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_C 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 0.000 176.298 176.300 -0.003 0.000 2.045 5 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 6 T N 1.467 116.019 114.554 -0.004 0.000 2.900 6 T HA 0.709 5.059 4.350 -0.000 0.000 0.295 6 T C -0.458 174.240 174.700 -0.004 0.000 1.044 6 T CA -0.571 61.527 62.100 -0.004 0.000 0.995 6 T CB 1.692 70.556 68.868 -0.006 0.000 1.072 6 T HN 0.354 nan 8.240 nan 0.000 0.473 7 I N 1.998 122.567 120.570 -0.003 0.000 2.439 7 I HA 0.533 4.703 4.170 -0.000 0.000 0.285 7 I C -1.006 175.110 176.117 -0.002 0.000 1.021 7 I CA -0.443 60.856 61.300 -0.002 0.000 1.091 7 I CB 0.335 38.335 38.000 0.001 0.000 1.242 7 I HN 0.690 nan 8.210 nan 0.000 0.439 8 C N 6.873 126.170 119.300 -0.005 0.000 2.397 8 C HA 0.620 5.080 4.460 -0.000 0.000 0.343 8 C C -0.174 174.814 174.990 -0.002 0.000 1.188 8 C CA -0.620 58.394 59.018 -0.007 0.000 1.992 8 C CB 1.163 28.892 27.740 -0.018 0.000 2.358 8 C HN 0.532 nan 8.230 nan 0.000 0.518 9 I N 2.353 122.927 120.570 0.006 0.000 2.339 9 I HA 0.693 4.863 4.170 -0.000 0.000 0.290 9 I C 0.705 176.835 176.117 0.023 0.000 0.994 9 I CA 0.760 62.073 61.300 0.022 0.000 1.191 9 I CB 1.045 39.066 38.000 0.036 0.000 1.343 9 I HN 0.908 nan 8.210 nan 0.000 0.458 10 G N 4.748 113.558 108.800 0.017 0.000 2.827 10 G HA2 0.681 4.641 3.960 -0.000 0.000 0.296 10 G HA3 0.681 4.641 3.960 -0.000 0.000 0.296 10 G C -1.798 173.136 174.900 0.057 0.000 1.362 10 G CA -0.528 44.550 45.100 -0.036 0.000 0.809 10 G HN 0.405 nan 8.290 nan 0.000 0.522 11 Y N -2.018 118.301 120.300 0.033 0.000 2.602 11 Y HA 0.763 5.313 4.550 -0.000 0.000 0.342 11 Y C 0.043 175.989 175.900 0.077 0.000 1.029 11 Y CA -1.532 56.604 58.100 0.061 0.000 1.080 11 Y CB 0.831 39.327 38.460 0.060 0.000 1.284 11 Y HN 0.809 nan 8.280 nan 0.000 0.485 12 H N 1.087 120.284 119.070 0.210 0.000 2.871 12 H HA 0.589 5.145 4.556 -0.000 0.000 0.355 12 H C -0.869 174.563 175.328 0.173 0.000 1.092 12 H CA 0.609 56.743 56.048 0.144 0.000 1.420 12 H CB 0.554 30.406 29.762 0.151 0.000 1.400 12 H HN 1.027 nan 8.280 nan 0.000 0.604 13 A N 3.936 126.429 122.820 -0.545 0.000 2.606 13 A HA 0.538 4.858 4.320 -0.000 0.000 0.293 13 A C -1.226 176.090 177.584 -0.446 0.000 1.082 13 A CA -0.391 51.495 52.037 -0.251 0.000 0.685 13 A CB 1.571 20.498 19.000 -0.120 0.000 1.284 13 A HN 1.034 nan 8.150 nan 0.000 0.408 14 N N -1.134 117.480 118.700 -0.144 0.000 3.364 14 N HA 0.256 4.996 4.740 -0.000 0.000 0.294 14 N C -0.440 175.045 175.510 -0.041 0.000 1.562 14 N CA -0.147 52.855 53.050 -0.080 0.000 0.862 14 N CB 0.088 38.607 38.487 0.054 0.000 1.691 14 N HN 0.471 nan 8.380 nan 0.000 0.572 15 N N -1.414 117.270 118.700 -0.027 0.000 2.398 15 N HA 0.102 4.842 4.740 -0.000 0.000 0.188 15 N C -0.268 175.227 175.510 -0.026 0.000 1.122 15 N CA -0.238 52.797 53.050 -0.023 0.000 0.866 15 N CB 0.134 38.611 38.487 -0.017 0.000 0.970 15 N HN 0.507 nan 8.380 nan 0.000 0.462 16 S N -0.636 115.040 115.700 -0.040 0.000 2.558 16 S HA -0.019 4.451 4.470 -0.000 0.000 0.291 16 S C 0.841 175.421 174.600 -0.034 0.000 1.306 16 S CA 0.253 58.422 58.200 -0.052 0.000 1.056 16 S CB 0.387 63.524 63.200 -0.105 0.000 0.836 16 S HN 0.413 nan 8.310 nan 0.000 0.504 17 T N 2.689 117.227 114.554 -0.027 0.000 3.132 17 T HA 0.209 4.559 4.350 -0.000 0.000 0.274 17 T C -0.471 174.219 174.700 -0.016 0.000 1.011 17 T CA -0.489 61.600 62.100 -0.018 0.000 0.899 17 T CB -0.330 68.530 68.868 -0.014 0.000 1.089 17 T HN 0.627 nan 8.240 nan 0.000 0.543 18 D N 3.202 123.590 120.400 -0.021 0.000 2.455 18 D HA 0.219 4.859 4.640 -0.000 0.000 0.241 18 D C 0.542 176.836 176.300 -0.009 0.000 1.138 18 D CA 0.722 54.714 54.000 -0.014 0.000 0.877 18 D CB 1.313 42.102 40.800 -0.017 0.000 1.187 18 D HN 0.477 nan 8.370 nan 0.000 0.451 19 T N -1.637 112.913 114.554 -0.007 0.000 2.908 19 T HA 0.730 5.080 4.350 -0.000 0.000 0.290 19 T C -0.034 174.662 174.700 -0.006 0.000 1.034 19 T CA -0.894 61.202 62.100 -0.006 0.000 1.010 19 T CB 1.550 70.413 68.868 -0.007 0.000 1.068 19 T HN 0.227 nan 8.240 nan 0.000 0.481 20 V N -1.658 118.252 119.914 -0.006 0.000 3.181 20 V HA 0.835 4.954 4.120 -0.000 0.000 0.308 20 V C -1.707 174.380 176.094 -0.012 0.000 1.214 20 V CA -1.113 61.181 62.300 -0.009 0.000 1.053 20 V CB 2.075 33.895 31.823 -0.004 0.000 1.069 20 V HN 0.868 nan 8.190 nan 0.000 0.441 21 D N 1.128 121.518 120.400 -0.017 0.000 2.269 21 D HA 0.819 5.459 4.640 -0.000 0.000 0.244 21 D C 0.051 176.340 176.300 -0.018 0.000 0.992 21 D CA 0.189 54.178 54.000 -0.018 0.000 0.894 21 D CB 2.142 42.927 40.800 -0.024 0.000 1.248 21 D HN 1.167 nan 8.370 nan 0.000 0.468 22 T N -3.042 111.501 114.554 -0.017 0.000 2.831 22 T HA 0.310 4.659 4.350 -0.000 0.000 0.287 22 T C 0.751 175.441 174.700 -0.017 0.000 1.070 22 T CA -0.688 61.403 62.100 -0.016 0.000 1.010 22 T CB 0.936 69.795 68.868 -0.014 0.000 1.264 22 T HN 0.028 nan 8.240 nan 0.000 0.532 23 V N 0.189 120.093 119.914 -0.016 0.000 2.548 23 V HA 0.121 4.241 4.120 -0.000 0.000 0.249 23 V C 1.845 177.930 176.094 -0.014 0.000 1.055 23 V CA 1.370 63.660 62.300 -0.016 0.000 1.065 23 V CB -0.973 30.842 31.823 -0.014 0.000 0.681 23 V HN 0.759 nan 8.190 nan 0.000 0.462 24 L N -0.558 120.657 121.223 -0.013 0.000 2.416 24 L HA 0.337 4.677 4.340 -0.000 0.000 0.216 24 L C 0.951 177.815 176.870 -0.011 0.000 1.098 24 L CA 0.466 55.299 54.840 -0.011 0.000 0.840 24 L CB 0.206 42.259 42.059 -0.011 0.000 0.981 24 L HN 0.365 nan 8.230 nan 0.000 0.462 25 E N 0.422 120.615 120.200 -0.012 0.000 2.321 25 E HA 0.302 4.652 4.350 -0.000 0.000 0.281 25 E C -1.180 175.413 176.600 -0.012 0.000 0.910 25 E CA -0.583 55.811 56.400 -0.011 0.000 0.770 25 E CB 1.822 31.516 29.700 -0.010 0.000 1.225 25 E HN -0.039 nan 8.360 nan 0.000 0.417 26 K N 2.165 122.558 120.400 -0.011 0.000 2.090 26 K HA 0.356 4.675 4.320 -0.000 0.000 0.249 26 K C -0.322 176.272 176.600 -0.011 0.000 0.995 26 K CA -0.844 55.435 56.287 -0.013 0.000 0.914 26 K CB 0.548 33.040 32.500 -0.013 0.000 1.057 26 K HN 0.511 nan 8.250 nan 0.000 0.462 27 N N 0.373 119.067 118.700 -0.011 0.000 2.650 27 N HA -0.165 4.575 4.740 -0.000 0.000 0.272 27 N C -1.222 174.284 175.510 -0.007 0.000 1.058 27 N CA 0.436 53.481 53.050 -0.009 0.000 0.765 27 N CB -1.036 37.446 38.487 -0.009 0.000 0.902 27 N HN 0.198 nan 8.380 nan 0.000 0.551 28 V N 1.320 121.230 119.914 -0.007 0.000 2.383 28 V HA 0.186 4.305 4.120 -0.000 0.000 0.275 28 V C 0.915 177.008 176.094 -0.002 0.000 1.036 28 V CA -0.488 61.810 62.300 -0.004 0.000 0.889 28 V CB 1.768 33.588 31.823 -0.005 0.000 0.985 28 V HN 0.271 nan 8.190 nan 0.000 0.459 29 T N 5.661 120.215 114.554 0.000 0.000 2.834 29 T HA 0.442 4.792 4.350 -0.000 0.000 0.298 29 T C -0.006 174.697 174.700 0.006 0.000 0.966 29 T CA -0.107 61.993 62.100 0.001 0.000 1.141 29 T CB 0.915 69.784 68.868 0.002 0.000 0.905 29 T HN 0.733 nan 8.240 nan 0.000 0.535 30 V N 0.676 120.592 119.914 0.003 0.000 3.102 30 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 30 V C 1.168 177.256 176.094 -0.010 0.000 1.135 30 V CA -0.521 61.787 62.300 0.014 0.000 1.022 30 V CB 1.391 33.226 31.823 0.021 0.000 1.056 30 V HN 0.825 nan 8.190 nan 0.000 0.436 31 T N -0.938 113.621 114.554 0.008 0.000 2.857 31 T HA 0.094 4.444 4.350 -0.000 0.000 0.266 31 T C 0.488 174.896 174.700 -0.487 0.000 1.048 31 T CA 1.515 63.536 62.100 -0.131 0.000 1.139 31 T CB -0.520 68.408 68.868 0.100 0.000 0.874 31 T HN 0.915 nan 8.240 nan 0.000 0.455 32 H N 0.437 119.523 119.070 0.027 0.000 2.856 32 H HA 0.685 5.241 4.556 -0.000 0.000 0.355 32 H C -0.641 174.689 175.328 0.004 0.000 1.079 32 H CA -0.499 55.553 56.048 0.007 0.000 1.240 32 H CB 2.128 31.879 29.762 -0.018 0.000 1.701 32 H HN 0.420 nan 8.280 nan 0.000 0.527 33 S N 1.274 117.034 115.700 0.100 0.000 2.685 33 S HA 0.769 5.239 4.470 -0.000 0.000 0.282 33 S C -1.362 173.269 174.600 0.052 0.000 1.159 33 S CA -0.891 57.345 58.200 0.060 0.000 0.833 33 S CB 2.012 65.231 63.200 0.031 0.000 1.151 33 S HN 0.564 nan 8.310 nan 0.000 0.485 34 V N 1.146 121.083 119.914 0.039 0.000 2.711 34 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 34 V C -0.915 175.199 176.094 0.034 0.000 1.097 34 V CA -0.692 61.629 62.300 0.035 0.000 0.906 34 V CB 1.400 33.244 31.823 0.034 0.000 1.015 34 V HN 1.082 nan 8.190 nan 0.000 0.427 35 N N 4.612 123.332 118.700 0.032 0.000 2.530 35 N HA 0.376 5.116 4.740 -0.000 0.000 0.273 35 N C 0.349 175.892 175.510 0.055 0.000 1.173 35 N CA -0.387 52.684 53.050 0.036 0.000 0.967 35 N CB 0.976 39.481 38.487 0.030 0.000 1.109 35 N HN 0.765 nan 8.380 nan 0.000 0.453 36 L N 2.682 123.951 121.223 0.077 0.000 2.966 36 L HA 0.258 4.598 4.340 -0.000 0.000 0.262 36 L C -0.474 176.513 176.870 0.195 0.000 1.165 36 L CA -0.164 54.761 54.840 0.141 0.000 0.978 36 L CB 0.489 42.672 42.059 0.207 0.000 1.337 36 L HN 0.489 nan 8.230 nan 0.000 0.563 37 L N 1.357 122.649 121.223 0.116 0.000 2.295 37 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 37 L C 0.035 176.954 176.870 0.082 0.000 1.018 37 L CA -0.306 54.598 54.840 0.107 0.000 0.841 37 L CB 1.047 43.124 42.059 0.029 0.000 1.218 37 L HN -0.087 nan 8.230 nan 0.000 0.424 38 E N 2.656 122.914 120.200 0.096 0.000 2.324 38 E HA 0.153 4.502 4.350 -0.000 0.000 0.271 38 E C -0.142 176.512 176.600 0.090 0.000 1.028 38 E CA 0.301 56.749 56.400 0.081 0.000 0.890 38 E CB 0.703 30.451 29.700 0.081 0.000 1.004 38 E HN 0.639 nan 8.360 nan 0.000 0.431 39 D N 1.601 122.046 120.400 0.076 0.000 2.527 39 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 39 D C -0.593 175.760 176.300 0.089 0.000 1.217 39 D CA -0.334 53.720 54.000 0.089 0.000 0.819 39 D CB 0.047 40.883 40.800 0.060 0.000 1.061 39 D HN 0.112 nan 8.370 nan 0.000 0.515 40 S N 0.143 115.885 115.700 0.070 0.000 2.501 40 S HA 0.629 5.099 4.470 -0.000 0.000 0.301 40 S C -0.738 173.909 174.600 0.078 0.000 1.096 40 S CA -0.708 57.502 58.200 0.016 0.000 1.063 40 S CB 1.112 64.305 63.200 -0.011 0.000 1.042 40 S HN 0.591 nan 8.310 nan 0.000 0.494 41 H N -0.140 118.938 119.070 0.013 0.000 3.016 41 H HA 0.563 5.119 4.556 -0.000 0.000 0.362 41 H C 0.498 175.821 175.328 -0.008 0.000 1.233 41 H CA -0.946 55.105 56.048 0.005 0.000 1.124 41 H CB 0.071 29.840 29.762 0.011 0.000 1.850 41 H HN 0.254 nan 8.280 nan 0.000 0.549 42 N N 0.803 119.585 118.700 0.137 0.000 2.027 42 N HA -0.148 4.592 4.740 -0.000 0.000 0.200 42 N C 1.300 176.838 175.510 0.046 0.000 1.042 42 N CA 2.143 55.225 53.050 0.054 0.000 0.871 42 N CB -1.003 37.518 38.487 0.057 0.000 1.063 42 N HN 1.003 nan 8.380 nan 0.000 0.438 43 G N 0.683 109.642 108.800 0.266 0.000 2.523 43 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.734 43 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.734 43 G C -0.727 174.223 174.900 0.082 0.000 1.344 43 G CA 0.881 46.060 45.100 0.132 0.000 0.902 43 G HN 0.637 nan 8.290 nan 0.000 0.527 44 K N -2.278 118.162 120.400 0.067 0.000 7.076 44 K HA -0.142 4.177 4.320 -0.000 0.000 0.747 44 K C -0.270 176.392 176.600 0.102 0.000 2.505 44 K CA 0.488 56.832 56.287 0.095 0.000 1.814 44 K CB -0.754 31.721 32.500 -0.042 0.000 2.142 44 K HN 0.612 nan 8.250 nan 0.000 0.274 45 L N 3.524 124.830 121.223 0.139 0.000 2.309 45 L HA 0.468 4.808 4.340 -0.000 0.000 0.282 45 L C 0.356 177.320 176.870 