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 2h0l_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGEADAEV LRKAMEGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFETLFGR DLVNDMKSEL TGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTSGYYQEML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEE FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDXXTSGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLSGGEDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.627 177.584 0.072 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.030 19.000 0.050 0.000 0.831 3 L N 2.170 123.431 121.223 0.064 0.000 2.361 3 L HA 0.502 4.839 4.340 -0.006 0.000 0.278 3 L C 0.521 177.431 176.870 0.066 0.000 1.113 3 L CA 0.800 55.688 54.840 0.081 0.000 0.849 3 L CB 0.320 42.420 42.059 0.069 0.000 1.155 3 L HN 0.440 nan 8.230 nan 0.000 0.452 4 R N 2.322 122.883 120.500 0.102 0.000 2.502 4 R HA 0.572 4.908 4.340 -0.006 0.000 0.300 4 R C 0.005 176.377 176.300 0.120 0.000 0.984 4 R CA -0.424 55.708 56.100 0.053 0.000 0.882 4 R CB 1.532 31.784 30.300 -0.080 0.000 1.180 4 R HN 0.771 nan 8.270 nan 0.000 0.444 5 G N 0.233 109.075 108.800 0.069 0.000 2.516 5 G HA2 0.097 4.054 3.960 -0.006 0.000 0.276 5 G HA3 0.097 4.054 3.960 -0.006 0.000 0.276 5 G C 0.610 175.562 174.900 0.087 0.000 1.390 5 G CA 0.278 45.427 45.100 0.081 0.000 1.050 5 G HN 0.629 nan 8.290 nan 0.000 0.519 6 T N -3.903 110.695 114.554 0.074 0.000 3.058 6 T HA 0.394 4.741 4.350 -0.006 0.000 0.278 6 T C -0.017 174.706 174.700 0.038 0.000 0.974 6 T CA -0.158 61.987 62.100 0.075 0.000 0.893 6 T CB 0.278 69.208 68.868 0.104 0.000 1.138 6 T HN 0.283 nan 8.240 nan 0.000 0.529 7 V N 2.877 122.802 119.914 0.018 0.000 2.540 7 V HA 0.778 4.894 4.120 -0.006 0.000 0.302 7 V C 0.024 176.116 176.094 -0.003 0.000 1.035 7 V CA -0.422 61.881 62.300 0.004 0.000 0.873 7 V CB 1.828 33.641 31.823 -0.016 0.000 0.992 7 V HN 0.699 nan 8.190 nan 0.000 0.428 8 T N -0.308 114.248 114.554 0.005 0.000 2.901 8 T HA 0.504 4.851 4.350 -0.006 0.000 0.293 8 T C -0.803 173.901 174.700 0.007 0.000 1.084 8 T CA -0.918 61.181 62.100 -0.002 0.000 1.008 8 T CB 1.768 70.634 68.868 -0.003 0.000 1.170 8 T HN 0.408 nan 8.240 nan 0.000 0.509 9 D N 1.127 121.518 120.400 -0.016 0.000 2.531 9 D HA 0.137 4.774 4.640 -0.006 0.000 0.239 9 D C -0.474 175.861 176.300 0.057 0.000 1.144 9 D CA 0.320 54.305 54.000 -0.025 0.000 0.869 9 D CB -0.067 40.705 40.800 -0.046 0.000 1.160 9 D HN 0.443 nan 8.370 nan 0.000 0.484 10 F N 2.121 122.018 119.950 -0.088 0.000 2.495 10 F HA 0.078 4.602 4.527 -0.004 0.000 0.365 10 F C 0.544 176.372 175.800 0.047 0.000 1.090 10 F CA -0.387 57.611 58.000 -0.003 0.000 1.235 10 F CB 0.419 39.446 39.000 0.044 0.000 1.119 10 F HN 0.033 nan 8.300 nan 0.000 0.562 11 S N 3.763 119.171 115.700 -0.488 0.000 2.565 11 S HA 0.436 4.902 4.470 -0.006 0.000 0.276 11 S C 0.450 174.766 174.600 -0.474 0.000 1.326 11 S CA 0.092 58.068 58.200 -0.374 0.000 1.045 11 S CB 0.765 63.783 63.200 -0.304 0.000 0.918 11 S HN 1.298 nan 8.310 nan 0.000 0.505 12 G N 2.167 110.865 108.800 -0.169 0.000 2.359 12 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.298 12 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.298 12 G C -0.372 174.559 174.900 0.052 0.000 1.030 12 G CA -0.193 44.860 45.100 -0.078 0.000 1.149 12 G HN 0.641 nan 8.290 nan 0.000 0.512 13 F N 1.374 121.335 119.950 0.018 0.000 2.424 13 F HA 0.581 5.104 4.527 -0.006 0.000 0.356 13 F C -0.082 175.785 175.800 0.113 0.000 1.110 13 F CA -1.791 56.311 58.000 0.170 0.000 1.161 13 F CB 1.457 40.559 39.000 0.169 0.000 1.115 13 F HN 0.107 nan 8.300 nan 0.000 0.507 14 D N 4.482 124.600 120.400 -0.470 0.000 2.461 14 D HA 0.263 4.900 4.640 -0.006 0.000 0.240 14 D C 1.002 176.838 176.300 -0.773 0.000 1.094 14 D CA -0.129 53.554 54.000 -0.529 0.000 0.868 14 D CB 1.579 42.264 40.800 -0.192 0.000 1.062 14 D HN 0.786 nan 8.370 nan 0.000 0.530 15 G N 2.901 111.106 108.800 -0.992 0.000 2.422 15 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.218 15 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.218 15 G C 1.149 175.934 174.900 -0.191 0.000 1.140 15 G CA 0.386 45.145 45.100 -0.569 0.000 0.775 15 G HN 0.544 nan 8.290 nan 0.000 0.545 16 E N 0.262 120.361 120.200 -0.168 0.000 2.046 16 E HA 0.025 4.372 4.350 -0.006 0.000 0.190 16 E C 2.857 179.425 176.600 -0.054 0.000 0.982 16 E CA 0.735 57.090 56.400 -0.076 0.000 0.800 16 E CB -0.147 29.510 29.700 -0.070 0.000 0.756 16 E HN 0.311 nan 8.360 nan 0.000 0.449 17 A N 1.500 124.274 122.820 -0.078 0.000 1.883 17 A HA -0.238 4.078 4.320 -0.006 0.000 0.217 17 A C 1.820 179.396 177.584 -0.013 0.000 1.186 17 A CA 2.011 54.024 52.037 -0.039 0.000 0.624 17 A CB -0.668 18.310 19.000 -0.038 0.000 0.822 17 A HN 0.255 nan 8.150 nan 0.000 0.444 18 D N 0.037 120.419 120.400 -0.030 0.000 2.104 18 D HA -0.109 4.527 4.640 -0.006 0.000 0.194 18 D C 2.245 178.583 176.300 0.063 0.000 0.994 18 D CA 1.654 55.665 54.000 0.017 0.000 0.830 18 D CB -0.506 40.321 40.800 0.046 0.000 0.959 18 D HN 0.429 nan 8.370 nan 0.000 0.452 19 A N 0.729 123.602 122.820 0.088 0.000 1.908 19 A HA -0.240 4.077 4.320 -0.006 0.000 0.218 19 A C 2.106 179.809 177.584 0.198 0.000 1.181 19 A CA 1.834 53.995 52.037 0.207 0.000 0.627 19 A CB -0.626 18.484 19.000 0.183 0.000 0.818 19 A HN 0.215 nan 8.150 nan 0.000 0.445 20 E N -0.702 119.550 120.200 0.086 0.000 2.150 20 E HA -0.071 4.275 4.350 -0.006 0.000 0.193 20 E C 1.945 178.586 176.600 0.068 0.000 0.985 20 E CA 0.981 57.415 56.400 0.057 0.000 0.814 20 E CB -0.148 29.562 29.700 0.017 0.000 0.752 20 E HN 0.394 nan 8.360 nan 0.000 0.466 21 V N 1.017 120.968 119.914 0.062 0.000 2.244 21 V HA -0.265 3.852 4.120 -0.006 0.000 0.244 21 V C 2.225 178.360 176.094 0.068 0.000 1.042 21 V CA 1.546 63.876 62.300 0.050 0.000 1.006 21 V CB -0.418 31.423 31.823 0.030 0.000 0.641 21 V HN 0.303 nan 8.190 nan 0.000 0.446 22 L N -0.482 120.792 121.223 0.084 0.000 2.079 22 L HA -0.220 4.117 4.340 -0.006 0.000 0.210 22 L C 2.725 179.700 176.870 0.175 0.000 1.081 22 L CA 1.765 56.653 54.840 0.081 0.000 0.752 22 L CB -0.622 41.438 42.059 0.003 0.000 0.896 22 L HN 0.282 nan 8.230 nan 0.000 0.433 23 R N 0.586 121.250 120.500 0.273 0.000 2.066 23 R HA -0.188 4.149 4.340 -0.006 0.000 0.232 23 R C 2.420 178.795 176.300 0.124 0.000 1.131 23 R CA 1.488 57.743 56.100 0.257 0.000 0.955 23 R CB -0.083 30.294 30.300 0.127 0.000 0.851 23 R HN 0.193 nan 8.270 nan 0.000 0.432 24 K N -0.009 120.441 120.400 0.083 0.000 2.103 24 K HA -0.139 4.177 4.320 -0.006 0.000 0.207 24 K C 1.842 178.474 176.600 0.054 0.000 1.048 24 K CA 1.457 57.775 56.287 0.053 0.000 0.930 24 K CB -0.133 32.389 32.500 0.038 0.000 0.716 24 K HN 0.242 nan 8.250 nan 0.000 0.444 25 A N 0.583 123.439 122.820 0.061 0.000 1.972 25 A HA -0.145 4.172 4.320 -0.006 0.000 0.219 25 A C 1.922 179.539 177.584 0.055 0.000 1.169 25 A CA 1.677 53.745 52.037 0.051 0.000 0.635 25 A CB -0.205 18.824 19.000 0.048 0.000 0.810 25 A HN 0.368 nan 8.150 nan 0.000 0.446 26 M N -1.861 117.782 119.600 0.072 0.000 2.638 26 M HA 0.148 4.624 4.480 -0.006 0.000 0.256 26 M C 0.164 176.504 176.300 0.068 0.000 1.282 26 M CA -0.038 55.305 55.300 0.071 0.000 1.155 26 M CB 0.353 33.004 32.600 0.085 0.000 1.345 26 M HN 0.223 nan 8.290 nan 0.000 0.523 27 E N 1.803 122.046 120.200 0.072 0.000 2.465 27 E HA 0.262 4.608 4.350 -0.006 0.000 0.260 27 E C 0.292 176.914 176.600 0.035 0.000 0.980 27 E CA 0.807 57.237 56.400 0.051 0.000 0.927 27 E CB 0.393 30.116 29.700 0.038 0.000 0.934 27 E HN 0.418 nan 8.360 nan 0.000 0.459 28 G N 1.792 110.609 108.800 0.029 0.000 2.655 28 G HA2 -0.207 3.750 3.960 -0.006 0.000 0.680 28 G HA3 -0.207 3.750 3.960 -0.006 0.000 0.680 28 G C -0.740 174.174 174.900 0.023 0.000 1.302 28 G CA -0.806 44.307 45.100 0.022 0.000 0.872 28 G HN 0.415 nan 8.290 nan 0.000 0.540 29 L N 1.248 122.482 121.223 0.018 0.000 2.452 29 L HA 0.604 4.940 4.340 -0.006 0.000 0.267 29 L C 1.473 178.353 176.870 0.018 0.000 1.188 29 L CA 1.160 56.011 54.840 0.017 0.000 0.821 29 L CB 0.328 42.395 42.059 0.013 0.000 1.102 29 L HN 2.604 nan 8.230 nan 0.000 0.470 30 G N 1.024 109.835 108.800 0.019 0.000 2.758 30 G HA2 0.029 3.986 3.960 -0.006 0.000 0.686 30 G HA3 0.029 3.986 3.960 -0.006 0.000 0.686 30 G C -0.590 174.325 174.900 0.026 0.000 1.389 30 G CA -0.490 44.621 45.100 0.019 0.000 0.845 30 G HN 0.758 nan 8.290 nan 0.000 0.572 31 T N 0.699 115.269 114.554 0.027 0.000 3.041 31 T HA 0.474 4.821 4.350 -0.006 0.000 0.321 31 T C -1.377 173.342 174.700 0.032 0.000 1.184 31 T CA -0.497 61.625 62.100 0.037 0.000 1.050 31 T CB 2.034 70.932 68.868 0.050 0.000 1.159 31 T HN 0.756 nan 8.240 nan 0.000 0.469 32 D N 1.910 122.333 120.400 0.038 0.000 2.485 32 D HA 0.311 4.948 4.640 -0.006 0.000 0.221 32 D C 0.797 177.126 176.300 0.048 0.000 1.112 32 D CA -0.435 53.583 54.000 0.029 0.000 0.911 32 D CB 1.059 41.875 40.800 0.026 0.000 1.019 32 D HN 0.426 nan 8.370 nan 0.000 0.516 33 E N 1.174 121.396 120.200 0.036 0.000 2.150 33 E HA -0.115 4.232 4.350 -0.006 0.000 0.193 33 E C 1.256 177.884 176.600 0.047 0.000 0.985 33 E CA 0.726 57.168 56.400 0.071 0.000 0.814 33 E CB 0.270 29.900 29.700 -0.117 0.000 0.752 33 E HN 0.428 nan 8.360 nan 0.000 0.466 34 D N -0.366 120.028 120.400 -0.010 0.000 2.084 34 D HA -0.154 4.483 4.640 -0.006 0.000 0.194 34 D C 2.021 178.334 176.300 0.021 0.000 0.990 34 D CA 1.356 55.350 54.000 -0.010 0.000 0.826 34 D CB -0.255 40.533 40.800 -0.020 0.000 0.971 34 D HN 0.100 nan 8.370 nan 0.000 0.453 35 S N -0.175 115.539 115.700 0.023 0.000 2.370 35 S HA -0.139 4.327 4.470 -0.006 0.000 0.226 35 S C 2.260 176.877 174.600 0.028 0.000 1.033 35 S CA 0.775 58.988 58.200 0.021 0.000 1.011 35 S CB -0.294 62.919 63.200 0.022 0.000 0.852 35 S HN 0.206 nan 8.310 nan 0.000 0.457 36 I N 1.438 122.042 120.570 0.057 0.000 2.142 36 I HA -0.199 3.968 4.170 -0.006 0.000 0.240 36 I C 2.322 178.481 176.117 0.070 0.000 1.078 36 I CA 1.504 62.840 61.300 0.061 0.000 1.343 36 I CB -0.420 37.645 38.000 0.109 0.000 1.046 36 I HN 0.420 nan 8.210 nan 0.000 0.405 37 L N -0.951 120.362 121.223 0.149 0.000 2.156 37 L HA 0.024 4.360 4.340 -0.006 0.000 0.208 37 L C 1.958 178.859 176.870 0.052 0.000 1.095 37 L CA 1.562 56.494 54.840 0.154 0.000 0.770 37 L CB -1.281 40.955 42.059 0.295 0.000 0.914 37 L HN 0.085 nan 8.230 nan 0.000 0.439 38 N N 0.650 119.365 118.700 0.026 0.000 2.149 38 N HA -0.178 4.558 4.740 -0.006 0.000 0.188 38 N C 1.880 177.361 175.510 -0.050 0.000 1.019 38 N CA 1.906 54.950 53.050 -0.010 0.000 0.857 38 N CB -0.358 38.123 38.487 -0.010 0.000 0.997 38 N HN 0.489 nan 8.380 nan 0.000 0.426 39 L N 0.545 121.738 121.223 -0.050 0.000 2.007 39 L HA 0.003 4.339 4.340 -0.006 0.000 0.205 39 L C 2.024 178.833 176.870 -0.103 0.000 1.073 39 L CA 0.873 55.657 54.840 -0.093 0.000 0.744 39 L CB -0.235 41.789 42.059 -0.059 0.000 0.898 39 L HN 0.048 nan 8.230 nan 0.000 0.435 40 L N -0.543 120.639 121.223 -0.068 0.000 2.201 40 L HA -0.156 4.180 4.340 -0.006 0.000 