.485 96 P HA 0.237 nan 4.420 nan 0.000 0.264 96 P C -0.127 177.318 177.300 0.243 0.000 1.183 96 P CA 0.681 63.831 63.100 0.083 0.000 0.763 96 P CB 1.034 32.700 31.700 -0.056 0.000 0.807 97 G N 1.405 110.338 108.800 0.222 0.000 2.327 97 G HA2 0.248 4.208 3.960 0.000 0.000 0.291 97 G HA3 0.248 4.208 3.960 0.000 0.000 0.291 97 G C -2.169 172.838 174.900 0.178 0.000 1.290 97 G CA -0.559 44.662 45.100 0.203 0.000 0.857 97 G HN 0.550 nan 8.290 nan 0.000 0.520 98 D N -0.833 119.639 120.400 0.120 0.000 2.256 98 D HA 0.619 5.259 4.640 0.000 0.000 0.246 98 D C -1.159 175.211 176.300 0.117 0.000 1.042 98 D CA -0.524 53.537 54.000 0.100 0.000 0.841 98 D CB 1.458 42.284 40.800 0.044 0.000 1.223 98 D HN 0.280 nan 8.370 nan 0.000 0.470 99 F N 4.716 124.658 119.950 -0.014 0.000 2.303 99 F HA 0.355 4.882 4.527 0.000 0.000 0.368 99 F C -0.241 175.557 175.800 -0.004 0.000 1.105 99 F CA -1.139 56.835 58.000 -0.043 0.000 1.153 99 F CB 0.285 39.146 39.000 -0.231 0.000 1.362 99 F HN 0.230 nan 8.300 nan 0.000 0.511 100 I N 6.142 126.755 120.570 0.071 0.000 2.668 100 I HA -0.071 4.099 4.170 0.000 0.000 0.285 100 I C 0.524 176.889 176.117 0.412 0.000 1.168 100 I CA 0.318 61.683 61.300 0.109 0.000 1.424 100 I CB -0.086 37.810 38.000 -0.174 0.000 1.377 100 I HN 0.590 nan 8.210 nan 0.000 0.560 101 D N 4.192 124.812 120.400 0.367 0.000 2.772 101 D HA -0.308 4.332 4.640 0.000 0.000 0.233 101 D C 0.968 177.599 176.300 0.552 0.000 1.143 101 D CA 0.602 54.865 54.000 0.438 0.000 0.700 101 D CB -1.131 39.922 40.800 0.422 0.000 1.076 101 D HN 0.673 nan 8.370 nan 0.000 0.430 102 Y N 1.003 121.446 120.300 0.238 0.000 2.128 102 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 102 Y C 2.026 177.834 175.900 -0.154 0.000 1.154 102 Y CA 2.457 60.475 58.100 -0.136 0.000 1.149 102 Y CB -0.047 38.228 38.460 -0.309 0.000 0.976 102 Y HN 0.004 nan 8.280 nan 0.000 0.505 103 E N 0.140 120.217 120.200 -0.205 0.000 2.153 103 E HA -0.163 4.188 4.350 0.000 0.000 0.194 103 E C 2.084 178.578 176.600 -0.176 0.000 0.988 103 E CA 1.402 57.631 56.400 -0.284 0.000 0.811 103 E CB -0.207 29.429 29.700 -0.106 0.000 0.746 103 E HN 0.460 nan 8.360 nan 0.000 0.466 104 E N 0.002 120.205 120.200 0.005 0.000 2.150 104 E HA -0.118 4.232 4.350 0.000 0.000 0.193 104 E C 2.002 178.580 176.600 -0.037 0.000 0.985 104 E CA 0.417 56.877 56.400 0.101 0.000 0.814 104 E CB -0.148 29.751 29.700 0.331 0.000 0.752 104 E HN 0.193 nan 8.360 nan 0.000 0.466 105 L N 1.364 122.442 121.223 -0.242 0.000 2.056 105 L HA -0.111 4.229 4.340 0.000 0.000 0.207 105 L C 2.182 178.760 176.870 -0.485 0.000 1.078 105 L CA 1.587 55.989 54.840 -0.730 0.000 0.749 105 L CB -0.257 41.169 42.059 -1.055 0.000 0.901 105 L HN -0.083 nan 8.230 nan 0.000 0.433 106 R N -0.569 119.642 120.500 -0.482 0.000 2.091 106 R HA -0.208 4.133 4.340 0.000 0.000 0.238 106 R C 2.195 178.368 176.300 -0.212 0.000 1.136 106 R CA 1.494 57.363 56.100 -0.384 0.000 0.959 106 R CB -0.322 29.683 30.300 -0.490 0.000 0.856 106 R HN 0.363 nan 8.270 nan 0.000 0.437 107 E N 0.535 120.633 120.200 -0.171 0.000 2.072 107 E HA -0.171 4.179 4.350 0.000 0.000 0.191 107 E C 2.019 178.588 176.600 -0.052 0.000 0.985 107 E CA 1.253 57.605 56.400 -0.079 0.000 0.801 107 E CB 0.091 29.769 29.700 -0.036 0.000 0.750 107 E HN 0.157 nan 8.360 nan 0.000 0.452 108 Q N -0.224 119.527 119.800 -0.082 0.000 2.050 108 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 108 Q C 2.030 178.013 176.000 -0.030 0.000 0.980 108 Q CA 0.825 56.599 55.803 -0.050 0.000 0.840 108 Q CB -0.372 28.302 28.738 -0.107 0.000 0.898 108 Q HN 0.326 nan 8.270 nan 0.000 0.424 109 L N 0.865 122.053 121.223 -0.059 0.000 2.353 109 L HA -0.076 4.264 4.340 0.000 0.000 0.220 109 L C 1.998 178.945 176.870 0.128 0.000 1.133 109 L CA 1.110 55.984 54.840 0.057 0.000 0.798 109 L CB -0.902 41.185 42.059 0.045 0.000 0.922 109 L HN 0.136 nan 8.230 nan 0.000 0.445 110 S N -0.211 115.521 115.700 0.053 0.000 2.453 110 S HA -0.070 4.400 4.470 0.000 0.000 0.231 110 S C 1.644 176.287 174.600 0.072 0.000 1.005 110 S CA 1.101 59.343 58.200 0.069 0.000 0.949 110 S CB 0.025 63.237 63.200 0.021 0.000 0.774 110 S HN 0.621 nan 8.310 nan 0.000 0.510 111 S N 0.198 115.919 115.700 0.036 0.000 2.602 111 S HA 0.332 4.802 4.470 0.000 0.000 0.240 111 S C -0.014 174.550 174.600 -0.060 0.000 0.992 111 S CA -0.536 57.647 58.200 -0.028 0.000 0.971 111 S CB 0.137 63.300 63.200 -0.063 0.000 0.855 111 S HN 0.057 nan 8.310 nan 0.000 0.481 112 V N 3.399 123.327 119.914 0.023 0.000 2.370 112 V HA 0.354 4.474 4.120 0.000 0.000 0.279 112 V C 1.253 177.200 176.094 -0.244 0.000 1.029 112 V CA -0.021 62.264 62.300 -0.025 0.000 0.870 112 V CB 1.174 33.087 31.823 0.150 0.000 0.984 112 V HN 0.617 nan 8.190 nan 0.000 0.451 113 S N 2.648 118.111 115.700 -0.395 0.000 2.478 113 S HA 0.160 4.630 4.470 0.000 0.000 0.222 113 S C 0.628 174.623 174.600 -1.008 0.000 1.008 113 S CA 0.351 58.178 58.200 -0.621 0.000 0.928 113 S CB 0.111 63.100 63.200 -0.351 0.000 0.781 113 S HN 1.112 nan 8.310 nan 0.000 0.518 114 S N 0.169 115.390 115.700 -0.797 0.000 2.622 114 S HA 0.664 5.134 4.470 0.000 0.000 0.275 114 S C -1.298 173.177 174.600 -0.209 0.000 1.112 114 S CA -1.067 56.685 58.200 -0.747 0.000 0.837 114 S CB 0.698 63.655 63.200 -0.405 0.000 1.082 114 S HN 0.866 nan 8.310 nan 0.000 0.456 115 F N -0.951 119.010 119.950 0.018 0.000 2.711 115 F HA 0.899 5.426 4.527 0.000 0.000 0.313 115 F C -1.219 174.725 175.800 0.241 0.000 1.141 115 F CA -1.268 56.835 58.000 0.171 0.000 0.941 115 F CB 0.679 39.844 39.000 0.275 0.000 1.349 115 F HN 0.914 nan 8.300 nan 0.000 0.464 116 E N 0.971 121.517 120.200 0.577 0.000 2.191 116 E HA 0.459 4.809 4.350 0.000 0.000 0.263 116 E C -1.120 175.678 176.600 0.329 0.000 0.881 116 E CA -0.981 55.671 56.400 0.420 0.000 0.757 116 E CB 2.409 32.260 29.700 0.251 0.000 1.147 116 E HN 0.789 nan 8.360 nan 0.000 0.414 117 R N 4.285 124.920 120.500 0.225 0.000 2.298 117 R HA 0.368 4.708 4.340 0.000 0.000 0.310 117 R C -1.155 175.227 176.300 0.136 0.000 1.068 117 R CA -0.307 55.740 56.100 -0.087 0.000 0.957 117 R CB 0.309 30.551 30.300 -0.096 0.000 1.003 117 R HN 0.640 nan 8.270 nan 0.000 0.454 118 F N -0.076 119.797 119.950 -0.127 0.000 2.626 118 F HA 0.418 4.946 4.527 0.001 0.000 0.311 118 F C -0.951 174.659 175.800 -0.317 0.000 1.088 118 F CA -1.319 56.626 58.000 -0.092 0.000 0.949 118 F CB 1.290 40.215 39.000 -0.124 0.000 1.322 118 F HN 0.353 nan 8.300 nan 0.000 0.461 119 E N 2.556 122.481 120.200 -0.459 0.000 2.220 119 E HA 0.137 4.488 4.350 0.000 0.000 0.272 119 E C 0.621 176.856 176.600 -0.609 0.000 1.099 119 E CA 0.007 55.897 56.400 -0.850 0.000 0.907 119 E CB 1.391 30.718 29.700 -0.622 0.000 1.022 119 E HN 0.790 nan 8.360 nan 0.000 0.428 120 I N 3.484 123.532 120.570 -0.870 0.000 2.703 120 I HA -0.006 4.164 4.170 0.000 0.000 0.259 120 I C -0.138 175.446 176.117 -0.889 0.000 1.151 120 I CA 0.726 61.424 61.300 -1.005 0.000 1.470 120 I CB 0.492 37.746 38.000 -1.243 0.000 1.112 120 I HN 0.373 nan 8.210 nan 0.000 0.437 121 F N 1.913 121.658 119.950 -0.341 0.000 2.824 121 F HA 0.403 4.931 4.527 0.000 0.000 0.375 121 F C -2.417 173.259 175.800 -0.208 0.000 1.190 121 F CA -2.144 55.705 58.000 -0.252 0.000 1.180 121 F CB 0.807 39.725 39.000 -0.137 0.000 1.477 121 F HN -0.160 nan 8.300 nan 0.000 0.542 122 P HA -0.082 nan 4.420 nan 0.000 0.260 122 P C 0.847 178.156 177.300 0.016 0.000 1.172 122 P CA 0.318 63.374 63.100 -0.073 0.000 0.760 122 P CB 0.862 32.517 31.700 -0.075 0.000 0.773 123 K N 3.597 124.045 120.400 0.079 0.000 2.089 123 K HA -0.197 4.123 4.320 0.000 0.000 0.210 123 K C 0.075 176.761 176.600 0.143 0.000 1.048 123 K CA 1.531 57.923 56.287 0.175 0.000 0.926 123 K CB 0.105 32.694 32.500 0.148 0.000 0.714 123 K HN 0.529 nan 8.250 nan 0.000 0.448 124 E N 0.076 120.315 120.200 0.066 0.000 2.173 124 E HA 0.089 4.439 4.350 0.000 0.000 0.249 124 E C -0.471 176.127 176.600 -0.003 0.000 0.923 124 E CA 0.057 56.483 56.400 0.042 0.000 0.754 124 E CB 1.229 30.952 29.700 0.037 0.000 1.177 124 E HN 0.468 nan 8.360 nan 0.000 