0.157 0.000 1.036 45 L CA -0.843 54.082 54.840 0.142 0.000 0.806 45 L CB 1.453 43.596 42.059 0.140 0.000 1.220 45 L HN 0.652 nan 8.230 nan 0.000 0.429 46 c N 1.253 119.959 118.600 0.177 0.000 2.871 46 c HA 0.549 5.119 4.570 -0.000 0.000 0.351 46 c C 0.383 174.580 174.090 0.178 0.000 1.338 46 c CA -1.049 55.367 56.329 0.145 0.000 1.686 46 c CB 1.952 44.524 42.510 0.103 0.000 2.135 46 c HN 0.745 nan 8.230 nan 0.000 0.476 47 R N 0.371 120.941 120.500 0.116 0.000 2.582 47 R HA 0.465 4.805 4.340 -0.000 0.000 0.271 47 R C -0.960 175.426 176.300 0.143 0.000 1.078 47 R CA -0.448 55.714 56.100 0.104 0.000 1.127 47 R CB 0.302 30.635 30.300 0.056 0.000 1.038 47 R HN 0.424 nan 8.270 nan 0.000 0.500 48 L N 3.222 124.545 121.223 0.167 0.000 2.277 48 L HA 0.180 4.520 4.340 -0.000 0.000 0.284 48 L C -0.407 176.514 176.870 0.084 0.000 1.028 48 L CA 0.203 55.130 54.840 0.145 0.000 0.835 48 L CB 0.372 42.561 42.059 0.216 0.000 1.215 48 L HN 0.593 nan 8.230 nan 0.000 0.425 49 K N 4.420 124.854 120.400 0.057 0.000 3.148 49 K HA -0.234 4.086 4.320 -0.000 0.000 0.267 49 K C 0.980 177.600 176.600 0.033 0.000 0.996 49 K CA 0.596 56.906 56.287 0.038 0.000 0.737 49 K CB -1.696 30.824 32.500 0.033 0.000 1.308 49 K HN 1.197 nan 8.250 nan 0.000 0.470 50 G N -0.831 107.990 108.800 0.035 0.000 2.299 50 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.237 50 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.237 50 G C 0.142 175.055 174.900 0.021 0.000 1.027 50 G CA 0.247 45.363 45.100 0.026 0.000 0.619 50 G HN 0.235 nan 8.290 nan 0.000 0.513 51 I N 2.338 122.924 120.570 0.026 0.000 2.365 51 I HA 0.677 4.847 4.170 -0.000 0.000 0.291 51 I C 0.898 177.020 176.117 0.007 0.000 1.004 51 I CA -0.229 61.077 61.300 0.011 0.000 1.311 51 I CB 1.505 39.505 38.000 -0.000 0.000 1.401 51 I HN 0.468 nan 8.210 nan 0.000 0.491 52 A N 7.829 130.636 122.820 -0.022 0.000 2.322 52 A HA 0.750 5.069 4.320 -0.000 0.000 0.269 52 A C -2.413 175.072 177.584 -0.166 0.000 1.094 52 A CA -1.261 50.731 52.037 -0.074 0.000 0.807 52 A CB -0.241 18.721 19.000 -0.063 0.000 1.047 52 A HN 0.496 nan 8.150 nan 0.000 0.487 53 P HA 0.355 nan 4.420 nan 0.000 0.276 53 P C -0.838 176.215 177.300 -0.412 0.000 1.261 53 P CA -0.486 62.190 63.100 -0.706 0.000 0.800 53 P CB 0.458 31.386 31.700 -1.286 0.000 1.066 54 L N 1.254 122.182 121.223 -0.491 0.000 2.262 54 L HA 0.281 4.621 4.340 -0.000 0.000 0.288 54 L C -0.459 176.092 176.870 -0.533 0.000 1.035 54 L CA 0.117 54.616 54.840 -0.570 0.000 0.820 54 L CB 0.176 41.603 42.059 -1.053 0.000 1.204 54 L HN 0.228 nan 8.230 nan 0.000 0.424 55 Q N 5.798 125.357 119.800 -0.401 0.000 2.390 55 Q HA 0.278 4.618 4.340 -0.000 0.000 0.249 55 Q C 0.571 176.370 176.000 -0.335 0.000 0.996 55 Q CA -0.248 55.366 55.803 -0.315 0.000 0.899 55 Q CB 1.494 30.103 28.738 -0.215 0.000 1.216 55 Q HN 0.785 nan 8.270 nan 0.000 0.465 56 L N 1.673 122.686 121.223 -0.350 0.000 2.395 56 L HA 0.012 4.352 4.340 -0.000 0.000 0.218 56 L C 1.430 178.186 176.870 -0.189 0.000 1.130 56 L CA 0.580 55.227 54.840 -0.320 0.000 0.826 56 L CB -0.744 41.123 42.059 -0.320 0.000 0.941 56 L HN 1.010 nan 8.230 nan 0.000 0.451 57 G N 1.349 110.056 108.800 -0.156 0.000 2.665 57 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.326 57 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.326 57 G C 0.849 175.702 174.900 -0.078 0.000 1.231 57 G CA 0.711 45.749 45.100 -0.103 0.000 0.992 57 G HN 0.360 nan 8.290 nan 0.000 0.549 58 K N 0.253 120.618 120.400 -0.058 0.000 2.551 58 K HA 0.287 4.607 4.320 -0.000 0.000 0.192 58 K C 0.247 176.827 176.600 -0.035 0.000 1.027 58 K CA 0.186 56.449 56.287 -0.039 0.000 1.059 58 K CB -0.187 32.299 32.500 -0.024 0.000 0.831 58 K HN 0.386 nan 8.250 nan 0.000 0.508 59 c N 1.347 119.916 118.600 -0.051 0.000 2.529 59 c HA 0.339 4.909 4.570 -0.000 0.000 0.329 59 c C 0.115 174.179 174.090 -0.044 0.000 1.194 59 c CA -1.243 55.066 56.329 -0.034 0.000 1.779 59 c CB 1.097 43.593 42.510 -0.024 0.000 2.322 59 c HN 0.536 nan 8.230 nan 0.000 0.500 60 N N 0.528 119.223 118.700 -0.009 0.000 2.592 60 N HA 0.444 5.184 4.740 -0.000 0.000 0.292 60 N C 0.738 176.290 175.510 0.069 0.000 1.260 60 N CA -0.822 52.232 53.050 0.007 0.000 0.910 60 N CB 0.228 38.731 38.487 0.028 0.000 1.257 60 N HN 0.372 nan 8.380 nan 0.000 0.569 61 I N -0.417 120.217 120.570 0.107 0.000 2.194 61 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 61 I C 2.194 178.407 176.117 0.160 0.000 1.093 61 I CA 1.898 63.317 61.300 0.199 0.000 1.355 61 I CB -1.876 36.166 38.000 0.071 0.000 1.046 61 I HN 0.772 nan 8.210 nan 0.000 0.413 62 A N 1.053 123.918 122.820 0.075 0.000 1.883 62 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 62 A C 2.547 180.127 177.584 -0.007 0.000 1.186 62 A CA 2.053 54.042 52.037 -0.080 0.000 0.624 62 A CB -1.401 17.357 19.000 -0.402 0.000 0.822 62 A HN 0.435 nan 8.150 nan 0.000 0.444 63 G N -1.582 107.230 108.800 0.020 0.000 2.418 63 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 63 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 63 G C 1.368 176.348 174.900 0.133 0.000 1.158 63 G CA 1.214 46.349 45.100 0.060 0.000 0.771 63 G HN 0.703 nan 8.290 nan 0.000 0.545 64 W N 1.441 122.704 121.300 -0.061 0.000 2.354 64 W HA 0.016 4.676 4.660 -0.000 0.000 0.315 64 W C 2.267 178.772 176.519 -0.022 0.000 1.206 64 W CA 1.333 58.644 57.345 -0.057 0.000 1.290 64 W CB -0.688 28.703 29.460 -0.116 0.000 1.152 64 W HN 0.136 nan 8.180 nan 0.000 0.489 65 L N 0.185 121.251 121.223 -0.261 0.000 2.109 65 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 65 L C 2.524 179.339 176.870 -0.093 0.000 1.086 65 L CA 1.007 55.578 54.840 -0.449 0.000 0.760 65 L CB -0.940 40.828 42.059 -0.484 0.000 0.910 65 L HN 0.036 nan 8.230 nan 0.000 0.437 66 L N -0.285 120.881 121.223 -0.094 0.000 2.240 66 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 66 L C 1.261 178.091 176.870 -0.066 0.000 1.106 66 L CA 0.751 55.470 54.840 -0.202 0.000 0.793 66 L CB -0.521 41.209 42.059 -0.548 0.000 0.927 66 L HN 0.514 nan 8.230 nan 0.000 0.446 67 G N 1.015 109.835 108.800 0.034 0.000 2.270 67 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.224 67 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.224 67 G C -0.014 174.955 174.900 0.115 0.000 1.079 67 G CA -0.161 44.983 45.100 0.072 0.000 0.807 67 G HN 0.336 nan 8.290 nan 0.000 0.492 68 N N 0.533 119.324 118.700 0.152 0.000 2.359 68 N HA 0.110 4.850 4.740 -0.000 0.000 0.261 68 N C -0.341 175.160 175.510 -0.015 0.000 1.267 68 N CA -0.784 52.327 53.050 0.101 0.000 0.864 68 N CB 1.026 39.567 38.487 0.090 0.000 1.063 68 N HN 0.107 nan 8.380 nan 0.000 0.474 69 P HA -0.138 nan 4.420 nan 0.000 0.217 69 P C 0.588 177.801 177.300 -0.146 0.000 1.148 69 P CA 1.186 64.157 63.100 -0.215 0.000 0.834 69 P CB 0.267 31.837 31.700 -0.217 0.000 0.783 70 E N -1.565 118.622 120.200 -0.022 0.000 2.472 70 E HA -0.075 4.275 4.350 -0.000 0.000 0.200 70 E C 0.668 177.279 176.600 0.018 0.000 1.046 70 E CA 0.736 57.154 56.400 0.032 0.000 0.871 70 E CB -0.502 29.218 29.700 0.033 0.000 0.806 70 E HN 0.342 nan 8.360 nan 0.000 0.533 71 c N 0.711 119.314 118.600 0.006 0.000 2.863 71 c HA 0.223 4.793 4.570 -0.000 0.000 0.284 71 c C 1.465 175.570 174.090 0.024 0.000 1.426 71 c CA -1.010 55.332 56.329 0.021 0.000 1.782 71 c CB -0.358 42.187 42.510 0.059 0.000 2.554 71 c HN 0.189 nan 8.230 nan 0.000 0.566 72 D N 3.014 123.407 120.400 -0.011 0.000 2.158 72 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 72 D C -0.600 175.712 176.300 0.020 0.000 0.995 72 D CA 1.662 55.654 54.000 -0.014 0.000 0.846 72 D CB -1.166 39.601 40.800 -0.054 0.000 0.941 72 D HN 0.322 nan 8.370 nan 0.000 0.456 73 P HA -0.075 nan 4.420 nan 0.000 0.223 73 P C 1.373 178.680 177.300 0.011 0.000 1.144 73 P CA 0.749 63.856 63.100 0.012 0.000 0.783 73 P CB -0.038 31.660 31.700 -0.003 0.000 0.771 74 L N -2.281 118.957 121.223 0.025 0.000 2.307 74 L HA 0.011 4.350 4.340 -0.000 0.000 0.211 74 L C 2.221 179.197 176.870 0.177 0.000 1.099 74 L CA 0.317 55.180 54.840 0.037 0.000 0.816 74 L CB -0.786 41.268 42.059 -0.008 0.000 0.952 74 L HN -0.066 nan 8.230 nan 0.000 0.455 75 L N 0.978 122.302 121.223 0.169 0.000 2.034 75 L HA -0.217 4.123 4.340 -0.000 0.000 0.217 75 L C 0.166 177.161 176.870 0.209 0.000 1.077 75 L CA 1.754 56.701 54.840 0.178 0.000 0.769 75 L CB -2.027 40.062 42.059 0.049 0.000 0.890 75 L HN 0.356 nan 8.230 nan 0.000 0.435 76 P HA -0.013 nan 4.420 nan 0.000 0.225 76 P C 0.562 177.989 177.300 0.212 0.000 1.156 76 P CA 0.533 63.730 63.100 0.160 0.000 0.787 76 P CB 0.055 31.815 31.700 0.099 0.000 0.802 77 V N 2.409 122.454 119.914 0.218 0.000 2.509 77 V HA -0.022 4.098 4.120 -0.000 0.000 0.297 77 V C 1.901 178.220 176.094 0.375 0.000 1.014 77 V CA 0.664 63.097 62.300 0.222 0.000 1.127 77 V CB -0.098 31.791 31.823 0.109 0.000 0.925 77 V HN 0.120 nan 8.190 nan 0.000 0.480 78 R N 2.454 123.134 120.500 0.301 0.000 2.250 78 R HA 0.181 4.521 4.340 -0.000 0.000 0.194 78 R C 0.544 176.899 176.300 0.092 0.000 0.927 78 R CA 0.635 56.916 56.100 0.301 0.000 1.052 78 R CB 0.620 31.060 30.300 0.233 0.000 1.055 78 R HN 0.787 nan 8.270 nan 0.000 0.537 79 S N -0.560 115.185 115.700 0.074 0.000 2.607 79 S HA 0.664 5.134 4.470 -0.000 0.000 0.273 79 S C -1.528 173.087 174.600 0.026 0.000 1.148 79 S CA -1.035 57.011 58.200 -0.258 0.000 0.833 79 S CB 1.723 64.783 63.200 -0.234 0.000 1.130 79 S HN 0.360 nan 8.310 nan 0.000 0.470 80 W N -0.604 120.607 121.300 -0.148 0.000 2.989 80 W HA 0.651 5.311 4.660 -0.000 0.000 0.344 80 W C 0.299 176.744 176.519 -0.123 0.000 1.233 80 W CA -0.261 56.979 57.345 -0.175 0.000 1.187 80 W CB 0.383 29.690 29.460 -0.256 0.000 1.443 80 W HN 0.758 nan 8.180 nan 0.000 0.573 81 S N -0.400 115.352 115.700 0.087 0.000 2.483 81 S HA 0.341 4.811 4.470 -0.000 0.000 0.221 81 S C -0.118 174.681 174.600 0.331 0.000 1.030 81 S CA 1.018 59.294 58.200 0.127 0.000 0.925 81 S CB -0.330 62.972 63.200 0.171 0.000 0.795 81 S HN 0.981 nan 8.310 nan 0.000 0.511 82 Y N -1.274 119.173 120.300 0.245 0.000 2.677 82 Y HA 0.710 5.260 4.550 -0.000 0.000 0.334 82 Y C -1.645 174.276 175.900 0.034 0.000 1.196 82 Y CA -1.860 56.341 58.100 0.169 0.000 1.059 82 Y CB 0.549 39.035 38.460 0.044 0.000 1.315 82 Y HN -0.033 nan 8.280 nan 0.000 0.455 83 I N 2.664 123.257 120.570 0.038 0.000 2.412 83 I HA 0.606 4.776 4.170 -0.000 0.000 0.296 83 I C -0.963 175.086 176.117 -0.113 0.000 0.987 83 I CA -1.362 59.779 61.300 -0.266 0.000 1.180 83 I CB 1.866 39.659 38.000 -0.345 0.000 1.340 83 I HN 0.468 nan 8.210 nan 0.000 0.455 84 V N 5.720 125.505 119.914 -0.216 0.000 2.407 84 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 84 V C -0.198 175.799 176.094 -0.161 0.000 1.018 84 V CA -0.638 61.591 62.300 -0.117 0.000 0.842 84 V CB 1.603 33.376 31.823 -0.083 0.000 0.996 84 V HN 0.714 nan 8.190 nan 0.000 0.426 85 E N 2.067 122.196 120.200 -0.118 0.000 2.222 85 E HA 0.697 5.047 4.350 -0.000 0.000 0.267 85 E C -0.286 176.267 176.600 -0.079 0.000 0.963 85 E CA -0.518 55.817 56.400 -0.109 0.000 0.837 85 E CB 2.366 32.012 29.700 -0.090 0.000 1.183 85 E HN 0.818 nan 8.360 nan 0.000 0.403 86 T N -1.963 112.549 114.554 -0.069 0.000 2.926 86 T HA 0.342 4.692 4.350 -0.000 0.000 0.289 86 T C -2.255 172.422 174.700 -0.039 0.000 1.054 86 T CA -2.067 60.002 62.100 -0.052 0.000 1.015 86 T CB 1.520 70.357 68.868 -0.051 0.000 1.167 86 T HN 0.048 nan 8.240 nan 0.000 0.526 87 P HA 0.026 nan 4.420 nan 0.000 0.221 87 P C 0.393 177.682 177.300 -0.019 0.000 1.145 87 P CA 0.889 63.977 63.100 -0.020 0.000 0.795 87 P CB -0.201 31.490 31.700 -0.015 0.000 0.775 88 N N -1.783 116.903 118.700 -0.023 0.000 2.295 88 N HA 0.070 4.809 4.740 -0.000 0.000 0.221 88 N C -0.386 175.109 175.510 -0.025 0.000 1.129 88 N CA 0.036 53.073 53.050 -0.021 0.000 0.836 88 N CB -0.105 38.370 38.487 -0.021 0.000 1.040 88 N HN -0.134 nan 8.380 nan 0.000 0.494 89 S N 1.138 116.820 115.700 -0.030 0.000 3.919 89 S HA 0.007 4.477 4.470 -0.000 0.000 0.245 89 S C 1.074 175.662 174.600 -0.021 0.000 1.344 89 S CA -0.313 57.868 58.200 -0.032 0.000 0.896 89 S CB -0.276 62.899 63.200 -0.042 0.000 1.557 89 S HN 0.483 nan 8.310 nan 0.000 0.468 90 E N 0.853 121.043 120.200 -0.017 0.000 2.415 90 E HA 0.056 4.406 4.350 -0.000 0.000 0.197 90 E C -0.276 176.316 176.600 -0.012 0.000 1.007 90 E CA -0.070 56.322 56.400 -0.013 0.000 0.890 90 E CB -0.125 29.570 29.700 -0.009 0.000 0.891 90 E HN 0.456 nan 8.360 nan 0.000 0.496 91 N N 1.216 119.911 118.700 -0.010 0.000 2.508 91 N HA 0.169 4.909 4.740 -0.000 0.000 0.253 91 N C -0.074 175.434 175.510 -0.003 0.000 1.145 91 N CA -0.209 52.840 53.050 -0.002 0.000 0.973 91 N CB 1.321 39.810 38.487 0.005 0.000 1.305 91 N HN 0.284 nan 8.380 nan 0.000 0.506 92 G N 1.908 110.697 108.800 -0.018 0.000 2.930 92 G HA2 0.258 4.218 3.960 -0.000 0.000 0.209 92 G HA3 0.258 4.218 3.960 -0.000 0.000 0.209 92 G C 0.224 175.105 174.900 -0.032 0.000 2.018 92 G CA -0.444 44.626 45.100 -0.050 0.000 0.751 92 G HN 0.472 nan 8.290 nan 0.000 0.770 93 I N 0.368 120.890 120.570 -0.081 0.000 2.519 93 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 93 I C 1.138 177.313 176.117 0.097 0.000 1.047 93 I CA -0.904 60.370 61.300 -0.043 0.000 1.381 93 I CB 1.530 39.390 38.000 -0.233 0.000 1.417 93 I HN 0.390 nan 8.210 nan 0.000 0.540 94 c N 2.930 121.653 118.600 0.205 0.000 2.700 94 c HA 0.251 4.821 4.570 -0.000 0.000 0.297 94 c C 0.801 174.991 174.090 0.168 0.000 1.293 94 c CA -0.398 55.990 56.329 0.099 0.000 1.756 94 c CB -1.374 41.120 42.510 -0.027 0.000 2.210 94 c HN 0.796 nan 8.230 nan 0.000 0.553 95 Y N 4.840 125.270 120.300 0.217 0.000 2.341 95 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 95 Y C -2.096 173.968 175.900 0.274 0.000 0.997 95 Y CA -2.687 55.565 58.100 0.252 0.000 1.149 95 Y CB 0.838 39.496 38.460 0.330 0.000 1.171 95 Y HN 0.126 nan 8.280 nan 0.000 0.494 96 P HA 0.253 nan 4.420 nan 0.000 0.264 96 P C -0.136 177.300 177.300 0.227 0.000 1.183 96 P CA 0.645 63.793 63.100 0.080 0.000 0.763 96 P CB 1.118 32.786 31.700 -0.054 0.000 0.807 97 G N 1.366 110.291 108.800 0.209 0.000 2.317 97 G HA2 0.251 4.211 3.960 -0.000 0.000 0.293 97 G HA3 0.251 4.211 3.960 -0.000 0.000 0.293 97 G C -2.153 172.841 174.900 0.158 0.000 1.287 97 G CA -0.556 44.659 45.100 0.191 0.000 0.850 97 G HN 0.551 nan 8.290 nan 0.000 0.515 98 D N -0.824 119.637 120.400 0.102 0.000 2.192 98 D HA 0.610 5.250 4.640 -0.000 0.000 0.246 98 D C -1.123 175.231 176.300 0.089 0.000 1.042 98 D CA -0.528 53.520 54.000 0.080 0.000 0.847 98 D CB 1.407 42.224 40.800 0.028 0.000 1.186 98 D HN 0.275 nan 8.370 nan 0.000 0.461 99 F N 4.818 124.746 119.950 -0.035 0.000 2.303 99 F HA 0.344 4.871 4.527 -0.000 0.000 0.368 99 F C -0.239 175.556 175.800 -0.009 0.000 1.105 99 F CA -1.164 56.799 58.000 -0.061 0.000 1.153 99 F CB 0.255 39.104 39.000 -0.251 0.000 1.362 99 F HN 0.234 nan 8.300 nan 0.000 0.511 100 I N 6.059 126.689 120.570 0.101 0.000 2.668 100 I HA -0.084 4.086 4.170 -0.000 0.000 0.285 100 I C 0.575 176.952 176.117 0.434 0.000 1.168 100 I CA 0.291 61.672 61.300 0.134 0.000 1.424 100 I CB -0.126 37.795 38.000 -0.131 0.000 1.377 100 I HN 0.586 nan 8.210 nan 0.000 0.560 101 D N 4.184 124.809 120.400 0.376 0.000 2.772 101 D HA -0.310 4.330 4.640 -0.000 0.000 0.233 101 D C 1.003 177.619 176.300 0.527 0.000 1.143 101 D CA 0.607 54.872 54.000 0.442 0.000 0.700 101 D CB -1.141 39.930 40.800 0.451 0.000 1.076 101 D HN 0.682 nan 8.370 nan 0.000 0.430 102 Y N 0.921 121.344 120.300 0.204 0.000 2.165 102 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 102 Y C 2.014 177.798 175.900 -0.193 0.000 1.155 102 Y CA 2.444 60.427 58.100 -0.195 0.000 1.164 102 Y CB -0.015 38.237 38.460 -0.348 0.000 0.978 102 Y HN 0.019 nan 8.280 nan 0.000 0.513 103 E N 0.060 120.147 120.200 -0.187 0.000 2.106 103 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 103 E C 2.101 178.597 176.600 -0.174 0.000 0.984 103 E CA 1.361 57.599 56.400 -0.270 0.000 0.806 103 E CB -0.200 29.442 29.700 -0.097 0.000 0.750 103 E HN 0.433 nan 8.360 nan 0.000 0.458 104 E N 0.049 120.254 120.200 0.007 0.000 2.150 104 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 104 E C 1.983 178.549 176.600 -0.058 0.000 0.985 104 E CA 0.435 56.894 56.400 0.099 0.000 0.814 104 E CB -0.127 29.775 29.700 0.337 0.000 0.752 104 E HN 0.183 nan 8.360 nan 0.000 0.466 105 L N 1.245 122.293 121.223 -0.292 0.000 2.093 105 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 105 L C 2.170 178.729 176.870 -0.518 0.000 1.085 105 L CA 1.530 55.898 54.840 -0.787 0.000 0.755 105 L CB -0.212 41.169 42.059 -1.130 0.000 0.904 105 L HN -0.081 nan 8.230 nan 0.000 0.435 106 R N -0.598 119.603 120.500 -0.499 0.000 2.081 106 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 106 R C 2.183 178.352 176.300 -0.218 0.000 1.131 106 R CA 1.458 57.322 56.100 -0.393 0.000 0.960 106 R CB -0.314 29.694 30.300 -0.487 0.000 0.856 106 R HN 0.333 nan 8.270 nan 0.000 0.436 107 E N 0.538 120.632 120.200 -0.178 0.000 2.110 107 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 107 E C 2.009 178.574 176.600 -0.058 0.000 0.988 107 E CA 1.245 57.594 56.400 -0.085 0.000 0.804 107 E CB 0.109 29.783 29.700 -0.044 0.000 0.745 107 E HN 0.163 nan 8.360 nan 0.000 0.458 108 Q N -0.240 119.506 119.800 -0.091 0.000 2.020 108 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 108 Q C 2.075 178.053 176.000 -0.037 0.000 0.982 108 Q CA 0.826 56.595 55.803 -0.056 0.000 0.838 108 Q CB -0.381 28.288 28.738 -0.114 0.000 0.899 108 Q HN 0.332 nan 8.270 nan 0.000 0.423 109 L N 0.943 122.125 121.223 -0.069 0.000 2.265 109 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 109 L C 2.067 179.006 176.870 0.115 0.000 1.117 109 L CA 1.173 56.041 54.840 0.047 0.000 0.782 109 L CB -0.985 41.098 42.059 0.039 0.000 0.914 109 L HN 0.145 nan 8.230 nan 0.000 0.441 110 S N -0.146 115.579 115.700 0.042 0.000 2.474 110 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 110 S C 1.607 176.243 174.600 0.061 0.000 0.997 110 S CA 1.163 59.398 58.200 0.058 0.000 0.949 110 S CB -0.046 63.161 63.200 0.011 0.000 0.766 110 S HN 0.633 nan 8.310 nan 0.000 0.517 111 S N 0.084 115.800 115.700 0.027 0.000 2.664 111 S HA 0.352 4.822 4.470 -0.000 0.000 0.245 111 S C -0.100 174.461 174.600 -0.066 0.000 1.019 111 S CA -0.558 57.619 58.200 -0.038 0.000 0.996 111 S CB 0.176 63.331 63.200 -0.075 0.000 0.878 111 S HN 0.039 nan 8.310 nan 0.000 0.493 112 V N 3.346 123.270 119.914 0.017 0.000 2.370 112 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 112 V C 1.265 177.213 176.094 -0.245 0.000 1.029 112 V CA 0.055 62.339 62.300 -0.027 0.000 0.870 112 V CB 1.264 33.178 31.823 0.152 0.000 0.984 112 V HN 0.648 nan 8.190 nan 0.000 0.451 113 S N 2.722 118.187 115.700 -0.392 0.000 2.470 113 S HA 0.173 4.643 4.470 -0.000 0.000 0.222 113 S C 0.603 174.622 174.600 -0.967 0.000 1.024 113 S CA 0.351 58.185 58.200 -0.610 0.000 0.931 113 S CB 0.169 63.163 63.200 -0.343 0.000 0.791 113 S HN 1.063 nan 8.310 nan 0.000 0.513 114 S N 0.239 115.495 115.700 -0.740 0.000 2.597 114 S HA 0.682 5.152 4.470 -0.000 0.000 0.274 114 S C -1.253 173.250 174.600 -0.162 0.000 1.132 114 S CA -1.065 56.729 58.200 -0.677 0.000 0.835 114 S CB 0.855 63.833 63.200 -0.370 0.000 1.092 114 S HN 0.847 nan 8.310 nan 0.000 0.457 115 F N -1.007 118.969 119.950 0.042 0.000 2.745 115 F HA 0.911 5.438 4.527 -0.000 0.000 0.316 115 F C -1.204 174.745 175.800 0.248 0.000 1.155 115 F CA -1.282 56.830 58.000 0.185 0.000 0.937 115 F CB 0.659 39.833 39.000 0.288 0.000 1.361 115 F HN 0.926 nan 8.300 nan 0.000 0.472 116 E N 0.872 121.416 120.200 0.573 0.000 2.218 116 E HA 0.460 4.810 4.350 -0.000 0.000 0.263 116 E C -1.227 175.546 176.600 0.288 0.000 0.879 116 E CA -0.992 55.654 56.400 0.411 0.000 0.762 116 E CB 2.449 32.303 29.700 0.257 0.000 1.166 116 E HN 0.800 nan 8.360 nan 0.000 0.415 117 R N 4.320 124.929 120.500 0.181 0.000 2.267 117 R HA 0.361 4.700 4.340 -0.000 0.000 0.319 117 R C -1.156 175.207 176.300 0.104 0.000 1.067 117 R CA -0.320 55.699 56.100 -0.135 0.000 0.936 117 R CB 0.290 30.512 30.300 -0.130 0.000 1.006 117 R HN 0.625 nan 8.270 nan 0.000 0.452 118 F N 0.021 119.882 119.950 -0.147 0.000 2.613 118 F HA 0.424 4.950 4.527 -0.000 0.000 0.314 118 F C -0.884 174.735 175.800 -0.301 0.000 1.075 118 F CA -1.295 56.644 58.000 -0.101 0.000 0.945 118 F CB 1.333 40.259 39.000 -0.123 0.000 1.310 118 F HN 0.349 nan 8.300 nan 0.000 0.467 119 E N 2.625 122.603 120.200 -0.371 0.000 2.029 119 E HA 0.136 4.486 4.350 -0.000 0.000 0.276 119 E C 0.786 177.052 176.600 -0.558 0.000 1.163 119 E CA -0.028 55.916 56.400 -0.760 0.000 0.909 119 E CB 1.123 30.486 29.700 -0.561 0.000 1.046 119 E HN 0.790 nan 8.360 nan 0.000 0.406 120 I N 3.186 123.245 120.570 -0.852 0.000 2.406 120 I HA -0.070 4.100 4.170 -0.000 0.000 0.249 120 I C -0.045 175.551 176.117 -0.869 0.000 1.122 120 I CA 0.966 61.682 61.300 -0.972 0.000 1.431 120 I CB 0.437 37.726 38.000 -1.186 0.000 1.087 120 I HN 0.331 nan 8.210 nan 0.000 0.424 121 F N 1.835 121.582 119.950 -0.337 0.000 2.691 121 F HA 0.417 4.944 4.527 -0.000 0.000 0.371 121 F C -2.382 173.288 175.800 -0.217 0.000 1.159 121 F CA -2.181 55.670 58.000 -0.248 0.000 1.174 121 F CB 0.730 39.657 39.000 -0.121 0.000 1.419 121 F HN -0.153 nan 8.300 nan 0.000 0.514 122 P HA -0.081 nan 4.420 nan 0.000 0.261 122 P C 0.857 178.154 177.300 -0.005 0.000 1.173 122 P CA 0.292 63.342 63.100 -0.083 0.000 0.760 122 P CB 0.870 32.521 31.700 -0.082 0.000 0.783 123 K N 3.363 123.801 120.400 0.064 0.000 2.089 123 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 123 K C 0.098 176.770 176.600 0.120 0.000 1.048 123 K CA 1.496 57.878 56.287 0.159 0.000 0.926 123 K CB 0.103 32.691 32.500 0.147 0.000 0.714 123 K HN 0.531 nan 8.250 nan 0.000 0.448 124 E N 0.079 120.309 120.200 0.050 0.000 2.063 124 E HA 0.075 4.425 4.350 -0.000 0.000 0.265 124 E C -0.370 176.218 176.600 -0.021 0.000 0.919 124 E CA 0.138 56.554 56.400 0.027 0.000 0.756 124 E CB 1.244 30.961 29.700 0.028 0.000 1.120 124 E HN 0.482 nan 8.360 nan 0.000 0.414 125 S N 0.397 116.064 115.700 -0.055 0.000 1.470 125 S HA -0.149 4.321 4.470 -0.000 0.000 0.247 125 S C 1.258 175.734 174.600 -0.207 0.000 0.861 125 S CA 0.386 58.528 58.200 -0.095 0.000 1.032 125 S CB -0.977 62.179 63.200 -0.074 0.000 1.140 125 S HN 0.266 nan 8.310 nan 0.000 0.509 126 S N 0.477 115.953 115.700 -0.374 0.000 2.439 126 S HA 0.265 4.735 4.470 -0.000 0.000 0.224 126 S C -0.021 173.921 174.600 -1.096 0.000 1.029 126 S CA 0.746 58.426 58.200 -0.867 0.000 0.946 126 S CB -0.269 