0.212 40 L C 2.482 179.306 176.870 -0.077 0.000 1.105 40 L CA 1.542 56.335 54.840 -0.077 0.000 0.775 40 L CB -0.888 41.121 42.059 -0.083 0.000 0.913 40 L HN 0.491 nan 8.230 nan 0.000 0.440 41 T N -3.509 111.012 114.554 -0.056 0.000 3.085 41 T HA 0.082 4.429 4.350 -0.006 0.000 0.263 41 T C 1.417 176.085 174.700 -0.053 0.000 1.127 41 T CA 0.698 62.771 62.100 -0.046 0.000 1.103 41 T CB 0.081 68.939 68.868 -0.017 0.000 0.921 41 T HN 0.288 nan 8.240 nan 0.000 0.510 42 A N 0.662 123.428 122.820 -0.090 0.000 2.390 42 A HA 0.418 4.735 4.320 -0.006 0.000 0.232 42 A C 0.786 178.277 177.584 -0.155 0.000 1.233 42 A CA -0.599 51.371 52.037 -0.111 0.000 0.907 42 A CB 0.246 19.144 19.000 -0.170 0.000 0.967 42 A HN 0.205 nan 8.150 nan 0.000 0.512 43 R N 0.891 121.307 120.500 -0.140 0.000 2.532 43 R HA 0.437 4.773 4.340 -0.006 0.000 0.295 43 R C 0.232 176.467 176.300 -0.109 0.000 0.968 43 R CA -0.035 55.991 56.100 -0.125 0.000 0.916 43 R CB 1.414 31.640 30.300 -0.123 0.000 1.124 43 R HN 0.403 nan 8.270 nan 0.000 0.463 44 S N 0.733 116.359 115.700 -0.124 0.000 2.600 44 S HA 0.006 4.472 4.470 -0.006 0.000 0.265 44 S C 1.126 175.646 174.600 -0.133 0.000 1.325 44 S CA -0.452 57.679 58.200 -0.115 0.000 1.002 44 S CB 0.923 64.056 63.200 -0.112 0.000 0.921 44 S HN 0.677 nan 8.310 nan 0.000 0.554 45 N N 1.213 119.848 118.700 -0.109 0.000 2.166 45 N HA -0.162 4.575 4.740 -0.006 0.000 0.186 45 N C 1.828 177.279 175.510 -0.098 0.000 1.019 45 N CA 1.498 54.485 53.050 -0.105 0.000 0.856 45 N CB -0.686 37.742 38.487 -0.097 0.000 0.993 45 N HN 0.808 nan 8.380 nan 0.000 0.426 46 A N 0.826 123.586 122.820 -0.100 0.000 1.969 46 A HA -0.131 4.186 4.320 -0.006 0.000 0.218 46 A C 2.156 179.665 177.584 -0.126 0.000 1.169 46 A CA 1.084 53.068 52.037 -0.090 0.000 0.635 46 A CB -0.434 18.519 19.000 -0.079 0.000 0.810 46 A HN 0.478 nan 8.150 nan 0.000 0.445 47 Q N -0.722 118.931 119.800 -0.245 0.000 2.123 47 Q HA -0.093 4.244 4.340 -0.006 0.000 0.199 47 Q C 2.286 178.217 176.000 -0.115 0.000 0.966 47 Q CA 1.133 56.676 55.803 -0.434 0.000 0.845 47 Q CB -0.144 28.043 28.738 -0.918 0.000 0.907 47 Q HN 0.609 nan 8.270 nan 0.000 0.439 48 R N 0.308 120.751 120.500 -0.095 0.000 2.096 48 R HA -0.146 4.190 4.340 -0.006 0.000 0.235 48 R C 2.245 178.539 176.300 -0.009 0.000 1.127 48 R CA 1.083 57.159 56.100 -0.039 0.000 0.968 48 R CB -0.053 30.198 30.300 -0.081 0.000 0.861 48 R HN 0.250 nan 8.270 nan 0.000 0.440 49 Q N 0.761 120.551 119.800 -0.018 0.000 2.079 49 Q HA -0.160 4.176 4.340 -0.006 0.000 0.200 49 Q C 2.024 178.054 176.000 0.050 0.000 0.974 49 Q CA 1.544 57.348 55.803 0.002 0.000 0.840 49 Q CB -0.200 28.533 28.738 -0.008 0.000 0.898 49 Q HN 0.498 nan 8.270 nan 0.000 0.430 50 Q N 0.031 119.885 119.800 0.091 0.000 2.079 50 Q HA -0.062 4.275 4.340 -0.006 0.000 0.200 50 Q C 2.230 178.343 176.000 0.189 0.000 0.974 50 Q CA 0.960 56.861 55.803 0.164 0.000 0.840 50 Q CB -0.153 28.752 28.738 0.278 0.000 0.898 50 Q HN 0.345 nan 8.270 nan 0.000 0.430 51 I N 0.760 121.466 120.570 0.227 0.000 2.264 51 I HA -0.317 3.850 4.170 -0.006 0.000 0.248 51 I C 2.396 178.595 176.117 0.136 0.000 1.111 51 I CA 1.072 62.482 61.300 0.183 0.000 1.382 51 I CB -0.389 37.709 38.000 0.163 0.000 1.060 51 I HN 0.185 nan 8.210 nan 0.000 0.418 52 A N 0.081 122.952 122.820 0.085 0.000 1.873 52 A HA -0.219 4.098 4.320 -0.006 0.000 0.215 52 A C 2.274 179.938 177.584 0.134 0.000 1.186 52 A CA 1.537 53.618 52.037 0.074 0.000 0.616 52 A CB -0.575 18.430 19.000 0.009 0.000 0.823 52 A HN 0.400 nan 8.150 nan 0.000 0.442 53 E N -0.386 119.874 120.200 0.100 0.000 2.033 53 E HA -0.226 4.121 4.350 -0.006 0.000 0.199 53 E C 2.047 178.704 176.600 0.096 0.000 1.011 53 E CA 1.506 57.958 56.400 0.086 0.000 0.815 53 E CB -0.154 29.587 29.700 0.070 0.000 0.755 53 E HN 0.572 nan 8.360 nan 0.000 0.451 54 E N 0.010 120.273 120.200 0.104 0.000 2.110 54 E HA -0.187 4.159 4.350 -0.006 0.000 0.193 54 E C 1.911 178.566 176.600 0.092 0.000 0.988 54 E CA 0.633 57.079 56.400 0.077 0.000 0.804 54 E CB -0.366 29.371 29.700 0.062 0.000 0.745 54 E HN 0.263 nan 8.360 nan 0.000 0.458 55 F N 2.099 122.050 119.950 0.001 0.000 2.095 55 F HA -0.212 4.312 4.527 -0.005 0.000 0.298 55 F C 2.455 178.253 175.800 -0.004 0.000 1.104 55 F CA 1.978 59.977 58.000 -0.003 0.000 1.232 55 F CB -0.040 38.960 39.000 -0.001 0.000 0.987 55 F HN -0.021 nan 8.300 nan 0.000 0.475 56 E N -0.466 119.814 120.200 0.133 0.000 2.058 56 E HA -0.261 4.085 4.350 -0.006 0.000 0.194 56 E C 2.230 178.798 176.600 -0.053 0.000 0.997 56 E CA 2.247 58.669 56.400 0.036 0.000 0.801 56 E CB -0.279 29.472 29.700 0.084 0.000 0.746 56 E HN 0.573 nan 8.360 nan 0.000 0.450 57 T N -0.577 113.957 114.554 -0.033 0.000 2.777 57 T HA -0.184 4.162 4.350 -0.006 0.000 0.266 57 T C 1.927 176.576 174.700 -0.086 0.000 1.040 57 T CA 1.191 63.264 62.100 -0.045 0.000 1.141 57 T CB -0.427 68.428 68.868 -0.021 0.000 0.868 57 T HN 0.180 nan 8.240 nan 0.000 0.444 58 L N 0.971 122.118 121.223 -0.126 0.000 1.970 58 L HA 0.135 4.472 4.340 -0.006 0.000 0.212 58 L C 2.889 179.632 176.870 -0.211 0.000 1.071 58 L CA 2.842 57.584 54.840 -0.163 0.000 0.751 58 L CB -0.946 40.998 42.059 -0.192 0.000 0.889 58 L HN 0.444 nan 8.230 nan 0.000 0.432 59 F N -1.794 117.948 119.950 -0.346 0.000 2.714 59 F HA 0.482 5.006 4.527 -0.006 0.000 0.294 59 F C 1.958 177.632 175.800 -0.209 0.000 1.120 59 F CA 0.464 58.255 58.000 -0.347 0.000 1.398 59 F CB -0.909 37.694 39.000 -0.662 0.000 1.120 59 F HN 0.420 nan 8.300 nan 0.000 0.589 60 G N -0.074 108.629 108.800 -0.162 0.000 2.148 60 G HA2 -0.198 3.759 3.960 -0.006 0.000 0.254 60 G HA3 -0.198 3.759 3.960 -0.006 0.000 0.254 60 G C 0.194 175.067 174.900 -0.044 0.000 0.981 60 G CA 0.385 45.437 45.100 -0.080 0.000 0.670 60 G HN 0.816 nan 8.290 nan 0.000 0.528 61 R N -0.166 120.304 120.500 -0.050 0.000 2.740 61 R HA 0.471 4.808 4.340 -0.006 0.000 0.282 61 R C -0.966 175.444 176.300 0.183 0.000 0.969 61 R CA -0.746 55.387 56.100 0.055 0.000 0.918 61 R CB 1.100 31.442 30.300 0.070 0.000 1.175 61 R HN 0.205 nan 8.270 nan 0.000 0.464 62 D N 1.892 122.389 120.400 0.163 0.000 2.390 62 D HA -0.016 4.620 4.640 -0.006 0.000 0.249 62 D C 1.005 177.408 176.300 0.172 0.000 1.144 62 D CA -0.270 53.823 54.000 0.155 0.000 0.880 62 D CB 1.010 41.852 40.800 0.069 0.000 1.182 62 D HN 0.291 nan 8.370 nan 0.000 0.451 63 L N 4.777 126.053 121.223 0.089 0.000 2.056 63 L HA -0.065 4.272 4.340 -0.006 0.000 0.207 63 L C 1.697 178.424 176.870 -0.238 0.000 1.078 63 L CA 1.472 56.128 54.840 -0.307 0.000 0.749 63 L CB -0.358 41.424 42.059 -0.462 0.000 0.901 63 L HN 0.536 nan 8.230 nan 0.000 0.433 64 V N 0.208 120.041 119.914 -0.135 0.000 2.427 64 V HA -0.223 3.894 4.120 -0.006 0.000 0.248 64 V C 2.382 178.425 176.094 -0.086 0.000 1.051 64 V CA 1.664 63.891 62.300 -0.122 0.000 1.048 64 V CB -0.863 30.901 31.823 -0.097 0.000 0.666 64 V HN 0.485 nan 8.190 nan 0.000 0.456 65 N N 0.385 119.059 118.700 -0.043 0.000 2.120 65 N HA -0.153 4.583 4.740 -0.006 0.000 0.188 65 N C 1.547 177.048 175.510 -0.014 0.000 1.024 65 N CA 1.543 54.582 53.050 -0.018 0.000 0.852 65 N CB -0.433 38.059 38.487 0.009 0.000 1.003 65 N HN 0.444 nan 8.380 nan 0.000 0.424 66 D N 0.212 120.609 120.400 -0.006 0.000 2.117 66 D HA -0.065 4.571 4.640 -0.006 0.000 0.197 66 D C 1.897 178.176 176.300 -0.036 0.000 0.987 66 D CA 0.878 54.883 54.000 0.007 0.000 0.829 66 D CB -0.121 40.712 40.800 0.055 0.000 0.961 66 D HN 0.287 nan 8.370 nan 0.000 0.460 67 M N -0.109 119.436 119.600 -0.092 0.000 2.319 67 M HA -0.062 4.415 4.480 -0.006 0.000 0.265 67 M C 1.887 178.136 176.300 -0.085 0.000 1.068 67 M CA 0.880 56.115 55.300 -0.107 0.000 1.118 67 M CB 0.042 32.540 32.600 -0.170 0.000 1.395 67 M HN -0.081 nan 8.290 nan 0.000 0.435 68 K N 0.226 120.584 120.400 -0.070 0.000 2.057 68 K HA -0.117 4.199 4.320 -0.006 0.000 0.207 68 K C 2.214 178.798 176.600 -0.028 0.000 1.049 68 K CA 1.903 58.159 56.287 -0.052 0.000 0.931 68 K CB -0.120 32.355 32.500 -0.042 0.000 0.714 68 K HN 0.362 nan 8.250 nan 0.000 0.440 69 S N 1.047 116.738 115.700 -0.015 0.000 2.362 69 S HA -0.061 4.406 4.470 -0.006 0.000 0.221 69 S C 1.824 176.427 174.600 0.005 0.000 1.032 69 S CA 0.554 58.753 58.200 -0.001 0.000 0.973 69 S CB -0.175 63.030 63.200 0.008 0.000 0.849 69 S HN 0.148 nan 8.310 nan 0.000 0.465 70 E N 1.384 121.588 120.200 0.005 0.000 2.118 70 E HA 0.073 4.419 4.350 -0.006 0.000 0.195 70 E C 0.810 177.431 176.600 0.035 0.000 0.992 70 E CA 0.627 57.039 56.400 0.020 0.000 0.804 70 E CB -0.243 29.468 29.700 0.018 0.000 0.741 70 E HN 0.565 nan 8.360 nan 0.000 0.458 71 L N -0.411 120.824 121.223 0.020 0.000 2.335 71 L HA 0.389 4.726 4.340 -0.006 0.000 0.268 71 L C 0.219 177.113 176.870 0.039 0.000 1.016 71 L CA -0.512 54.361 54.840 0.055 0.000 0.805 71 L CB 1.862 43.914 42.059 -0.012 0.000 1.311 71 L HN -0.217 nan 8.230 nan 0.000 0.456 72 T N -0.648 113.954 114.554 0.080 0.000 2.900 72 T HA 0.579 4.926 4.350 -0.006 0.000 0.303 72 T C 0.135 174.858 174.700 0.039 0.000 1.142 72 T CA 0.252 62.381 62.100 0.048 0.000 1.007 72 T CB 1.852 70.752 68.868 0.052 0.000 1.156 72 T HN 1.054 nan 8.240 nan 0.000 0.490 73 G N 2.416 111.211 108.800 -0.009 0.000 2.611 73 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.301 73 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.301 73 G C 0.894 175.727 174.900 -0.112 0.000 1.233 73 G CA 1.015 46.085 45.100 -0.050 0.000 0.993 73 G HN 0.753 nan 8.290 nan 0.000 0.553 74 K N -0.699 119.565 120.400 -0.228 0.000 2.062 74 K HA 0.130 4.447 4.320 -0.006 0.000 0.205 74 K C 2.381 178.751 176.600 -0.382 0.000 1.051 74 K CA 1.457 57.426 56.287 -0.530 0.000 0.941 74 K CB -0.174 31.599 32.500 -1.213 0.000 0.719 74 K HN 0.313 nan 8.250 nan 0.000 0.440 75 F N 2.901 122.692 119.950 -0.266 0.000 2.126 75 F HA -0.238 4.281 4.527 -0.013 0.000 0.299 75 F C 2.276 178.058 175.800 -0.029 0.000 1.096 75 F CA 1.653 59.643 58.000 -0.016 0.000 1.255 75 F CB -0.240 38.776 39.000 0.026 0.000 0.997 75 F HN 0.091 nan 8.300 nan 0.000 0.479 76 E N 0.419 120.527 120.200 -0.153 0.000 2.038 76 E HA -0.260 4.087 4.350 -0.006 0.000 0.195 76 E C 2.247 178.730 176.600 -0.196 0.000 1.000 76 E CA 1.614 57.882 56.400 -0.221 0.000 0.803 76 E CB -0.175 29.465 29.700 -0.099 0.000 0.750 76 E HN 0.436 nan 8.360 nan 0.000 0.448 77 K N 0.210 120.532 120.400 -0.130 0.000 2.074 77 K HA -0.205 4.111 4.320 -0.006 0.000 0.209 77 K C 2.293 178.856 176.600 -0.062 0.000 1.048 77 K CA 1.224 57.464 56.287 -0.078 0.000 0.926 77 K CB -0.271 32.199 32.500 -0.051 0.000 0.713 77 K HN 0.157 nan 8.250 nan 0.000 0.444 78 L N 1.512 122.699 121.223 -0.059 0.000 1.988 78 L HA -0.159 4.177 4.340 -0.006 0.000 0.207 78 L C 2.031 178.824 176.870 -0.128 0.000 1.071 78 L CA 1.534 56.371 54.840 -0.006 0.000 0.744 78 L CB -0.469 41.682 42.059 0.154 0.000 0.893 78 L HN 0.072 nan 8.230 nan 0.000 0.433 79 I N -0.603 119.803 120.570 -0.272 0.000 2.151 79 I HA -0.280 3.886 4.170 -0.006 0.000 0.243 79 I C 2.602 178.582 176.117 -0.228 0.000 1.080 79 I CA 