0.430 125 S N -0.119 115.559 115.700 -0.036 0.000 4.147 125 S HA -0.128 4.342 4.470 0.000 0.000 0.104 125 S C 1.296 175.786 174.600 -0.184 0.000 0.835 125 S CA 0.140 58.292 58.200 -0.080 0.000 1.039 125 S CB -0.785 62.377 63.200 -0.064 0.000 0.602 125 S HN 0.220 nan 8.310 nan 0.000 0.742 126 S N 0.500 116.002 115.700 -0.330 0.000 2.439 126 S HA 0.254 4.724 4.470 0.000 0.000 0.224 126 S C -0.127 173.864 174.600 -1.016 0.000 1.029 126 S CA 0.676 58.403 58.200 -0.788 0.000 0.946 126 S CB -0.261 62.262 63.200 -1.128 0.000 0.797 126 S HN 0.742 nan 8.310 nan 0.000 0.504 127 W N 1.478 122.743 121.300 -0.059 0.000 2.165 127 W HA 0.438 5.098 4.660 0.001 0.000 0.288 127 W C -2.539 173.982 176.519 0.004 0.000 0.900 127 W CA -1.823 55.500 57.345 -0.038 0.000 1.914 127 W CB -0.088 29.326 29.460 -0.076 0.000 2.091 127 W HN 0.062 nan 8.180 nan 0.000 0.399 128 P HA -0.170 nan 4.420 nan 0.000 0.218 128 P C 0.852 178.162 177.300 0.016 0.000 1.148 128 P CA 1.610 64.734 63.100 0.040 0.000 0.822 128 P CB 0.356 32.054 31.700 -0.004 0.000 0.784 129 N N -1.430 117.274 118.700 0.006 0.000 2.251 129 N HA 0.053 4.793 4.740 0.000 0.000 0.217 129 N C -0.050 175.144 175.510 -0.527 0.000 1.124 129 N CA 0.235 53.152 53.050 -0.220 0.000 0.843 129 N CB 0.158 38.481 38.487 -0.273 0.000 1.024 129 N HN 0.367 nan 8.380 nan 0.000 0.501 130 H N -0.183 118.842 119.070 -0.074 0.000 2.895 130 H HA 0.288 4.844 4.556 0.000 0.000 0.373 130 H C -0.391 174.878 175.328 -0.097 0.000 1.174 130 H CA -0.666 55.283 56.048 -0.164 0.000 1.144 130 H CB 1.605 31.196 29.762 -0.284 0.000 1.793 130 H HN -0.090 nan 8.280 nan 0.000 0.551 131 N N 0.828 119.524 118.700 -0.006 0.000 2.530 131 N HA 0.061 4.801 4.740 0.000 0.000 0.277 131 N C 0.786 176.269 175.510 -0.046 0.000 1.168 131 N CA 0.230 53.261 53.050 -0.032 0.000 0.979 131 N CB 1.305 39.748 38.487 -0.072 0.000 1.141 131 N HN 0.708 nan 8.380 nan 0.000 0.459 132 T N -2.591 111.941 114.554 -0.036 0.000 3.231 132 T HA 0.111 4.461 4.350 0.000 0.000 0.292 132 T C 0.324 174.997 174.700 -0.045 0.000 1.001 132 T CA -0.496 61.577 62.100 -0.044 0.000 0.920 132 T CB -0.624 68.264 68.868 0.033 0.000 1.140 132 T HN 0.486 nan 8.240 nan 0.000 0.525 133 N N 0.741 119.389 118.700 -0.086 0.000 2.251 133 N HA 0.291 5.031 4.740 0.000 0.000 0.217 133 N C 0.914 176.312 175.510 -0.186 0.000 1.124 133 N CA -0.468 52.526 53.050 -0.092 0.000 0.843 133 N CB 0.065 38.508 38.487 -0.073 0.000 1.024 133 N HN 0.397 nan 8.380 nan 0.000 0.501 134 G N 0.512 109.124 108.800 -0.314 0.000 2.340 134 G HA2 0.394 4.354 3.960 0.000 0.000 0.245 134 G HA3 0.394 4.354 3.960 0.000 0.000 0.245 134 G C 0.043 174.679 174.900 -0.440 0.000 1.294 134 G CA 0.057 44.798 45.100 -0.598 0.000 0.896 134 G HN 0.307 nan 8.290 nan 0.000 0.522 135 V N -0.383 119.310 119.914 -0.369 0.000 3.167 135 V HA 0.977 5.097 4.120 0.000 0.000 0.310 135 V C -0.223 175.859 176.094 -0.021 0.000 1.207 135 V CA -0.636 61.614 62.300 -0.084 0.000 1.059 135 V CB 1.723 33.544 31.823 -0.003 0.000 1.079 135 V HN 0.945 nan 8.190 nan 0.000 0.446 136 T N -0.643 114.021 114.554 0.183 0.000 2.894 136 T HA 0.688 5.039 4.350 0.000 0.000 0.309 136 T C 0.660 175.470 174.700 0.183 0.000 1.208 136 T CA 0.296 62.539 62.100 0.239 0.000 1.016 136 T CB 1.787 70.971 68.868 0.527 0.000 1.192 136 T HN 1.666 nan 8.240 nan 0.000 0.491 137 A N 1.989 124.893 122.820 0.140 0.000 2.119 137 A HA 0.396 4.716 4.320 0.000 0.000 0.217 137 A C 2.297 179.936 177.584 0.092 0.000 1.153 137 A CA 1.576 53.668 52.037 0.092 0.000 0.692 137 A CB -0.809 18.229 19.000 0.063 0.000 0.799 137 A HN 1.118 nan 8.150 nan 0.000 0.458 138 A N -1.623 121.276 122.820 0.132 0.000 2.066 138 A HA 0.018 4.339 4.320 0.000 0.000 0.218 138 A C 1.175 178.805 177.584 0.076 0.000 1.157 138 A CA 1.274 53.365 52.037 0.090 0.000 0.670 138 A CB -0.560 18.486 19.000 0.076 0.000 0.804 138 A HN 0.559 nan 8.150 nan 0.000 0.453 139 c N 1.453 120.110 118.600 0.095 0.000 2.987 139 c HA 0.467 5.037 4.570 0.000 0.000 0.262 139 c C 0.877 174.998 174.090 0.051 0.000 1.531 139 c CA -0.744 55.586 56.329 0.000 0.000 1.571 139 c CB -1.618 40.804 42.510 -0.147 0.000 2.381 139 c HN 0.556 nan 8.230 nan 0.000 0.519 140 S N -0.102 115.639 115.700 0.068 0.000 2.601 140 S HA 0.499 4.969 4.470 0.000 0.000 0.271 140 S C -0.709 173.972 174.600 0.134 0.000 1.305 140 S CA -0.073 58.179 58.200 0.087 0.000 1.022 140 S CB 1.103 64.338 63.200 0.058 0.000 0.940 140 S HN 0.742 nan 8.310 nan 0.000 0.525 141 H N 0.495 119.572 119.070 0.013 0.000 2.877 141 H HA 0.221 4.777 4.556 0.000 0.000 0.347 141 H C -0.744 174.590 175.328 0.010 0.000 1.042 141 H CA -0.171 55.882 56.048 0.009 0.000 1.276 141 H CB 0.922 30.690 29.762 0.010 0.000 1.681 141 H HN 1.028 nan 8.280 nan 0.000 0.521 142 E N 2.923 122.890 120.200 -0.389 0.000 2.389 142 E HA -0.213 4.137 4.350 0.000 0.000 0.243 142 E C 0.775 177.317 176.600 -0.097 0.000 1.154 142 E CA 0.708 56.958 56.400 -0.249 0.000 0.723 142 E CB -1.429 28.146 29.700 -0.208 0.000 1.261 142 E HN 1.133 nan 8.360 nan 0.000 0.390 143 G N 0.190 108.951 108.800 -0.066 0.000 2.180 143 G HA2 -0.376 3.584 3.960 0.000 0.000 0.263 143 G HA3 -0.376 3.584 3.960 0.000 0.000 0.263 143 G C 0.107 175.004 174.900 -0.005 0.000 0.989 143 G CA 1.294 46.378 45.100 -0.028 0.000 0.692 143 G HN 0.307 nan 8.290 nan 0.000 0.526 144 K N 0.214 120.620 120.400 0.010 0.000 2.371 144 K HA 0.552 4.872 4.320 0.000 0.000 0.251 144 K C 0.007 176.638 176.600 0.053 0.000 0.934 144 K CA -0.668 55.636 56.287 0.028 0.000 0.798 144 K CB 1.775 34.293 32.500 0.030 0.000 1.204 144 K HN 0.074 nan 8.250 nan 0.000 0.427 145 S N 1.245 116.973 115.700 0.046 0.000 2.546 145 S HA 0.050 4.520 4.470 0.000 0.000 0.290 145 S C -0.001 174.651 174.600 0.085 0.000 1.290 145 S CA 0.059 58.298 58.200 0.064 0.000 1.069 145 S CB 0.541 63.766 63.200 0.042 0.000 0.846 145 S HN 0.578 nan 8.310 nan 0.000 0.495 146 S N 1.212 116.985 115.700 0.122 0.000 2.998 146 S HA 0.901 5.371 4.470 0.000 0.000 0.323 146 S C -1.730 173.018 174.600 0.246 0.000 1.141 146 S CA -0.583 57.705 58.200 0.147 0.000 0.873 146 S CB 0.838 64.115 63.200 0.128 0.000 1.315 146 S HN 0.535 nan 8.310 nan 0.000 0.637 147 F N -0.021 119.915 119.950 -0.024 0.000 2.773 147 F HA 0.535 5.062 4.527 0.000 0.000 0.314 147 F C -1.738 174.007 175.800 -0.092 0.000 1.160 147 F CA -1.160 56.795 58.000 -0.075 0.000 0.920 147 F CB 0.387 39.436 39.000 0.082 0.000 1.323 147 F HN 0.653 nan 8.300 nan 0.000 0.457 148 Y N 3.474 123.348 120.300 -0.710 0.000 2.903 148 Y HA 0.085 4.636 4.550 0.000 0.000 0.338 148 Y C 1.597 177.385 175.900 -0.185 0.000 1.265 148 Y CA 0.175 57.988 58.100 -0.478 0.000 1.532 148 Y CB 0.253 38.308 38.460 -0.675 0.000 1.293 148 Y HN 0.318 nan 8.280 nan 0.000 0.609 149 R N 1.301 121.817 120.500 0.028 0.000 2.193 149 R HA -0.036 4.304 4.340 0.000 0.000 0.213 149 R C 0.462 176.774 176.300 0.020 0.000 1.055 149 R CA 0.671 56.769 56.100 -0.003 0.000 0.995 149 R CB -0.255 29.988 30.300 -0.095 0.000 0.893 149 R HN 0.646 nan 8.270 nan 0.000 0.459 150 N N 0.186 118.903 118.700 0.029 0.000 2.236 150 N HA 0.152 4.892 4.740 0.000 0.000 0.196 150 N C 0.148 175.719 175.510 0.101 0.000 1.114 150 N CA 0.206 53.293 53.050 0.061 0.000 0.859 150 N CB 0.927 39.391 38.487 -0.039 0.000 0.982 150 N HN 0.111 nan 8.380 nan 0.000 0.493 151 L N 0.380 121.679 121.223 0.125 0.000 2.333 151 L HA 0.546 4.886 4.340 0.000 0.000 0.263 151 L C -0.638 176.449 176.870 0.362 0.000 1.014 151 L CA -0.700 54.246 54.840 0.177 0.000 0.820 151 L CB 2.628 44.748 42.059 0.102 0.000 1.352 151 L HN -0.220 nan 8.230 nan 0.000 0.421 152 L N 1.094 122.494 121.223 0.295 0.000 2.381 152 L HA 0.380 4.721 4.340 0.000 0.000 0.274 152 L C -1.385 175.559 176.870 0.124 0.000 0.988 152 L CA -0.399 54.577 54.840 0.226 0.000 0.824 152 L CB 2.353 44.428 42.059 0.026 0.000 1.263 152 L HN 0.613 nan 8.230 nan 0.000 0.410 153 W N 6.743 127.902 121.300 -0.235 0.000 2.416 153 W HA 0.359 5.019 4.660 0.000 0.000 0.318 153 W C -1.087 175.247 176.519 -0.308 0.000 1.150 153 W CA -0.894 56.194 57.345 -0.429 0.000 1.392 