62.188 63.200 -1.238 0.000 0.797 126 S HN 0.756 nan 8.310 nan 0.000 0.504 127 W N 1.367 122.640 121.300 -0.046 0.000 2.148 127 W HA 0.441 5.101 4.660 -0.000 0.000 0.288 127 W C -2.586 173.939 176.519 0.010 0.000 0.920 127 W CA -1.793 55.538 57.345 -0.025 0.000 1.904 127 W CB -0.083 29.340 29.460 -0.062 0.000 2.083 127 W HN 0.052 nan 8.180 nan 0.000 0.398 128 P HA -0.174 nan 4.420 nan 0.000 0.218 128 P C 0.853 178.161 177.300 0.012 0.000 1.148 128 P CA 1.619 64.742 63.100 0.038 0.000 0.822 128 P CB 0.346 32.044 31.700 -0.003 0.000 0.784 129 N N -1.413 117.285 118.700 -0.004 0.000 2.238 129 N HA 0.056 4.795 4.740 -0.000 0.000 0.222 129 N C -0.072 175.118 175.510 -0.533 0.000 1.133 129 N CA 0.233 53.147 53.050 -0.227 0.000 0.854 129 N CB 0.169 38.485 38.487 -0.284 0.000 1.041 129 N HN 0.364 nan 8.380 nan 0.000 0.510 130 H N -0.195 118.839 119.070 -0.061 0.000 2.895 130 H HA 0.290 4.845 4.556 -0.000 0.000 0.373 130 H C -0.416 174.868 175.328 -0.072 0.000 1.174 130 H CA -0.650 55.314 56.048 -0.140 0.000 1.144 130 H CB 1.605 31.214 29.762 -0.256 0.000 1.793 130 H HN -0.083 nan 8.280 nan 0.000 0.551 131 N N 0.869 119.581 118.700 0.021 0.000 2.529 131 N HA 0.069 4.808 4.740 -0.000 0.000 0.278 131 N C 0.748 176.246 175.510 -0.021 0.000 1.146 131 N CA 0.177 53.221 53.050 -0.011 0.000 0.980 131 N CB 1.389 39.843 38.487 -0.055 0.000 1.124 131 N HN 0.694 nan 8.380 nan 0.000 0.458 132 T N -2.440 112.106 114.554 -0.014 0.000 3.200 132 T HA 0.114 4.464 4.350 -0.000 0.000 0.284 132 T C 0.271 174.951 174.700 -0.033 0.000 1.009 132 T CA -0.512 61.575 62.100 -0.022 0.000 0.907 132 T CB -0.592 68.314 68.868 0.064 0.000 1.120 132 T HN 0.456 nan 8.240 nan 0.000 0.534 133 N N 0.735 119.388 118.700 -0.078 0.000 2.251 133 N HA 0.291 5.031 4.740 -0.000 0.000 0.217 133 N C 0.881 176.276 175.510 -0.191 0.000 1.124 133 N CA -0.486 52.510 53.050 -0.091 0.000 0.843 133 N CB 0.038 38.484 38.487 -0.069 0.000 1.024 133 N HN 0.408 nan 8.380 nan 0.000 0.501 134 G N 0.442 109.049 108.800 -0.321 0.000 2.380 134 G HA2 0.406 4.366 3.960 -0.000 0.000 0.242 134 G HA3 0.406 4.366 3.960 -0.000 0.000 0.242 134 G C -0.028 174.598 174.900 -0.456 0.000 1.298 134 G CA 0.069 44.803 45.100 -0.610 0.000 0.878 134 G HN 0.331 nan 8.290 nan 0.000 0.542 135 V N -0.650 119.028 119.914 -0.392 0.000 3.159 135 V HA 0.955 5.075 4.120 -0.000 0.000 0.308 135 V C -0.308 175.759 176.094 -0.044 0.000 1.190 135 V CA -0.676 61.564 62.300 -0.100 0.000 1.037 135 V CB 1.709 33.524 31.823 -0.013 0.000 1.060 135 V HN 0.950 nan 8.190 nan 0.000 0.437 136 T N 0.076 114.736 114.554 0.176 0.000 2.900 136 T HA 0.701 5.051 4.350 -0.000 0.000 0.303 136 T C 0.824 175.630 174.700 0.176 0.000 1.142 136 T CA 0.284 62.519 62.100 0.225 0.000 1.007 136 T CB 1.839 71.015 68.868 0.515 0.000 1.156 136 T HN 1.693 nan 8.240 nan 0.000 0.490 137 A N 2.223 125.123 122.820 0.133 0.000 2.121 137 A HA 0.332 4.652 4.320 -0.000 0.000 0.218 137 A C 2.298 179.937 177.584 0.093 0.000 1.154 137 A CA 1.679 53.770 52.037 0.089 0.000 0.679 137 A CB -0.838 18.198 19.000 0.061 0.000 0.795 137 A HN 1.112 nan 8.150 nan 0.000 0.458 138 A N -1.819 121.082 122.820 0.136 0.000 2.066 138 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 138 A C 1.142 178.774 177.584 0.079 0.000 1.157 138 A CA 1.208 53.305 52.037 0.100 0.000 0.670 138 A CB -0.527 18.534 19.000 0.101 0.000 0.804 138 A HN 0.553 nan 8.150 nan 0.000 0.453 139 c N 1.441 120.094 118.600 0.089 0.000 3.163 139 c HA 0.459 5.029 4.570 -0.000 0.000 0.228 139 c C 0.868 174.981 174.090 0.038 0.000 1.593 139 c CA -0.732 55.589 56.329 -0.012 0.000 1.489 139 c CB -1.578 40.827 42.510 -0.176 0.000 2.294 139 c HN 0.558 nan 8.230 nan 0.000 0.508 140 S N -0.144 115.593 115.700 0.062 0.000 2.601 140 S HA 0.498 4.968 4.470 -0.000 0.000 0.271 140 S C -0.719 173.964 174.600 0.139 0.000 1.305 140 S CA -0.087 58.165 58.200 0.088 0.000 1.022 140 S CB 1.065 64.304 63.200 0.064 0.000 0.940 140 S HN 0.755 nan 8.310 nan 0.000 0.525 141 H N 0.445 119.523 119.070 0.013 0.000 2.759 141 H HA 0.230 4.786 4.556 -0.000 0.000 0.354 141 H C -0.716 174.618 175.328 0.011 0.000 1.074 141 H CA -0.262 55.792 56.048 0.010 0.000 1.226 141 H CB 0.871 30.640 29.762 0.013 0.000 1.648 141 H HN 1.018 nan 8.280 nan 0.000 0.529 142 E N 2.951 122.986 120.200 -0.274 0.000 2.389 142 E HA -0.220 4.130 4.350 -0.000 0.000 0.243 142 E C 0.784 177.336 176.600 -0.081 0.000 1.154 142 E CA 0.705 56.975 56.400 -0.216 0.000 0.723 142 E CB -1.398 28.153 29.700 -0.248 0.000 1.261 142 E HN 1.137 nan 8.360 nan 0.000 0.390 143 G N 0.157 108.933 108.800 -0.040 0.000 2.166 143 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 143 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 143 G C 0.104 175.005 174.900 0.002 0.000 0.986 143 G CA 1.241 46.333 45.100 -0.014 0.000 0.683 143 G HN 0.296 nan 8.290 nan 0.000 0.527 144 K N 0.333 120.743 120.400 0.015 0.000 2.316 144 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 144 K C -0.001 176.631 176.600 0.054 0.000 0.934 144 K CA -0.644 55.660 56.287 0.029 0.000 0.802 144 K CB 1.751 34.267 32.500 0.028 0.000 1.171 144 K HN 0.078 nan 8.250 nan 0.000 0.426 145 S N 1.315 117.042 115.700 0.045 0.000 2.544 145 S HA 0.042 4.512 4.470 -0.000 0.000 0.290 145 S C 0.036 174.684 174.600 0.081 0.000 1.276 145 S CA 0.024 58.261 58.200 0.062 0.000 1.075 145 S CB 0.566 63.789 63.200 0.038 0.000 0.849 145 S HN 0.586 nan 8.310 nan 0.000 0.494 146 S N 1.371 117.140 115.700 0.115 0.000 3.255 146 S HA 0.906 5.376 4.470 -0.000 0.000 0.305 146 S C -1.620 173.124 174.600 0.239 0.000 1.067 146 S CA -0.560 57.724 58.200 0.140 0.000 0.966 146 S CB 0.756 64.030 63.200 0.123 0.000 1.366 146 S HN 0.537 nan 8.310 nan 0.000 0.717 147 F N -0.188 119.743 119.950 -0.032 0.000 2.773 147 F HA 0.526 5.053 4.527 -0.000 0.000 0.314 147 F C -1.754 173.988 175.800 -0.098 0.000 1.160 147 F CA -1.172 56.778 58.000 -0.085 0.000 0.920 147 F CB 0.371 39.410 39.000 0.064 0.000 1.323 147 F HN 0.630 nan 8.300 nan 0.000 0.457 148 Y N 3.320 123.178 120.300 -0.738 0.000 2.805 148 Y HA 0.127 4.677 4.550 -0.000 0.000 0.337 148 Y C 1.570 177.376 175.900 -0.157 0.000 1.252 148 Y CA 0.115 57.934 58.100 -0.467 0.000 1.515 148 Y CB 0.285 38.359 38.460 -0.643 0.000 1.305 148 Y HN 0.304 nan 8.280 nan 0.000 0.600 149 R N 1.169 121.700 120.500 0.052 0.000 2.200 149 R HA -0.011 4.329 4.340 -0.000 0.000 0.208 149 R C 0.386 176.715 176.300 0.049 0.000 1.033 149 R CA 0.571 56.684 56.100 0.022 0.000 1.000 149 R CB -0.245 30.006 30.300 -0.082 0.000 0.906 149 R HN 0.635 nan 8.270 nan 0.000 0.462 150 N N 0.247 118.983 118.700 0.059 0.000 2.236 150 N HA 0.157 4.897 4.740 -0.000 0.000 0.196 150 N C 0.210 175.798 175.510 0.131 0.000 1.114 150 N CA 0.219 53.325 53.050 0.093 0.000 0.859 150 N CB 0.908 39.392 38.487 -0.005 0.000 0.982 150 N HN 0.115 nan 8.380 nan 0.000 0.493 151 L N 0.229 121.551 121.223 0.166 0.000 2.309 151 L HA 0.571 4.911 4.340 -0.000 0.000 0.261 151 L C -0.624 176.481 176.870 0.391 0.000 1.021 151 L CA -0.768 54.204 54.840 0.220 0.000 0.823 151 L CB 2.423 44.587 42.059 0.175 0.000 1.366 151 L HN -0.241 nan 8.230 nan 0.000 0.423 152 L N 0.775 122.186 121.223 0.313 0.000 2.409 152 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 152 L C -1.427 175.498 176.870 0.091 0.000 0.980 152 L CA -0.373 54.601 54.840 0.224 0.000 0.826 152 L CB 2.564 44.653 42.059 0.051 0.000 1.268 152 L HN 0.595 nan 8.230 nan 0.000 0.407 153 W N 6.298 127.417 121.300 -0.303 0.000 2.416 153 W HA 0.379 5.039 4.660 -0.000 0.000 0.318 153 W C -1.114 175.218 176.519 -0.313 0.000 1.150 153 W CA -0.837 56.233 57.345 -0.459 0.000 1.392 153 W CB 0.486 29.407 29.460 -0.899 0.000 1.311 153 W HN 0.309 nan 8.180 nan 0.000 0.436 154 L N 6.953 128.257 121.223 0.135 0.000 2.312 154 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 154 L C 0.955 178.028 176.870 0.339 0.000 1.070 154 L CA -0.117 54.732 54.840 0.015 0.000 0.805 154 L CB 1.253 43.119 42.059 -0.322 0.000 1.174 154 L HN 0.402 nan 8.230 nan 0.000 0.434 155 T N -2.184 112.495 114.554 0.207 0.000 2.778 155 T HA 0.284 4.634 4.350 -0.000 0.000 0.293 155 T C -0.525 174.329 174.700 0.256 0.000 1.144 155 T CA -0.943 61.329 62.100 0.287 0.000 1.010 155 T CB 1.773 70.590 68.868 -0.085 0.000 1.325 155 T HN 0.531 nan 8.240 nan 0.000 0.515 156 E N 0.960 121.322 120.200 0.270 0.000 2.437 156 E HA 0.074 4.424 4.350 -0.000 0.000 0.263 156 E C -0.848 175.758 176.600 0.011 0.000 1.030 156 E CA 0.104 56.611 56.400 0.178 0.000 0.934 156 E CB 0.579 30.355 29.700 0.128 0.000 0.943 156 E HN 0.722 nan 8.360 nan 0.000 0.444 157 K N 3.424 123.795 120.400 -0.048 0.000 2.502 157 K HA 0.135 4.455 4.320 -0.000 0.000 0.254 157 K C -0.836 175.723 176.600 -0.068 0.000 0.947 157 K CA -0.273 55.967 56.287 -0.078 0.000 0.834 157 K CB 0.499 32.924 32.500 -0.124 0.000 1.112 157 K HN 0.630 nan 8.250 nan 0.000 0.427 158 E N 2.359 122.529 120.200 -0.050 0.000 2.637 158 E HA -0.247 4.103 4.350 -0.000 0.000 0.265 158 E C 0.397 176.979 176.600 -0.029 0.000 1.073 158 E CA 0.673 57.048 56.400 -0.041 0.000 0.778 158 E CB -1.412 28.261 29.700 -0.045 0.000 1.362 158 E HN 1.175 nan 8.360 nan 0.000 0.413 159 G N -0.659 108.128 108.800 -0.021 0.000 2.157 159 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 159 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 159 G C 0.046 174.955 174.900 0.016 0.000 0.979 159 G CA 0.460 45.557 45.100 -0.005 0.000 0.650 159 G HN 0.681 nan 8.290 nan 0.000 0.529 160 S N -1.238 114.469 115.700 0.013 0.000 2.549 160 S HA 0.683 5.153 4.470 -0.000 0.000 0.280 160 S C -1.252 173.389 174.600 0.068 0.000 1.109 160 S CA -0.553 57.672 58.200 0.041 0.000 0.905 160 S CB 1.631 64.831 63.200 0.001 0.000 1.081 160 S HN 0.962 nan 8.310 nan 0.000 0.477 161 Y N 4.324 124.636 120.300 0.021 0.000 2.749 161 Y HA 0.463 5.012 4.550 -0.000 0.000 0.343 161 Y C -2.585 173.379 175.900 0.105 0.000 1.015 161 Y CA -2.008 56.148 58.100 0.094 0.000 1.270 161 Y CB 1.064 39.629 38.460 0.175 0.000 1.097 161 Y HN 0.495 nan 8.280 nan 0.000 0.571 162 P HA 0.034 nan 4.420 nan 0.000 0.272 162 P C -1.018 176.440 177.300 0.264 0.000 1.223 162 P CA -0.381 62.785 63.100 0.109 0.000 0.784 162 P CB 0.712 32.382 31.700 -0.050 0.000 0.923 163 K N 2.373 122.885 120.400 0.187 0.000 2.416 163 K HA 0.164 4.484 4.320 -0.000 0.000 0.283 163 K C -0.370 176.321 176.600 0.152 0.000 1.037 163 K CA -0.273 56.109 56.287 0.157 0.000 0.995 163 K CB -0.338 32.230 32.500 0.112 0.000 0.938 163 K HN 0.303 nan 8.250 nan 0.000 0.475 164 L N 1.767 123.060 121.223 0.117 0.000 2.334 164 L HA 0.652 4.992 4.340 -0.000 0.000 0.272 164 L C -0.880 176.041 176.870 0.084 0.000 1.020 164 L CA -0.423 54.478 54.840 0.102 0.000 0.812 164 L CB 1.508 43.559 42.059 -0.012 0.000 1.264 164 L HN 0.596 nan 8.230 nan 0.000 0.439 165 K N 1.860 122.317 120.400 0.095 0.000 2.619 165 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 165 K C -1.844 174.798 176.600 0.069 0.000 0.987 165 K CA -0.450 55.892 56.287 0.092 0.000 0.844 165 K CB 1.163 33.711 32.500 0.080 0.000 1.237 165 K HN 0.862 nan 8.250 nan 0.000 0.447 166 N N 1.124 119.876 118.700 0.086 0.000 2.229 166 N HA 0.485 5.225 4.740 -0.000 0.000 0.298 166 N C -1.660 174.012 175.510 0.270 0.000 1.114 166 N CA -0.370 52.696 53.050 0.025 