1.417 62.531 61.300 -0.311 0.000 1.339 79 I CB -1.371 36.327 38.000 -0.503 0.000 1.039 79 I HN 0.125 nan 8.210 nan 0.000 0.409 80 V N 1.214 121.006 119.914 -0.205 0.000 2.490 80 V HA -0.228 3.889 4.120 -0.006 0.000 0.250 80 V C 2.760 178.759 176.094 -0.160 0.000 1.061 80 V CA 1.582 63.781 62.300 -0.167 0.000 1.064 80 V CB -1.045 30.694 31.823 -0.140 0.000 0.670 80 V HN 0.465 nan 8.190 nan 0.000 0.461 81 A N -0.282 122.459 122.820 -0.133 0.000 1.873 81 A HA -0.126 4.191 4.320 -0.006 0.000 0.215 81 A C 2.075 179.482 177.584 -0.295 0.000 1.186 81 A CA 1.418 53.371 52.037 -0.139 0.000 0.616 81 A CB -0.536 18.440 19.000 -0.039 0.000 0.823 81 A HN 0.388 nan 8.150 nan 0.000 0.442 82 L N -0.770 120.311 121.223 -0.236 0.000 2.127 82 L HA -0.126 4.211 4.340 -0.006 0.000 0.211 82 L C 2.320 179.064 176.870 -0.209 0.000 1.089 82 L CA 1.557 56.258 54.840 -0.230 0.000 0.757 82 L CB -0.783 41.173 42.059 -0.172 0.000 0.899 82 L HN 0.330 nan 8.230 nan 0.000 0.434 83 M N -1.494 117.992 119.600 -0.189 0.000 2.447 83 M HA 0.007 4.484 4.480 -0.006 0.000 0.264 83 M C 0.741 176.956 176.300 -0.142 0.000 1.095 83 M CA 0.286 55.492 55.300 -0.156 0.000 1.125 83 M CB -0.592 31.918 32.600 -0.151 0.000 1.389 83 M HN -0.079 nan 8.290 nan 0.000 0.459 84 K N 1.842 122.143 120.400 -0.165 0.000 2.451 84 K HA 0.137 4.453 4.320 -0.006 0.000 0.280 84 K C -2.305 174.243 176.600 -0.086 0.000 1.020 84 K CA -1.412 54.807 56.287 -0.113 0.000 1.008 84 K CB -0.170 32.297 32.500 -0.055 0.000 0.917 84 K HN 0.013 nan 8.250 nan 0.000 0.478 85 P HA 0.068 nan 4.420 nan 0.000 0.267 85 P C 0.445 177.756 177.300 0.020 0.000 1.205 85 P CA 0.126 63.213 63.100 -0.021 0.000 0.765 85 P CB 0.645 32.341 31.700 -0.007 0.000 0.828 86 S N 2.868 118.567 115.700 -0.001 0.000 2.408 86 S HA -0.297 4.169 4.470 -0.006 0.000 0.241 86 S C 1.803 176.461 174.600 0.096 0.000 1.080 86 S CA 1.583 59.806 58.200 0.038 0.000 1.109 86 S CB -0.546 62.661 63.200 0.012 0.000 0.966 86 S HN 0.548 nan 8.310 nan 0.000 0.449 87 R N 0.380 120.921 120.500 0.068 0.000 2.193 87 R HA 0.042 4.378 4.340 -0.006 0.000 0.229 87 R C 1.377 177.737 176.300 0.100 0.000 1.110 87 R CA 0.931 57.075 56.100 0.073 0.000 0.988 87 R CB -0.087 30.239 30.300 0.044 0.000 0.871 87 R HN 0.406 nan 8.270 nan 0.000 0.458 88 L N -1.242 120.052 121.223 0.119 0.000 2.766 88 L HA 0.083 4.420 4.340 -0.006 0.000 0.242 88 L C 1.301 178.312 176.870 0.234 0.000 1.136 88 L CA -0.273 54.654 54.840 0.145 0.000 0.933 88 L CB -0.022 42.091 42.059 0.090 0.000 1.241 88 L HN 0.112 nan 8.230 nan 0.000 0.522 89 Y N 1.721 122.081 120.300 0.101 0.000 2.184 89 Y HA -0.195 4.350 4.550 -0.008 0.000 0.290 89 Y C 2.077 178.096 175.900 0.199 0.000 1.129 89 Y CA 1.610 59.782 58.100 0.120 0.000 1.144 89 Y CB 0.076 38.570 38.460 0.057 0.000 0.995 89 Y HN 0.166 nan 8.280 nan 0.000 0.513 90 D N -0.080 120.382 120.400 0.103 0.000 2.144 90 D HA -0.135 4.502 4.640 -0.006 0.000 0.199 90 D C 2.262 178.620 176.300 0.096 0.000 0.984 90 D CA 1.385 55.403 54.000 0.030 0.000 0.834 90 D CB -0.583 40.271 40.800 0.090 0.000 0.955 90 D HN 0.435 nan 8.370 nan 0.000 0.465 91 A N 0.034 122.973 122.820 0.198 0.000 1.933 91 A HA -0.222 4.095 4.320 -0.006 0.000 0.218 91 A C 2.178 179.967 177.584 0.341 0.000 1.175 91 A CA 1.356 53.597 52.037 0.340 0.000 0.628 91 A CB -1.005 18.220 19.000 0.374 0.000 0.814 91 A HN 0.404 nan 8.150 nan 0.000 0.444 92 Y N 0.449 120.841 120.300 0.154 0.000 2.163 92 Y HA -0.141 4.404 4.550 -0.008 0.000 0.288 92 Y C 2.283 178.188 175.900 0.009 0.000 1.136 92 Y CA 2.002 60.173 58.100 0.119 0.000 1.147 92 Y CB -0.067 38.442 38.460 0.082 0.000 0.987 92 Y HN 0.282 nan 8.280 nan 0.000 0.509 93 E N 0.611 120.763 120.200 -0.079 0.000 2.153 93 E HA -0.168 4.178 4.350 -0.006 0.000 0.194 93 E C 2.272 178.816 176.600 -0.093 0.000 0.988 93 E CA 1.195 57.505 56.400 -0.151 0.000 0.811 93 E CB -0.310 29.265 29.700 -0.208 0.000 0.746 93 E HN 0.575 nan 8.360 nan 0.000 0.466 94 L N 0.682 121.886 121.223 -0.031 0.000 2.005 94 L HA -0.175 4.162 4.340 -0.006 0.000 0.207 94 L C 2.622 179.486 176.870 -0.009 0.000 1.072 94 L CA 1.063 55.911 54.840 0.013 0.000 0.744 94 L CB -0.433 41.671 42.059 0.074 0.000 0.895 94 L HN -0.009 nan 8.230 nan 0.000 0.433 95 K N -0.351 120.014 120.400 -0.058 0.000 2.044 95 K HA -0.271 4.045 4.320 -0.006 0.000 0.210 95 K C 2.063 178.517 176.600 -0.243 0.000 1.049 95 K CA 1.655 57.775 56.287 -0.279 0.000 0.927 95 K CB -0.685 31.305 32.500 -0.849 0.000 0.713 95 K HN 0.459 nan 8.250 nan 0.000 0.443 96 H N -0.563 118.246 119.070 -0.436 0.000 2.426 96 H HA -0.133 4.418 4.556 -0.008 0.000 0.298 96 H C 1.421 176.654 175.328 -0.158 0.000 1.107 96 H CA 1.382 57.221 56.048 -0.348 0.000 1.298 96 H CB 0.338 29.828 29.762 -0.454 0.000 1.377 96 H HN 0.241 nan 8.280 nan 0.000 0.519 97 A N 0.833 123.561 122.820 -0.153 0.000 2.081 97 A HA 0.149 4.465 4.320 -0.006 0.000 0.214 97 A C 1.144 178.669 177.584 -0.098 0.000 1.158 97 A CA -0.190 51.766 52.037 -0.134 0.000 0.724 97 A CB -0.000 18.971 19.000 -0.047 0.000 0.826 97 A HN 0.243 nan 8.150 nan 0.000 0.463 98 L N 0.758 121.931 121.223 -0.084 0.000 2.342 98 L HA 0.232 4.568 4.340 -0.006 0.000 0.285 98 L C 0.228 177.055 176.870 -0.071 0.000 1.095 98 L CA 0.164 54.969 54.840 -0.058 0.000 0.843 98 L CB 0.510 42.550 42.059 -0.031 0.000 1.201 98 L HN 0.187 nan 8.230 nan 0.000 0.445 99 K N 2.637 123.002 120.400 -0.059 0.000 3.099 99 K HA 0.224 4.541 4.320 -0.006 0.000 0.197 99 K C 0.903 177.479 176.600 -0.039 0.000 1.114 99 K CA 0.166 56.418 56.287 -0.059 0.000 1.024 99 K CB 1.309 33.761 32.500 -0.080 0.000 0.711 99 K HN 0.826 nan 8.250 nan 0.000 0.432 100 G N 1.872 110.655 108.800 -0.029 0.000 3.024 100 G HA2 -0.507 3.449 3.960 -0.006 0.000 0.339 100 G HA3 -0.507 3.449 3.960 -0.006 0.000 0.339 100 G C 1.081 175.972 174.900 -0.015 0.000 1.200 100 G CA 0.974 46.063 45.100 -0.019 0.000 0.968 100 G HN 0.425 nan 8.290 nan 0.000 0.593 101 A N 0.072 122.881 122.820 -0.018 0.000 1.935 101 A HA 0.492 4.808 4.320 -0.006 0.000 0.214 101 A C 2.430 180.002 177.584 -0.020 0.000 1.178 101 A CA 2.119 54.147 52.037 -0.015 0.000 0.640 101 A CB -0.503 18.488 19.000 -0.016 0.000 0.825 101 A HN 1.982 nan 8.150 nan 0.000 0.447 102 G N 0.239 109.021 108.800 -0.030 0.000 3.562 102 G HA2 0.383 4.339 3.960 -0.006 0.000 0.279 102 G HA3 0.383 4.339 3.960 -0.006 0.000 0.279 102 G C 0.071 174.943 174.900 -0.047 0.000 1.314 102 G CA 0.020 45.096 45.100 -0.039 0.000 1.189 102 G HN 0.232 nan 8.290 nan 0.000 0.562 103 T N 0.653 115.189 114.554 -0.031 0.000 2.919 103 T HA 0.112 4.458 4.350 -0.006 0.000 0.302 103 T C -0.222 174.467 174.700 -0.019 0.000 1.031 103 T CA 0.206 62.290 62.100 -0.027 0.000 1.127 103 T CB 1.381 70.250 68.868 0.001 0.000 0.952 103 T HN 0.173 nan 8.240 nan 0.000 0.540 104 D N 2.537 122.921 120.400 -0.026 0.000 2.479 104 D HA 0.192 4.829 4.640 -0.006 0.000 0.218 104 D C 0.833 177.153 176.300 0.033 0.000 1.131 104 D CA -0.385 53.610 54.000 -0.007 0.000 0.916 104 D CB 0.710 41.498 40.800 -0.020 0.000 1.022 104 D HN 0.437 nan 8.370 nan 0.000 0.515 105 E N 1.924 122.151 120.200 0.045 0.000 2.110 105 E HA -0.149 4.198 4.350 -0.006 0.000 0.193 105 E C 1.664 178.324 176.600 0.100 0.000 0.988 105 E CA 1.023 57.487 56.400 0.106 0.000 0.804 105 E CB 0.200 29.902 29.700 0.004 0.000 0.745 105 E HN 0.419 nan 8.360 nan 0.000 0.458 106 K N 0.131 120.561 120.400 0.050 0.000 2.059 106 K HA -0.202 4.115 4.320 -0.006 0.000 0.212 106 K C 2.039 178.687 176.600 0.080 0.000 1.050 106 K CA 1.715 58.037 56.287 0.058 0.000 0.927 106 K CB -0.290 32.238 32.500 0.046 0.000 0.714 106 K HN 0.028 nan 8.250 nan 0.000 0.447 107 V N 1.596 121.548 119.914 0.064 0.000 2.379 107 V HA -0.201 3.916 4.120 -0.006 0.000 0.245 107 V C 2.231 178.359 176.094 0.057 0.000 1.044 107 V CA 1.420 63.746 62.300 0.044 0.000 1.036 107 V CB -0.470 31.363 31.823 0.017 0.000 0.664 107 V HN 0.267 nan 8.190 nan 0.000 0.453 108 L N -0.105 121.158 121.223 0.067 0.000 1.990 108 L HA -0.228 4.109 4.340 -0.006 0.000 0.213 108 L C 2.674 179.593 176.870 0.080 0.000 1.072 108 L CA 2.215 57.090 54.840 0.058 0.000 0.755 108 L CB -1.183 40.918 42.059 0.071 0.000 0.889 108 L HN 0.344 nan 8.230 nan 0.000 0.432 109 T N -1.020 113.623 114.554 0.148 0.000 2.708 109 T HA -0.241 4.105 4.350 -0.006 0.000 0.266 109 T C 1.787 176.575 174.700 0.148 0.000 1.037 109 T CA 1.670 63.868 62.100 0.163 0.000 1.146 109 T CB -0.144 68.840 68.868 0.194 0.000 0.865 109 T HN 0.408 nan 8.240 nan 0.000 0.435 110 E N 0.519 120.827 120.200 0.180 0.000 2.058 110 E HA -0.129 4.217 4.350 -0.006 0.000 0.194 110 E C 2.181 178.912 176.600 0.218 0.000 0.997 110 E CA 1.182 57.742 56.400 0.266 0.000 0.801 110 E CB -0.231 29.574 29.700 0.175 0.000 0.746 110 E HN 0.490 nan 8.360 nan 0.000 0.450 111 I N 0.559 121.204 120.570 0.125 0.000 2.163 111 I HA -0.249 3.918 4.170 -0.006 0.000 0.240 111 I C 2.492 178.657 176.117 0.079 0.000 1.081 111 I CA 0.943 62.300 61.300 0.094 0.000 1.353 111 I CB -0.200 37.831 38.000 0.053 0.000 1.054 111 I HN 0.193 nan 8.210 nan 0.000 0.407 112 I N 0.845 121.446 120.570 0.051 0.000 2.252 112 I HA -0.236 3.931 4.170 -0.006 0.000 0.245 112 I C 2.728 178.861 176.117 0.025 0.000 1.102 112 I CA 1.285 62.598 61.300 0.021 0.000 1.385 112 I CB -0.430 37.559 38.000 -0.017 0.000 1.064 112 I HN 0.152 nan 8.210 nan 0.000 0.414 113 A N 0.209 123.047 122.820 0.030 0.000 2.015 113 A HA -0.174 4.142 4.320 -0.006 0.000 0.219 113 A C 2.375 179.961 177.584 0.003 0.000 1.163 113 A CA 2.043 54.073 52.037 -0.013 0.000 0.646 113 A CB -0.512 18.438 19.000 -0.083 0.000 0.806 113 A HN 0.523 nan 8.150 nan 0.000 0.448 114 S N -2.028 113.726 115.700 0.089 0.000 2.512 114 S HA 0.302 4.768 4.470 -0.006 0.000 0.216 114 S C 0.708 175.378 174.600 0.118 0.000 1.006 114 S CA -0.469 57.819 58.200 0.147 0.000 0.915 114 S CB 0.126 63.521 63.200 0.324 0.000 0.824 114 S HN 0.278 nan 8.310 nan 0.000 0.497 115 R N 3.422 123.976 120.500 0.090 0.000 2.490 115 R HA 0.469 4.806 4.340 -0.006 0.000 0.278 115 R C 0.544 176.878 176.300 0.056 0.000 1.069 115 R CA -0.021 56.123 56.100 0.075 0.000 1.080 115 R CB 0.475 30.815 30.300 0.067 0.000 1.030 115 R HN 0.497 nan 8.270 nan 0.000 0.491 116 T N -0.327 114.259 114.554 0.054 0.000 2.868 116 T HA 0.205 4.552 4.350 -0.006 0.000 0.292 116 T C -1.625 173.095 174.700 0.034 0.000 1.028 116 T CA -1.573 60.552 62.100 0.043 0.000 1.059 116 T CB 0.862 69.756 68.868 0.043 0.000 0.991 116 T HN 0.258 nan 8.240 nan 0.000 0.531 117 P HA -0.202 nan 4.420 nan 0.000 0.219 117 P C 1.343 178.657 177.300 0.023 0.000 1.161 117 P CA 1.494 64.606 63.100 0.020 0.000 0.909 117 P CB 0.029 31.739 31.700 0.017 0.000 0.793 118 E N -0.447 119.768 120.200 0.026 0.000 2.038 118 E HA -0.203 4.144 4.350 -0.006 0.000 0.195 118 E C 2.059 178.679 176.600 0.034 0.000 1.000 118 E CA 1.388 57.804 56.400 0.028 0.000 0.803 118 E CB -0.658 29.059 29.700 0.029 0.000 0.750 118 E HN 0.428 nan 8.360 nan 0.000 0.448 119 E N 0.119 120.343 120.200 0.040 0.000 2.110 119 E HA -0.170 4.176 