153 W CB 0.404 29.319 29.460 -0.908 0.000 1.311 153 W HN 0.299 nan 8.180 nan 0.000 0.436 154 L N 6.926 128.231 121.223 0.136 0.000 2.350 154 L HA 0.480 4.821 4.340 0.000 0.000 0.275 154 L C 0.979 178.027 176.870 0.298 0.000 1.099 154 L CA -0.106 54.726 54.840 -0.014 0.000 0.808 154 L CB 1.171 43.020 42.059 -0.350 0.000 1.149 154 L HN 0.402 nan 8.230 nan 0.000 0.442 155 T N -2.182 112.464 114.554 0.152 0.000 2.778 155 T HA 0.269 4.620 4.350 0.000 0.000 0.293 155 T C -0.525 174.287 174.700 0.188 0.000 1.144 155 T CA -0.940 61.311 62.100 0.252 0.000 1.010 155 T CB 1.732 70.538 68.868 -0.102 0.000 1.325 155 T HN 0.531 nan 8.240 nan 0.000 0.515 156 E N 0.951 121.291 120.200 0.234 0.000 2.442 156 E HA 0.040 4.390 4.350 0.000 0.000 0.262 156 E C -0.826 175.768 176.600 -0.010 0.000 1.004 156 E CA 0.187 56.674 56.400 0.146 0.000 0.928 156 E CB 0.530 30.298 29.700 0.114 0.000 0.937 156 E HN 0.698 nan 8.360 nan 0.000 0.446 157 K N 3.857 124.219 120.400 -0.063 0.000 2.535 157 K HA 0.128 4.448 4.320 0.000 0.000 0.253 157 K C -0.962 175.595 176.600 -0.072 0.000 0.953 157 K CA -0.270 55.965 56.287 -0.087 0.000 0.863 157 K CB 0.393 32.812 32.500 -0.135 0.000 1.111 157 K HN 0.617 nan 8.250 nan 0.000 0.431 158 E N 2.452 122.621 120.200 -0.052 0.000 2.340 158 E HA -0.216 4.135 4.350 0.000 0.000 0.240 158 E C 0.369 176.952 176.600 -0.029 0.000 1.154 158 E CA 0.578 56.953 56.400 -0.041 0.000 0.717 158 E CB -1.465 28.208 29.700 -0.045 0.000 1.250 158 E HN 1.172 nan 8.360 nan 0.000 0.386 159 G N -0.261 108.527 108.800 -0.020 0.000 2.166 159 G HA2 -0.379 3.581 3.960 0.000 0.000 0.260 159 G HA3 -0.379 3.581 3.960 0.000 0.000 0.260 159 G C 0.067 174.976 174.900 0.016 0.000 0.986 159 G CA 0.753 45.851 45.100 -0.003 0.000 0.683 159 G HN 0.758 nan 8.290 nan 0.000 0.527 160 S N -1.248 114.460 115.700 0.012 0.000 2.548 160 S HA 0.653 5.123 4.470 0.000 0.000 0.276 160 S C -1.110 173.523 174.600 0.054 0.000 1.129 160 S CA -0.613 57.606 58.200 0.033 0.000 0.931 160 S CB 1.522 64.715 63.200 -0.011 0.000 1.068 160 S HN 0.913 nan 8.310 nan 0.000 0.480 161 Y N 5.026 125.331 120.300 0.009 0.000 2.749 161 Y HA 0.454 5.004 4.550 0.000 0.000 0.343 161 Y C -2.593 173.358 175.900 0.084 0.000 1.015 161 Y CA -2.072 56.072 58.100 0.073 0.000 1.270 161 Y CB 1.063 39.625 38.460 0.171 0.000 1.097 161 Y HN 0.505 nan 8.280 nan 0.000 0.571 162 P HA 0.024 nan 4.420 nan 0.000 0.270 162 P C -1.055 176.427 177.300 0.305 0.000 1.223 162 P CA -0.355 62.820 63.100 0.125 0.000 0.785 162 P CB 0.716 32.389 31.700 -0.045 0.000 0.923 163 K N 2.198 122.720 120.400 0.203 0.000 2.383 163 K HA 0.187 4.507 4.320 0.000 0.000 0.286 163 K C -0.321 176.381 176.600 0.169 0.000 1.051 163 K CA -0.356 56.032 56.287 0.168 0.000 0.974 163 K CB -0.403 32.160 32.500 0.105 0.000 0.968 163 K HN 0.301 nan 8.250 nan 0.000 0.475 164 L N 1.831 123.146 121.223 0.153 0.000 2.344 164 L HA 0.630 4.970 4.340 0.000 0.000 0.272 164 L C -0.836 176.085 176.870 0.085 0.000 1.035 164 L CA -0.352 54.566 54.840 0.129 0.000 0.807 164 L CB 1.417 43.501 42.059 0.041 0.000 1.237 164 L HN 0.588 nan 8.230 nan 0.000 0.442 165 K N 1.858 122.303 120.400 0.076 0.000 2.656 165 K HA 0.466 4.786 4.320 0.000 0.000 0.253 165 K C -1.753 174.855 176.600 0.014 0.000 1.002 165 K CA -0.431 55.893 56.287 0.061 0.000 0.880 165 K CB 0.992 33.527 32.500 0.057 0.000 1.232 165 K HN 0.861 nan 8.250 nan 0.000 0.456 166 N N 1.217 119.919 118.700 0.004 0.000 2.240 166 N HA 0.486 5.226 4.740 0.000 0.000 0.302 166 N C -1.527 174.082 175.510 0.165 0.000 1.106 166 N CA -0.460 52.525 53.050 -0.107 0.000 0.778 166 N CB 2.431 40.515 38.487 -0.672 0.000 1.431 166 N HN 0.522 nan 8.380 nan 0.000 0.479 167 S N 0.655 116.527 115.700 0.287 0.000 2.599 167 S HA 0.542 5.012 4.470 0.000 0.000 0.287 167 S C -1.715 173.166 174.600 0.469 0.000 1.105 167 S CA -0.513 57.911 58.200 0.374 0.000 0.899 167 S CB 1.923 65.227 63.200 0.174 0.000 1.100 167 S HN 0.525 nan 8.310 nan 0.000 0.482 168 Y N 1.070 121.488 120.300 0.197 0.000 2.401 168 Y HA 0.583 5.133 4.550 0.000 0.000 0.330 168 Y C -1.698 174.220 175.900 0.029 0.000 1.071 168 Y CA -0.766 57.343 58.100 0.015 0.000 1.049 168 Y CB 0.828 39.145 38.460 -0.239 0.000 1.239 168 Y HN 0.413 nan 8.280 nan 0.000 0.437 169 V N 6.044 125.477 119.914 -0.803 0.000 2.370 169 V HA 0.229 4.349 4.120 0.000 0.000 0.279 169 V C -0.034 175.459 176.094 -1.002 0.000 1.029 169 V CA -0.962 60.957 62.300 -0.636 0.000 0.870 169 V CB 1.179 32.814 31.823 -0.314 0.000 0.984 169 V HN 0.776 nan 8.190 nan 0.000 0.451 170 N N 5.196 123.529 118.700 -0.611 0.000 2.400 170 N HA 0.080 4.820 4.740 0.000 0.000 0.267 170 N C 0.576 175.979 175.510 -0.179 0.000 1.208 170 N CA 0.112 52.980 53.050 -0.303 0.000 0.951 170 N CB 0.542 39.021 38.487 -0.013 0.000 1.227 170 N HN 0.469 nan 8.380 nan 0.000 0.488 171 K N 2.611 122.914 120.400 -0.162 0.000 2.399 171 K HA 0.152 4.472 4.320 0.000 0.000 0.204 171 K C 0.720 177.273 176.600 -0.078 0.000 1.023 171 K CA -0.149 56.075 56.287 -0.105 0.000 1.127 171 K CB 0.577 33.013 32.500 -0.106 0.000 0.856 171 K HN 0.402 nan 8.250 nan 0.000 0.514 172 K N -0.035 120.323 120.400 -0.070 0.000 2.365 172 K HA 0.002 4.322 4.320 0.000 0.000 0.199 172 K C 1.028 177.604 176.600 -0.040 0.000 1.045 172 K CA 0.788 57.022 56.287 -0.088 0.000 0.962 172 K CB -0.004 32.423 32.500 -0.120 0.000 0.759 172 K HN 0.382 nan 8.250 nan 0.000 0.469 173 G N 1.767 110.556 108.800 -0.018 0.000 2.153 173 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 173 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 173 G C -0.124 174.785 174.900 0.017 0.000 0.994 173 G CA 0.792 45.890 45.100 -0.003 0.000 0.698 173 G HN 0.358 nan 8.290 nan 0.000 0.521 174 K N -0.553 119.867 120.400 0.033 0.000 2.533 174 K HA 0.434 4.754 4.320 0.000 0.000 0.272 174 K C -0.316 176.340 176.600 0.094 0.000 0.985 174 K CA -1.011 55.312 56.287 0.060 0.000 0.876 174 K CB 1.746 34.285 32.500 0.065 0.000 1.452 174 K HN 0.206 nan 8.250 nan 0.000 0.439 175 E N 0.834 121.100 120.200 0.110 0.000 2.415 175 E HA 0.137 4.487 4.350 0.000 0.000 0.262 175 E C -0.847 175.869 176.600 0.194 0.000 1.038 175 E CA -0.118 56.369 56.400 0.145 0.000 0.921 175 E CB 0.876 30.662 29.700 0.143 0.000 0.950 175 E HN 0.060 nan 8.360 nan 0.000 0.438 176 V N 4.063 124.117 119.914 0.234 0.000 2.407 176 V HA 0.123 4.243 4.120 0.000 0.000 0.291 176 V C -0.654 175.609 176.094 0.282 0.000 1.018 176 V CA -0.812 61.666 62.300 0.296 0.000 0.842 176 V CB 1.370 33.428 31.823 0.391 0.000 0.996 176 V HN 0.460 nan 8.190 nan 0.000 0.426 177 L N 7.807 129.198 121.223 0.281 0.000 2.361 177 L HA 0.521 4.861 4.340 0.000 0.000 0.278 177 L C -0.362 176.682 176.870 0.290 0.000 1.113 177 L CA 0.665 55.680 54.840 0.292 0.000 0.849 177 L CB 1.008 43.194 42.059 0.213 0.000 1.155 177 L HN 0.425 nan 8.230 nan 0.000 0.452 178 V N 6.726 126.846 119.914 0.343 0.000 2.495 178 V HA 0.511 4.631 4.120 0.000 0.000 0.298 178 V C -0.071 176.325 176.094 0.503 0.000 1.031 178 V CA -0.532 61.979 62.300 0.352 0.000 0.871 178 V CB 1.555 33.618 31.823 0.400 0.000 0.988 178 V HN 0.655 nan 8.190 nan 0.000 0.432 179 L N 4.581 126.044 121.223 0.399 0.000 2.333 179 L HA 0.881 5.221 4.340 0.000 0.000 0.269 179 L C -0.597 176.531 176.870 0.430 0.000 1.010 179 L CA -0.124 54.906 54.840 0.317 0.000 0.818 179 L CB 1.895 44.031 42.059 0.128 0.000 1.306 179 L HN 0.885 nan 8.230 nan 0.000 0.430 180 W N 0.211 121.566 121.300 0.091 0.000 2.989 180 W HA 0.832 5.492 4.660 0.000 0.000 0.344 180 W C -0.943 175.554 176.519 -0.036 0.000 1.233 180 W CA -1.025 56.338 57.345 0.029 0.000 1.187 180 W CB 0.824 30.371 29.460 0.145 0.000 1.443 180 W HN 0.649 nan 8.180 nan 0.000 0.573 181 G N 0.950 109.780 108.800 0.051 0.000 2.658 181 G HA2 0.777 4.737 3.960 0.000 0.000 0.292 181 G HA3 0.777 4.737 3.960 0.000 0.000 0.292 181 G C -2.112 172.687 174.900 -0.168 0.000 1.320 181 G CA -1.111 43.847 45.100 -0.236 0.000 0.933 181 G HN 0.530 nan 8.290 nan 0.000 0.476 182 I N 0.982 121.385 120.570 -0.277 0.000 2.478 182 I HA 0.261 4.432 4.170 0.000 0.000 0.287 