0.000 0.776 166 N CB 2.504 40.734 38.487 -0.428 0.000 1.501 166 N HN 0.551 nan 8.380 nan 0.000 0.474 167 S N 0.745 116.659 115.700 0.357 0.000 2.599 167 S HA 0.569 5.039 4.470 -0.000 0.000 0.294 167 S C -1.682 173.174 174.600 0.427 0.000 1.094 167 S CA -0.494 57.939 58.200 0.389 0.000 0.931 167 S CB 1.878 65.189 63.200 0.184 0.000 1.093 167 S HN 0.515 nan 8.310 nan 0.000 0.488 168 Y N 0.922 121.312 120.300 0.151 0.000 2.441 168 Y HA 0.586 5.136 4.550 -0.000 0.000 0.334 168 Y C -1.711 174.197 175.900 0.013 0.000 1.061 168 Y CA -0.812 57.269 58.100 -0.033 0.000 1.032 168 Y CB 0.878 39.178 38.460 -0.266 0.000 1.266 168 Y HN 0.424 nan 8.280 nan 0.000 0.441 169 V N 5.957 125.357 119.914 -0.857 0.000 2.370 169 V HA 0.251 4.371 4.120 -0.000 0.000 0.283 169 V C -0.097 175.387 176.094 -1.017 0.000 1.023 169 V CA -1.021 60.885 62.300 -0.657 0.000 0.857 169 V CB 1.293 32.920 31.823 -0.327 0.000 0.985 169 V HN 0.778 nan 8.190 nan 0.000 0.443 170 N N 5.082 123.427 118.700 -0.592 0.000 2.400 170 N HA 0.090 4.830 4.740 -0.000 0.000 0.267 170 N C 0.485 175.892 175.510 -0.172 0.000 1.208 170 N CA 0.055 52.937 53.050 -0.281 0.000 0.951 170 N CB 0.553 39.042 38.487 0.003 0.000 1.227 170 N HN 0.470 nan 8.380 nan 0.000 0.488 171 K N 2.696 122.998 120.400 -0.162 0.000 2.455 171 K HA 0.160 4.480 4.320 -0.000 0.000 0.206 171 K C 0.692 177.243 176.600 -0.082 0.000 1.027 171 K CA -0.184 56.038 56.287 -0.109 0.000 1.113 171 K CB 0.589 33.022 32.500 -0.113 0.000 0.850 171 K HN 0.396 nan 8.250 nan 0.000 0.503 172 K N -0.103 120.254 120.400 -0.073 0.000 2.366 172 K HA 0.016 4.335 4.320 -0.000 0.000 0.198 172 K C 0.986 177.564 176.600 -0.038 0.000 1.044 172 K CA 0.765 56.999 56.287 -0.088 0.000 0.973 172 K CB 0.033 32.465 32.500 -0.113 0.000 0.767 172 K HN 0.388 nan 8.250 nan 0.000 0.475 173 G N 1.818 110.608 108.800 -0.016 0.000 2.160 173 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.251 173 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.251 173 G C -0.152 174.760 174.900 0.020 0.000 1.008 173 G CA 0.745 45.845 45.100 -0.001 0.000 0.724 173 G HN 0.347 nan 8.290 nan 0.000 0.514 174 K N -0.745 119.678 120.400 0.038 0.000 2.555 174 K HA 0.397 4.717 4.320 -0.000 0.000 0.279 174 K C -0.375 176.285 176.600 0.101 0.000 0.986 174 K CA -1.016 55.310 56.287 0.065 0.000 0.880 174 K CB 1.677 34.219 32.500 0.071 0.000 1.474 174 K HN 0.191 nan 8.250 nan 0.000 0.433 175 E N 0.888 121.158 120.200 0.118 0.000 2.392 175 E HA 0.148 4.498 4.350 -0.000 0.000 0.264 175 E C -0.876 175.847 176.600 0.205 0.000 1.024 175 E CA -0.122 56.370 56.400 0.153 0.000 0.903 175 E CB 0.927 30.716 29.700 0.149 0.000 0.963 175 E HN 0.066 nan 8.360 nan 0.000 0.432 176 V N 4.189 124.250 119.914 0.245 0.000 2.444 176 V HA 0.137 4.257 4.120 -0.000 0.000 0.294 176 V C -0.634 175.633 176.094 0.289 0.000 1.022 176 V CA -0.813 61.671 62.300 0.308 0.000 0.850 176 V CB 1.386 33.452 31.823 0.404 0.000 0.992 176 V HN 0.460 nan 8.190 nan 0.000 0.426 177 L N 7.727 129.124 121.223 0.289 0.000 2.313 177 L HA 0.563 4.903 4.340 -0.000 0.000 0.282 177 L C -0.373 176.678 176.870 0.302 0.000 1.092 177 L CA 0.616 55.638 54.840 0.304 0.000 0.831 177 L CB 1.095 43.289 42.059 0.226 0.000 1.159 177 L HN 0.429 nan 8.230 nan 0.000 0.442 178 V N 6.555 126.682 119.914 0.355 0.000 2.495 178 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 178 V C -0.124 176.274 176.094 0.507 0.000 1.031 178 V CA -0.544 61.977 62.300 0.369 0.000 0.871 178 V CB 1.590 33.670 31.823 0.427 0.000 0.988 178 V HN 0.658 nan 8.190 nan 0.000 0.432 179 L N 4.297 125.768 121.223 0.413 0.000 2.323 179 L HA 0.895 5.235 4.340 -0.000 0.000 0.265 179 L C -0.631 176.496 176.870 0.429 0.000 1.012 179 L CA -0.105 54.921 54.840 0.310 0.000 0.820 179 L CB 1.952 44.091 42.059 0.134 0.000 1.334 179 L HN 0.898 nan 8.230 nan 0.000 0.427 180 W N 0.078 121.435 121.300 0.095 0.000 2.926 180 W HA 0.822 5.482 4.660 -0.000 0.000 0.361 180 W C -0.970 175.522 176.519 -0.044 0.000 1.195 180 W CA -0.970 56.389 57.345 0.023 0.000 1.177 180 W CB 0.762 30.298 29.460 0.128 0.000 1.453 180 W HN 0.667 nan 8.180 nan 0.000 0.571 181 G N 0.793 109.604 108.800 0.019 0.000 2.733 181 G HA2 0.773 4.733 3.960 -0.000 0.000 0.288 181 G HA3 0.773 4.733 3.960 -0.000 0.000 0.288 181 G C -2.156 172.633 174.900 -0.185 0.000 1.373 181 G CA -1.131 43.807 45.100 -0.269 0.000 0.895 181 G HN 0.568 nan 8.290 nan 0.000 0.479 182 I N 1.019 121.421 120.570 -0.280 0.000 2.478 182 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 182 I C -0.472 175.419 176.117 -0.376 0.000 1.042 182 I CA -0.609 60.504 61.300 -0.312 0.000 1.067 182 I CB 1.489 39.338 38.000 -0.252 0.000 1.233 182 I HN 0.631 nan 8.210 nan 0.000 0.431 183 H N 6.498 125.245 119.070 -0.539 0.000 2.525 183 H HA 0.321 4.877 4.556 -0.000 0.000 0.339 183 H C -0.912 174.142 175.328 -0.458 0.000 1.109 183 H CA -0.218 55.564 56.048 -0.444 0.000 1.352 183 H CB 0.907 30.440 29.762 -0.382 0.000 1.461 183 H HN 0.500 nan 8.280 nan 0.000 0.533 184 H N 5.796 124.586 119.070 -0.467 0.000 2.791 184 H HA 0.208 4.764 4.556 -0.000 0.000 0.272 184 H C -2.464 172.617 175.328 -0.412 0.000 1.188 184 H CA -1.747 54.107 56.048 -0.324 0.000 1.436 184 H CB 1.245 30.948 29.762 -0.099 0.000 1.467 184 H HN 0.542 nan 8.280 nan 0.000 0.500 185 P HA -0.041 nan 4.420 nan 0.000 0.269 185 P C -1.582 175.741 177.300 0.039 0.000 1.217 185 P CA -0.910 62.128 63.100 -0.105 0.000 0.783 185 P CB 0.914 32.637 31.700 0.038 0.000 0.898 186 P HA -0.075 nan 4.420 nan 0.000 0.227 186 P C -0.299 177.039 177.300 0.064 0.000 1.161 186 P CA 1.373 64.524 63.100 0.084 0.000 0.788 186 P CB 0.309 32.068 31.700 0.099 0.000 0.822 187 N N -2.439 116.300 118.700 0.065 0.000 2.825 187 N HA 0.054 4.793 4.740 -0.000 0.000 0.253 187 N C 0.329 175.870 175.510 0.050 0.000 1.426 187 N CA -0.474 52.607 53.050 0.051 0.000 0.851 187 N CB 0.814 39.327 38.487 0.044 0.000 1.470 187 N HN -0.366 nan 8.380 nan 0.000 0.517 188 S N -0.042 115.682 115.700 0.041 0.000 2.400 188 S HA -0.207 4.262 4.470 -0.000 0.000 0.232 188 S C 1.582 176.203 174.600 0.034 0.000 1.025 188 S CA 1.583 59.806 58.200 0.039 0.000 0.993 188 S CB -0.404 62.815 63.200 0.031 0.000 0.808 188 S HN 0.617 nan 8.310 nan 0.000 0.478 189 K N 0.698 121.115 120.400 0.029 0.000 2.026 189 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 189 K C 2.222 178.830 176.600 0.013 0.000 1.048 189 K CA 1.799 58.097 56.287 0.018 0.000 0.929 189 K CB -0.379 32.130 32.500 0.016 0.000 0.713 189 K HN 0.530 nan 8.250 nan 0.000 0.439 190 E N 0.163 120.381 120.200 0.030 0.000 2.110 190 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 190 E C 2.129 178.737 176.600 0.012 0.000 0.988 190 E CA 1.247 57.664 56.400 0.029 0.000 0.804 190 E CB 0.022 29.778 29.700 0.093 0.000 0.745 190 E HN 0.277 nan 8.360 nan 0.000 0.458 191 Q N 0.329 120.164 119.800 0.059 0.000 2.096 191 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 191 Q C 2.101 178.131 176.000 0.051 0.000 0.982 191 Q CA 1.844 57.713 55.803 0.110 0.000 0.850 191 Q CB -0.079 28.726 28.738 0.111 0.000 0.901 191 Q HN 0.250 nan 8.270 nan 0.000 0.422 192 Q N 0.400 120.212 119.800 0.020 0.000 2.020 192 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 192 Q C 1.695 177.675 176.000 -0.033 0.000 0.982 192 Q CA 1.928 57.735 55.803 0.007 0.000 0.838 192 Q CB -0.704 28.040 28.738 0.009 0.000 0.899 192 Q HN 0.880 nan 8.270 nan 0.000 0.423 193 N N -0.376 118.286 118.700 -0.064 0.000 2.515 193 N HA -0.032 4.708 4.740 -0.000 0.000 0.185 193 N C 1.694 177.098 175.510 -0.177 0.000 1.109 193 N CA 0.205 53.200 53.050 -0.092 0.000 0.903 193 N CB 0.040 38.480 38.487 -0.079 0.000 0.969 193 N HN 0.151 nan 8.380 nan 0.000 0.450 194 L N -1.055 119.979 121.223 -0.315 0.000 2.316 194 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 194 L C 0.718 177.183 176.870 -0.675 0.000 1.070 194 L CA 0.600 55.060 54.840 -0.633 0.000 0.820 194 L CB 0.157 41.608 42.059 -1.012 0.000 0.992 194 L HN 0.168 nan 8.230 nan 0.000 0.466 195 Y N -2.642 117.665 120.300 0.011 0.000 2.610 195 Y HA 0.176 4.726 4.550 -0.000 0.000 0.254 195 Y C 1.185 177.060 175.900 -0.042 0.000 1.110 195 Y CA -0.622 57.424 58.100 -0.090 0.000 1.238 195 Y CB 0.587 38.828 38.460 -0.366 0.000 1.322 195 Y HN -0.076 nan 8.280 nan 0.000 0.547 196 Q N -0.524 119.328 119.800 0.086 0.000 1.907 196 Q HA -0.279 4.061 4.340 -0.000 0.000 0.186 196 Q C -0.393 175.646 176.000 0.065 0.000 2.907 196 Q CA 1.858 57.705 55.803 0.073 0.000 0.280 196 Q CB -1.678 27.121 28.738 0.102 0.000 0.444 196 Q HN 0.540 nan 8.270 nan 0.000 0.393 197 N N 2.575 121.312 118.700 0.063 0.000 2.223 197 N HA -0.024 4.715 4.740 -0.000 0.000 0.271 197 N C 1.090 176.619 175.510 0.032 0.000 1.315 197 N CA 1.144 54.216 53.050 0.036 0.000 0.835 197 N CB 0.211 38.700 38.487 0.003 0.000 1.066 197 N HN 0.419 nan 8.380 nan 0.000 0.486 198 E N 2.056 122.277 120.200 0.036 0.000 2.112 198 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 198 E C -0.425 176.194 176.600 0.032 0.000 0.979 198 E CA 0.661 57.083 56.400 0.037 0.000 0.814 198 E CB 0.251 29.971 29.700 0.035 0.000 0.762 198 E HN 0.451 nan 8.360 nan 0.000 0.460 199 N N 1.079 119.800 118.700 0.034 0.000 2.936 199 N HA 0.253 4.993 4.740 -0.000 0.000 0.243 199 N C -1.006 174.538 175.510 0.056 0.000 1.149 199 N CA -0.017 53.059 53.050 0.043 0.000 0.914 199 N CB 1.460 39.977 38.487 0.049 0.000 1.179 199 N HN 0.117 nan 8.380 nan 0.000 0.502 200 A N 1.479 124.303 122.820 0.007 0.000 2.239 200 A HA 0.776 5.096 4.320 -0.000 0.000 0.303 200 A C -0.715 176.899 177.584 0.050 0.000 1.114 200 A CA -0.259 51.747 52.037 -0.051 0.000 0.871 200 A CB 0.601 19.458 19.000 -0.239 0.000 1.201 200 A HN 0.551 nan 8.150 nan 0.000 0.506 201 Y N -3.630 116.619 120.300 -0.086 0.000 2.641 201 Y HA 0.622 5.172 4.550 -0.000 0.000 0.333 201 Y C -1.594 174.289 175.900 -0.027 0.000 1.174 201 Y CA -1.389 56.687 58.100 -0.040 0.000 1.057 201 Y CB 0.655 39.103 38.460 -0.020 0.000 1.322 201 Y HN 0.502 nan 8.280 nan 0.000 0.457 202 V N 2.299 122.315 119.914 0.171 0.000 2.638 202 V HA 0.703 4.823 4.120 -0.000 0.000 0.306 202 V C -0.780 175.533 176.094 0.364 0.000 1.052 202 V CA -0.492 61.887 62.300 0.132 0.000 0.885 202 V CB 1.695 33.565 31.823 0.078 0.000 0.999 202 V HN 0.897 nan 8.190 nan 0.000 0.424 203 S N 3.539 119.377 115.700 0.230 0.000 2.500 203 S HA 0.855 5.324 4.470 -0.000 0.000 0.301 203 S C -1.198 173.379 174.600 -0.040 0.000 1.092 203 S CA -0.431 57.852 58.200 0.138 0.000 1.030 203 S CB 1.648 64.938 63.200 0.150 0.000 1.031 203 S HN 0.535 nan 8.310 nan 0.000 0.483 204 V N 5.147 125.003 119.914 -0.097 0.000 2.524 204 V HA 0.684 4.804 4.120 -0.000 0.000 0.297 204 V C -0.487 175.525 176.094 -0.138 0.000 1.035 204 V CA -0.628 61.424 62.300 -0.414 0.000 0.867 204 V CB 1.347 32.745 31.823 -0.708 0.000 1.004 204 V HN 0.907 nan 8.190 nan 0.000 0.426 205 V N 1.860 121.674 119.914 -0.167 0.000 2.925 205 V HA 1.044 5.164 4.120 -0.000 0.000 0.311 205 V C -0.273 175.823 176.094 0.003 0.000 1.104 205 V CA 0.031 62.321 62.300 -0.017 0.000 0.954 205 V CB 2.011 33.808 31.823 -0.044 0.000 1.022 205 V HN 0.968 nan 8.190 nan 0.000 0.427 206 T N -0.574 114.025 114.554 0.076 0.000 2.591 206 T HA 0.449 4.799 4.350 -0.000 0.000 0.274 206 T C 0.850 175.584 174.700 