4.350 -0.006 0.000 0.193 119 E C 2.108 178.736 176.600 0.047 0.000 0.988 119 E CA 0.758 57.188 56.400 0.049 0.000 0.804 119 E CB -0.095 29.639 29.700 0.057 0.000 0.745 119 E HN 0.229 nan 8.360 nan 0.000 0.458 120 L N 0.804 122.048 121.223 0.036 0.000 2.056 120 L HA -0.160 4.177 4.340 -0.006 0.000 0.207 120 L C 2.702 179.586 176.870 0.023 0.000 1.078 120 L CA 1.283 56.138 54.840 0.025 0.000 0.749 120 L CB -0.398 41.668 42.059 0.012 0.000 0.901 120 L HN 0.138 nan 8.230 nan 0.000 0.433 121 R N 0.363 120.877 120.500 0.023 0.000 2.148 121 R HA -0.022 4.314 4.340 -0.006 0.000 0.223 121 R C 2.137 178.459 176.300 0.036 0.000 1.088 121 R CA 1.059 57.173 56.100 0.023 0.000 0.985 121 R CB -0.483 29.828 30.300 0.019 0.000 0.880 121 R HN 0.209 nan 8.270 nan 0.000 0.451 122 A N 1.994 124.840 122.820 0.042 0.000 1.872 122 A HA 0.006 4.323 4.320 -0.006 0.000 0.214 122 A C 2.216 179.843 177.584 0.072 0.000 1.187 122 A CA 0.976 53.044 52.037 0.052 0.000 0.614 122 A CB -0.417 18.614 19.000 0.051 0.000 0.826 122 A HN 0.261 nan 8.150 nan 0.000 0.442 123 I N -0.234 120.382 120.570 0.077 0.000 2.194 123 I HA -0.328 3.839 4.170 -0.006 0.000 0.246 123 I C 2.517 178.709 176.117 0.125 0.000 1.093 123 I CA 1.740 63.103 61.300 0.105 0.000 1.355 123 I CB -0.221 37.829 38.000 0.082 0.000 1.046 123 I HN 0.292 nan 8.210 nan 0.000 0.413 124 K N -0.039 120.404 120.400 0.071 0.000 2.097 124 K HA -0.237 4.079 4.320 -0.006 0.000 0.206 124 K C 2.181 178.846 176.600 0.108 0.000 1.049 124 K CA 1.303 57.623 56.287 0.055 0.000 0.933 124 K CB -0.129 32.378 32.500 0.011 0.000 0.717 124 K HN 0.402 nan 8.250 nan 0.000 0.442 125 Q N 0.092 119.946 119.800 0.090 0.000 2.096 125 Q HA -0.076 4.260 4.340 -0.006 0.000 0.197 125 Q C 1.991 178.050 176.000 0.099 0.000 0.964 125 Q CA 1.078 56.932 55.803 0.084 0.000 0.838 125 Q CB 0.010 28.781 28.738 0.055 0.000 0.906 125 Q HN 0.290 nan 8.270 nan 0.000 0.444 126 A N 0.053 122.938 122.820 0.109 0.000 1.902 126 A HA -0.228 4.089 4.320 -0.006 0.000 0.217 126 A C 1.860 179.515 177.584 0.118 0.000 1.181 126 A CA 1.410 53.504 52.037 0.094 0.000 0.623 126 A CB -1.008 18.057 19.000 0.108 0.000 0.818 126 A HN 0.638 nan 8.150 nan 0.000 0.443 127 Y N 0.815 121.172 120.300 0.096 0.000 2.224 127 Y HA -0.193 4.353 4.550 -0.006 0.000 0.289 127 Y C 2.373 178.376 175.900 0.173 0.000 1.146 127 Y CA 2.260 60.483 58.100 0.206 0.000 1.182 127 Y CB -0.141 38.429 38.460 0.184 0.000 0.983 127 Y HN 0.513 nan 8.280 nan 0.000 0.524 128 E N 0.283 120.665 120.200 0.302 0.000 2.076 128 E HA -0.156 4.191 4.350 -0.006 0.000 0.190 128 E C 1.816 178.448 176.600 0.053 0.000 0.979 128 E CA 1.826 58.342 56.400 0.193 0.000 0.807 128 E CB -0.395 29.399 29.700 0.157 0.000 0.761 128 E HN 0.585 nan 8.360 nan 0.000 0.454 129 E N 0.128 120.335 120.200 0.012 0.000 2.085 129 E HA -0.192 4.154 4.350 -0.006 0.000 0.194 129 E C 2.028 178.540 176.600 -0.147 0.000 0.994 129 E CA 1.381 57.752 56.400 -0.047 0.000 0.801 129 E CB -0.042 29.635 29.700 -0.038 0.000 0.743 129 E HN 0.291 nan 8.360 nan 0.000 0.453 130 E N -0.314 119.707 120.200 -0.297 0.000 2.076 130 E HA -0.093 4.253 4.350 -0.006 0.000 0.190 130 E C 1.353 177.539 176.600 -0.689 0.000 0.979 130 E CA 1.084 57.109 56.400 -0.624 0.000 0.807 130 E CB 0.093 29.154 29.700 -1.065 0.000 0.761 130 E HN 0.419 nan 8.360 nan 0.000 0.454 131 Y N -1.067 119.140 120.300 -0.154 0.000 2.453 131 Y HA 0.349 4.896 4.550 -0.006 0.000 0.247 131 Y C 1.464 177.310 175.900 -0.091 0.000 1.124 131 Y CA 0.170 58.160 58.100 -0.183 0.000 1.243 131 Y CB 0.749 38.959 38.460 -0.418 0.000 1.213 131 Y HN 0.092 nan 8.280 nan 0.000 0.523 132 G N 1.074 109.908 108.800 0.056 0.000 2.168 132 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.257 132 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.257 132 G C 0.172 175.130 174.900 0.096 0.000 0.997 132 G CA 0.600 45.737 45.100 0.061 0.000 0.708 132 G HN 0.475 nan 8.290 nan 0.000 0.520 133 S N -1.347 114.447 115.700 0.157 0.000 2.740 133 S HA 0.710 5.176 4.470 -0.006 0.000 0.300 133 S C -0.639 174.124 174.600 0.273 0.000 1.147 133 S CA -0.936 57.374 58.200 0.184 0.000 0.871 133 S CB 2.016 65.323 63.200 0.179 0.000 1.173 133 S HN 0.303 nan 8.310 nan 0.000 0.510 134 N N 0.442 119.257 118.700 0.192 0.000 2.419 134 N HA 0.230 4.966 4.740 -0.006 0.000 0.277 134 N C 0.543 176.057 175.510 0.007 0.000 1.006 134 N CA -0.429 52.689 53.050 0.113 0.000 0.923 134 N CB 1.486 40.001 38.487 0.047 0.000 1.140 134 N HN 0.623 nan 8.380 nan 0.000 0.488 135 L N 4.873 125.980 121.223 -0.194 0.000 2.012 135 L HA -0.116 4.221 4.340 -0.006 0.000 0.210 135 L C 2.131 178.792 176.870 -0.348 0.000 1.073 135 L CA 1.975 56.408 54.840 -0.679 0.000 0.748 135 L CB -0.695 40.888 42.059 -0.794 0.000 0.891 135 L HN 0.738 nan 8.230 nan 0.000 0.431 136 E N -0.833 119.246 120.200 -0.202 0.000 2.085 136 E HA -0.263 4.084 4.350 -0.006 0.000 0.194 136 E C 1.616 178.151 176.600 -0.108 0.000 0.994 136 E CA 1.667 57.983 56.400 -0.141 0.000 0.801 136 E CB -0.064 29.578 29.700 -0.096 0.000 0.743 136 E HN 0.617 nan 8.360 nan 0.000 0.453 137 D N 0.718 121.073 120.400 -0.074 0.000 2.123 137 D HA -0.138 4.498 4.640 -0.006 0.000 0.200 137 D C 1.525 177.801 176.300 -0.040 0.000 0.976 137 D CA 1.000 54.974 54.000 -0.044 0.000 0.831 137 D CB -0.397 40.395 40.800 -0.012 0.000 0.974 137 D HN 0.243 nan 8.370 nan 0.000 0.469 138 D N 0.459 120.838 120.400 -0.035 0.000 2.097 138 D HA -0.091 4.546 4.640 -0.006 0.000 0.195 138 D C 2.360 178.626 176.300 -0.056 0.000 0.989 138 D CA 0.445 54.436 54.000 -0.015 0.000 0.827 138 D CB -0.379 40.457 40.800 0.060 0.000 0.966 138 D HN 0.046 nan 8.370 nan 0.000 0.456 139 V N 1.084 120.932 119.914 -0.110 0.000 2.252 139 V HA -0.248 3.868 4.120 -0.006 0.000 0.249 139 V C 2.750 178.783 176.094 -0.103 0.000 1.056 139 V CA 1.282 63.509 62.300 -0.122 0.000 1.022 139 V CB -0.627 31.095 31.823 -0.168 0.000 0.641 139 V HN 0.052 nan 8.190 nan 0.000 0.445 140 V N 0.763 120.619 119.914 -0.097 0.000 2.324 140 V HA -0.241 3.875 4.120 -0.006 0.000 0.250 140 V C 2.549 178.608 176.094 -0.059 0.000 1.060 140 V CA 2.318 64.567 62.300 -0.084 0.000 1.042 140 V CB -1.309 30.470 31.823 -0.074 0.000 0.650 140 V HN 0.654 nan 8.190 nan 0.000 0.450 141 G N -1.120 107.653 108.800 -0.045 0.000 2.484 141 G HA2 -0.150 3.807 3.960 -0.006 0.000 0.218 141 G HA3 -0.150 3.807 3.960 -0.006 0.000 0.218 141 G C 0.954 175.840 174.900 -0.024 0.000 1.130 141 G CA 0.783 45.865 45.100 -0.030 0.000 0.784 141 G HN 0.536 nan 8.290 nan 0.000 0.543 142 D N -0.253 120.131 120.400 -0.026 0.000 2.431 142 D HA 0.151 4.788 4.640 -0.006 0.000 0.213 142 D C 1.071 177.374 176.300 0.004 0.000 1.130 142 D CA 0.384 54.376 54.000 -0.014 0.000 0.834 142 D CB 0.837 41.627 40.800 -0.016 0.000 0.985 142 D HN 0.412 nan 8.370 nan 0.000 0.504 143 T N -2.352 112.200 114.554 -0.004 0.000 2.864 143 T HA 0.727 5.074 4.350 -0.006 0.000 0.289 143 T C -0.125 174.587 174.700 0.020 0.000 1.082 143 T CA -0.694 61.427 62.100 0.036 0.000 1.009 143 T CB 2.573 71.423 68.868 -0.030 0.000 1.234 143 T HN -0.050 nan 8.240 nan 0.000 0.526 144 S N -0.974 114.768 115.700 0.070 0.000 2.688 144 S HA 0.842 5.309 4.470 -0.006 0.000 0.275 144 S C 0.629 175.250 174.600 0.035 0.000 1.175 144 S CA 0.144 58.356 58.200 0.019 0.000 0.818 144 S CB 0.878 64.085 63.200 0.012 0.000 1.157 144 S HN 2.597 nan 8.310 nan 0.000 0.482 145 G N 0.638 109.410 108.800 -0.047 0.000 2.601 145 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.261 145 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.261 145 G C 0.029 174.829 174.900 -0.166 0.000 1.289 145 G CA 0.678 45.730 45.100 -0.081 0.000 0.920 145 G HN 1.166 nan 8.290 nan 0.000 0.571 146 Y N -0.368 119.991 120.300 0.098 0.000 2.546 146 Y HA 0.157 4.704 4.550 -0.006 0.000 0.287 146 Y C 2.353 178.325 175.900 0.120 0.000 1.158 146 Y CA 1.324 59.470 58.100 0.077 0.000 1.307 146 Y CB -0.333 38.171 38.460 0.073 0.000 1.036 146 Y HN 0.592 nan 8.280 nan 0.000 0.532 147 Y N 1.498 121.871 120.300 0.120 0.000 2.070 147 Y HA -0.368 4.179 4.550 -0.006 0.000 0.280 147 Y C 2.580 178.495 175.900 0.024 0.000 1.148 147 Y CA 2.279 60.417 58.100 0.064 0.000 1.125 147 Y CB -0.887 37.594 38.460 0.034 0.000 0.975 147 Y HN 0.246 nan 8.280 nan 0.000 0.492 148 Q N -0.102 119.607 119.800 -0.152 0.000 2.096 148 Q HA -0.259 4.077 4.340 -0.006 0.000 0.208 148 Q C 1.952 177.848 176.000 -0.172 0.000 0.993 148 Q CA 2.220 57.875 55.803 -0.246 0.000 0.862 148 Q CB -0.138 28.511 28.738 -0.148 0.000 0.915 148 Q HN 0.511 nan 8.270 nan 0.000 0.416 149 E N 0.343 120.491 120.200 -0.087 0.000 2.007 149 E HA -0.192 4.155 4.350 -0.006 0.000 0.194 149 E C 2.064 178.659 176.600 -0.009 0.000 0.999 149 E CA 1.029 57.414 56.400 -0.025 0.000 0.811 149 E CB -0.487 29.268 29.700 0.091 0.000 0.762 149 E HN 0.414 nan 8.360 nan 0.000 0.450 150 M N 0.467 120.089 119.600 0.036 0.000 2.147 150 M HA -0.238 4.239 4.480 -0.006 0.000 0.253 150 M C 2.457 178.726 176.300 -0.052 0.000 1.075 150 M CA 1.457 56.767 55.300 0.018 0.000 1.085 150 M CB -0.951 31.696 32.600 0.077 0.000 1.305 150 M HN 0.113 nan 8.290 nan 0.000 0.409 151 L N -1.210 119.927 121.223 -0.143 0.000 2.012 151 L HA -0.249 4.087 4.340 -0.006 0.000 0.210 151 L C 2.429 179.223 176.870 -0.127 0.000 1.073 151 L CA 1.126 55.857 54.840 -0.181 0.000 0.748 151 L CB -0.867 40.990 42.059 -0.337 0.000 0.891 151 L HN 0.118 nan 8.230 nan 0.000 0.431 152 V N -0.595 119.247 119.914 -0.120 0.000 2.287 152 V HA -0.278 3.838 4.120 -0.006 0.000 0.248 152 V C 2.470 178.528 176.094 -0.060 0.000 1.053 152 V CA 1.662 63.908 62.300 -0.090 0.000 1.027 152 V CB -0.322 31.452 31.823 -0.082 0.000 0.646 152 V HN 0.194 nan 8.190 nan 0.000 0.447 153 V N -0.186 119.701 119.914 -0.045 0.000 2.252 153 V HA -0.319 3.797 4.120 -0.006 0.000 0.249 153 V C 2.312 178.391 176.094 -0.025 0.000 1.056 153 V CA 2.404 64.689 62.300 -0.026 0.000 1.022 153 V CB -0.580 31.235 31.823 -0.013 0.000 0.641 153 V HN 0.461 nan 8.190 nan 0.000 0.445 154 L N -1.013 120.192 121.223 -0.029 0.000 2.083 154 L HA -0.166 4.170 4.340 -0.006 0.000 0.209 154 L C 2.314 179.167 176.870 -0.029 0.000 1.083 154 L CA 1.286 56.112 54.840 -0.023 0.000 0.752 154 L CB -0.447 41.596 42.059 -0.025 0.000 0.899 154 L HN 0.303 nan 8.230 nan 0.000 0.433 155 L N -0.549 120.646 121.223 -0.047 0.000 2.362 155 L HA -0.163 4.173 4.340 -0.006 0.000 0.219 155 L C 2.435 179.283 176.870 -0.037 0.000 1.134 155 L CA 0.388 55.197 54.840 -0.051 0.000 0.807 155 L CB -0.331 41.680 42.059 -0.080 0.000 0.927 155 L HN 0.356 nan 8.230 nan 0.000 0.447 156 Q N 0.213 119.995 119.800 -0.030 0.000 2.439 156 Q HA -0.039 4.298 4.340 -0.006 0.000 0.211 156 Q C 1.315 177.308 176.000 -0.012 0.000 0.978 156 Q CA 0.796 56.587 55.803 -0.020 0.000 0.897 156 Q CB -0.420 28.307 28.738 -0.018 0.000 0.956 156 Q HN 0.421 nan 8.270 nan 0.000 0.483 157 A N 1.819 124.633 122.820 -0.009 0.000 2.610 157 A HA -0.206 4.110 4.320 -0.006 0.000 0.299 157 A C 0.435 178.020 177.584 0.001 0.000 1.487 157 A CA 0.996 53.032 