182 I C -0.489 175.398 176.117 -0.384 0.000 1.042 182 I CA -0.625 60.489 61.300 -0.310 0.000 1.067 182 I CB 1.499 39.339 38.000 -0.267 0.000 1.233 182 I HN 0.622 nan 8.210 nan 0.000 0.431 183 H N 6.473 125.225 119.070 -0.530 0.000 2.525 183 H HA 0.342 4.898 4.556 0.000 0.000 0.339 183 H C -0.926 174.141 175.328 -0.435 0.000 1.109 183 H CA -0.293 55.498 56.048 -0.428 0.000 1.352 183 H CB 0.944 30.514 29.762 -0.321 0.000 1.461 183 H HN 0.493 nan 8.280 nan 0.000 0.533 184 H N 5.699 124.507 119.070 -0.435 0.000 2.791 184 H HA 0.209 4.765 4.556 0.000 0.000 0.272 184 H C -2.464 172.637 175.328 -0.379 0.000 1.188 184 H CA -1.747 54.122 56.048 -0.298 0.000 1.436 184 H CB 1.322 31.032 29.762 -0.087 0.000 1.467 184 H HN 0.541 nan 8.280 nan 0.000 0.500 185 P HA -0.035 nan 4.420 nan 0.000 0.269 185 P C -1.615 175.709 177.300 0.040 0.000 1.217 185 P CA -0.912 62.134 63.100 -0.089 0.000 0.783 185 P CB 0.923 32.637 31.700 0.023 0.000 0.898 186 P HA -0.037 nan 4.420 nan 0.000 0.235 186 P C -0.434 176.902 177.300 0.061 0.000 1.177 186 P CA 1.199 64.347 63.100 0.080 0.000 0.785 186 P CB 0.347 32.104 31.700 0.096 0.000 0.885 187 N N -2.359 116.377 118.700 0.059 0.000 2.710 187 N HA 0.028 4.768 4.740 0.000 0.000 0.257 187 N C 0.258 175.795 175.510 0.045 0.000 1.327 187 N CA -0.453 52.625 53.050 0.047 0.000 0.861 187 N CB 0.872 39.383 38.487 0.041 0.000 1.532 187 N HN -0.377 nan 8.380 nan 0.000 0.499 188 S N 0.271 115.994 115.700 0.038 0.000 2.407 188 S HA -0.239 4.232 4.470 0.000 0.000 0.235 188 S C 1.555 176.173 174.600 0.031 0.000 1.036 188 S CA 1.738 59.959 58.200 0.036 0.000 1.013 188 S CB -0.345 62.873 63.200 0.030 0.000 0.820 188 S HN 0.628 nan 8.310 nan 0.000 0.476 189 K N 0.605 121.020 120.400 0.026 0.000 2.026 189 K HA -0.138 4.182 4.320 0.000 0.000 0.208 189 K C 2.254 178.859 176.600 0.009 0.000 1.048 189 K CA 1.755 58.051 56.287 0.016 0.000 0.929 189 K CB -0.350 32.158 32.500 0.014 0.000 0.713 189 K HN 0.527 nan 8.250 nan 0.000 0.439 190 E N 0.212 120.425 120.200 0.022 0.000 2.110 190 E HA -0.274 4.077 4.350 0.000 0.000 0.193 190 E C 2.086 178.683 176.600 -0.005 0.000 0.988 190 E CA 1.251 57.661 56.400 0.017 0.000 0.804 190 E CB 0.038 29.781 29.700 0.072 0.000 0.745 190 E HN 0.271 nan 8.360 nan 0.000 0.458 191 Q N 0.330 120.154 119.800 0.040 0.000 2.096 191 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 191 Q C 2.066 178.085 176.000 0.032 0.000 0.982 191 Q CA 1.824 57.680 55.803 0.089 0.000 0.850 191 Q CB -0.024 28.779 28.738 0.108 0.000 0.901 191 Q HN 0.262 nan 8.270 nan 0.000 0.422 192 Q N 0.363 120.169 119.800 0.010 0.000 1.990 192 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 192 Q C 1.763 177.739 176.000 -0.039 0.000 0.980 192 Q CA 1.861 57.665 55.803 0.001 0.000 0.832 192 Q CB -0.717 28.025 28.738 0.006 0.000 0.897 192 Q HN 0.888 nan 8.270 nan 0.000 0.427 193 N N -0.206 118.454 118.700 -0.067 0.000 2.520 193 N HA -0.068 4.672 4.740 0.000 0.000 0.185 193 N C 1.702 177.111 175.510 -0.168 0.000 1.068 193 N CA 0.317 53.312 53.050 -0.091 0.000 0.911 193 N CB -0.013 38.426 38.487 -0.080 0.000 0.961 193 N HN 0.148 nan 8.380 nan 0.000 0.446 194 L N -1.243 119.803 121.223 -0.294 0.000 2.316 194 L HA 0.110 4.451 4.340 0.000 0.000 0.207 194 L C 0.799 177.322 176.870 -0.577 0.000 1.070 194 L CA 0.543 55.030 54.840 -0.588 0.000 0.820 194 L CB 0.124 41.589 42.059 -0.991 0.000 0.992 194 L HN 0.172 nan 8.230 nan 0.000 0.466 195 Y N -2.392 117.934 120.300 0.044 0.000 2.563 195 Y HA 0.162 4.712 4.550 0.000 0.000 0.250 195 Y C 1.185 177.072 175.900 -0.021 0.000 1.126 195 Y CA -0.578 57.499 58.100 -0.038 0.000 1.231 195 Y CB 0.678 38.959 38.460 -0.298 0.000 1.288 195 Y HN -0.046 nan 8.280 nan 0.000 0.537 196 Q N -0.747 119.114 119.800 0.102 0.000 2.049 196 Q HA -0.283 4.058 4.340 0.000 0.000 0.174 196 Q C -0.572 175.467 176.000 0.065 0.000 2.917 196 Q CA 1.914 57.765 55.803 0.080 0.000 0.245 196 Q CB -1.677 27.128 28.738 0.110 0.000 0.250 196 Q HN 0.525 nan 8.270 nan 0.000 0.396 197 N N 2.201 120.935 118.700 0.057 0.000 2.431 197 N HA 0.123 4.863 4.740 0.000 0.000 0.265 197 N C 1.015 176.545 175.510 0.033 0.000 1.184 197 N CA 0.691 53.761 53.050 0.032 0.000 0.943 197 N CB 0.635 39.121 38.487 -0.002 0.000 1.080 197 N HN 0.337 nan 8.380 nan 0.000 0.477 198 E N 2.587 122.809 120.200 0.038 0.000 2.077 198 E HA -0.187 4.163 4.350 0.000 0.000 0.193 198 E C -0.376 176.246 176.600 0.037 0.000 0.989 198 E CA 0.917 57.341 56.400 0.039 0.000 0.800 198 E CB 0.204 29.925 29.700 0.034 0.000 0.746 198 E HN 0.469 nan 8.360 nan 0.000 0.452 199 N N 0.754 119.476 118.700 0.036 0.000 2.816 199 N HA 0.274 5.014 4.740 0.000 0.000 0.236 199 N C -1.096 174.448 175.510 0.057 0.000 1.076 199 N CA 0.002 53.079 53.050 0.045 0.000 0.902 199 N CB 1.541 40.056 38.487 0.047 0.000 1.149 199 N HN 0.131 nan 8.380 nan 0.000 0.506 200 A N 1.609 124.440 122.820 0.019 0.000 2.247 200 A HA 0.812 5.132 4.320 0.000 0.000 0.313 200 A C -0.853 176.778 177.584 0.079 0.000 1.109 200 A CA -0.360 51.662 52.037 -0.025 0.000 0.890 200 A CB 0.750 19.623 19.000 -0.212 0.000 1.239 200 A HN 0.567 nan 8.150 nan 0.000 0.506 201 Y N -3.289 116.959 120.300 -0.085 0.000 2.624 201 Y HA 0.643 5.193 4.550 0.000 0.000 0.334 201 Y C -1.543 174.341 175.900 -0.026 0.000 1.155 201 Y CA -1.342 56.734 58.100 -0.040 0.000 1.046 201 Y CB 0.707 39.156 38.460 -0.019 0.000 1.316 201 Y HN 0.496 nan 8.280 nan 0.000 0.457 202 V N 2.195 122.201 119.914 0.153 0.000 2.735 202 V HA 0.739 4.859 4.120 0.000 0.000 0.310 202 V C -0.774 175.528 176.094 0.347 0.000 1.061 202 V CA -0.548 61.819 62.300 0.111 0.000 0.913 202 V CB 1.720 33.593 31.823 0.083 0.000 1.005 202 V HN 0.878 nan 8.190 nan 0.000 0.428 203 S N 3.005 118.833 115.700 0.213 0.000 2.557 203 S HA 0.842 5.312 4.470 0.000 0.000 0.291 203 S C -1.319 173.267 174.600 -0.024 0.000 1.116 203 S CA -0.419 57.871 58.200 0.151 0.000 0.992 203 S CB 1.656 64.961 63.200 0.176 0.000 1.028 203 S HN 0.533 nan 8.310 nan 0.000 0.484 204 V N 5.145 125.018 119.914 -0.068 0.000 2.569 204 V HA 0.706 4.826 4.120 0.000 0.000 0.301 204 V C -0.473 175.556 176.094 -0.107 0.000 1.044 204 V CA -0.613 61.458 62.300 -0.381 0.000 0.874 204 V CB 1.432 32.800 31.823 -0.758 0.000 1.002 204 V HN 0.903 nan 8.190 nan 0.000 0.424 205 V N 1.844 121.667 119.914 -0.151 0.000 3.007 205 V HA 1.047 5.168 4.120 0.000 0.000 0.311 205 V C -0.283 175.811 176.094 0.000 0.000 1.120 205 V CA 0.014 62.313 62.300 -0.002 0.000 0.980 205 V CB 1.989 33.794 31.823 -0.029 0.000 1.033 205 V HN 0.979 nan 8.190 nan 0.000 0.429 206 T N -0.734 113.865 114.554 0.076 0.000 2.590 206 T HA 0.444 4.794 4.350 0.000 0.000 0.282 206 T C 0.846 175.583 174.700 0.061 0.000 0.989 206 T CA 0.279 62.418 62.100 0.065 0.000 1.091 206 T CB 1.068 69.994 68.868 0.095 0.000 1.460 206 T HN 0.652 nan 8.240 nan 0.000 0.499 207 S N 0.877 116.611 115.700 0.058 0.000 2.406 207 S HA 0.012 4.482 4.470 0.000 0.000 0.228 207 S C 1.481 176.110 174.600 0.050 0.000 1.020 207 S CA 1.325 59.550 58.200 0.043 0.000 0.965 207 S CB -0.715 62.508 63.200 0.037 0.000 0.798 207 S HN 0.837 nan 8.310 nan 0.000 0.488 208 N N -1.448 117.302 118.700 0.083 0.000 2.159 208 N HA 0.121 4.862 4.740 0.000 0.000 0.217 208 N C -0.386 175.196 175.510 0.119 0.000 1.223 208 N CA -0.328 52.771 53.050 0.082 0.000 0.896 208 N CB 0.304 38.842 38.487 0.085 0.000 1.064 208 N HN 0.294 nan 8.380 nan 0.000 0.518 209 Y N 1.520 121.821 120.300 0.000 0.000 2.409 209 Y HA 0.509 5.059 4.550 0.000 0.000 0.343 209 Y C -1.424 174.455 175.900 -0.035 0.000 0.973 209 Y CA -1.070 57.028 58.100 -0.004 0.000 1.064 209 Y CB 1.717 40.193 38.460 0.027 0.000 1.207 209 Y HN 0.019 nan 8.280 nan 0.000 0.452 210 N N 4.846 123.222 118.700 -0.540 0.000 2.699 210 N HA 0.290 5.030 4.740 0.000 0.000 0.271 210 N C -2.050 173.158 175.510 -0.504 0.000 1.216 210 N CA -0.550 52.286 53.050 -0.356 0.000 0.844 210 N CB 0.927 39.293 38.487 -0.202 0.000 1.462 210 N HN 0.854 nan 8.380 nan 0.000 0.555 211 R N 1.880 122.112 120.500 -0.447 0.000 2.698 211 R HA 0.564 4.904 4.340 0.000 0.000 