0.058 0.000 0.945 206 T CA 0.258 62.400 62.100 0.069 0.000 1.087 206 T CB 1.079 70.010 68.868 0.106 0.000 1.416 206 T HN 0.662 nan 8.240 nan 0.000 0.514 207 S N 0.862 116.596 115.700 0.056 0.000 2.428 207 S HA 0.018 4.487 4.470 -0.000 0.000 0.230 207 S C 1.427 176.055 174.600 0.046 0.000 1.014 207 S CA 1.296 59.520 58.200 0.040 0.000 0.957 207 S CB -0.720 62.501 63.200 0.035 0.000 0.784 207 S HN 0.847 nan 8.310 nan 0.000 0.499 208 N N -1.428 117.319 118.700 0.078 0.000 2.160 208 N HA 0.140 4.879 4.740 -0.000 0.000 0.226 208 N C -0.444 175.136 175.510 0.117 0.000 1.256 208 N CA -0.368 52.729 53.050 0.079 0.000 0.890 208 N CB 0.308 38.844 38.487 0.082 0.000 1.116 208 N HN 0.279 nan 8.380 nan 0.000 0.517 209 Y N 1.410 121.707 120.300 -0.005 0.000 2.409 209 Y HA 0.526 5.075 4.550 -0.000 0.000 0.343 209 Y C -1.521 174.353 175.900 -0.044 0.000 0.973 209 Y CA -1.096 56.998 58.100 -0.011 0.000 1.064 209 Y CB 1.695 40.166 38.460 0.019 0.000 1.207 209 Y HN 0.008 nan 8.280 nan 0.000 0.452 210 N N 5.251 123.601 118.700 -0.582 0.000 2.699 210 N HA 0.300 5.040 4.740 -0.000 0.000 0.271 210 N C -2.005 173.179 175.510 -0.545 0.000 1.216 210 N CA -0.491 52.326 53.050 -0.390 0.000 0.844 210 N CB 1.119 39.472 38.487 -0.224 0.000 1.462 210 N HN 0.910 nan 8.380 nan 0.000 0.555 211 R N 1.833 122.043 120.500 -0.485 0.000 2.740 211 R HA 0.569 4.909 4.340 -0.000 0.000 0.273 211 R C -1.331 174.622 176.300 -0.578 0.000 0.998 211 R CA -0.725 55.039 56.100 -0.560 0.000 0.900 211 R CB 1.894 31.813 30.300 -0.635 0.000 1.223 211 R HN 0.510 nan 8.270 nan 0.000 0.466 212 R N 3.051 123.116 120.500 -0.725 0.000 2.686 212 R HA 0.471 4.811 4.340 -0.000 0.000 0.286 212 R C -1.643 174.218 176.300 -0.733 0.000 0.969 212 R CA -0.460 55.329 56.100 -0.518 0.000 0.898 212 R CB 1.069 31.219 30.300 -0.250 0.000 1.183 212 R HN 0.397 nan 8.270 nan 0.000 0.456 213 F N 0.862 120.815 119.950 0.005 0.000 2.529 213 F HA 0.395 4.922 4.527 -0.000 0.000 0.320 213 F C -0.099 175.727 175.800 0.043 0.000 1.118 213 F CA -0.746 57.260 58.000 0.010 0.000 0.915 213 F CB 2.548 41.529 39.000 -0.030 0.000 1.161 213 F HN 0.246 nan 8.300 nan 0.000 0.445 214 T N 3.660 118.344 114.554 0.217 0.000 2.797 214 T HA 0.462 4.812 4.350 -0.000 0.000 0.279 214 T C -2.671 172.133 174.700 0.173 0.000 0.991 214 T CA -1.573 60.619 62.100 0.153 0.000 0.979 214 T CB 1.571 70.501 68.868 0.102 0.000 0.943 214 T HN 0.154 nan 8.240 nan 0.000 0.444 215 P HA 0.250 nan 4.420 nan 0.000 0.271 215 P C -0.602 176.817 177.300 0.199 0.000 1.216 215 P CA -0.323 62.814 63.100 0.062 0.000 0.771 215 P CB 0.510 32.164 31.700 -0.077 0.000 0.864 216 E N 2.533 122.969 120.200 0.393 0.000 2.149 216 E HA 0.307 4.657 4.350 -0.000 0.000 0.255 216 E C -0.640 176.042 176.600 0.137 0.000 0.888 216 E CA -0.643 55.863 56.400 0.177 0.000 0.742 216 E CB 0.655 30.395 29.700 0.067 0.000 1.164 216 E HN 0.275 nan 8.360 nan 0.000 0.422 217 I N 2.983 123.606 120.570 0.087 0.000 2.371 217 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 217 I C 0.035 176.181 176.117 0.048 0.000 1.028 217 I CA 0.044 61.383 61.300 0.065 0.000 1.345 217 I CB 1.213 39.245 38.000 0.054 0.000 1.407 217 I HN 0.552 nan 8.210 nan 0.000 0.501 218 A N 4.571 127.418 122.820 0.046 0.000 2.583 218 A HA 0.573 4.893 4.320 -0.000 0.000 0.298 218 A C -0.925 176.683 177.584 0.039 0.000 1.055 218 A CA -0.778 51.280 52.037 0.035 0.000 0.714 218 A CB 0.716 19.731 19.000 0.025 0.000 1.277 218 A HN 0.467 nan 8.150 nan 0.000 0.406 219 E N 1.032 121.252 120.200 0.034 0.000 2.344 219 E HA 0.491 4.840 4.350 -0.000 0.000 0.270 219 E C -0.026 176.592 176.600 0.030 0.000 1.021 219 E CA 0.552 56.973 56.400 0.036 0.000 0.887 219 E CB 0.310 30.028 29.700 0.030 0.000 0.997 219 E HN 0.476 nan 8.360 nan 0.000 0.429 220 R N 4.149 124.668 120.500 0.033 0.000 2.795 220 R HA 0.463 4.803 4.340 -0.000 0.000 0.275 220 R C -2.347 173.966 176.300 0.020 0.000 0.981 220 R CA -2.222 53.893 56.100 0.025 0.000 0.917 220 R CB 1.048 31.364 30.300 0.027 0.000 1.202 220 R HN 0.414 nan 8.270 nan 0.000 0.469 221 P HA -0.043 nan 4.420 nan 0.000 0.265 221 P C -0.855 176.449 177.300 0.007 0.000 1.187 221 P CA 0.155 63.261 63.100 0.010 0.000 0.766 221 P CB 0.478 32.183 31.700 0.008 0.000 0.820 222 K N 1.470 121.872 120.400 0.004 0.000 2.368 222 K HA 0.328 4.648 4.320 -0.000 0.000 0.282 222 K C -0.579 176.012 176.600 -0.014 0.000 1.035 222 K CA -0.310 55.973 56.287 -0.005 0.000 0.973 222 K CB 0.506 33.005 32.500 -0.001 0.000 0.957 222 K HN 0.175 nan 8.250 nan 0.000 0.474 223 V N 4.354 124.247 119.914 -0.034 0.000 2.531 223 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 223 V C 0.191 176.249 176.094 -0.060 0.000 1.034 223 V CA -0.897 61.382 62.300 -0.036 0.000 0.865 223 V CB 1.431 33.235 31.823 -0.032 0.000 0.995 223 V HN 0.850 nan 8.190 nan 0.000 0.424 224 R N 2.788 123.265 120.500 -0.038 0.000 3.516 224 R HA -0.240 4.099 4.340 -0.000 0.000 0.271 224 R C 0.522 176.798 176.300 -0.040 0.000 1.098 224 R CA 0.892 56.971 56.100 -0.035 0.000 0.732 224 R CB -1.373 28.901 30.300 -0.044 0.000 1.152 224 R HN 1.059 nan 8.270 nan 0.000 0.455 225 D N -1.060 119.323 120.400 -0.028 0.000 3.079 225 D HA -0.157 4.483 4.640 -0.000 0.000 0.214 225 D C -0.630 175.657 176.300 -0.022 0.000 1.145 225 D CA 1.855 55.846 54.000 -0.015 0.000 0.958 225 D CB -0.032 40.768 40.800 0.001 0.000 1.117 225 D HN 0.384 nan 8.370 nan 0.000 0.416 226 Q N -0.615 119.142 119.800 -0.072 0.000 2.307 226 Q HA 0.698 5.038 4.340 -0.000 0.000 0.262 226 Q C 0.717 176.689 176.000 -0.046 0.000 0.961 226 Q CA 0.291 56.036 55.803 -0.096 0.000 0.882 226 Q CB 1.656 30.172 28.738 -0.371 0.000 1.264 226 Q HN 0.183 nan 8.270 nan 0.000 0.446 227 A N 2.243 125.081 122.820 0.030 0.000 2.195 227 A HA 0.302 4.622 4.320 -0.000 0.000 0.210 227 A C 0.974 178.611 177.584 0.089 0.000 1.165 227 A CA 0.765 52.831 52.037 0.049 0.000 0.806 227 A CB 0.147 19.182 19.000 0.058 0.000 0.847 227 A HN 0.642 nan 8.150 nan 0.000 0.482 228 G N -0.662 108.235 108.800 0.161 0.000 2.535 228 G HA2 0.559 4.518 3.960 -0.000 0.000 0.303 228 G HA3 0.559 4.518 3.960 -0.000 0.000 0.303 228 G C -0.266 174.809 174.900 0.292 0.000 1.237 228 G CA -0.588 44.675 45.100 0.271 0.000 0.986 228 G HN 0.188 nan 8.290 nan 0.000 0.494 229 R N -1.008 119.721 120.500 0.383 0.000 2.808 229 R HA 0.556 4.896 4.340 -0.000 0.000 0.272 229 R C -1.251 175.331 176.300 0.470 0.000 0.995 229 R CA -0.865 55.464 56.100 0.382 0.000 0.917 229 R CB 2.138 32.538 30.300 0.166 0.000 1.217 229 R HN 0.565 nan 8.270 nan 0.000 0.471 230 M N 1.888 121.700 119.600 0.353 0.000 2.213 230 M HA 0.376 4.856 4.480 -0.000 0.000 0.286 230 M C -1.542 174.570 176.300 -0.312 0.000 1.008 230 M CA -0.596 54.701 55.300 -0.006 0.000 0.937 230 M CB 1.724 34.233 32.600 -0.152 0.000 1.600 230 M HN 0.343 nan 8.290 nan 0.000 0.450 231 N N 3.423 121.949 118.700 -0.290 0.000 2.456 231 N HA 0.422 5.162 4.740 -0.000 0.000 0.288 231 N C -1.851 173.181 175.510 -0.797 0.000 1.059 231 N CA -0.029 52.786 53.050 -0.392 0.000 0.946 231 N CB 0.980 39.404 38.487 -0.105 0.000 1.150 231 N HN 0.438 nan 8.380 nan 0.000 0.479 232 Y N 1.431 121.310 120.300 -0.702 0.000 2.360 232 Y HA 0.450 5.000 4.550 -0.000 0.000 0.337 232 Y C -0.380 174.837 175.900 -1.140 0.000 1.039 232 Y CA -0.643 56.916 58.100 -0.901 0.000 1.109 232 Y CB 0.843 38.578 38.460 -1.208 0.000 1.201 232 Y HN 0.391 nan 8.280 nan 0.000 0.458 233 Y N 1.621 121.418 120.300 -0.839 0.000 2.602 233 Y HA 0.586 5.135 4.550 -0.000 0.000 0.342 233 Y C -0.554 174.739 175.900 -1.012 0.000 1.029 233 Y CA -1.794 55.765 58.100 -0.902 0.000 1.080 233 Y CB 1.981 39.760 38.460 -1.134 0.000 1.284 233 Y HN 0.689 nan 8.280 nan 0.000 0.485 234 W N -0.566 120.405 121.300 -0.548 0.000 3.074 234 W HA 0.754 5.414 4.660 -0.000 0.000 0.332 234 W C -1.904 174.599 176.519 -0.027 0.000 1.253 234 W CA -1.053 56.146 57.345 -0.244 0.000 1.180 234 W CB 1.515 30.979 29.460 0.007 0.000 1.445 234 W HN 0.626 nan 8.180 nan 0.000 0.573 235 T N 0.894 115.582 114.554 0.223 0.000 2.802 235 T HA 0.551 4.901 4.350 -0.000 0.000 0.311 235 T C -1.822 173.051 174.700 0.289 0.000 1.405 235 T CA -0.657 61.431 62.100 -0.021 0.000 1.016 235 T CB 1.415 70.038 68.868 -0.409 0.000 1.352 235 T HN 0.451 nan 8.240 nan 0.000 0.498 236 L N 3.419 124.787 121.223 0.240 0.000 2.280 236 L HA 0.568 4.907 4.340 -0.000 0.000 0.287 236 L C -0.600 176.387 176.870 0.195 0.000 1.023 236 L CA -0.995 54.008 54.840 0.271 0.000 0.819 236 L CB 1.380 43.609 42.059 0.284 0.000 1.212 236 L HN 0.456 nan 8.230 nan 0.000 0.420 237 L N 5.209 126.556 121.223 0.206 0.000 2.278 237 L HA 0.287 4.626 4.340 -0.000 0.000 0.287 237 L C 0.210 177.174 176.870 0.157 0.000 1.072 237 L CA 0.053 54.999 54.840 0.178 0.000 0.819 237 L CB 0.390 42.583 42.059 0.223 0.000 1.176 237 L HN 0.422 nan 8.230 nan 0.000 0.435 238 K N 5.651 126.123 120.400 0.120 0.000 2.276 238 K HA 0.195 4.515 4.320 -0.000 0.000 0.259 238 K C -2.259 174.386 176.600 0.075 0.000 1.001 238 K CA -1.405 54.939 56.287 0.096 0.000 0.927 238 K CB -0.050 32.496 32.500 0.077 0.000 0.969 238 K HN 0.448 nan 8.250 nan 0.000 0.490 239 P HA -0.074 nan 4.420 nan 0.000 0.264 239 P C 0.505 177.812 177.300 0.011 0.000 1.193 239 P CA 1.001 64.122 63.100 0.036 0.000 0.763 239 P CB 0.534 32.253 31.700 0.032 0.000 0.810 240 G N 1.931 110.720 108.800 -0.019 0.000 2.267 240 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 240 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 240 G C 0.385 175.260 174.900 -0.041 0.000 0.998 240 G CA 0.216 45.293 45.100 -0.038 0.000 0.620 240 G HN 0.592 nan 8.290 nan 0.000 0.529 241 D N 0.532 120.922 120.400 -0.017 0.000 2.377 241 D HA 0.627 5.267 4.640 -0.000 0.000 0.245 241 D C 0.327 176.607 176.300 -0.035 0.000 1.196 241 D CA 0.604 54.600 54.000 -0.006 0.000 0.962 241 D CB 0.820 41.640 40.800 0.032 0.000 1.127 241 D HN 0.074 nan 8.370 nan 0.000 0.471 242 T N 1.250 115.797 114.554 -0.013 0.000 2.841 242 T HA 0.469 4.819 4.350 -0.000 0.000 0.283 242 T C -0.383 174.345 174.700 0.047 0.000 1.000 242 T CA -0.544 61.548 62.100 -0.014 0.000 0.977 242 T CB 0.845 69.703 68.868 -0.017 0.000 0.979 242 T HN 0.315 nan 8.240 nan 0.000 0.446 243 I N 3.685 124.321 120.570 0.109 0.000 2.404 243 I HA 0.600 4.769 4.170 -0.000 0.000 0.293 243 I C -1.291 174.925 176.117 0.165 0.000 0.992 243 I CA -1.181 60.186 61.300 0.113 0.000 1.149 243 I CB 0.684 38.790 38.000 0.177 0.000 1.315 243 I HN 0.606 nan 8.210 nan 0.000 0.446 244 I N 7.474 128.061 120.570 0.028 0.000 2.406 244 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 244 I C -1.171 174.897 176.117 -0.081 0.000 0.999 244 I CA -0.480 60.868 61.300 0.080 0.000 1.124 244 I CB 1.544 39.571 38.000 0.045 0.000 1.289 244 I HN 0.396 nan 8.210 nan 0.000 0.441 245 F N 4.358 124.328 119.950 0.032 0.000 2.436 245 F HA 0.470 4.997 4.527 -0.000 0.000 0.340 245 F C 0.303 176.085 175.800 -0.030 0.000 1.113 245 F CA -0.466 57.501 58.000 -0.056 0.000 1.022 245 F CB 1.525 40.463 39.000 -0.103 0.000 1.128 245 F HN 0.412 nan 8.300 nan 0.000 0.466 246 E N 2.459 122.719 120.200 0.099 0.000 2.292 246 E HA 0.827 5.177 4.350 -0.000 0.000 0.272 246 E C -1.769 174.817 176.600 -0.023 0.000 0.881 246 E CA -0.773 55.670 56.400 0.071 0.000 0.754 246 E CB 1.965 31.730 29.700 0.108 0.000 1.201 