52.037 -0.001 0.000 0.743 157 A CB -2.055 16.946 19.000 0.001 0.000 1.070 157 A HN 0.409 nan 8.150 nan 0.000 0.439 158 N N -0.758 117.942 118.700 0.000 0.000 2.547 158 N HA 0.083 4.819 4.740 -0.006 0.000 0.285 158 N C 0.079 175.589 175.510 0.000 0.000 1.600 158 N CA -0.220 52.830 53.050 -0.000 0.000 0.872 158 N CB 0.397 38.882 38.487 -0.004 0.000 1.412 158 N HN 0.749 nan 8.380 nan 0.000 0.489 159 R N 0.790 121.293 120.500 0.004 0.000 2.643 159 R HA 0.041 4.378 4.340 -0.006 0.000 0.270 159 R C -0.632 175.668 176.300 0.001 0.000 1.061 159 R CA -0.088 56.015 56.100 0.005 0.000 1.107 159 R CB 0.484 30.791 30.300 0.011 0.000 0.999 159 R HN 0.041 nan 8.270 nan 0.000 0.460 160 D N 4.837 125.235 120.400 -0.004 0.000 2.472 160 D HA 0.054 4.691 4.640 -0.006 0.000 0.237 160 D C -2.024 174.273 176.300 -0.005 0.000 1.141 160 D CA -0.600 53.393 54.000 -0.012 0.000 0.875 160 D CB 0.638 41.420 40.800 -0.030 0.000 1.192 160 D HN 0.362 nan 8.370 nan 0.000 0.450 161 P HA 0.182 nan 4.420 nan 0.000 0.281 161 P C -0.762 176.538 177.300 -0.000 0.000 1.249 161 P CA -0.626 62.474 63.100 -0.000 0.000 0.810 161 P CB 0.724 32.423 31.700 -0.001 0.000 1.008 162 D N 1.112 121.515 120.400 0.005 0.000 2.472 162 D HA 0.398 5.035 4.640 -0.006 0.000 0.248 162 D C 1.053 177.355 176.300 0.005 0.000 1.174 162 D CA 1.301 55.305 54.000 0.008 0.000 0.883 162 D CB -0.135 40.670 40.800 0.010 0.000 1.149 162 D HN 0.552 nan 8.370 nan 0.000 0.488 163 T N -0.490 114.066 114.554 0.004 0.000 2.573 163 T HA 0.769 5.115 4.350 -0.006 0.000 0.259 163 T C -0.271 174.433 174.700 0.007 0.000 0.886 163 T CA -0.437 61.664 62.100 0.001 0.000 1.110 163 T CB 0.300 69.164 68.868 -0.007 0.000 1.421 163 T HN 0.367 nan 8.240 nan 0.000 0.523 164 A N 0.930 123.753 122.820 0.005 0.000 2.388 164 A HA 0.595 4.912 4.320 -0.006 0.000 0.257 164 A C 0.114 177.710 177.584 0.020 0.000 1.095 164 A CA -0.336 51.708 52.037 0.011 0.000 0.791 164 A CB -0.425 18.579 19.000 0.007 0.000 1.029 164 A HN 0.567 nan 8.150 nan 0.000 0.489 165 I N 2.408 122.996 120.570 0.031 0.000 2.416 165 I HA 0.119 4.286 4.170 -0.006 0.000 0.288 165 I C -0.087 176.062 176.117 0.052 0.000 1.051 165 I CA 0.078 61.411 61.300 0.056 0.000 1.375 165 I CB 0.962 38.990 38.000 0.046 0.000 1.407 165 I HN 0.625 nan 8.210 nan 0.000 0.516 166 D N 5.917 126.362 120.400 0.076 0.000 2.427 166 D HA 0.157 4.794 4.640 -0.006 0.000 0.226 166 D C 0.590 176.943 176.300 0.089 0.000 1.076 166 D CA -0.324 53.713 54.000 0.061 0.000 0.849 166 D CB 0.985 41.808 40.800 0.038 0.000 1.052 166 D HN 0.335 nan 8.370 nan 0.000 0.515 167 D N 2.807 123.241 120.400 0.057 0.000 2.264 167 D HA -0.097 4.540 4.640 -0.006 0.000 0.208 167 D C 1.652 177.984 176.300 0.052 0.000 0.966 167 D CA 0.612 54.641 54.000 0.047 0.000 0.864 167 D CB 0.290 41.105 40.800 0.025 0.000 0.933 167 D HN 0.542 nan 8.370 nan 0.000 0.499 168 A N 1.030 123.880 122.820 0.051 0.000 1.873 168 A HA -0.225 4.092 4.320 -0.006 0.000 0.215 168 A C 2.214 179.841 177.584 0.071 0.000 1.186 168 A CA 1.472 53.538 52.037 0.048 0.000 0.616 168 A CB -0.522 18.499 19.000 0.035 0.000 0.823 168 A HN 0.069 nan 8.150 nan 0.000 0.442 169 Q N 0.009 119.864 119.800 0.091 0.000 2.084 169 Q HA -0.111 4.226 4.340 -0.006 0.000 0.202 169 Q C 1.899 178.035 176.000 0.226 0.000 0.978 169 Q CA 2.127 58.008 55.803 0.130 0.000 0.844 169 Q CB -0.750 28.044 28.738 0.093 0.000 0.898 169 Q HN 0.331 nan 8.270 nan 0.000 0.426 170 V N 0.761 120.821 119.914 0.244 0.000 2.332 170 V HA -0.254 3.862 4.120 -0.006 0.000 0.248 170 V C 2.285 178.417 176.094 0.063 0.000 1.055 170 V CA 2.098 64.451 62.300 0.088 0.000 1.038 170 V CB -0.659 31.150 31.823 -0.023 0.000 0.651 170 V HN 0.421 nan 8.190 nan 0.000 0.450 171 E N 0.301 120.541 120.200 0.066 0.000 2.077 171 E HA -0.188 4.159 4.350 -0.006 0.000 0.193 171 E C 2.034 178.681 176.600 0.079 0.000 0.989 171 E CA 1.557 57.990 56.400 0.055 0.000 0.800 171 E CB -0.332 29.392 29.700 0.040 0.000 0.746 171 E HN 0.559 nan 8.360 nan 0.000 0.452 172 L N 0.348 121.628 121.223 0.094 0.000 2.044 172 L HA -0.142 4.195 4.340 -0.006 0.000 0.205 172 L C 1.997 178.948 176.870 0.136 0.000 1.075 172 L CA 1.364 56.265 54.840 0.102 0.000 0.747 172 L CB -0.479 41.633 42.059 0.089 0.000 0.903 172 L HN 0.142 nan 8.230 nan 0.000 0.435 173 D N 0.424 120.923 120.400 0.166 0.000 2.097 173 D HA -0.155 4.482 4.640 -0.006 0.000 0.195 173 D C 2.230 178.667 176.300 0.229 0.000 0.989 173 D CA 1.491 55.613 54.000 0.203 0.000 0.827 173 D CB -0.136 40.817 40.800 0.255 0.000 0.966 173 D HN 0.276 nan 8.370 nan 0.000 0.456 174 A N 0.744 123.688 122.820 0.207 0.000 1.892 174 A HA -0.285 4.031 4.320 -0.006 0.000 0.218 174 A C 2.198 179.954 177.584 0.288 0.000 1.188 174 A CA 2.075 54.278 52.037 0.277 0.000 0.631 174 A CB -0.745 18.362 19.000 0.179 0.000 0.822 174 A HN 0.147 nan 8.150 nan 0.000 0.447 175 Q N -0.649 119.267 119.800 0.193 0.000 2.124 175 Q HA 0.007 4.343 4.340 -0.006 0.000 0.202 175 Q C 2.074 178.211 176.000 0.228 0.000 0.977 175 Q CA 1.901 57.823 55.803 0.198 0.000 0.850 175 Q CB -0.506 28.309 28.738 0.128 0.000 0.901 175 Q HN 0.614 nan 8.270 nan 0.000 0.429 176 A N -0.576 122.366 122.820 0.204 0.000 1.968 176 A HA -0.032 4.285 4.320 -0.006 0.000 0.217 176 A C 1.874 179.588 177.584 0.217 0.000 1.169 176 A CA 0.891 53.037 52.037 0.181 0.000 0.638 176 A CB -0.374 18.729 19.000 0.172 0.000 0.812 176 A HN 0.410 nan 8.150 nan 0.000 0.446 177 L N -2.174 119.235 121.223 0.311 0.000 2.209 177 L HA 0.017 4.353 4.340 -0.006 0.000 0.207 177 L C 2.354 179.456 176.870 0.387 0.000 1.094 177 L CA 0.734 55.795 54.840 0.368 0.000 0.790 177 L CB -0.437 41.873 42.059 0.419 0.000 0.932 177 L HN 0.478 nan 8.230 nan 0.000 0.447 178 F N 1.337 121.472 119.950 0.309 0.000 2.146 178 F HA -0.218 4.306 4.527 -0.006 0.000 0.298 178 F C 2.466 178.235 175.800 -0.052 0.000 1.096 178 F CA 1.648 59.722 58.000 0.124 0.000 1.275 178 F CB -0.239 38.673 39.000 -0.145 0.000 1.008 178 F HN 0.001 nan 8.300 nan 0.000 0.480 179 Q N 0.155 119.810 119.800 -0.243 0.000 2.119 179 Q HA -0.070 4.267 4.340 -0.006 0.000 0.201 179 Q C 2.451 178.235 176.000 -0.360 0.000 0.972 179 Q CA 1.571 57.152 55.803 -0.370 0.000 0.847 179 Q CB -0.498 28.155 28.738 -0.141 0.000 0.903 179 Q HN 0.523 nan 8.270 nan 0.000 0.433 180 A N 0.439 123.092 122.820 -0.279 0.000 1.933 180 A HA -0.114 4.203 4.320 -0.006 0.000 0.218 180 A C 2.209 179.160 177.584 -1.055 0.000 1.175 180 A CA 1.636 53.425 52.037 -0.412 0.000 0.628 180 A CB -1.050 17.869 19.000 -0.135 0.000 0.814 180 A HN 0.484 nan 8.150 nan 0.000 0.444 181 G N -0.755 107.313 108.800 -1.221 0.000 2.421 181 G HA2 -0.100 3.857 3.960 -0.006 0.000 0.217 181 G HA3 -0.100 3.857 3.960 -0.006 0.000 0.217 181 G C 1.332 175.764 174.900 -0.779 0.000 1.143 181 G CA 0.777 45.038 45.100 -1.398 0.000 0.784 181 G HN 0.450 nan 8.290 nan 0.000 0.541 182 E N 0.347 120.163 120.200 -0.640 0.000 2.110 182 E HA -0.043 4.304 4.350 -0.006 0.000 0.193 182 E C 1.813 178.182 176.600 -0.386 0.000 0.988 182 E CA 0.468 56.575 56.400 -0.488 0.000 0.804 182 E CB -0.195 29.182 29.700 -0.539 0.000 0.745 182 E HN 0.241 nan 8.360 nan 0.000 0.458 183 L N 0.842 121.815 121.223 -0.416 0.000 2.672 183 L HA 0.082 4.419 4.340 -0.006 0.000 0.236 183 L C 0.287 176.967 176.870 -0.316 0.000 1.186 183 L CA 0.367 55.032 54.840 -0.292 0.000 0.977 183 L CB -1.133 40.802 42.059 -0.207 0.000 1.203 183 L HN 0.094 nan 8.230 nan 0.000 0.448 184 K N -1.162 118.959 120.400 -0.465 0.000 3.035 184 K HA -0.248 4.068 4.320 -0.006 0.000 0.262 184 K C -0.230 176.239 176.600 -0.217 0.000 1.024 184 K CA 0.730 56.802 56.287 -0.358 0.000 0.748 184 K CB -1.861 30.573 32.500 -0.111 0.000 1.247 184 K HN 0.405 nan 8.250 nan 0.000 0.482 185 W N -3.186 118.023 121.300 -0.151 0.000 5.271 185 W HA -0.251 4.405 4.660 -0.005 0.000 0.364 185 W C 1.153 177.737 176.519 0.108 0.000 1.342 185 W CA 0.293 57.527 57.345 -0.186 0.000 0.899 185 W CB -1.949 27.333 29.460 -0.297 0.000 2.450 185 W HN 0.455 nan 8.180 nan 0.000 1.508 186 G N -1.075 107.832 108.800 0.177 0.000 3.192 186 G HA2 0.376 4.332 3.960 -0.006 0.000 0.239 186 G HA3 0.376 4.332 3.960 -0.006 0.000 0.239 186 G C 0.118 175.084 174.900 0.109 0.000 1.084 186 G CA 0.652 45.848 45.100 0.161 0.000 0.784 186 G HN 0.120 nan 8.290 nan 0.000 0.540 187 T N 0.833 115.452 114.554 0.108 0.000 2.912 187 T HA 0.398 4.744 4.350 -0.006 0.000 0.299 187 T C -0.892 173.821 174.700 0.022 0.000 1.052 187 T CA -0.439 61.681 62.100 0.035 0.000 0.996 187 T CB 1.997 70.867 68.868 0.003 0.000 1.070 187 T HN 0.086 nan 8.240 nan 0.000 0.465 188 D N 1.720 122.071 120.400 -0.081 0.000 2.689 188 D HA -0.139 4.498 4.640 -0.006 0.000 0.237 188 D C 0.825 176.943 176.300 -0.303 0.000 1.148 188 D CA 0.702 54.623 54.000 -0.132 0.000 0.656 188 D CB -0.495 40.282 40.800 -0.039 0.000 1.050 188 D HN 0.672 nan 8.370 nan 0.000 0.426 189 E N -0.099 119.731 120.200 -0.616 0.000 2.150 189 E HA -0.186 4.161 4.350 -0.006 0.000 0.193 189 E C 2.106 178.045 176.600 -1.102 0.000 0.985 189 E CA 1.451 57.127 56.400 -1.206 0.000 0.814 189 E CB 0.003 28.811 29.700 -1.487 0.000 0.752 189 E HN 0.608 nan 8.360 nan 0.000 0.466 190 E N 0.987 120.810 120.200 -0.630 0.000 2.114 190 E HA -0.324 4.023 4.350 -0.006 0.000 0.199 190 E C 1.979 178.415 176.600 -0.273 0.000 1.008 190 E CA 1.499 57.710 56.400 -0.314 0.000 0.810 190 E CB -0.783 28.834 29.700 -0.137 0.000 0.739 190 E HN 0.526 nan 8.360 nan 0.000 0.456 191 E N 0.400 120.455 120.200 -0.241 0.000 2.017 191 E HA -0.149 4.197 4.350 -0.006 0.000 0.193 191 E C 2.110 178.704 176.600 -0.010 0.000 0.997 191 E CA 1.830 58.181 56.400 -0.081 0.000 0.804 191 E CB -0.350 29.349 29.700 -0.002 0.000 0.757 191 E HN 0.703 nan 8.360 nan 0.000 0.448 192 F N -0.104 119.889 119.950 0.072 0.000 2.502 192 F HA 0.054 4.577 4.527 -0.006 0.000 0.298 192 F C 1.874 177.731 175.800 0.094 0.000 1.111 192 F CA 0.393 58.474 58.000 0.134 0.000 1.445 192 F CB -0.534 38.625 39.000 0.266 0.000 1.081 192 F HN -0.048 nan 8.300 nan 0.000 0.558 193 I N 0.693 121.137 120.570 -0.209 0.000 2.252 193 I HA -0.232 3.935 4.170 -0.006 0.000 0.245 193 I C 2.290 178.414 176.117 0.012 0.000 1.102 193 I CA 1.672 62.930 61.300 -0.070 0.000 1.385 193 I CB -0.764 37.124 38.000 -0.186 0.000 1.064 193 I HN 0.206 nan 8.210 nan 0.000 0.414 194 T N 1.271 115.818 114.554 -0.011 0.000 2.746 194 T HA -0.117 4.230 4.350 -0.006 0.000 0.267 194 T C 1.887 176.622 174.700 0.058 0.000 1.039 194 T CA 1.344 63.454 62.100 0.016 0.000 1.142 194 T CB -0.223 68.646 68.868 0.001 0.000 0.866 194 T HN 0.204 nan 8.240 nan 0.000 0.444 195 I N 0.599 121.232 120.570 0.104 0.000 2.090 195 I HA -0.128 4.039 4.170 -0.006 0.000 0.236 195 I C 2.190 178.397 176.117 0.150 0.000 1.064 195 I CA 0.925 62.313 61.300 0.146 0.000 1.324 195 I CB -0.335 37.789 38.000 0.207 0.000 1.044 195 I HN 0.144 nan 8.210 nan 0.000 0.399 196 L N 0.609 121.939 121.223 0.178 0.000 2.141 196 L HA -0.085 4.252 4.340 -0.006 0.000 0.209 196 L C 2.347 179.278 176.870 0.101 0.000 1.094 196 L CA 1.893 