0.275 211 R C -1.364 174.600 176.300 -0.561 0.000 1.001 211 R CA -0.758 55.020 56.100 -0.538 0.000 0.896 211 R CB 1.681 31.612 30.300 -0.615 0.000 1.218 211 R HN 0.498 nan 8.270 nan 0.000 0.462 212 R N 3.425 123.510 120.500 -0.692 0.000 2.670 212 R HA 0.463 4.803 4.340 0.000 0.000 0.289 212 R C -1.599 174.274 176.300 -0.712 0.000 0.965 212 R CA -0.444 55.367 56.100 -0.482 0.000 0.899 212 R CB 1.023 31.185 30.300 -0.231 0.000 1.173 212 R HN 0.412 nan 8.270 nan 0.000 0.456 213 F N 0.816 120.775 119.950 0.014 0.000 2.529 213 F HA 0.385 4.912 4.527 0.000 0.000 0.320 213 F C -0.052 175.777 175.800 0.048 0.000 1.118 213 F CA -0.720 57.285 58.000 0.009 0.000 0.915 213 F CB 2.543 41.519 39.000 -0.041 0.000 1.161 213 F HN 0.248 nan 8.300 nan 0.000 0.445 214 T N 3.620 118.307 114.554 0.223 0.000 2.797 214 T HA 0.474 4.824 4.350 0.000 0.000 0.279 214 T C -2.688 172.129 174.700 0.195 0.000 0.991 214 T CA -1.590 60.607 62.100 0.162 0.000 0.979 214 T CB 1.654 70.584 68.868 0.103 0.000 0.943 214 T HN 0.153 nan 8.240 nan 0.000 0.444 215 P HA 0.259 nan 4.420 nan 0.000 0.271 215 P C -0.658 176.777 177.300 0.226 0.000 1.216 215 P CA -0.353 62.828 63.100 0.136 0.000 0.771 215 P CB 0.489 32.176 31.700 -0.023 0.000 0.864 216 E N 2.740 123.159 120.200 0.365 0.000 2.149 216 E HA 0.311 4.661 4.350 0.000 0.000 0.255 216 E C -0.639 176.030 176.600 0.115 0.000 0.888 216 E CA -0.651 55.833 56.400 0.140 0.000 0.742 216 E CB 0.696 30.409 29.700 0.022 0.000 1.164 216 E HN 0.281 nan 8.360 nan 0.000 0.422 217 I N 3.007 123.627 120.570 0.084 0.000 2.325 217 I HA 0.438 4.608 4.170 0.000 0.000 0.291 217 I C 0.023 176.168 176.117 0.046 0.000 1.019 217 I CA 0.052 61.391 61.300 0.065 0.000 1.302 217 I CB 1.209 39.244 38.000 0.057 0.000 1.401 217 I HN 0.552 nan 8.210 nan 0.000 0.485 218 A N 4.573 127.419 122.820 0.043 0.000 2.594 218 A HA 0.615 4.935 4.320 0.000 0.000 0.296 218 A C -0.937 176.669 177.584 0.038 0.000 1.056 218 A CA -0.771 51.286 52.037 0.034 0.000 0.693 218 A CB 0.873 19.887 19.000 0.023 0.000 1.278 218 A HN 0.461 nan 8.150 nan 0.000 0.408 219 E N 1.080 121.300 120.200 0.034 0.000 2.344 219 E HA 0.470 4.820 4.350 0.000 0.000 0.270 219 E C -0.065 176.553 176.600 0.031 0.000 1.021 219 E CA 0.596 57.017 56.400 0.036 0.000 0.887 219 E CB 0.234 29.952 29.700 0.030 0.000 0.997 219 E HN 0.477 nan 8.360 nan 0.000 0.429 220 R N 4.121 124.643 120.500 0.036 0.000 2.837 220 R HA 0.483 4.823 4.340 0.000 0.000 0.271 220 R C -2.353 173.963 176.300 0.026 0.000 0.993 220 R CA -2.262 53.855 56.100 0.029 0.000 0.931 220 R CB 0.949 31.269 30.300 0.033 0.000 1.206 220 R HN 0.410 nan 8.270 nan 0.000 0.474 221 P HA -0.023 nan 4.420 nan 0.000 0.266 221 P C -0.890 176.417 177.300 0.012 0.000 1.195 221 P CA 0.073 63.182 63.100 0.015 0.000 0.768 221 P CB 0.490 32.197 31.700 0.012 0.000 0.838 222 K N 1.486 121.891 120.400 0.008 0.000 2.322 222 K HA 0.337 4.657 4.320 0.000 0.000 0.283 222 K C -0.667 175.927 176.600 -0.010 0.000 1.042 222 K CA -0.331 55.956 56.287 -0.000 0.000 0.958 222 K CB 0.514 33.016 32.500 0.003 0.000 0.984 222 K HN 0.175 nan 8.250 nan 0.000 0.473 223 V N 4.651 124.548 119.914 -0.029 0.000 2.483 223 V HA 0.280 4.401 4.120 0.000 0.000 0.297 223 V C 0.210 176.268 176.094 -0.061 0.000 1.027 223 V CA -0.845 61.435 62.300 -0.034 0.000 0.855 223 V CB 1.351 33.158 31.823 -0.028 0.000 0.995 223 V HN 0.860 nan 8.190 nan 0.000 0.424 224 R N 2.805 123.281 120.500 -0.039 0.000 3.525 224 R HA -0.223 4.117 4.340 0.000 0.000 0.276 224 R C 0.499 176.773 176.300 -0.044 0.000 1.116 224 R CA 0.863 56.939 56.100 -0.040 0.000 0.745 224 R CB -1.292 28.976 30.300 -0.054 0.000 1.185 224 R HN 1.050 nan 8.270 nan 0.000 0.454 225 D N -0.818 119.565 120.400 -0.029 0.000 3.059 225 D HA -0.157 4.483 4.640 0.000 0.000 0.220 225 D C -0.688 175.600 176.300 -0.019 0.000 1.169 225 D CA 1.741 55.732 54.000 -0.014 0.000 0.902 225 D CB -0.045 40.755 40.800 0.000 0.000 1.116 225 D HN 0.356 nan 8.370 nan 0.000 0.417 226 Q N -0.722 119.039 119.800 -0.066 0.000 2.322 226 Q HA 0.711 5.051 4.340 0.000 0.000 0.265 226 Q C 0.678 176.661 176.000 -0.028 0.000 0.985 226 Q CA 0.234 55.988 55.803 -0.081 0.000 0.849 226 Q CB 1.677 30.203 28.738 -0.353 0.000 1.274 226 Q HN 0.163 nan 8.270 nan 0.000 0.449 227 A N 2.177 125.025 122.820 0.046 0.000 2.195 227 A HA 0.315 4.635 4.320 0.000 0.000 0.210 227 A C 0.974 178.623 177.584 0.108 0.000 1.165 227 A CA 0.726 52.800 52.037 0.062 0.000 0.806 227 A CB 0.152 19.191 19.000 0.065 0.000 0.847 227 A HN 0.639 nan 8.150 nan 0.000 0.482 228 G N -0.529 108.386 108.800 0.193 0.000 2.547 228 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 228 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 228 G C -0.265 174.849 174.900 0.357 0.000 1.211 228 G CA -0.557 44.732 45.100 0.315 0.000 0.950 228 G HN 0.200 nan 8.290 nan 0.000 0.504 229 R N -0.821 119.935 120.500 0.427 0.000 2.771 229 R HA 0.496 4.836 4.340 0.000 0.000 0.274 229 R C -1.248 175.325 176.300 0.455 0.000 0.987 229 R CA -0.811 55.536 56.100 0.412 0.000 0.908 229 R CB 2.183 32.595 30.300 0.188 0.000 1.213 229 R HN 0.559 nan 8.270 nan 0.000 0.468 230 M N 2.059 121.863 119.600 0.340 0.000 2.204 230 M HA 0.378 4.858 4.480 0.000 0.000 0.293 230 M C -1.346 174.728 176.300 -0.377 0.000 0.994 230 M CA -0.613 54.651 55.300 -0.059 0.000 0.925 230 M CB 1.652 34.120 32.600 -0.219 0.000 1.577 230 M HN 0.332 nan 8.290 nan 0.000 0.439 231 N N 3.309 121.814 118.700 -0.325 0.000 2.456 231 N HA 0.419 5.159 4.740 0.000 0.000 0.288 231 N C -1.837 173.191 175.510 -0.804 0.000 1.059 231 N CA -0.036 52.775 53.050 -0.398 0.000 0.946 231 N CB 1.029 39.494 38.487 -0.036 0.000 1.150 231 N HN 0.433 nan 8.380 nan 0.000 0.479 232 Y N 1.377 121.267 120.300 -0.683 0.000 2.377 232 Y HA 0.455 5.005 4.550 0.000 0.000 0.339 232 Y C -0.390 174.793 175.900 -1.196 0.000 1.011 232 Y CA -0.683 56.876 58.100 -0.901 0.000 1.093 232 Y CB 0.883 38.633 38.460 -1.184 0.000 1.201 232 Y HN 0.393 nan 8.280 nan 0.000 0.455 233 Y N 1.503 121.294 120.300 -0.848 0.000 2.633 233 Y HA 0.596 5.146 4.550 0.000 0.000 0.339 233 Y C -0.511 174.798 175.900 -0.984 0.000 1.045 233 Y CA -1.804 55.738 58.100 -0.930 0.000 1.098 233 Y CB 1.994 39.718 38.460 -1.226 0.000 1.296 233 Y HN 0.701 nan 8.280 nan 0.000 0.494 234 W N -0.791 120.153 121.300 -0.592 0.000 3.005 234 W HA 0.719 5.379 4.660 0.000 0.000 0.343 234 W C -1.951 174.553 176.519 -0.025 0.000 1.243 234 W CA -0.973 56.218 57.345 -0.256 0.000 1.186 234 W CB 1.482 30.940 29.460 -0.004 0.000 1.453 234 W HN 0.644 nan 8.180 nan 0.000 0.575 235 T N 0.762 115.496 114.554 0.299 0.000 2.786 235 T HA 0.551 4.901 4.350 0.000 0.000 0.316 235 T C -1.896 173.010 174.700 0.343 0.000 1.503 235 T CA -0.659 61.475 62.100 0.057 0.000 1.019 235 T CB 1.387 70.044 68.868 -0.350 0.000 1.415 235 T HN 0.459 nan 8.240 nan 0.000 0.496 236 L N 3.205 124.596 121.223 0.280 0.000 2.287 236 L HA 0.590 4.930 4.340 0.000 0.000 0.287 236 L C -0.648 176.343 176.870 0.202 0.000 1.022 236 L CA -1.026 53.986 54.840 0.285 0.000 0.814 236 L CB 1.450 43.684 42.059 0.292 0.000 1.217 236 L HN 0.445 nan 8.230 nan 0.000 0.420 237 L N 5.121 126.468 121.223 0.206 0.000 2.261 237 L HA 0.300 4.640 4.340 0.000 0.000 0.289 237 L C 0.187 177.148 176.870 0.153 0.000 1.059 237 L CA 0.004 54.949 54.840 0.174 0.000 0.816 237 L CB 0.359 42.548 42.059 0.217 0.000 1.191 237 L HN 0.425 nan 8.230 nan 0.000 0.431 238 K N 5.609 126.080 120.400 0.117 0.000 2.336 238 K HA 0.180 4.500 4.320 0.000 0.000 0.262 238 K C -2.257 174.386 176.600 0.071 0.000 0.992 238 K CA -1.383 54.960 56.287 0.093 0.000 0.927 238 K CB -0.106 32.439 32.500 0.075 0.000 0.956 238 K HN 0.453 nan 8.250 nan 0.000 0.495 239 P HA -0.075 nan 4.420 nan 0.000 0.264 239 P C 0.509 177.813 177.300 0.007 0.000 1.193 239 P CA 1.013 64.132 63.100 0.032 0.000 0.763 239 P CB 0.525 32.242 31.700 0.029 0.000 0.810 240 G N 1.956 110.742 108.800 -0.022 0.000 2.234 240 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 240 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 240 G C 