246 E HN 0.770 nan 8.360 nan 0.000 0.425 247 A N 3.209 125.958 122.820 -0.119 0.000 2.597 247 A HA 0.382 4.701 4.320 -0.000 0.000 0.292 247 A C -1.280 176.164 177.584 -0.232 0.000 1.057 247 A CA -0.695 51.156 52.037 -0.310 0.000 0.674 247 A CB 1.215 20.093 19.000 -0.203 0.000 1.278 247 A HN 0.716 nan 8.150 nan 0.000 0.416 248 N N 0.310 118.769 118.700 -0.401 0.000 2.365 248 N HA 0.485 5.225 4.740 -0.000 0.000 0.257 248 N C 0.056 175.254 175.510 -0.520 0.000 1.287 248 N CA 0.531 53.486 53.050 -0.159 0.000 0.882 248 N CB 1.081 39.455 38.487 -0.189 0.000 1.250 248 N HN 2.041 nan 8.380 nan 0.000 0.507 249 G N 0.136 108.465 108.800 -0.785 0.000 2.345 249 G HA2 0.088 4.048 3.960 -0.000 0.000 0.310 249 G HA3 0.088 4.048 3.960 -0.000 0.000 0.310 249 G C -0.522 173.768 174.900 -1.018 0.000 1.476 249 G CA -0.473 43.833 45.100 -1.323 0.000 0.978 249 G HN 0.055 nan 8.290 nan 0.000 0.656 250 N N -2.244 115.470 118.700 -1.642 0.000 2.815 250 N HA -0.206 4.534 4.740 -0.000 0.000 0.247 250 N C 0.416 175.592 175.510 -0.557 0.000 1.030 250 N CA 1.358 53.745 53.050 -1.106 0.000 0.881 250 N CB -0.617 37.425 38.487 -0.742 0.000 1.134 250 N HN 1.017 nan 8.380 nan 0.000 0.582 251 L N 2.158 123.123 121.223 -0.429 0.000 2.290 251 L HA 0.361 4.701 4.340 -0.000 0.000 0.284 251 L C 0.041 176.746 176.870 -0.275 0.000 1.078 251 L CA -0.135 54.530 54.840 -0.291 0.000 0.815 251 L CB 0.557 42.462 42.059 -0.257 0.000 1.162 251 L HN -0.013 nan 8.230 nan 0.000 0.435 252 I N 6.411 126.838 120.570 -0.238 0.000 2.313 252 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 252 I C 0.755 176.806 176.117 -0.110 0.000 1.091 252 I CA -0.306 60.872 61.300 -0.203 0.000 1.216 252 I CB 0.089 37.971 38.000 -0.197 0.000 1.434 252 I HN 0.781 nan 8.210 nan 0.000 0.487 253 A N 9.256 131.923 122.820 -0.254 0.000 2.466 253 A HA 0.481 4.801 4.320 -0.000 0.000 0.238 253 A C -2.308 175.211 177.584 -0.109 0.000 1.074 253 A CA -0.709 51.123 52.037 -0.342 0.000 0.774 253 A CB -0.379 18.174 19.000 -0.744 0.000 1.015 253 A HN 0.391 nan 8.150 nan 0.000 0.498 254 P HA 0.316 nan 4.420 nan 0.000 0.279 254 P C 0.322 177.698 177.300 0.127 0.000 1.239 254 P CA -0.208 62.920 63.100 0.047 0.000 0.789 254 P CB 1.106 32.831 31.700 0.042 0.000 0.933 255 M N 2.229 121.865 119.600 0.061 0.000 2.971 255 M HA 0.236 4.716 4.480 -0.000 0.000 0.238 255 M C -0.599 175.503 176.300 -0.330 0.000 1.582 255 M CA 0.713 56.018 55.300 0.009 0.000 1.223 255 M CB 0.593 33.283 32.600 0.150 0.000 1.238 255 M HN 0.120 nan 8.290 nan 0.000 0.568 256 Y N 0.598 120.729 120.300 -0.281 0.000 2.409 256 Y HA 0.734 5.284 4.550 -0.000 0.000 0.339 256 Y C -0.133 175.302 175.900 -0.775 0.000 1.033 256 Y CA -0.745 57.023 58.100 -0.553 0.000 1.094 256 Y CB 1.673 39.830 38.460 -0.504 0.000 1.210 256 Y HN 0.253 nan 8.280 nan 0.000 0.456 257 A N 2.002 124.189 122.820 -1.054 0.000 2.483 257 A HA 0.910 5.230 4.320 -0.000 0.000 0.286 257 A C -2.040 174.836 177.584 -1.180 0.000 1.207 257 A CA -0.704 50.732 52.037 -1.002 0.000 0.764 257 A CB 1.037 19.539 19.000 -0.830 0.000 1.341 257 A HN 0.513 nan 8.150 nan 0.000 0.428 258 F N -0.213 119.560 119.950 -0.295 0.000 2.518 258 F HA 0.638 5.165 4.527 -0.000 0.000 0.323 258 F C 0.557 176.442 175.800 0.142 0.000 1.129 258 F CA -0.633 57.253 58.000 -0.190 0.000 0.920 258 F CB 2.072 40.711 39.000 -0.601 0.000 1.160 258 F HN 0.644 nan 8.300 nan 0.000 0.440 259 A N 5.194 128.286 122.820 0.452 0.000 2.279 259 A HA 0.705 5.025 4.320 -0.000 0.000 0.306 259 A C -0.514 177.261 177.584 0.318 0.000 1.300 259 A CA -0.475 51.766 52.037 0.339 0.000 0.925 259 A CB -0.125 18.984 19.000 0.182 0.000 1.152 259 A HN 0.802 nan 8.150 nan 0.000 0.544 260 L N 2.478 123.866 121.223 0.275 0.000 2.334 260 L HA 0.640 4.980 4.340 -0.000 0.000 0.277 260 L C 0.059 177.011 176.870 0.137 0.000 1.075 260 L CA -0.764 54.225 54.840 0.250 0.000 0.804 260 L CB 0.929 43.118 42.059 0.216 0.000 1.174 260 L HN 0.614 nan 8.230 nan 0.000 0.438 261 R N 2.149 122.696 120.500 0.078 0.000 2.534 261 R HA 0.508 4.847 4.340 -0.000 0.000 0.301 261 R C -0.830 175.427 176.300 -0.071 0.000 0.961 261 R CA -0.768 55.330 56.100 -0.004 0.000 0.871 261 R CB 1.402 31.684 30.300 -0.030 0.000 1.170 261 R HN 0.380 nan 8.270 nan 0.000 0.446 262 R N 0.808 121.250 120.500 -0.096 0.000 2.536 262 R HA 0.761 5.101 4.340 -0.000 0.000 0.279 262 R C 0.189 176.320 176.300 -0.282 0.000 1.001 262 R CA -0.702 55.288 56.100 -0.183 0.000 1.027 262 R CB 1.751 31.933 30.300 -0.196 0.000 1.096 262 R HN 0.822 nan 8.270 nan 0.000 0.502 263 G N 0.708 109.279 108.800 -0.381 0.000 2.727 263 G HA2 0.673 4.633 3.960 -0.000 0.000 0.289 263 G HA3 0.673 4.633 3.960 -0.000 0.000 0.289 263 G C -1.575 172.998 174.900 -0.545 0.000 1.418 263 G CA -0.544 44.320 45.100 -0.395 0.000 0.818 263 G HN 0.270 nan 8.290 nan 0.000 0.486 264 F N -1.055 118.886 119.950 -0.015 0.000 2.579 264 F HA 0.644 5.171 4.527 -0.000 0.000 0.324 264 F C 1.087 176.889 175.800 0.003 0.000 1.058 264 F CA 0.155 58.154 58.000 -0.001 0.000 0.944 264 F CB 2.401 41.401 39.000 -0.000 0.000 1.245 264 F HN 1.129 nan 8.300 nan 0.000 0.477 265 G N 0.661 109.585 108.800 0.206 0.000 2.157 265 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 265 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 265 G C 0.104 175.057 174.900 0.088 0.000 0.979 265 G CA 0.265 45.436 45.100 0.119 0.000 0.650 265 G HN 0.856 nan 8.290 nan 0.000 0.529 266 S N -0.720 115.035 115.700 0.091 0.000 2.730 266 S HA 0.939 5.409 4.470 -0.000 0.000 0.284 266 S C 0.453 175.112 174.600 0.098 0.000 1.153 266 S CA 0.903 59.175 58.200 0.120 0.000 0.995 266 S CB 1.787 65.068 63.200 0.135 0.000 1.058 266 S HN 2.041 nan 8.310 nan 0.000 0.552 267 G N 0.242 109.117 108.800 0.125 0.000 2.328 267 G HA2 0.402 4.362 3.960 -0.000 0.000 0.295 267 G HA3 0.402 4.362 3.960 -0.000 0.000 0.295 267 G C -1.933 173.008 174.900 0.069 0.000 1.413 267 G CA -0.843 44.299 45.100 0.069 0.000 0.817 267 G HN 0.753 nan 8.290 nan 0.000 0.546 268 I N 1.177 121.753 120.570 0.010 0.000 2.377 268 I HA 0.593 4.763 4.170 -0.000 0.000 0.293 268 I C 0.344 176.441 176.117 -0.033 0.000 0.987 268 I CA -0.827 60.460 61.300 -0.020 0.000 1.185 268 I CB 1.543 39.505 38.000 -0.064 0.000 1.341 268 I HN 0.632 nan 8.210 nan 0.000 0.455 269 I N 1.343 121.895 120.570 -0.029 0.000 3.042 269 I HA 0.651 4.821 4.170 -0.000 0.000 0.310 269 I C -0.806 175.273 176.117 -0.063 0.000 1.117 269 I CA -0.506 60.757 61.300 -0.061 0.000 1.003 269 I CB 2.561 40.503 38.000 -0.096 0.000 1.228 269 I HN 0.288 nan 8.210 nan 0.000 0.443 270 T N 2.526 117.034 114.554 -0.077 0.000 2.786 270 T HA 0.510 4.860 4.350 -0.000 0.000 0.283 270 T C -0.509 174.142 174.700 -0.082 0.000 0.992 270 T CA -0.445 61.614 62.100 -0.068 0.000 0.954 270 T CB 1.058 69.896 68.868 -0.051 0.000 0.934 270 T HN 0.681 nan 8.240 nan 0.000 0.440 271 S N 1.920 117.579 115.700 -0.068 0.000 2.549 271 S HA 0.480 4.950 4.470 -0.000 0.000 0.280 271 S C 0.271 174.845 174.600 -0.044 0.000 1.109 271 S CA -0.702 57.457 58.200 -0.068 0.000 0.905 271 S CB 1.529 64.691 63.200 -0.062 0.000 1.081 271 S HN 0.623 nan 8.310 nan 0.000 0.477 272 N N 1.774 120.453 118.700 -0.034 0.000 2.205 272 N HA 0.381 5.121 4.740 -0.000 0.000 0.201 272 N C 0.200 175.708 175.510 -0.004 0.000 1.128 272 N CA 0.314 53.354 53.050 -0.018 0.000 0.867 272 N CB 0.493 38.974 38.487 -0.010 0.000 0.996 272 N HN 0.699 nan 8.380 nan 0.000 0.503 273 A N -0.550 122.269 122.820 -0.002 0.000 2.296 273 A HA 0.618 4.938 4.320 -0.000 0.000 0.264 273 A C 0.099 177.706 177.584 0.038 0.000 1.097 273 A CA -0.309 51.744 52.037 0.028 0.000 0.811 273 A CB 0.385 19.402 19.000 0.029 0.000 1.072 273 A HN 0.247 nan 8.150 nan 0.000 0.495 274 S N -0.045 115.706 115.700 0.084 0.000 2.549 274 S HA 0.498 4.968 4.470 -0.000 0.000 0.297 274 S C -0.056 174.608 174.600 0.107 0.000 1.115 274 S CA -0.479 57.759 58.200 0.063 0.000 1.059 274 S CB 1.167 64.393 63.200 0.043 0.000 1.046 274 S HN 0.714 nan 8.310 nan 0.000 0.506 275 M N 3.635 123.229 119.600 -0.010 0.000 2.238 275 M HA 0.238 4.718 4.480 -0.000 0.000 0.347 275 M C -0.639 175.597 176.300 -0.105 0.000 1.173 275 M CA 0.914 56.208 55.300 -0.010 0.000 1.147 275 M CB -0.001 32.559 32.600 -0.068 0.000 1.547 275 M HN 0.649 nan 8.290 nan 0.000 0.455 276 H N 2.020 121.092 119.070 0.004 0.000 2.985 276 H HA 0.294 4.850 4.556 -0.000 0.000 0.360 276 H C -0.891 174.441 175.328 0.007 0.000 1.221 276 H CA -0.791 55.260 56.048 0.006 0.000 1.121 276 H CB 1.515 31.284 29.762 0.012 0.000 1.854 276 H HN 0.550 nan 8.280 nan 0.000 0.551 277 E N 2.146 122.422 120.200 0.128 0.000 1.972 277 E HA 0.171 4.521 4.350 -0.000 0.000 0.292 277 E C -0.309 176.338 176.600 0.079 0.000 1.193 277 E CA -0.070 56.375 56.400 0.074 0.000 1.228 277 E CB -0.661 29.067 29.700 0.047 0.000 1.167 277 E HN 0.381 nan 8.360 nan 0.000 0.479 278 c N 0.351 119.002 118.600 0.084 0.000 2.889 278 c HA 0.702 5.272 4.570 -0.000 0.000 0.307 278 c C -0.027 174.099 174.090 0.059 0.000 1.251 278 c CA -1.317 55.050 56.329 0.063 0.000 1.593 278 c CB 1.198 43.744 42.510 0.060 0.000 2.104 278 c HN 0.390 nan 8.230 nan 0.000 0.476 279 N N 0.011 118.739 118.700 0.046 0.000 2.284 279 N HA 0.779 5.519 4.740 -0.000 0.000 0.300 279 N C -0.939 174.596 175.510 0.041 0.000 1.047 279 N CA 0.311 53.388 53.050 0.046 0.000 0.821 279 N CB 2.204 40.713 38.487 0.036 0.000 1.337 279 N HN 1.056 nan 8.380 nan 0.000 0.482 280 T N 0.676 115.258 114.554 0.046 0.000 2.843 280 T HA 0.412 4.761 4.350 -0.000 0.000 0.302 280 T C -0.158 174.558 174.700 0.028 0.000 1.232 280 T CA -0.446 61.674 62.100 0.033 0.000 1.009 280 T CB 0.942 69.828 68.868 0.029 0.000 1.254 280 T HN 0.496 nan 8.240 nan 0.000 0.504 281 K N 0.206 120.614 120.400 0.014 0.000 2.355 281 K HA 0.311 4.631 4.320 -0.000 0.000 0.198 281 K C -0.072 176.523 176.600 -0.009 0.000 1.039 281 K CA -0.050 56.242 56.287 0.008 0.000 1.075 281 K CB 0.615 33.118 32.500 0.005 0.000 0.870 281 K HN 0.453 nan 8.250 nan 0.000 0.540 282 c N 1.613 120.203 118.600 -0.017 0.000 2.505 282 c HA 0.414 4.983 4.570 -0.000 0.000 0.342 282 c C -1.557 172.492 174.090 -0.068 0.000 1.121 282 c CA -0.531 55.773 56.329 -0.042 0.000 1.306 282 c CB 0.869 43.366 42.510 -0.022 0.000 1.897 282 c HN 0.313 nan 8.230 nan 0.000 0.446 283 Q N 3.217 122.931 119.800 -0.143 0.000 2.353 283 Q HA 0.789 5.128 4.340 -0.000 0.000 0.268 283 Q C -0.097 175.760 176.000 -0.238 0.000 1.045 283 Q CA 0.040 55.722 55.803 -0.202 0.000 0.811 283 Q CB 2.031 30.551 28.738 -0.363 0.000 1.305 283 Q HN 0.924 nan 8.270 nan 0.000 0.447 284 T N -0.000 114.422 114.554 -0.219 0.000 2.930 284 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 284 T C -2.134 172.364 174.700 -0.337 0.000 1.052 284 T CA -2.137 59.795 62.100 -0.280 0.000 1.017 284 T CB 1.467 70.193 68.868 -0.237 0.000 1.137 284 T HN 0.422 nan 8.240 nan 0.000 0.511 285 P HA 0.133 nan 4.420 nan 0.000 0.225 285 P C 1.124 178.245 177.300 -0.299 0.000 1.148 285 P CA 0.688 63.544 63.100 -0.407 0.000 0.779 285 P CB 0.003 31.351 31.700 -0.586 0.000 0.780 286 L N -3.302 117.713 121.223 -0.347 0.000 2.408 286 L HA 0.373 4.713 4.340 -0.000 0.000 0.215 286 L C 1.177 177.874 176.870 -0.288 0.000 1.081 286 L CA 0.223 54.876 54.840 -0.311 0.000 0.840 286 L CB -0.155 41.638 42.059 -0.443 0.000 1.002 