56.828 54.840 0.157 0.000 0.763 196 L CB -1.844 40.310 42.059 0.158 0.000 0.908 196 L HN 0.304 nan 8.230 nan 0.000 0.437 197 G N -3.340 105.507 108.800 0.078 0.000 2.939 197 G HA2 0.030 3.986 3.960 -0.006 0.000 0.210 197 G HA3 0.030 3.986 3.960 -0.006 0.000 0.210 197 G C 1.406 176.325 174.900 0.031 0.000 1.160 197 G CA 0.788 45.915 45.100 0.045 0.000 0.770 197 G HN 0.345 nan 8.290 nan 0.000 0.543 198 T N -0.725 113.851 114.554 0.037 0.000 3.168 198 T HA 0.205 4.551 4.350 -0.006 0.000 0.261 198 T C 0.953 175.663 174.700 0.016 0.000 0.931 198 T CA -0.494 61.618 62.100 0.020 0.000 0.949 198 T CB 0.566 69.441 68.868 0.012 0.000 1.229 198 T HN -0.004 nan 8.240 nan 0.000 0.504 199 R N 2.991 123.510 120.500 0.033 0.000 2.784 199 R HA 0.329 4.666 4.340 -0.006 0.000 0.266 199 R C 0.717 177.040 176.300 0.038 0.000 1.044 199 R CA 0.069 56.184 56.100 0.024 0.000 1.151 199 R CB 0.229 30.592 30.300 0.106 0.000 1.037 199 R HN 0.467 nan 8.270 nan 0.000 0.478 200 S N -0.176 115.541 115.700 0.028 0.000 2.593 200 S HA 0.030 4.497 4.470 -0.006 0.000 0.269 200 S C 1.624 176.240 174.600 0.027 0.000 1.334 200 S CA -0.823 57.393 58.200 0.028 0.000 1.015 200 S CB 0.964 64.177 63.200 0.022 0.000 0.912 200 S HN 0.321 nan 8.310 nan 0.000 0.541 201 V N 2.666 122.582 119.914 0.004 0.000 2.220 201 V HA -0.248 3.869 4.120 -0.006 0.000 0.250 201 V C 3.047 179.102 176.094 -0.064 0.000 1.056 201 V CA 2.753 65.038 62.300 -0.025 0.000 1.016 201 V CB -1.721 30.101 31.823 -0.003 0.000 0.639 201 V HN 1.114 nan 8.190 nan 0.000 0.446 202 S N -0.541 115.142 115.700 -0.029 0.000 2.382 202 S HA -0.318 4.149 4.470 -0.006 0.000 0.228 202 S C 1.914 176.482 174.600 -0.054 0.000 1.027 202 S CA 1.881 60.057 58.200 -0.040 0.000 0.991 202 S CB -0.790 62.406 63.200 -0.008 0.000 0.823 202 S HN 0.801 nan 8.310 nan 0.000 0.469 203 H N 1.959 120.970 119.070 -0.098 0.000 2.290 203 H HA 0.064 4.617 4.556 -0.006 0.000 0.298 203 H C 1.852 177.070 175.328 -0.183 0.000 1.087 203 H CA 2.092 58.079 56.048 -0.102 0.000 1.291 203 H CB -0.548 29.173 29.762 -0.069 0.000 1.369 203 H HN 0.369 nan 8.280 nan 0.000 0.492 204 L N -0.235 120.803 121.223 -0.308 0.000 2.141 204 L HA -0.093 4.244 4.340 -0.006 0.000 0.209 204 L C 2.718 178.932 176.870 -1.094 0.000 1.094 204 L CA 1.072 55.530 54.840 -0.636 0.000 0.763 204 L CB -0.300 41.481 42.059 -0.463 0.000 0.908 204 L HN 0.291 nan 8.230 nan 0.000 0.437 205 R N -0.304 119.793 120.500 -0.672 0.000 2.092 205 R HA -0.168 4.169 4.340 -0.006 0.000 0.231 205 R C 2.365 178.485 176.300 -0.300 0.000 1.119 205 R CA 1.053 56.864 56.100 -0.481 0.000 0.970 205 R CB -0.219 29.966 30.300 -0.193 0.000 0.864 205 R HN 0.163 nan 8.270 nan 0.000 0.440 206 R N 0.695 121.026 120.500 -0.281 0.000 2.073 206 R HA -0.088 4.249 4.340 -0.006 0.000 0.234 206 R C 2.056 178.243 176.300 -0.187 0.000 1.134 206 R CA 1.197 57.182 56.100 -0.191 0.000 0.952 206 R CB -0.515 29.675 30.300 -0.183 0.000 0.850 206 R HN -0.016 nan 8.270 nan 0.000 0.433 207 V N 0.610 120.320 119.914 -0.339 0.000 2.332 207 V HA -0.263 3.854 4.120 -0.006 0.000 0.248 207 V C 2.002 178.170 176.094 0.123 0.000 1.055 207 V CA 1.811 64.009 62.300 -0.170 0.000 1.038 207 V CB -0.648 31.029 31.823 -0.243 0.000 0.651 207 V HN 0.220 nan 8.190 nan 0.000 0.450 208 F N 0.462 120.401 119.950 -0.018 0.000 2.171 208 F HA -0.120 4.404 4.527 -0.006 0.000 0.300 208 F C 2.338 178.182 175.800 0.073 0.000 1.090 208 F CA 1.000 59.007 58.000 0.012 0.000 1.293 208 F CB -1.206 37.774 39.000 -0.034 0.000 1.013 208 F HN 0.266 nan 8.300 nan 0.000 0.486 209 D N -0.022 120.502 120.400 0.206 0.000 2.097 209 D HA -0.131 4.506 4.640 -0.006 0.000 0.197 209 D C 2.440 178.803 176.300 0.104 0.000 0.984 209 D CA 1.324 55.398 54.000 0.125 0.000 0.826 209 D CB -0.448 40.387 40.800 0.059 0.000 0.973 209 D HN 0.089 nan 8.370 nan 0.000 0.460 210 K N 0.170 120.621 120.400 0.085 0.000 2.032 210 K HA -0.214 4.102 4.320 -0.006 0.000 0.209 210 K C 2.266 178.908 176.600 0.070 0.000 1.048 210 K CA 1.056 57.375 56.287 0.054 0.000 0.927 210 K CB -1.180 31.342 32.500 0.037 0.000 0.712 210 K HN 0.358 nan 8.250 nan 0.000 0.441 211 Y N 0.265 120.588 120.300 0.039 0.000 2.139 211 Y HA -0.265 4.282 4.550 -0.005 0.000 0.282 211 Y C 2.424 178.313 175.900 -0.018 0.000 1.179 211 Y CA 2.674 60.798 58.100 0.040 0.000 1.161 211 Y CB -0.253 38.288 38.460 0.135 0.000 0.970 211 Y HN 0.188 nan 8.280 nan 0.000 0.511 212 M N -0.520 119.192 119.600 0.186 0.000 2.132 212 M HA -0.190 4.286 4.480 -0.006 0.000 0.263 212 M C 1.826 178.091 176.300 -0.058 0.000 1.065 212 M CA 2.233 57.584 55.300 0.085 0.000 1.122 212 M CB -0.785 31.888 32.600 0.121 0.000 1.365 212 M HN 0.345 nan 8.290 nan 0.000 0.411 213 T N 1.371 115.891 114.554 -0.057 0.000 2.622 213 T HA -0.179 4.167 4.350 -0.006 0.000 0.266 213 T C 1.887 176.474 174.700 -0.189 0.000 1.047 213 T CA 1.884 63.928 62.100 -0.095 0.000 1.159 213 T CB -0.517 68.312 68.868 -0.065 0.000 0.863 213 T HN 0.406 nan 8.240 nan 0.000 0.422 214 I N 1.390 121.799 120.570 -0.268 0.000 2.315 214 I HA -0.207 3.960 4.170 -0.006 0.000 0.251 214 I C 2.529 178.224 176.117 -0.702 0.000 1.125 214 I CA 1.612 62.641 61.300 -0.451 0.000 1.392 214 I CB -0.150 37.550 38.000 -0.499 0.000 1.065 214 I HN 0.381 nan 8.210 nan 0.000 0.424 215 S N -1.636 113.671 115.700 -0.655 0.000 2.554 215 S HA 0.307 4.773 4.470 -0.006 0.000 0.227 215 S C 1.575 176.017 174.600 -0.264 0.000 1.050 215 S CA 0.477 58.289 58.200 -0.647 0.000 0.927 215 S CB 1.133 63.897 63.200 -0.728 0.000 0.859 215 S HN 0.509 nan 8.310 nan 0.000 0.494 216 G N 0.396 109.086 108.800 -0.183 0.000 2.363 216 G HA2 -0.145 3.812 3.960 -0.006 0.000 0.238 216 G HA3 -0.145 3.812 3.960 -0.006 0.000 0.238 216 G C 0.266 175.152 174.900 -0.023 0.000 1.062 216 G CA 0.178 45.228 45.100 -0.082 0.000 0.629 216 G HN 1.516 nan 8.290 nan 0.000 0.514 217 F N 2.173 122.127 119.950 0.006 0.000 2.483 217 F HA 0.871 5.394 4.527 -0.006 0.000 0.329 217 F C 0.635 176.533 175.800 0.164 0.000 1.064 217 F CA -0.718 57.329 58.000 0.078 0.000 0.986 217 F CB 0.718 39.780 39.000 0.105 0.000 1.218 217 F HN 0.224 nan 8.300 nan 0.000 0.484 218 Q N 1.302 121.186 119.800 0.140 0.000 2.443 218 Q HA 0.235 4.571 4.340 -0.006 0.000 0.232 218 Q C 1.482 177.573 176.000 0.152 0.000 1.026 218 Q CA 0.193 56.082 55.803 0.143 0.000 0.924 218 Q CB 1.989 30.747 28.738 0.033 0.000 1.256 218 Q HN 0.922 nan 8.270 nan 0.000 0.519 219 I N 0.919 121.432 120.570 -0.094 0.000 2.493 219 I HA -0.284 3.882 4.170 -0.006 0.000 0.254 219 I C 1.163 177.154 176.117 -0.210 0.000 1.160 219 I CA 1.169 62.229 61.300 -0.399 0.000 1.445 219 I CB 0.309 37.749 38.000 -0.933 0.000 1.086 219 I HN 0.606 nan 8.210 nan 0.000 0.433 220 E N 0.895 120.981 120.200 -0.190 0.000 2.110 220 E HA -0.260 4.087 4.350 -0.006 0.000 0.193 220 E C 1.908 178.485 176.600 -0.039 0.000 0.988 220 E CA 1.308 57.628 56.400 -0.134 0.000 0.804 220 E CB -0.109 29.525 29.700 -0.110 0.000 0.745 220 E HN 0.530 nan 8.360 nan 0.000 0.458 221 E N -0.474 119.734 120.200 0.014 0.000 2.338 221 E HA -0.094 4.252 4.350 -0.006 0.000 0.197 221 E C 1.594 178.246 176.600 0.087 0.000 1.007 221 E CA 1.154 57.584 56.400 0.050 0.000 0.849 221 E CB 0.068 29.807 29.700 0.064 0.000 0.774 221 E HN 0.202 nan 8.360 nan 0.000 0.506 222 T N 0.604 115.239 114.554 0.135 0.000 2.777 222 T HA -0.107 4.240 4.350 -0.006 0.000 0.266 222 T C 1.790 176.613 174.700 0.206 0.000 1.040 222 T CA 0.835 63.057 62.100 0.203 0.000 1.141 222 T CB -0.049 69.031 68.868 0.353 0.000 0.868 222 T HN 0.046 nan 8.240 nan 0.000 0.444 223 I N 0.394 121.046 120.570 0.137 0.000 2.235 223 I HA 0.027 4.193 4.170 -0.006 0.000 0.241 223 I C 0.999 177.134 176.117 0.031 0.000 1.085 223 I CA 1.077 62.416 61.300 0.065 0.000 1.378 223 I CB -0.000 37.933 38.000 -0.111 0.000 1.076 223 I HN 0.106 nan 8.210 nan 0.000 0.415 228 S N -0.168 115.513 115.700 -0.031 0.000 2.600 228 S HA 0.945 5.411 4.470 -0.006 0.000 0.300 228 S C 0.756 175.324 174.600 -0.053 0.000 1.087 228 S CA -0.357 57.824 58.200 -0.032 0.000 0.965 228 S CB 1.620 64.795 63.200 -0.042 0.000 1.089 228 S HN 0.870 nan 8.310 nan 0.000 0.496 229 G N 1.133 109.903 108.800 -0.049 0.000 2.516 229 G HA2 0.246 4.202 3.960 -0.006 0.000 0.276 229 G HA3 0.246 4.202 3.960 -0.006 0.000 0.276 229 G C 0.471 175.278 174.900 -0.154 0.000 1.390 229 G CA -0.591 44.463 45.100 -0.078 0.000 1.050 229 G HN 0.679 nan 8.290 nan 0.000 0.519 230 N N -0.982 117.569 118.700 -0.248 0.000 2.080 230 N HA -0.105 4.632 4.740 -0.006 0.000 0.189 230 N C 2.173 177.426 175.510 -0.429 0.000 1.036 230 N CA 0.608 53.337 53.050 -0.535 0.000 0.846 230 N CB -0.630 37.273 38.487 -0.972 0.000 1.015 230 N HN 0.289 nan 8.380 nan 0.000 0.423 231 L N 1.838 122.956 121.223 -0.175 0.000 2.043 231 L HA -0.189 4.148 4.340 -0.006 0.000 0.212 231 L C 1.645 178.485 176.870 -0.050 0.000 1.075 231 L CA 1.851 56.731 54.840 0.066 0.000 0.752 231 L CB -0.819 41.350 42.059 0.183 0.000 0.891 231 L HN 0.106 nan 8.230 nan 0.000 0.432 232 E N -0.401 119.729 120.200 -0.116 0.000 2.072 232 E HA -0.165 4.182 4.350 -0.006 0.000 0.191 232 E C 2.000 178.483 176.600 -0.195 0.000 0.985 232 E CA 1.222 57.492 56.400 -0.217 0.000 0.801 232 E CB -0.295 29.318 29.700 -0.145 0.000 0.750 232 E HN 0.498 nan 8.360 nan 0.000 0.452 233 N N 0.448 119.062 118.700 -0.144 0.000 2.149 233 N HA -0.154 4.582 4.740 -0.006 0.000 0.188 233 N C 1.701 177.161 175.510 -0.084 0.000 1.019 233 N CA 0.734 53.718 53.050 -0.112 0.000 0.857 233 N CB -0.229 38.194 38.487 -0.107 0.000 0.997 233 N HN 0.173 nan 8.380 nan 0.000 0.426 234 L N 0.657 121.853 121.223 -0.046 0.000 2.056 234 L HA -0.046 4.291 4.340 -0.006 0.000 0.207 234 L C 1.951 178.769 176.870 -0.085 0.000 1.078 234 L CA 0.856 55.707 54.840 0.017 0.000 0.749 234 L CB -0.238 41.933 42.059 0.186 0.000 0.901 234 L HN 0.140 nan 8.230 nan 0.000 0.433 235 L N -0.587 120.536 121.223 -0.166 0.000 2.046 235 L HA -0.291 4.046 4.340 -0.006 0.000 0.208 235 L C 2.572 179.266 176.870 -0.293 0.000 1.077 235 L CA 1.176 55.845 54.840 -0.285 0.000 0.747 235 L CB -0.550 41.168 42.059 -0.567 0.000 0.896 235 L HN 0.298 nan 8.230 nan 0.000 0.432 236 L N -0.357 120.704 121.223 -0.271 0.000 2.046 236 L HA -0.227 4.110 4.340 -0.006 0.000 0.208 236 L C 2.860 179.583 176.870 -0.245 0.000 1.077 236 L CA 1.287 55.989 54.840 -0.230 0.000 0.747 236 L CB -0.603 41.362 42.059 -0.157 0.000 0.896 236 L HN 0.283 nan 8.230 nan 0.000 0.432 237 A N -0.757 121.908 122.820 -0.258 0.000 1.898 237 A HA -0.126 4.191 4.320 -0.006 0.000 0.216 237 A C 2.279 179.544 177.584 -0.532 0.000 1.181 237 A CA 1.453 53.181 52.037 -0.516 0.000 0.620 237 A CB -0.682 18.142 19.000 -0.293 0.000 0.819 237 A HN 0.194 nan 8.150 nan 0.000 0.442 238 V N -0.461 119.290 119.914 -0.273 0.000 2.358 238 V HA -0.206 3.910 4.120 -0.006 0.000 0.246 238 V C 2.586 178.612 176.094 -0.113 0.000 1.047 238 V CA 1.910 64.113 62.300 -0.162 0.000 1.035 238 V CB -0.584 31.192 31.823 -0.079 0.000 0.658 238 V HN 0.362 nan 8.190 nan 0.000 0.452 239 V N -0.260 119.561 