0.380 175.253 174.900 -0.045 0.000 0.987 240 G CA 0.242 45.317 45.100 -0.042 0.000 0.625 240 G HN 0.594 nan 8.290 nan 0.000 0.532 241 D N 0.518 120.905 120.400 -0.021 0.000 2.377 241 D HA 0.622 5.262 4.640 0.000 0.000 0.245 241 D C 0.380 176.656 176.300 -0.040 0.000 1.196 241 D CA 0.581 54.575 54.000 -0.011 0.000 0.962 241 D CB 0.803 41.620 40.800 0.028 0.000 1.127 241 D HN 0.072 nan 8.370 nan 0.000 0.471 242 T N 1.322 115.865 114.554 -0.019 0.000 2.841 242 T HA 0.485 4.836 4.350 0.000 0.000 0.283 242 T C -0.346 174.376 174.700 0.038 0.000 1.000 242 T CA -0.542 61.546 62.100 -0.020 0.000 0.977 242 T CB 0.875 69.731 68.868 -0.020 0.000 0.979 242 T HN 0.320 nan 8.240 nan 0.000 0.446 243 I N 3.339 123.966 120.570 0.095 0.000 2.441 243 I HA 0.623 4.793 4.170 0.000 0.000 0.295 243 I C -1.366 174.835 176.117 0.140 0.000 0.994 243 I CA -1.200 60.155 61.300 0.091 0.000 1.144 243 I CB 0.793 38.883 38.000 0.151 0.000 1.314 243 I HN 0.605 nan 8.210 nan 0.000 0.445 244 I N 7.334 127.902 120.570 -0.003 0.000 2.466 244 I HA 0.342 4.512 4.170 0.000 0.000 0.289 244 I C -1.256 174.799 176.117 -0.103 0.000 1.026 244 I CA -0.449 60.886 61.300 0.058 0.000 1.078 244 I CB 1.611 39.631 38.000 0.034 0.000 1.249 244 I HN 0.378 nan 8.210 nan 0.000 0.429 245 F N 4.358 124.316 119.950 0.014 0.000 2.436 245 F HA 0.492 5.019 4.527 0.000 0.000 0.340 245 F C 0.300 176.076 175.800 -0.040 0.000 1.113 245 F CA -0.500 57.462 58.000 -0.063 0.000 1.022 245 F CB 1.548 40.489 39.000 -0.098 0.000 1.128 245 F HN 0.408 nan 8.300 nan 0.000 0.466 246 E N 2.431 122.691 120.200 0.100 0.000 2.292 246 E HA 0.833 5.183 4.350 0.000 0.000 0.272 246 E C -1.793 174.776 176.600 -0.052 0.000 0.881 246 E CA -0.795 55.637 56.400 0.053 0.000 0.754 246 E CB 2.070 31.817 29.700 0.078 0.000 1.201 246 E HN 0.786 nan 8.360 nan 0.000 0.425 247 A N 3.121 125.861 122.820 -0.134 0.000 2.597 247 A HA 0.382 4.702 4.320 0.000 0.000 0.292 247 A C -1.365 176.091 177.584 -0.214 0.000 1.057 247 A CA -0.646 51.202 52.037 -0.314 0.000 0.674 247 A CB 1.201 20.082 19.000 -0.199 0.000 1.278 247 A HN 0.723 nan 8.150 nan 0.000 0.416 248 N N 0.182 118.657 118.700 -0.375 0.000 2.365 248 N HA 0.494 5.234 4.740 0.000 0.000 0.257 248 N C 0.039 175.165 175.510 -0.640 0.000 1.287 248 N CA 0.496 53.437 53.050 -0.182 0.000 0.882 248 N CB 1.062 39.455 38.487 -0.156 0.000 1.250 248 N HN 2.032 nan 8.380 nan 0.000 0.507 249 G N 0.034 108.309 108.800 -0.875 0.000 2.350 249 G HA2 0.104 4.064 3.960 0.000 0.000 0.304 249 G HA3 0.104 4.064 3.960 0.000 0.000 0.304 249 G C -0.566 173.740 174.900 -0.990 0.000 1.421 249 G CA -0.509 43.799 45.100 -1.319 0.000 0.934 249 G HN 0.058 nan 8.290 nan 0.000 0.632 250 N N -2.168 115.565 118.700 -1.611 0.000 2.765 250 N HA -0.211 4.529 4.740 0.000 0.000 0.248 250 N C 0.398 175.592 175.510 -0.526 0.000 1.063 250 N CA 1.335 53.749 53.050 -1.061 0.000 0.862 250 N CB -0.597 37.474 38.487 -0.693 0.000 1.145 250 N HN 0.923 nan 8.380 nan 0.000 0.581 251 L N 2.031 123.013 121.223 -0.402 0.000 2.290 251 L HA 0.360 4.700 4.340 0.000 0.000 0.284 251 L C -0.020 176.703 176.870 -0.244 0.000 1.078 251 L CA -0.140 54.544 54.840 -0.261 0.000 0.815 251 L CB 0.608 42.528 42.059 -0.231 0.000 1.162 251 L HN -0.017 nan 8.230 nan 0.000 0.435 252 I N 6.364 126.809 120.570 -0.209 0.000 2.361 252 I HA 0.339 4.509 4.170 0.000 0.000 0.282 252 I C 0.699 176.759 176.117 -0.095 0.000 1.075 252 I CA -0.383 60.809 61.300 -0.180 0.000 1.205 252 I CB 0.129 38.017 38.000 -0.186 0.000 1.406 252 I HN 0.767 nan 8.210 nan 0.000 0.481 253 A N 9.139 131.816 122.820 -0.238 0.000 2.425 253 A HA 0.516 4.836 4.320 0.000 0.000 0.242 253 A C -2.323 175.207 177.584 -0.090 0.000 1.077 253 A CA -0.724 51.124 52.037 -0.315 0.000 0.781 253 A CB -0.369 18.202 19.000 -0.714 0.000 1.020 253 A HN 0.393 nan 8.150 nan 0.000 0.494 254 P HA 0.311 nan 4.420 nan 0.000 0.280 254 P C 0.296 177.670 177.300 0.123 0.000 1.244 254 P CA -0.229 62.899 63.100 0.047 0.000 0.784 254 P CB 1.146 32.863 31.700 0.029 0.000 0.913 255 M N 2.560 122.189 119.600 0.049 0.000 2.999 255 M HA 0.227 4.707 4.480 0.000 0.000 0.246 255 M C -0.564 175.529 176.300 -0.345 0.000 1.478 255 M CA 0.826 56.126 55.300 -0.001 0.000 1.243 255 M CB 0.557 33.240 32.600 0.138 0.000 1.213 255 M HN 0.127 nan 8.290 nan 0.000 0.564 256 Y N 0.501 120.616 120.300 -0.309 0.000 2.446 256 Y HA 0.726 5.276 4.550 0.000 0.000 0.338 256 Y C -0.119 175.296 175.900 -0.807 0.000 1.055 256 Y CA -0.787 56.961 58.100 -0.585 0.000 1.101 256 Y CB 1.660 39.797 38.460 -0.537 0.000 1.221 256 Y HN 0.223 nan 8.280 nan 0.000 0.460 257 A N 2.016 124.180 122.820 -1.094 0.000 2.483 257 A HA 0.918 5.238 4.320 0.000 0.000 0.286 257 A C -2.013 174.856 177.584 -1.192 0.000 1.207 257 A CA -0.690 50.730 52.037 -1.030 0.000 0.764 257 A CB 1.049 19.499 19.000 -0.916 0.000 1.341 257 A HN 0.528 nan 8.150 nan 0.000 0.428 258 F N -0.421 119.358 119.950 -0.286 0.000 2.539 258 F HA 0.630 5.157 4.527 0.000 0.000 0.318 258 F C 0.501 176.396 175.800 0.158 0.000 1.135 258 F CA -0.543 57.354 58.000 -0.172 0.000 0.915 258 F CB 2.180 40.834 39.000 -0.576 0.000 1.176 258 F HN 0.647 nan 8.300 nan 0.000 0.440 259 A N 5.114 128.209 122.820 0.458 0.000 2.279 259 A HA 0.709 5.030 4.320 0.000 0.000 0.306 259 A C -0.508 177.259 177.584 0.305 0.000 1.300 259 A CA -0.503 51.728 52.037 0.324 0.000 0.925 259 A CB -0.093 19.001 19.000 0.157 0.000 1.152 259 A HN 0.798 nan 8.150 nan 0.000 0.544 260 L N 2.358 123.740 121.223 0.264 0.000 2.350 260 L HA 0.595 4.935 4.340 0.000 0.000 0.275 260 L C 0.103 177.051 176.870 0.129 0.000 1.099 260 L CA -0.642 54.340 54.840 0.237 0.000 0.808 260 L CB 0.719 42.897 42.059 0.198 0.000 1.149 260 L HN 0.621 nan 8.230 nan 0.000 0.442 261 R N 2.175 122.718 120.500 0.072 0.000 2.534 261 R HA 0.491 4.831 4.340 0.000 0.000 0.301 261 R C -0.826 175.430 176.300 -0.074 0.000 0.961 261 R CA -0.766 55.329 56.100 -0.008 0.000 0.871 261 R CB 1.392 31.671 30.300 -0.034 0.000 1.170 261 R HN 0.377 nan 8.270 nan 0.000 0.446 262 R N 0.847 121.287 120.500 -0.100 0.000 2.500 262 R HA 0.737 5.077 4.340 0.000 0.000 0.277 262 R C 0.229 176.353 176.300 -0.293 0.000 1.026 262 R CA -0.647 55.342 56.100 -0.186 0.000 1.058 262 R CB 1.672 31.854 30.300 -0.197 0.000 1.078 262 R HN 0.825 nan 8.270 nan 0.000 0.509 263 G N 0.720 109.288 108.800 -0.386 0.000 2.866 263 G HA2 0.691 4.651 3.960 0.000 0.000 0.289 263 G HA3 0.691 4.651 3.960 0.000 0.000 0.289 263 G C -1.548 173.003 174.900 -0.582 0.000 1.396 263 G CA -0.538 44.310 45.100 -0.419 0.000 0.848 263 G HN 0.278 nan 8.290 nan 0.000 0.515 264 F N -1.125 118.818 119.950 -0.011 0.000 2.561 264 F HA 0.632 5.159 4.527 -0.000 0.000 0.321 264 F C 1.057 176.861 175.800 0.007 0.000 1.065 264 F CA 0.188 58.189 58.000 0.002 0.000 0.934 264 F CB 2.468 41.470 39.000 0.002 0.000 1.215 264 F HN 1.103 nan 8.300 nan 0.000 0.471 265 G N 0.679 109.602 108.800 0.205 0.000 2.176 265 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 265 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 265 G C 0.180 175.137 174.900 0.094 0.000 0.979 265 G CA 0.264 45.438 45.100 0.122 0.000 0.641 265 G HN 0.848 nan 8.290 nan 0.000 0.530 266 S N -0.585 115.174 115.700 0.098 0.000 2.713 266 S HA 0.904 5.375 4.470 0.000 0.000 0.277 266 S C 0.520 175.184 174.600 0.106 0.000 1.168 266 S CA 0.978 59.256 58.200 0.130 0.000 0.994 266 S CB 1.624 64.912 63.200 0.146 0.000 1.054 266 S HN 2.058 nan 8.310 nan 0.000 0.555 267 G N 0.117 108.996 108.800 0.131 0.000 2.328 267 G HA2 0.395 4.355 3.960 0.000 0.000 0.295 267 G HA3 0.395 4.355 3.960 0.000 0.000 0.295 267 G C -1.964 172.976 174.900 0.067 0.000 1.413 267 G CA -0.844 44.298 45.100 0.071 0.000 0.817 267 G HN 0.739 nan 8.290 nan 0.000 0.546 268 I N 1.245 121.820 120.570 0.010 0.000 2.354 268 I HA 0.575 4.745 4.170 0.000 0.000 0.292 268 I C 0.301 176.398 176.117 -0.033 0.000 0.989 268 I CA -0.844 60.444 61.300 -0.021 0.000 1.188 268 I CB 1.579 39.542 38.000 -0.063 0.000 1.342 268 I HN 0.635 nan 8.210 nan 0.000 0.457 269 I N 1.543 122.096 120.570 -0.028 