286 L HN 0.021 nan 8.230 nan 0.000 0.468 287 G N -0.736 107.903 108.800 -0.268 0.000 2.316 287 G HA2 0.486 4.445 3.960 -0.000 0.000 0.296 287 G HA3 0.486 4.445 3.960 -0.000 0.000 0.296 287 G C -1.840 173.042 174.900 -0.030 0.000 1.399 287 G CA -0.201 44.884 45.100 -0.025 0.000 0.833 287 G HN 0.019 nan 8.290 nan 0.000 0.565 288 A N -0.552 122.295 122.820 0.044 0.000 2.302 288 A HA 0.838 5.158 4.320 -0.000 0.000 0.285 288 A C -0.052 177.569 177.584 0.061 0.000 1.105 288 A CA -0.394 51.657 52.037 0.024 0.000 0.816 288 A CB 0.435 19.452 19.000 0.029 0.000 1.067 288 A HN 0.810 nan 8.150 nan 0.000 0.489 289 I N 1.269 121.860 120.570 0.036 0.000 2.474 289 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 289 I C -0.496 175.640 176.117 0.031 0.000 1.005 289 I CA -0.567 60.764 61.300 0.051 0.000 1.113 289 I CB 2.072 40.100 38.000 0.047 0.000 1.289 289 I HN 0.708 nan 8.210 nan 0.000 0.436 290 N N 4.397 123.116 118.700 0.031 0.000 2.626 290 N HA 0.433 5.173 4.740 -0.000 0.000 0.249 290 N C -1.411 174.111 175.510 0.020 0.000 1.021 290 N CA -0.079 52.983 53.050 0.020 0.000 0.886 290 N CB 1.179 39.675 38.487 0.016 0.000 1.149 290 N HN 0.617 nan 8.380 nan 0.000 0.517 291 S N 1.292 117.002 115.700 0.017 0.000 2.565 291 S HA 0.505 4.975 4.470 -0.000 0.000 0.269 291 S C -0.432 174.171 174.600 0.006 0.000 1.153 291 S CA -0.536 57.673 58.200 0.016 0.000 0.835 291 S CB 0.890 64.106 63.200 0.027 0.000 1.122 291 S HN 0.260 nan 8.310 nan 0.000 0.462 292 S N 1.688 117.390 115.700 0.003 0.000 2.559 292 S HA 0.369 4.839 4.470 -0.000 0.000 0.226 292 S C 0.202 174.794 174.600 -0.014 0.000 1.000 292 S CA -0.391 57.804 58.200 -0.008 0.000 0.948 292 S CB -0.197 62.999 63.200 -0.007 0.000 0.870 292 S HN 0.579 nan 8.310 nan 0.000 0.497 293 L N 3.235 124.457 121.223 -0.001 0.000 2.461 293 L HA 0.171 4.510 4.340 -0.000 0.000 0.272 293 L C -0.991 175.849 176.870 -0.049 0.000 1.197 293 L CA -1.348 53.493 54.840 0.001 0.000 0.836 293 L CB 0.184 42.268 42.059 0.042 0.000 1.105 293 L HN 0.007 nan 8.230 nan 0.000 0.477 294 P HA -0.107 nan 4.420 nan 0.000 0.221 294 P C -0.404 176.604 177.300 -0.486 0.000 1.150 294 P CA 1.338 64.216 63.100 -0.369 0.000 0.800 294 P CB 0.223 31.588 31.700 -0.558 0.000 0.787 295 Y N -0.138 120.164 120.300 0.003 0.000 2.598 295 Y HA 0.538 5.088 4.550 -0.000 0.000 0.340 295 Y C 0.463 176.371 175.900 0.015 0.000 1.038 295 Y CA -1.043 57.057 58.100 0.000 0.000 1.100 295 Y CB 1.500 39.944 38.460 -0.026 0.000 1.281 295 Y HN -0.162 nan 8.280 nan 0.000 0.488 296 Q N 0.000 119.921 119.800 0.201 0.000 2.377 296 Q HA 0.438 4.778 4.340 -0.000 0.000 0.279 296 Q C -1.258 174.827 176.000 0.141 0.000 1.049 296 Q CA -0.969 54.931 55.803 0.161 0.000 0.825 296 Q CB 1.666 30.506 28.738 0.169 0.000 1.401 296 Q HN 0.573 nan 8.270 nan 0.000 0.404 297 N N 1.718 120.495 118.700 0.128 0.000 2.291 297 N HA 0.217 4.957 4.740 -0.000 0.000 0.244 297 N C -0.201 175.498 175.510 0.315 0.000 1.216 297 N CA -0.185 52.917 53.050 0.088 0.000 0.879 297 N CB 0.093 38.565 38.487 -0.024 0.000 1.167 297 N HN 0.747 nan 8.380 nan 0.000 0.515 298 I N -0.638 120.128 120.570 0.327 0.000 2.206 298 I HA -0.013 4.157 4.170 -0.000 0.000 0.239 298 I C 0.444 176.672 176.117 0.186 0.000 1.078 298 I CA 0.960 62.401 61.300 0.236 0.000 1.367 298 I CB -0.070 38.030 38.000 0.167 0.000 1.078 298 I HN 0.295 nan 8.210 nan 0.000 0.413 299 H N -0.273 118.766 119.070 -0.052 0.000 3.094 299 H HA 0.159 4.714 4.556 -0.000 0.000 0.346 299 H C -2.287 172.538 175.328 -0.837 0.000 1.238 299 H CA -1.108 54.678 56.048 -0.436 0.000 1.209 299 H CB 2.583 32.181 29.762 -0.273 0.000 1.911 299 H HN -0.242 nan 8.280 nan 0.000 0.540 300 P HA -0.041 nan 4.420 nan 0.000 0.222 300 P C 0.281 177.490 177.300 -0.151 0.000 1.153 300 P CA 0.315 62.939 63.100 -0.793 0.000 0.798 300 P CB 0.879 32.163 31.700 -0.694 0.000 0.796 301 V N 1.955 121.970 119.914 0.168 0.000 2.432 301 V HA 0.287 4.406 4.120 -0.000 0.000 0.271 301 V C 0.659 176.713 176.094 -0.066 0.000 1.046 301 V CA 0.257 62.581 62.300 0.039 0.000 0.945 301 V CB 0.640 32.454 31.823 -0.016 0.000 0.992 301 V HN 0.263 nan 8.190 nan 0.000 0.471 302 T N 3.582 118.089 114.554 -0.080 0.000 2.933 302 T HA 0.704 5.054 4.350 -0.000 0.000 0.305 302 T C -1.096 173.530 174.700 -0.124 0.000 1.092 302 T CA -0.736 61.300 62.100 -0.106 0.000 1.008 302 T CB 1.870 70.708 68.868 -0.051 0.000 1.102 302 T HN 0.212 nan 8.240 nan 0.000 0.469 303 I N 2.305 122.764 120.570 -0.185 0.000 2.406 303 I HA 0.743 4.913 4.170 -0.000 0.000 0.290 303 I C 1.138 177.176 176.117 -0.132 0.000 0.999 303 I CA 0.447 61.633 61.300 -0.190 0.000 1.124 303 I CB 0.680 38.441 38.000 -0.398 0.000 1.289 303 I HN 1.337 nan 8.210 nan 0.000 0.441 304 G N 7.090 115.853 108.800 -0.062 0.000 2.443 304 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.209 304 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.209 304 G C -0.667 174.221 174.900 -0.021 0.000 1.176 304 G CA -0.680 44.400 45.100 -0.032 0.000 1.074 304 G HN 0.549 nan 8.290 nan 0.000 0.577 305 E N 0.291 120.480 120.200 -0.018 0.000 2.149 305 E HA 0.540 4.889 4.350 -0.000 0.000 0.255 305 E C -0.532 176.059 176.600 -0.016 0.000 0.888 305 E CA -0.500 55.891 56.400 -0.015 0.000 0.742 305 E CB 1.128 30.820 29.700 -0.013 0.000 1.164 305 E HN 0.666 nan 8.360 nan 0.000 0.422 306 c N 2.568 121.160 118.600 -0.013 0.000 2.822 306 c HA 0.620 5.189 4.570 -0.000 0.000 0.341 306 c C -2.136 171.953 174.090 -0.003 0.000 1.301 306 c CA -1.573 54.754 56.329 -0.005 0.000 1.706 306 c CB 0.923 43.433 42.510 0.000 0.000 2.178 306 c HN 0.578 nan 8.230 nan 0.000 0.481 307 P HA 0.356 nan 4.420 nan 0.000 0.276 307 P C -1.096 176.226 177.300 0.036 0.000 1.244 307 P CA -0.514 62.584 63.100 -0.003 0.000 0.801 307 P CB 0.454 32.169 31.700 0.025 0.000 1.006 308 K N 1.538 121.941 120.400 0.007 0.000 2.412 308 K HA 0.068 4.387 4.320 -0.000 0.000 0.281 308 K C -0.702 176.009 176.600 0.186 0.000 1.027 308 K CA -0.211 56.126 56.287 0.083 0.000 0.989 308 K CB -0.143 32.388 32.500 0.052 0.000 0.935 308 K HN 0.335 nan 8.250 nan 0.000 0.475 309 Y N 4.002 124.343 120.300 0.068 0.000 2.346 309 Y HA 0.407 4.957 4.550 -0.000 0.000 0.330 309 Y C -0.820 175.125 175.900 0.074 0.000 1.178 309 Y CA -0.072 58.066 58.100 0.064 0.000 1.331 309 Y CB 0.770 39.247 38.460 0.029 0.000 1.253 309 Y HN 0.334 nan 8.280 nan 0.000 0.529 310 V N 7.086 126.551 119.914 -0.748 0.000 3.087 310 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 310 V C 0.267 175.871 176.094 -0.817 0.000 1.187 310 V CA -1.066 60.888 62.300 -0.577 0.000 0.999 310 V CB 2.373 34.039 31.823 -0.261 0.000 1.049 310 V HN 0.826 nan 8.190 nan 0.000 0.431 311 R N 0.491 120.696 120.500 -0.492 0.000 2.299 311 R HA 0.123 4.463 4.340 -0.000 0.000 0.197 311 R C 0.673 176.847 176.300 -0.210 0.000 0.971 311 R CA 0.068 55.974 56.100 -0.323 0.000 1.030 311 R CB 0.096 30.299 30.300 -0.162 0.000 0.932 311 R HN 0.654 nan 8.270 nan 0.000 0.477 312 S N 0.599 116.168 115.700 -0.218 0.000 2.558 312 S HA 0.033 4.503 4.470 -0.000 0.000 0.287 312 S C 1.100 175.632 174.600 -0.113 0.000 1.321 312 S CA 0.036 58.139 58.200 -0.160 0.000 1.048 312 S CB 1.417 64.499 63.200 -0.197 0.000 0.844 312 S HN 0.377 nan 8.310 nan 0.000 0.512 313 A N 2.273 125.045 122.820 -0.080 0.000 2.063 313 A HA 0.272 4.592 4.320 -0.000 0.000 0.211 313 A C 0.765 178.323 177.584 -0.043 0.000 1.177 313 A CA 0.544 52.552 52.037 -0.048 0.000 0.759 313 A CB 0.137 19.116 19.000 -0.036 0.000 0.857 313 A HN 0.676 nan 8.150 nan 0.000 0.468 314 K N -0.355 120.009 120.400 -0.059 0.000 2.543 314 K HA 0.622 4.942 4.320 -0.000 0.000 0.255 314 K C -2.197 174.358 176.600 -0.075 0.000 0.934 314 K CA -0.506 55.750 56.287 -0.051 0.000 0.810 314 K CB 1.278 33.755 32.500 -0.037 0.000 1.315 314 K HN 0.131 nan 8.250 nan 0.000 0.433 315 L N 4.654 125.839 121.223 -0.064 0.000 2.514 315 L HA 0.421 4.761 4.340 -0.000 0.000 0.257 315 L C -0.860 175.993 176.870 -0.028 0.000 1.101 315 L CA -0.518 54.273 54.840 -0.082 0.000 0.911 315 L CB 1.616 43.584 42.059 -0.152 0.000 1.162 315 L HN 0.540 nan 8.230 nan 0.000 0.477 316 R N 3.180 123.668 120.500 -0.021 0.000 2.480 316 R HA 0.624 4.964 4.340 -0.000 0.000 0.306 316 R C -1.099 175.202 176.300 0.002 0.000 0.958 316 R CA -0.572 55.528 56.100 -0.000 0.000 0.861 316 R CB 2.004 32.304 30.300 -0.000 0.000 1.171 316 R HN 0.459 nan 8.270 nan 0.000 0.445 317 M N 5.347 124.956 119.600 0.016 0.000 2.180 317 M HA 0.213 4.693 4.480 -0.000 0.000 0.350 317 M C -0.643 175.670 176.300 0.021 0.000 1.125 317 M CA -0.760 54.550 55.300 0.017 0.000 1.031 317 M CB 1.704 34.320 32.600 0.027 0.000 1.623 317 M HN 0.488 nan 8.290 nan 0.000 0.451 318 V N 5.457 125.381 119.914 0.017 0.000 2.686 318 V HA 0.273 4.393 4.120 -0.000 0.000 0.295 318 V C 0.793 176.904 176.094 0.029 0.000 1.055 318 V CA 0.796 63.111 62.300 0.026 0.000 1.050 318 V CB 1.432 33.267 31.823 0.019 0.000 0.984 318 V HN 1.095 nan 8.190 nan 0.000 0.482 319 T N 2.551 117.133 114.554 0.046 0.000 3.019 319 T HA 0.386 4.736 4.350 -0.000 0.000 0.247 319 T C 0.962 175.683 174.700 0.034 0.000 0.992 319 T CA 0.471 62.590 62.100 0.031 0.000 1.036 319 T CB -0.063 68.822 68.868 0.028 0.000 1.063 319 T HN 0.978 nan 8.240 nan 0.000 0.476 320 G N 2.091 110.951 108.800 0.100 0.000 2.531 320 G HA2 0.665 4.625 3.960 -0.000 0.000 0.253 320 G HA3 0.665 4.625 3.960 -0.000 0.000 0.253 320 G C -0.318 174.637 174.900 0.092 0.000 1.439 320 G CA -0.902 44.283 45.100 0.141 0.000 1.056 320 G HN 0.628 nan 8.290 nan 0.000 0.555 321 L N -2.621 118.671 121.223 0.116 0.000 2.298 321 L HA 0.696 5.035 4.340 -0.000 0.000 0.268 321 L C 0.575 177.473 176.870 0.047 0.000 1.010 321 L CA -1.309 53.559 54.840 0.047 0.000 0.812 321 L CB 1.194 43.257 42.059 0.006 0.000 1.331 321 L HN 0.358 nan 8.230 nan 0.000 0.450 322 R N 1.407 121.904 120.500 -0.005 0.000 2.502 322 R HA -0.028 4.312 4.340 -0.000 0.000 0.292 322 R C -0.479 175.853 176.300 0.054 0.000 0.998 322 R CA 0.088 56.191 56.100 0.005 0.000 1.056 322 R CB 0.064 30.345 30.300 -0.032 0.000 0.939 322 R HN 0.678 nan 8.270 nan 0.000 0.411 323 N N 4.755 123.490 118.700 0.059 0.000 2.420 323 N HA 0.169 4.909 4.740 -0.000 0.000 0.249 323 N C -1.089 174.464 175.510 0.072 0.000 1.033 323 N CA -0.253 52.844 53.050 0.078 0.000 0.944 323 N CB 0.569 39.080 38.487 0.041 0.000 1.113 323 N HN 0.498 nan 8.380 nan 0.000 0.502 324 I N 5.432 126.068 120.570 0.110 0.000 2.668 324 I HA 0.265 4.435 4.170 -0.000 0.000 0.276 324 I C -1.618 174.522 176.117 0.038 0.000 1.139 324 I CA -1.634 59.718 61.300 0.087 0.000 1.133 324 I CB 1.669 39.758 38.000 0.149 0.000 1.327 324 I HN 0.413 nan 8.210 nan 0.000 0.520 325 P HA -0.152 nan 4.420 nan 0.000 0.219 325 P C 0.843 178.119 177.300 -0.039 0.000 1.146 325 P CA 0.892 63.972 63.100 -0.034 0.000 0.808 325 P CB 0.219 31.901 31.700 -0.030 0.000 0.779 326 A N -0.821 121.987 122.820 -0.020 0.000 2.578 326 A HA -0.210 4.110 4.320 -0.000 0.000 0.298 326 A C 0.502 178.070 177.584 -0.027 0.000 1.472 326 A CA 0.877 52.901 52.037 -0.023 0.000 0.734 326 A CB -2.083 16.894 19.000 -0.039 0.000 1.091 326 A HN 0.417 nan 8.150 nan 0.000 0.426 327 R N 0.000 120.488 120.500 -0.021 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 327 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535