119.914 -0.154 0.000 2.295 239 V HA -0.283 3.833 4.120 -0.006 0.000 0.246 239 V C 2.420 178.459 176.094 -0.092 0.000 1.049 239 V CA 2.133 64.343 62.300 -0.151 0.000 1.024 239 V CB -0.632 30.941 31.823 -0.416 0.000 0.648 239 V HN 0.532 nan 8.190 nan 0.000 0.447 240 K N -0.218 120.085 120.400 -0.162 0.000 2.097 240 K HA -0.109 4.207 4.320 -0.006 0.000 0.205 240 K C 2.364 178.948 176.600 -0.026 0.000 1.050 240 K CA 1.581 57.823 56.287 -0.075 0.000 0.938 240 K CB -0.267 32.207 32.500 -0.044 0.000 0.718 240 K HN 0.351 nan 8.250 nan 0.000 0.442 241 S N 0.996 116.602 115.700 -0.158 0.000 2.402 241 S HA -0.043 4.424 4.470 -0.006 0.000 0.229 241 S C 1.833 176.459 174.600 0.043 0.000 1.021 241 S CA 0.684 58.858 58.200 -0.044 0.000 0.974 241 S CB -0.074 63.050 63.200 -0.127 0.000 0.800 241 S HN 0.171 nan 8.310 nan 0.000 0.484 242 I N 1.861 122.471 120.570 0.068 0.000 2.179 242 I HA -0.125 4.042 4.170 -0.006 0.000 0.242 242 I C 2.449 178.645 176.117 0.132 0.000 1.088 242 I CA 1.396 62.767 61.300 0.119 0.000 1.357 242 I CB -0.930 37.200 38.000 0.216 0.000 1.051 242 I HN 0.286 nan 8.210 nan 0.000 0.409 243 R N 0.183 120.795 120.500 0.186 0.000 2.081 243 R HA -0.061 4.276 4.340 -0.006 0.000 0.235 243 R C 0.729 177.090 176.300 0.101 0.000 1.131 243 R CA 1.172 57.365 56.100 0.154 0.000 0.960 243 R CB -0.121 30.268 30.300 0.148 0.000 0.856 243 R HN 0.273 nan 8.270 nan 0.000 0.436 244 S N -1.314 114.449 115.700 0.105 0.000 2.561 244 S HA 0.179 4.646 4.470 -0.006 0.000 0.292 244 S C 0.402 175.090 174.600 0.146 0.000 1.107 244 S CA -0.728 57.535 58.200 0.106 0.000 0.969 244 S CB 0.594 63.849 63.200 0.093 0.000 1.150 244 S HN 0.134 nan 8.310 nan 0.000 0.451 245 I N 4.457 125.114 120.570 0.144 0.000 2.179 245 I HA -0.001 4.166 4.170 -0.006 0.000 0.242 245 I C -0.926 175.310 176.117 0.199 0.000 1.088 245 I CA 0.808 62.224 61.300 0.193 0.000 1.357 245 I CB -0.787 37.305 38.000 0.154 0.000 1.051 245 I HN 0.482 nan 8.210 nan 0.000 0.409 246 P HA -0.142 nan 4.420 nan 0.000 0.217 246 P C 1.450 178.835 177.300 0.141 0.000 1.150 246 P CA 1.637 64.813 63.100 0.128 0.000 0.832 246 P CB -0.023 31.739 31.700 0.103 0.000 0.787 247 A N -0.922 121.985 122.820 0.145 0.000 1.877 247 A HA -0.250 4.067 4.320 -0.006 0.000 0.216 247 A C 2.313 180.027 177.584 0.217 0.000 1.186 247 A CA 1.646 53.773 52.037 0.150 0.000 0.620 247 A CB -1.983 17.082 19.000 0.108 0.000 0.822 247 A HN 0.171 nan 8.150 nan 0.000 0.443 248 Y N 0.565 120.933 120.300 0.113 0.000 2.181 248 Y HA -0.130 4.417 4.550 -0.005 0.000 0.288 248 Y C 1.833 177.827 175.900 0.156 0.000 1.146 248 Y CA 1.781 59.955 58.100 0.124 0.000 1.164 248 Y CB -0.452 38.064 38.460 0.093 0.000 0.982 248 Y HN 0.198 nan 8.280 nan 0.000 0.515 249 L N -0.300 120.872 121.223 -0.085 0.000 2.217 249 L HA -0.073 4.264 4.340 -0.006 0.000 0.211 249 L C 2.727 179.600 176.870 0.005 0.000 1.107 249 L CA 0.810 55.550 54.840 -0.166 0.000 0.783 249 L CB -0.833 41.211 42.059 -0.025 0.000 0.919 249 L HN 0.313 nan 8.230 nan 0.000 0.442 250 A N 0.076 122.981 122.820 0.143 0.000 1.898 250 A HA -0.250 4.066 4.320 -0.006 0.000 0.216 250 A C 2.253 180.049 177.584 0.354 0.000 1.181 250 A CA 1.805 54.041 52.037 0.332 0.000 0.620 250 A CB -0.403 18.838 19.000 0.402 0.000 0.819 250 A HN 0.443 nan 8.150 nan 0.000 0.442 251 E N -0.724 119.654 120.200 0.298 0.000 2.077 251 E HA -0.146 4.200 4.350 -0.006 0.000 0.193 251 E C 1.977 178.736 176.600 0.264 0.000 0.989 251 E CA 1.654 58.259 56.400 0.342 0.000 0.800 251 E CB -0.171 29.783 29.700 0.423 0.000 0.746 251 E HN 0.544 nan 8.360 nan 0.000 0.452 252 T N 1.304 115.903 114.554 0.075 0.000 2.684 252 T HA -0.176 4.171 4.350 -0.006 0.000 0.267 252 T C 1.853 176.600 174.700 0.079 0.000 1.036 252 T CA 1.294 63.408 62.100 0.023 0.000 1.148 252 T CB -0.264 68.464 68.868 -0.232 0.000 0.863 252 T HN 0.146 nan 8.240 nan 0.000 0.436 253 L N -0.410 120.859 121.223 0.076 0.000 2.042 253 L HA -0.142 4.194 4.340 -0.006 0.000 0.210 253 L C 2.373 179.301 176.870 0.097 0.000 1.076 253 L CA 1.640 56.525 54.840 0.076 0.000 0.749 253 L CB -0.572 41.520 42.059 0.055 0.000 0.893 253 L HN 0.281 nan 8.230 nan 0.000 0.432 254 Y N -0.276 119.993 120.300 -0.053 0.000 2.097 254 Y HA -0.342 4.206 4.550 -0.003 0.000 0.282 254 Y C 2.387 178.042 175.900 -0.409 0.000 1.152 254 Y CA 1.740 59.603 58.100 -0.395 0.000 1.136 254 Y CB -0.560 37.085 38.460 -1.359 0.000 0.975 254 Y HN 0.069 nan 8.280 nan 0.000 0.498 255 Y N -0.284 119.922 120.300 -0.158 0.000 2.421 255 Y HA -0.040 4.505 4.550 -0.007 0.000 0.292 255 Y C 2.558 178.380 175.900 -0.131 0.000 1.136 255 Y CA 0.829 58.824 58.100 -0.175 0.000 1.255 255 Y CB -0.981 37.465 38.460 -0.024 0.000 0.991 255 Y HN 0.255 nan 8.280 nan 0.000 0.552 256 A N -0.680 122.160 122.820 0.034 0.000 2.070 256 A HA -0.158 4.159 4.320 -0.006 0.000 0.220 256 A C 2.023 179.589 177.584 -0.030 0.000 1.159 256 A CA 1.794 53.843 52.037 0.020 0.000 0.656 256 A CB -0.447 18.570 19.000 0.027 0.000 0.800 256 A HN 0.503 nan 8.150 nan 0.000 0.453 257 M N -1.645 117.885 119.600 -0.116 0.000 2.329 257 M HA -0.031 4.446 4.480 -0.006 0.000 0.281 257 M C 2.045 178.217 176.300 -0.213 0.000 1.088 257 M CA 0.812 56.031 55.300 -0.136 0.000 1.108 257 M CB 0.645 33.171 32.600 -0.123 0.000 1.657 257 M HN 0.360 nan 8.290 nan 0.000 0.579 258 K N 0.551 120.716 120.400 -0.391 0.000 2.147 258 K HA 0.078 4.395 4.320 -0.006 0.000 0.205 258 K C 1.052 177.534 176.600 -0.196 0.000 1.049 258 K CA 1.201 57.218 56.287 -0.450 0.000 0.936 258 K CB -1.667 30.320 32.500 -0.856 0.000 0.722 258 K HN 0.450 nan 8.250 nan 0.000 0.446 259 G N -0.331 108.401 108.800 -0.112 0.000 2.624 259 G HA2 0.447 4.404 3.960 -0.006 0.000 0.217 259 G HA3 0.447 4.404 3.960 -0.006 0.000 0.217 259 G C 1.404 176.283 174.900 -0.035 0.000 1.506 259 G CA 0.088 45.160 45.100 -0.048 0.000 1.072 259 G HN 0.548 nan 8.290 nan 0.000 0.568 260 A N -0.804 122.006 122.820 -0.016 0.000 1.842 260 A HA 0.199 4.516 4.320 -0.006 0.000 0.217 260 A C 1.985 179.564 177.584 -0.009 0.000 1.206 260 A CA 2.631 54.663 52.037 -0.009 0.000 0.630 260 A CB -1.249 17.750 19.000 -0.003 0.000 0.839 260 A HN 1.118 nan 8.150 nan 0.000 0.447 261 G N -2.877 105.921 108.800 -0.004 0.000 3.441 261 G HA2 0.507 4.464 3.960 -0.006 0.000 0.195 261 G HA3 0.507 4.464 3.960 -0.006 0.000 0.195 261 G C -0.536 174.367 174.900 0.005 0.000 1.633 261 G CA 0.664 45.766 45.100 0.003 0.000 0.895 261 G HN 0.531 nan 8.290 nan 0.000 0.654 262 T N 0.357 114.924 114.554 0.022 0.000 3.105 262 T HA 0.316 4.663 4.350 -0.006 0.000 0.321 262 T C -1.817 172.916 174.700 0.054 0.000 1.135 262 T CA -0.475 61.645 62.100 0.034 0.000 1.053 262 T CB 2.071 70.974 68.868 0.058 0.000 1.133 262 T HN 0.351 nan 8.240 nan 0.000 0.463 263 D N 2.175 122.608 120.400 0.056 0.000 2.508 263 D HA 0.121 4.758 4.640 -0.006 0.000 0.224 263 D C 0.831 177.203 176.300 0.120 0.000 1.171 263 D CA -0.257 53.793 54.000 0.084 0.000 1.006 263 D CB 0.227 41.073 40.800 0.077 0.000 1.073 263 D HN 0.373 nan 8.370 nan 0.000 0.513 264 D N 1.076 121.561 120.400 0.140 0.000 2.144 264 D HA -0.204 4.432 4.640 -0.006 0.000 0.199 264 D C 1.574 178.006 176.300 0.220 0.000 0.984 264 D CA 0.786 54.902 54.000 0.192 0.000 0.834 264 D CB -0.097 40.786 40.800 0.139 0.000 0.955 264 D HN 0.682 nan 8.370 nan 0.000 0.465 265 H N 0.625 119.751 119.070 0.092 0.000 2.321 265 H HA -0.131 4.423 4.556 -0.003 0.000 0.295 265 H C 1.700 177.097 175.328 0.115 0.000 1.102 265 H CA 1.855 57.968 56.048 0.108 0.000 1.266 265 H CB 0.406 30.226 29.762 0.096 0.000 1.363 265 H HN 0.042 nan 8.280 nan 0.000 0.492 266 T N 1.605 116.212 114.554 0.088 0.000 2.737 266 T HA -0.111 4.235 4.350 -0.006 0.000 0.265 266 T C 2.251 176.976 174.700 0.042 0.000 1.038 266 T CA 0.788 62.899 62.100 0.018 0.000 1.144 266 T CB -0.405 68.487 68.868 0.041 0.000 0.866 266 T HN 0.241 nan 8.240 nan 0.000 0.434 267 L N 0.603 121.869 121.223 0.072 0.000 1.971 267 L HA -0.151 4.185 4.340 -0.006 0.000 0.215 267 L C 2.449 179.359 176.870 0.068 0.000 1.072 267 L CA 1.754 56.627 54.840 0.054 0.000 0.758 267 L CB -0.448 41.652 42.059 0.069 0.000 0.889 267 L HN 0.306 nan 8.230 nan 0.000 0.433 268 I N -0.617 120.034 120.570 0.135 0.000 2.151 268 I HA -0.394 3.773 4.170 -0.006 0.000 0.243 268 I C 2.806 179.000 176.117 0.129 0.000 1.080 268 I CA 1.681 63.070 61.300 0.148 0.000 1.339 268 I CB -0.414 37.708 38.000 0.204 0.000 1.039 268 I HN 0.340 nan 8.210 nan 0.000 0.409 269 R N 0.727 121.305 120.500 0.130 0.000 2.075 269 R HA -0.124 4.212 4.340 -0.006 0.000 0.232 269 R C 2.240 178.643 176.300 0.171 0.000 1.126 269 R CA 1.443 57.663 56.100 0.201 0.000 0.963 269 R CB -0.107 30.222 30.300 0.047 0.000 0.858 269 R HN 0.165 nan 8.270 nan 0.000 0.435 270 V N 1.434 121.396 119.914 0.080 0.000 2.358 270 V HA -0.225 3.892 4.120 -0.006 0.000 0.246 270 V C 2.421 178.542 176.094 0.044 0.000 1.047 270 V CA 1.299 63.632 62.300 0.054 0.000 1.035 270 V CB -0.338 31.493 31.823 0.013 0.000 0.658 270 V HN 0.309 nan 8.190 nan 0.000 0.452 271 I N -0.075 120.508 120.570 0.021 0.000 2.202 271 I HA -0.156 4.010 4.170 -0.006 0.000 0.242 271 I C 2.491 178.600 176.117 -0.014 0.000 1.091 271 I CA 1.464 62.759 61.300 -0.008 0.000 1.368 271 I CB -1.085 36.894 38.000 -0.036 0.000 1.058 271 I HN 0.172 nan 8.210 nan 0.000 0.410 272 V N 1.496 121.397 119.914 -0.023 0.000 2.261 272 V HA -0.234 3.883 4.120 -0.006 0.000 0.246 272 V C 2.703 178.729 176.094 -0.113 0.000 1.047 272 V CA 2.196 64.418 62.300 -0.130 0.000 1.015 272 V CB -0.909 30.742 31.823 -0.287 0.000 0.642 272 V HN 0.564 nan 8.190 nan 0.000 0.446 273 S N -0.224 115.497 115.700 0.035 0.000 2.453 273 S HA -0.083 4.384 4.470 -0.006 0.000 0.231 273 S C 1.849 176.500 174.600 0.086 0.000 1.005 273 S CA 0.678 58.962 58.200 0.139 0.000 0.949 273 S CB -0.202 63.209 63.200 0.351 0.000 0.774 273 S HN 0.485 nan 8.310 nan 0.000 0.510 274 R N 1.212 121.747 120.500 0.058 0.000 2.365 274 R HA 0.244 4.580 4.340 -0.006 0.000 0.223 274 R C 2.251 178.575 176.300 0.040 0.000 0.899 274 R CA 0.835 56.968 56.100 0.056 0.000 1.059 274 R CB -0.479 29.856 30.300 0.058 0.000 1.086 274 R HN 0.698 nan 8.270 nan 0.000 0.522 275 S N 0.667 116.375 115.700 0.014 0.000 2.440 275 S HA -0.111 4.356 4.470 -0.006 0.000 0.238 275 S C 1.213 175.821 174.600 0.014 0.000 1.010 275 S CA 1.104 59.308 58.200 0.006 0.000 0.972 275 S CB -0.004 63.180 63.200 -0.027 0.000 0.774 275 S HN 0.357 nan 8.310 nan 0.000 0.501 276 E N -0.505 119.702 120.200 0.012 0.000 2.583 276 E HA 0.410 4.757 4.350 -0.006 0.000 0.213 276 E C 0.753 177.369 176.600 0.027 0.000 0.989 276 E CA -0.060 56.347 56.400 0.012 0.000 0.991 276 E CB 0.417 30.113 29.700 -0.007 0.000 1.040 276 E HN 0.549 nan 8.360 nan 0.000 0.481 277 I N 0.779 121.375 120.570 0.044 0.000 3.523 277 I HA 0.011 4.177 4.170 -0.006 0.000 0.244 277 I C 0.697 176.856 176.117 0.071 0.000 1.110 277 I CA 0.394 61.726 61.300 0.054 0.000 1.517 277 I CB 0.660 38.697 38.000 0.061 0.000 1.505 277 I HN -0.032 nan 8.210 nan 0.000 0.460 278 D N -0.130 