0.000 2.892 269 I HA 0.643 4.813 4.170 0.000 0.000 0.306 269 I C -0.769 175.311 176.117 -0.062 0.000 1.078 269 I CA -0.463 60.801 61.300 -0.060 0.000 1.032 269 I CB 2.515 40.457 38.000 -0.097 0.000 1.229 269 I HN 0.291 nan 8.210 nan 0.000 0.435 270 T N 2.960 117.468 114.554 -0.076 0.000 2.772 270 T HA 0.477 4.827 4.350 0.000 0.000 0.288 270 T C -0.422 174.229 174.700 -0.082 0.000 0.994 270 T CA -0.412 61.647 62.100 -0.067 0.000 0.951 270 T CB 0.969 69.807 68.868 -0.050 0.000 0.933 270 T HN 0.684 nan 8.240 nan 0.000 0.447 271 S N 1.973 117.632 115.700 -0.069 0.000 2.569 271 S HA 0.491 4.961 4.470 0.000 0.000 0.280 271 S C 0.375 174.947 174.600 -0.047 0.000 1.111 271 S CA -0.710 57.448 58.200 -0.070 0.000 0.887 271 S CB 1.562 64.723 63.200 -0.065 0.000 1.095 271 S HN 0.613 nan 8.310 nan 0.000 0.476 272 N N 1.665 120.342 118.700 -0.037 0.000 2.220 272 N HA 0.368 5.108 4.740 0.000 0.000 0.195 272 N C 0.192 175.698 175.510 -0.007 0.000 1.123 272 N CA 0.318 53.355 53.050 -0.020 0.000 0.874 272 N CB 0.473 38.952 38.487 -0.012 0.000 0.995 272 N HN 0.705 nan 8.380 nan 0.000 0.498 273 A N -0.427 122.390 122.820 -0.006 0.000 2.313 273 A HA 0.586 4.906 4.320 0.000 0.000 0.261 273 A C 0.144 177.749 177.584 0.034 0.000 1.090 273 A CA -0.284 51.767 52.037 0.024 0.000 0.807 273 A CB 0.339 19.354 19.000 0.024 0.000 1.055 273 A HN 0.257 nan 8.150 nan 0.000 0.492 274 S N 0.145 115.890 115.700 0.075 0.000 2.578 274 S HA 0.487 4.957 4.470 0.000 0.000 0.283 274 S C -0.006 174.642 174.600 0.080 0.000 1.195 274 S CA -0.464 57.762 58.200 0.044 0.000 1.050 274 S CB 1.105 64.314 63.200 0.016 0.000 1.012 274 S HN 0.722 nan 8.310 nan 0.000 0.511 275 M N 3.633 123.213 119.600 -0.033 0.000 2.233 275 M HA 0.261 4.741 4.480 0.000 0.000 0.350 275 M C -0.681 175.537 176.300 -0.138 0.000 1.176 275 M CA 0.827 56.112 55.300 -0.026 0.000 1.150 275 M CB 0.044 32.599 32.600 -0.074 0.000 1.530 275 M HN 0.644 nan 8.290 nan 0.000 0.459 276 H N 2.015 121.088 119.070 0.004 0.000 2.946 276 H HA 0.291 4.847 4.556 0.000 0.000 0.365 276 H C -0.857 174.476 175.328 0.007 0.000 1.197 276 H CA -0.781 55.270 56.048 0.006 0.000 1.131 276 H CB 1.509 31.279 29.762 0.012 0.000 1.849 276 H HN 0.556 nan 8.280 nan 0.000 0.555 277 E N 2.113 122.392 120.200 0.132 0.000 2.148 277 E HA 0.152 4.503 4.350 0.000 0.000 0.308 277 E C -0.303 176.345 176.600 0.079 0.000 1.278 277 E CA -0.048 56.398 56.400 0.076 0.000 1.368 277 E CB -0.799 28.931 29.700 0.050 0.000 1.229 277 E HN 0.380 nan 8.360 nan 0.000 0.494 278 c N 0.180 118.831 118.600 0.085 0.000 2.779 278 c HA 0.721 5.291 4.570 0.000 0.000 0.314 278 c C -0.029 174.096 174.090 0.059 0.000 1.231 278 c CA -1.340 55.027 56.329 0.063 0.000 1.652 278 c CB 1.193 43.739 42.510 0.059 0.000 2.198 278 c HN 0.398 nan 8.230 nan 0.000 0.483 279 N N -0.050 118.678 118.700 0.046 0.000 2.258 279 N HA 0.761 5.501 4.740 0.000 0.000 0.299 279 N C -0.942 174.593 175.510 0.042 0.000 1.047 279 N CA 0.289 53.367 53.050 0.047 0.000 0.814 279 N CB 2.269 40.778 38.487 0.036 0.000 1.413 279 N HN 1.057 nan 8.380 nan 0.000 0.478 280 T N 0.724 115.306 114.554 0.047 0.000 2.841 280 T HA 0.426 4.777 4.350 0.000 0.000 0.296 280 T C -0.109 174.608 174.700 0.028 0.000 1.166 280 T CA -0.435 61.685 62.100 0.033 0.000 1.007 280 T CB 0.995 69.881 68.868 0.029 0.000 1.253 280 T HN 0.501 nan 8.240 nan 0.000 0.511 281 K N 0.037 120.446 120.400 0.015 0.000 2.355 281 K HA 0.308 4.628 4.320 0.000 0.000 0.198 281 K C -0.088 176.508 176.600 -0.007 0.000 1.039 281 K CA -0.048 56.244 56.287 0.009 0.000 1.075 281 K CB 0.642 33.146 32.500 0.006 0.000 0.870 281 K HN 0.455 nan 8.250 nan 0.000 0.540 282 c N 1.575 120.166 118.600 -0.016 0.000 2.516 282 c HA 0.433 5.003 4.570 0.000 0.000 0.338 282 c C -1.615 172.434 174.090 -0.068 0.000 1.132 282 c CA -0.503 55.802 56.329 -0.040 0.000 1.310 282 c CB 0.959 43.458 42.510 -0.019 0.000 1.898 282 c HN 0.310 nan 8.230 nan 0.000 0.452 283 Q N 3.246 122.959 119.800 -0.144 0.000 2.337 283 Q HA 0.752 5.093 4.340 0.000 0.000 0.270 283 Q C -0.122 175.730 176.000 -0.246 0.000 1.043 283 Q CA 0.035 55.713 55.803 -0.208 0.000 0.794 283 Q CB 2.022 30.538 28.738 -0.371 0.000 1.281 283 Q HN 0.934 nan 8.270 nan 0.000 0.446 284 T N 0.124 114.545 114.554 -0.223 0.000 2.926 284 T HA 0.610 4.960 4.350 0.000 0.000 0.289 284 T C -2.099 172.398 174.700 -0.339 0.000 1.054 284 T CA -2.141 59.790 62.100 -0.281 0.000 1.015 284 T CB 1.448 70.174 68.868 -0.237 0.000 1.167 284 T HN 0.409 nan 8.240 nan 0.000 0.526 285 P HA 0.153 nan 4.420 nan 0.000 0.228 285 P C 1.173 178.294 177.300 -0.299 0.000 1.151 285 P CA 0.634 63.495 63.100 -0.397 0.000 0.770 285 P CB 0.004 31.375 31.700 -0.548 0.000 0.786 286 L N -3.149 117.861 121.223 -0.355 0.000 2.408 286 L HA 0.348 4.689 4.340 0.000 0.000 0.215 286 L C 1.198 177.876 176.870 -0.320 0.000 1.081 286 L CA 0.326 54.966 54.840 -0.332 0.000 0.840 286 L CB -0.258 41.516 42.059 -0.475 0.000 1.002 286 L HN 0.039 nan 8.230 nan 0.000 0.468 287 G N -0.815 107.806 108.800 -0.297 0.000 2.316 287 G HA2 0.470 4.430 3.960 0.000 0.000 0.296 287 G HA3 0.470 4.430 3.960 0.000 0.000 0.296 287 G C -1.836 173.039 174.900 -0.041 0.000 1.399 287 G CA -0.208 44.862 45.100 -0.051 0.000 0.833 287 G HN 0.031 nan 8.290 nan 0.000 0.565 288 A N -0.598 122.247 122.820 0.042 0.000 2.302 288 A HA 0.834 5.154 4.320 0.000 0.000 0.285 288 A C -0.079 177.544 177.584 0.064 0.000 1.105 288 A CA -0.369 51.683 52.037 0.025 0.000 0.816 288 A CB 0.433 19.451 19.000 0.031 0.000 1.067 288 A HN 0.815 nan 8.150 nan 0.000 0.489 289 I N 1.300 121.894 120.570 0.039 0.000 2.433 289 I HA 0.275 4.445 4.170 0.000 0.000 0.292 289 I C -0.528 175.608 176.117 0.032 0.000 1.001 289 I CA -0.557 60.775 61.300 0.053 0.000 1.119 289 I CB 2.121 40.151 38.000 0.051 0.000 1.289 289 I HN 0.729 nan 8.210 nan 0.000 0.438 290 N N 4.436 123.155 118.700 0.031 0.000 2.623 290 N HA 0.474 5.214 4.740 0.000 0.000 0.256 290 N C -1.394 174.127 175.510 0.019 0.000 1.045 290 N CA -0.095 52.967 53.050 0.020 0.000 0.863 290 N CB 1.254 39.751 38.487 0.016 0.000 1.182 290 N HN 0.619 nan 8.380 nan 0.000 0.523 291 S N 1.481 117.191 115.700 0.016 0.000 2.588 291 S HA 0.507 4.977 4.470 0.000 0.000 0.269 291 S C -0.454 174.149 174.600 0.005 0.000 1.157 291 S CA -0.526 57.682 58.200 0.014 0.000 0.824 291 S CB 0.921 64.136 63.200 0.025 0.000 1.126 291 S HN 0.270 nan 8.310 nan 0.000 0.464 292 S N 1.226 116.927 115.700 0.002 0.000 2.559 292 S HA 0.386 4.856 4.470 0.000 0.000 0.226 292 S C 0.234 174.823 174.600 -0.017 0.000 1.000 292 S CA -0.396 57.798 58.200 -0.009 0.000 0.948 292 S CB -0.164 63.032 63.200 -0.007 0.000 0.870 292 S HN 0.578 nan 8.310 nan 0.000 0.497 293 L N 3.370 124.591 121.223 -0.003 0.000 2.483 293 L HA 0.133 4.473 4.340 0.000 0.000 0.276 293 L C -1.073 175.765 176.870 -0.053 0.000 1.213 293 L CA -1.047 53.792 54.840 -0.002 0.000 0.843 293 L CB 0.103 42.186 42.059 0.039 0.000 1.107 293 L HN 0.029 nan 8.230 nan 0.000 0.487 294 P HA -0.076 nan 4.420 nan 0.000 0.227 294 P C -0.429 176.573 177.300 -0.497 0.000 1.161 294 P CA 1.165 64.042 63.100 -0.372 0.000 0.788 294 P CB 0.276 31.643 31.700 -0.555 0.000 0.822 295 Y N 0.014 120.314 120.300 -0.000 0.000 2.570 295 Y HA 0.536 5.086 4.550 0.000 0.000 0.345 295 Y C 0.356 176.259 175.900 0.005 0.000 1.014 295 Y CA -1.020 57.075 58.100 -0.008 0.000 1.063 295 Y CB 1.683 40.123 38.460 -0.034 0.000 1.272 295 Y HN -0.185 nan 8.280 nan 0.000 0.477 296 Q N -0.066 119.845 119.800 0.185 0.000 2.353 296 Q HA 0.413 4.753 4.340 0.000 0.000 0.275 296 Q C -1.351 174.709 176.000 0.101 0.000 1.029 296 Q CA -0.983 54.905 55.803 0.142 0.000 0.848 296 Q CB 1.528 30.363 28.738 0.161 0.000 1.390 296 Q HN 0.575 nan 8.270 nan 0.000 0.401 297 N N 1.892 120.648 118.700 0.092 0.000 2.282 297 N HA 0.221 4.961 4.740 0.000 0.000 0.240 297 N C -0.134 175.549 175.510 0.289 0.000 1.182 297 N CA -0.183 52.895 53.050 0.047 0.000 0.874 297 N CB 0.102 38.566 38.487 -0.039 0.000 1.126 297 N HN 0.746 nan 8.380 nan 0.000 0.516 298 I N -0.706 120.056 120.570 0.320 0.000 2.235 298 I HA -0.020 4.151 4.170 0.000 0.000 0.241 298 I C 0.452 176.713 176.117 0.240 0.000 1.085 298 I CA 0.968 62.424 61.300 0.259 0.000 1.378 298 I CB -0.087 38.030 38.000 0.195 0.000 1.076 298 I HN 0.307 nan 8.210 nan 0.000 0.415 299 H N -0.321 118.769 119.070 0.034 0.000 3.094 299 H HA 0.152 4.708 4.556 0.000 0.000 0.346 299 H C -2.307 172.579 175.328 -0.737 0.000 1.238 299 H CA -1.038 54.791 56.048 -0.365 0.000 1.209 299 H CB 2.548 32.168 29.762 -0.237 0.000 1.911 299 H HN -0.250 nan 8.280 nan 0.000 0.540 300 P HA -0.037 nan 4.420 nan 0.000 0.222 300 P C 0.277 177.499 177.300 -0.130 0.000 1.153 300 P CA 0.309 62.971 63.100 -0.729 0.000 0.798 300 P CB 0.882 32.156 31.700 -0.710 0.000 0.796 301 V N 2.015 122.027 119.914 0.165 0.000 2.455 301 V HA 0.281 4.401 4.120 0.000 0.000 0.273 301 V C 0.684 176.748 176.094 -0.050 0.000 1.045 301 V CA 0.357 62.685 62.300 0.047 0.000 0.976 301 V CB 0.497 32.318 31.823 -0.003 0.000 0.993 301 V HN 0.280 nan 8.190 nan 0.000 0.475 302 T N 3.595 118.107 114.554 -0.070 0.000 2.956 302 T HA 0.684 5.034 4.350 0.000 0.000 0.312 302 T C -1.122 173.510 174.700 -0.114 0.000 1.151 302 T CA -0.725 61.318 62.100 -0.095 0.000 1.024 302 T CB 1.744 70.589 68.868 -0.039 0.000 1.140 302 T HN 0.220 nan 8.240 nan 0.000 0.473 303 I N 2.458 122.922 120.570 -0.177 0.000 2.433 303 I HA 0.743 4.913 4.170 0.000 0.000 0.292 303 I C 1.201 177.245 176.117 -0.121 0.000 1.001 303 I CA 0.483 61.676 61.300 -0.178 0.000 1.119 303 I CB 0.690 38.468 38.000 -0.369 0.000 1.289 303 I HN 1.337 nan 8.210 nan 0.000 0.438 304 G N 7.091 115.859 108.800 -0.054 0.000 2.516 304 G HA2 -0.135 3.825 3.960 0.000 0.000 0.220 304 G HA3 -0.135 3.825 3.960 0.000 0.000 0.220 304 G C -0.590 174.300 174.900 -0.016 0.000 1.165 304 G CA -0.644 44.441 45.100 -0.025 0.000 1.013 304 G HN 0.561 nan 8.290 nan 0.000 0.590 305 E N 0.326 120.518 120.200 -0.015 0.000 2.149 305 E HA 0.543 4.893 4.350 0.000 0.000 0.255 305 E C -0.531 176.061 176.600 -0.013 0.000 0.888 305 E CA -0.496 55.896 56.400 -0.013 0.000 0.742 305 E CB 1.138 30.831 29.700 -0.011 0.000 1.164 305 E HN 0.664 nan 8.360 nan 0.000 0.422 306 c N 2.645 121.239 118.600 -0.011 0.000 2.973 306 c HA 0.613 5.184 4.570 0.000 0.000 0.329 306 c C -2.154 171.935 174.090 -0.002 0.000 1.327 306 c CA -1.574 54.754 56.329 -0.002 0.000 1.632 306 c CB 0.972 43.485 42.510 0.005 0.000 2.098 306 c HN 0.583 nan 8.230 nan 0.000 0.469 307 P HA 0.346 nan 4.420 nan 0.000 0.276 307 P C -1.096 176.225 177.300 0.035 0.000 1.244 307 P CA -0.492 62.604 63.100 -0.007 0.000 0.801 307 P CB 0.454 32.166 31.700 0.021 0.000 1.006 308 K N 1.843 122.246 120.400 0.005 0.000 2.416 308 K HA 0.054 4.374 4.320 0.000 0.000 0.283 308 K C -0.650 176.057 176.600 0.179 0.000 1.037 308 K CA -0.208 56.129 56.287 0.083 0.000 0.995 308 K CB -0.243 32.289 32.500 0.053 0.000 0.938 308 K HN 0.328 nan 8.250 nan 0.000 0.475 309 Y N 4.077 124.420 120.300 0.072 0.000 2.497 309 Y HA 0.352 4.902 4.550 0.000 0.000 0.334 309 Y C -0.660 175.286 175.900 0.076 0.000 1.199 309 Y CA 0.136 58.276 58.100 0.066 0.000 1.425 309 Y CB 0.671 39.150 38.460 0.032 0.000 1.291 309 Y HN 0.365 nan 8.280 nan 0.000 0.562 310 V N 7.122 126.545 119.914 -0.818 0.000 3.147 310 V HA 0.353 4.473 4.120 0.000 0.000 0.306 310 V C 0.230 175.829 176.094 -0.824 0.000 1.209 310 V CA -0.991 60.952 62.300 -0.595 0.000 1.023 310 V CB 2.454 34.118 31.823 -0.266 0.000 1.059 310 V HN 0.844 nan 8.190 nan 0.000 0.435 311 R N 0.576 120.805 120.500 -0.452 0.000 2.297 311 R HA 0.172 4.512 4.340 0.000 0.000 0.197 311 R C 0.626 176.807 176.300 -0.199 0.000 0.943 311 R CA 0.035 55.960 56.100 -0.292 0.000 1.038 311 R CB 0.199 30.416 30.300 -0.138 0.000 0.957 311 R HN 0.649 nan 8.270 nan 0.000 0.484 312 S N 0.600 116.172 115.700 -0.214 0.000 2.558 312 S HA 0.040 4.511 4.470 0.000 0.000 0.287 312 S C 1.066 175.597 174.600 -0.115 0.000 1.321 312 S CA 0.021 58.125 58.200 -0.160 0.000 1.048 312 S CB 1.447 64.527 63.200 -0.199 0.000 0.844 312 S HN 0.372 nan 8.310 nan 0.000 0.512 313 A N 2.142 124.914 122.820 -0.080 0.000 2.115 313 A HA 0.283 4.604 4.320 0.000 0.000 0.211 313 A C 0.739 178.297 177.584 -0.044 0.000 1.169 313 A CA 0.472 52.480 52.037 -0.049 0.000 0.787 313 A CB 0.147 19.126 19.000 -0.035 0.000 0.858 313 A HN 0.674 nan 8.150 nan 0.000 0.474 314 K N -0.278 120.086 120.400 -0.060 0.000 2.550 314 K HA 0.609 4.929 4.320 0.000 0.000 0.252 314 K C -2.200 174.356 176.600 -0.074 0.000 0.943 314 K CA -0.498 55.759 56.287 -0.051 0.000 0.806 314 K CB 1.226 33.704 32.500 -0.037 0.000 1.289 314 K HN 0.125 nan 8.250 nan 0.000 0.435 315 L N 4.676 125.862 121.223 -0.062 0.000 2.514 315 L HA 0.415 4.755 4.340 0.000 0.000 0.257 315 L C -0.791 176.064 176.870 -0.025 0.000 1.101 315 L CA -0.505 54.288 54.840 -0.079 0.000 0.911 315 L CB 1.544 43.514 42.059 -0.149 0.000 1.162 315 L HN 0.516 nan 8.230 nan 0.000 0.477 316 R N 2.938 123.427 120.500 -0.019 0.000 2.437 316 R HA 0.619 4.959 4.340 0.000 0.000 0.310 316 R C -0.976 175.326 176.300 0.005 0.000 0.955 316 R CA -0.545 55.556 56.100 0.002 0.000 0.851 316 R CB 1.905 32.206 30.300 0.001 0.000 1.161 316 R HN 0.439 nan 8.270 nan 0.000 0.446 317 M N 5.553 125.164 119.600 0.018 0.000 2.180 317 M HA 0.222 4.702 4.480 0.000 0.000 0.350 317 M C -0.799 175.515 176.300 0.024 0.000 1.125 317 M CA -0.739 54.572 55.300 0.019 0.000 1.031 317 M CB 1.627 34.245 32.600 0.029 0.000 1.623 317 M HN 0.482 nan 8.290 nan 0.000 0.451 318 V N 5.697 125.623 119.914 0.020 0.000 2.614 318 V HA 0.275 4.395 4.120 0.000 0.000 0.291 318 V C 0.788 176.901 176.094 0.032 0.000 1.049 318 V CA 0.838 63.156 62.300 0.030 0.000 1.038 318 V CB 1.385 33.223 31.823 0.024 0.000 0.980 318 V HN 1.106 nan 8.190 nan 0.000 0.481 319 T N 2.684 117.268 114.554 0.049 0.000 3.058 319 T HA 0.376 4.726 4.350 0.000 0.000 0.247 319 T C 1.007 175.722 174.700 0.025 0.000 0.987 319 T CA 0.485 62.604 62.100 0.031 0.000 1.062 319 T CB -0.125 68.762 68.868 0.032 0.000 1.048 319 T HN 0.958 nan 8.240 nan 0.000 0.468 320 G N 2.085 110.938 108.800 0.089 0.000 2.582 320 G HA2 0.650 4.610 3.960 0.000 0.000 0.232 320 G HA3 0.650 4.610 3.960 0.000 0.000 0.232 320 G C -0.260 174.693 174.900 0.088 0.000 1.458 320 G CA -0.788 44.378 45.100 0.110 0.000 1.062 320 G HN 0.621 nan 8.290 nan 0.000 0.566 321 L N -2.722 118.573 121.223 0.120 0.000 2.267 321 L HA 0.702 5.042 4.340 0.000 0.000 0.264 321 L C 0.261 177.167 176.870 0.059 0.000 1.021 321 L CA -1.398 53.472 54.840 0.049 0.000 0.861 321 L CB 0.946 43.001 42.059 -0.005 0.000 1.443 321 L HN 0.246 nan 8.230 nan 0.000 0.475 322 R N 0.999 121.501 120.500 0.004 0.000 2.585 322 R HA 0.031 4.372 4.340 0.000 0.000 0.275 322 R C -0.495 175.849 176.300 0.074 0.000 1.018 322 R CA -0.026 56.086 56.100 0.020 0.000 1.072 322 R CB -0.052 30.241 30.300 -0.012 0.000 0.953 322 R HN 0.484 nan 8.270 nan 0.000 0.419 323 N N 3.336 122.078 118.700 0.069 0.000 2.439 323 N HA 0.201 4.941 4.740 0.000 0.000 0.249 323 N C -1.123 174.428 175.510 0.068 0.000 1.003 323 N CA -0.252 52.844 53.050 0.077 0.000 0.942 323 N CB 0.583 39.095 38.487 0.041 0.000 1.115 323 N HN 0.442 nan 8.380 nan 0.000 0.505 324 I N 5.134 125.764 120.570 0.101 0.000 2.698 324 I HA 0.266 4.436 4.170 0.000 0.000 0.276 324 I C -1.670 174.463 176.117 0.026 0.000 1.166 324 I CA -1.565 59.782 61.300 0.078 0.000 1.101 324 I CB 1.627 39.711 38.000 0.140 0.000 1.305 324 I HN 0.392 nan 8.210 nan 0.000 0.526 325 P HA -0.129 nan 4.420 nan 0.000 0.219 325 P C 1.068 178.341 177.300 -0.044 0.000 1.146 325 P CA 1.005 64.079 63.100 -0.044 0.000 0.808 325 P CB 0.279 31.956 31.700 -0.038 0.000 0.779 326 A N -1.363 121.443 122.820 -0.023 0.000 2.832 326 A HA -0.265 4.055 4.320 0.000 0.000 0.280 326 A C 0.706 178.275 177.584 -0.026 0.000 1.464 326 A CA 1.020 53.044 52.037 -0.023 0.000 0.804 326 A CB -2.304 16.673 19.000 -0.037 0.000 1.020 326 A HN 0.430 nan 8.150 nan 0.000 0.563 327 R N 0.000 120.486 120.500 -0.023 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 327 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535