120.321 120.400 0.086 0.000 2.740 278 D HA 0.025 4.661 4.640 -0.006 0.000 0.305 278 D C 1.149 177.522 176.300 0.121 0.000 1.583 278 D CA -0.217 53.850 54.000 0.112 0.000 0.790 278 D CB -0.427 40.435 40.800 0.104 0.000 1.187 278 D HN 0.063 nan 8.370 nan 0.000 0.447 279 L N -0.096 121.193 121.223 0.110 0.000 2.191 279 L HA 0.140 4.477 4.340 -0.006 0.000 0.212 279 L C 1.676 178.617 176.870 0.119 0.000 1.103 279 L CA 1.311 56.205 54.840 0.091 0.000 0.769 279 L CB -0.768 41.330 42.059 0.064 0.000 0.908 279 L HN 0.176 nan 8.230 nan 0.000 0.438 280 F N 0.487 120.454 119.950 0.028 0.000 2.134 280 F HA -0.238 4.285 4.527 -0.006 0.000 0.299 280 F C 2.020 177.846 175.800 0.044 0.000 1.097 280 F CA 2.058 60.077 58.000 0.031 0.000 1.264 280 F CB -0.369 38.647 39.000 0.026 0.000 1.001 280 F HN 0.281 nan 8.300 nan 0.000 0.479 281 N N 0.822 119.599 118.700 0.129 0.000 2.188 281 N HA -0.154 4.583 4.740 -0.006 0.000 0.184 281 N C 1.909 177.418 175.510 -0.002 0.000 1.018 281 N CA 1.864 54.941 53.050 0.044 0.000 0.858 281 N CB -0.508 38.054 38.487 0.126 0.000 0.989 281 N HN 0.339 nan 8.380 nan 0.000 0.426 282 I N 0.800 121.393 120.570 0.038 0.000 2.208 282 I HA -0.294 3.873 4.170 -0.006 0.000 0.245 282 I C 2.297 178.447 176.117 0.054 0.000 1.097 282 I CA 1.227 62.565 61.300 0.063 0.000 1.363 282 I CB -0.177 37.861 38.000 0.064 0.000 1.051 282 I HN 0.111 nan 8.210 nan 0.000 0.413 283 R N 0.408 120.881 120.500 -0.045 0.000 2.091 283 R HA -0.166 4.171 4.340 -0.006 0.000 0.238 283 R C 2.589 178.860 176.300 -0.047 0.000 1.136 283 R CA 1.637 57.694 56.100 -0.070 0.000 0.959 283 R CB -0.294 29.905 30.300 -0.169 0.000 0.856 283 R HN 0.154 nan 8.270 nan 0.000 0.437 284 K N 0.369 120.667 120.400 -0.171 0.000 2.057 284 K HA -0.099 4.218 4.320 -0.006 0.000 0.207 284 K C 1.970 178.557 176.600 -0.021 0.000 1.049 284 K CA 1.324 57.531 56.287 -0.133 0.000 0.931 284 K CB -0.283 32.100 32.500 -0.196 0.000 0.714 284 K HN 0.332 nan 8.250 nan 0.000 0.440 285 E N -0.378 119.835 120.200 0.022 0.000 2.072 285 E HA -0.055 4.291 4.350 -0.006 0.000 0.191 285 E C 1.866 178.512 176.600 0.077 0.000 0.985 285 E CA 0.949 57.371 56.400 0.036 0.000 0.801 285 E CB -0.388 29.352 29.700 0.067 0.000 0.750 285 E HN 0.438 nan 8.360 nan 0.000 0.452 286 F N 1.859 121.843 119.950 0.057 0.000 2.134 286 F HA -0.184 4.340 4.527 -0.006 0.000 0.299 286 F C 2.546 178.429 175.800 0.137 0.000 1.097 286 F CA 1.422 59.542 58.000 0.199 0.000 1.264 286 F CB 0.092 39.178 39.000 0.143 0.000 1.001 286 F HN -0.091 nan 8.300 nan 0.000 0.479 287 R N 1.122 121.788 120.500 0.277 0.000 2.062 287 R HA -0.107 4.230 4.340 -0.006 0.000 0.229 287 R C 2.315 178.611 176.300 -0.006 0.000 1.128 287 R CA 1.699 57.885 56.100 0.143 0.000 0.960 287 R CB -0.766 29.591 30.300 0.094 0.000 0.855 287 R HN 0.213 nan 8.270 nan 0.000 0.432 288 K N 0.059 120.432 120.400 -0.045 0.000 2.020 288 K HA -0.149 4.168 4.320 -0.006 0.000 0.212 288 K C 1.170 177.643 176.600 -0.211 0.000 1.050 288 K CA 2.199 58.425 56.287 -0.103 0.000 0.929 288 K CB -0.169 32.277 32.500 -0.089 0.000 0.714 288 K HN 0.377 nan 8.250 nan 0.000 0.443 289 N N -1.495 116.986 118.700 -0.365 0.000 2.392 289 N HA 0.023 4.760 4.740 -0.006 0.000 0.177 289 N C 0.392 175.247 175.510 -1.093 0.000 1.066 289 N CA 0.202 52.825 53.050 -0.712 0.000 0.895 289 N CB 0.335 38.271 38.487 -0.919 0.000 0.988 289 N HN 0.067 nan 8.380 nan 0.000 0.457 290 F N -0.331 119.352 119.950 -0.445 0.000 2.746 290 F HA 0.482 5.008 4.527 -0.003 0.000 0.320 290 F C 1.065 176.700 175.800 -0.274 0.000 1.097 290 F CA -0.400 57.269 58.000 -0.551 0.000 1.195 290 F CB 0.396 38.755 39.000 -1.068 0.000 1.056 290 F HN -0.155 nan 8.300 nan 0.000 0.562 291 A N 0.225 123.005 122.820 -0.066 0.000 2.945 291 A HA -0.212 4.105 4.320 -0.006 0.000 0.263 291 A C 0.478 178.100 177.584 0.064 0.000 1.293 291 A CA 1.524 53.558 52.037 -0.005 0.000 0.944 291 A CB -2.493 16.498 19.000 -0.016 0.000 1.093 291 A HN 0.331 nan 8.150 nan 0.000 0.786 292 T N -0.677 113.958 114.554 0.135 0.000 2.883 292 T HA 0.648 4.995 4.350 -0.006 0.000 0.301 292 T C 0.076 174.954 174.700 0.298 0.000 1.158 292 T CA -0.071 62.143 62.100 0.189 0.000 1.007 292 T CB 1.508 70.501 68.868 0.209 0.000 1.186 292 T HN 1.606 nan 8.240 nan 0.000 0.499 293 S N 0.754 116.582 115.700 0.214 0.000 2.566 293 S HA 0.092 4.559 4.470 -0.006 0.000 0.280 293 S C 1.248 175.956 174.600 0.181 0.000 1.343 293 S CA -0.670 57.644 58.200 0.190 0.000 1.036 293 S CB 0.166 63.436 63.200 0.116 0.000 0.866 293 S HN 0.720 nan 8.310 nan 0.000 0.526 294 L N 1.597 122.770 121.223 -0.084 0.000 2.141 294 L HA 0.043 4.379 4.340 -0.006 0.000 0.209 294 L C 2.057 178.775 176.870 -0.254 0.000 1.094 294 L CA 1.585 56.046 54.840 -0.631 0.000 0.763 294 L CB -1.290 40.342 42.059 -0.712 0.000 0.908 294 L HN 0.863 nan 8.230 nan 0.000 0.437 295 Y N 0.498 120.689 120.300 -0.182 0.000 2.081 295 Y HA -0.359 4.189 4.550 -0.003 0.000 0.280 295 Y C 2.926 178.776 175.900 -0.084 0.000 1.163 295 Y CA 2.504 60.535 58.100 -0.117 0.000 1.135 295 Y CB -0.573 37.847 38.460 -0.067 0.000 0.970 295 Y HN 0.498 nan 8.280 nan 0.000 0.498 296 S N -0.548 115.278 115.700 0.210 0.000 2.399 296 S HA -0.287 4.179 4.470 -0.006 0.000 0.231 296 S C 2.121 176.752 174.600 0.052 0.000 1.022 296 S CA 1.510 59.799 58.200 0.149 0.000 0.983 296 S CB -0.715 62.574 63.200 0.147 0.000 0.803 296 S HN 0.645 nan 8.310 nan 0.000 0.480 297 M N 0.713 120.332 119.600 0.032 0.000 2.200 297 M HA 0.158 4.635 4.480 -0.006 0.000 0.265 297 M C 1.905 178.156 176.300 -0.083 0.000 1.066 297 M CA 1.200 56.507 55.300 0.011 0.000 1.127 297 M CB -0.253 32.408 32.600 0.102 0.000 1.379 297 M HN 0.329 nan 8.290 nan 0.000 0.420 298 I N 0.177 120.647 120.570 -0.167 0.000 2.142 298 I HA -0.354 3.813 4.170 -0.006 0.000 0.240 298 I C 2.357 178.348 176.117 -0.211 0.000 1.078 298 I CA 1.482 62.645 61.300 -0.228 0.000 1.343 298 I CB -0.551 37.254 38.000 -0.326 0.000 1.046 298 I HN 0.298 nan 8.210 nan 0.000 0.405 299 K N 1.188 121.456 120.400 -0.219 0.000 2.077 299 K HA -0.227 4.090 4.320 -0.006 0.000 0.213 299 K C 1.996 178.547 176.600 -0.082 0.000 1.051 299 K CA 2.087 58.280 56.287 -0.155 0.000 0.929 299 K CB -0.503 31.948 32.500 -0.082 0.000 0.715 299 K HN 0.404 nan 8.250 nan 0.000 0.451 300 G N -0.592 108.177 108.800 -0.052 0.000 2.430 300 G HA2 -0.156 3.801 3.960 -0.006 0.000 0.216 300 G HA3 -0.156 3.801 3.960 -0.006 0.000 0.216 300 G C 0.797 175.678 174.900 -0.032 0.000 1.146 300 G CA 0.814 45.898 45.100 -0.027 0.000 0.793 300 G HN 0.358 nan 8.290 nan 0.000 0.537 301 D N -0.678 119.692 120.400 -0.049 0.000 2.367 301 D HA 0.156 4.793 4.640 -0.006 0.000 0.207 301 D C 1.237 177.529 176.300 -0.013 0.000 1.034 301 D CA 0.585 54.565 54.000 -0.033 0.000 0.861 301 D CB 0.572 41.346 40.800 -0.043 0.000 0.943 301 D HN 0.394 nan 8.370 nan 0.000 0.515 302 T N -2.584 111.942 114.554 -0.047 0.000 2.916 302 T HA 0.725 5.072 4.350 -0.006 0.000 0.292 302 T C -0.164 174.525 174.700 -0.018 0.000 1.064 302 T CA -0.750 61.337 62.100 -0.021 0.000 1.011 302 T CB 2.135 70.868 68.868 -0.224 0.000 1.152 302 T HN -0.070 nan 8.240 nan 0.000 0.510 303 S N -0.197 115.536 115.700 0.055 0.000 2.697 303 S HA 0.902 5.368 4.470 -0.006 0.000 0.289 303 S C 0.764 175.386 174.600 0.037 0.000 1.149 303 S CA -0.039 58.176 58.200 0.025 0.000 0.850 303 S CB 0.978 64.196 63.200 0.030 0.000 1.151 303 S HN 2.454 nan 8.310 nan 0.000 0.491 304 G N 1.417 110.208 108.800 -0.015 0.000 2.564 304 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.273 304 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.273 304 G C 0.178 175.014 174.900 -0.106 0.000 1.242 304 G CA 0.621 45.688 45.100 -0.054 0.000 0.951 304 G HN 0.799 nan 8.290 nan 0.000 0.564 305 D N -0.924 119.342 120.400 -0.223 0.000 2.144 305 D HA -0.074 4.563 4.640 -0.006 0.000 0.200 305 D C 1.938 178.132 176.300 -0.176 0.000 0.978 305 D CA 1.851 55.593 54.000 -0.431 0.000 0.833 305 D CB -0.157 39.949 40.800 -1.156 0.000 0.961 305 D HN 0.410 nan 8.370 nan 0.000 0.470 306 Y N 2.663 122.902 120.300 -0.102 0.000 2.040 306 Y HA -0.308 4.245 4.550 0.005 0.000 0.275 306 Y C 2.358 178.277 175.900 0.031 0.000 1.171 306 Y CA 1.864 60.044 58.100 0.133 0.000 1.123 306 Y CB -0.419 38.105 38.460 0.106 0.000 0.963 306 Y HN -0.180 nan 8.280 nan 0.000 0.493 307 K N 0.430 120.728 120.400 -0.169 0.000 2.020 307 K HA -0.312 4.005 4.320 -0.006 0.000 0.212 307 K C 2.399 178.868 176.600 -0.217 0.000 1.050 307 K CA 2.245 58.364 56.287 -0.281 0.000 0.929 307 K CB -0.405 31.986 32.500 -0.180 0.000 0.714 307 K HN 0.348 nan 8.250 nan 0.000 0.443 308 K N -0.027 120.291 120.400 -0.136 0.000 2.074 308 K HA -0.194 4.123 4.320 -0.006 0.000 0.209 308 K C 1.939 178.495 176.600 -0.073 0.000 1.048 308 K CA 1.594 57.820 56.287 -0.103 0.000 0.926 308 K CB -0.252 32.198 32.500 -0.084 0.000 0.713 308 K HN 0.311 nan 8.250 nan 0.000 0.444 309 A N 0.604 123.413 122.820 -0.018 0.000 1.873 309 A HA -0.109 4.208 4.320 -0.006 0.000 0.215 309 A C 1.978 179.534 177.584 -0.046 0.000 1.186 309 A CA 1.062 53.121 52.037 0.036 0.000 0.616 309 A CB -0.585 18.532 19.000 0.196 0.000 0.823 309 A HN 0.275 nan 8.150 nan 0.000 0.442 310 L N -0.152 120.994 121.223 -0.129 0.000 2.043 310 L HA -0.180 4.157 4.340 -0.006 0.000 0.212 310 L C 2.483 179.230 176.870 -0.205 0.000 1.075 310 L CA 1.605 56.324 54.840 -0.203 0.000 0.752 310 L CB -0.969 40.870 42.059 -0.366 0.000 0.891 310 L HN 0.403 nan 8.230 nan 0.000 0.432 311 L N -2.237 118.832 121.223 -0.258 0.000 2.109 311 L HA -0.198 4.139 4.340 -0.006 0.000 0.207 311 L C 2.343 179.177 176.870 -0.060 0.000 1.086 311 L CA 0.255 54.902 54.840 -0.321 0.000 0.760 311 L CB -0.509 41.215 42.059 -0.558 0.000 0.910 311 L HN 0.205 nan 8.230 nan 0.000 0.437 312 L N -0.663 120.541 121.223 -0.032 0.000 2.046 312 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 312 L C 2.414 179.294 176.870 0.017 0.000 1.077 312 L CA 1.633 56.486 54.840 0.021 0.000 0.747 312 L CB -0.975 41.090 42.059 0.009 0.000 0.896 312 L HN 0.137 nan 8.230 nan 0.000 0.432 313 L N -1.065 120.148 121.223 -0.015 0.000 1.994 313 L HA -0.193 4.143 4.340 -0.006 0.000 0.208 313 L C 2.839 179.711 176.870 0.004 0.000 1.071 313 L CA 2.063 56.894 54.840 -0.015 0.000 0.745 313 L CB -1.488 40.547 42.059 -0.041 0.000 0.892 313 L HN 0.403 nan 8.230 nan 0.000 0.431 314 S N -1.126 114.566 115.700 -0.012 0.000 2.345 314 S HA 0.071 4.538 4.470 -0.006 0.000 0.220 314 S C 1.292 175.942 174.600 0.082 0.000 1.031 314 S CA 1.202 59.406 58.200 0.008 0.000 0.996 314 S CB -0.620 62.548 63.200 -0.053 0.000 0.882 314 S HN 0.753 nan 8.310 nan 0.000 0.445 315 G N -0.230 108.657 108.800 0.145 0.000 2.645 315 G HA2 0.215 4.172 3.960 -0.006 0.000 0.246 315 G HA3 0.215 4.172 3.960 -0.006 0.000 0.246 315 G C 0.834 175.860 174.900 0.210 0.000 1.322 315 G CA 0.089 45.308 45.100 0.198 0.000 0.898 315 G HN 1.867 nan 8.290 nan 0.000 0.573 316 G N -1.152 107.694 108.800 0.077 0.000 2.182 316 G HA2 -0.064 3.892 3.960 -0.006 0.000 0.248 316 G HA3 -0.064 3.892 3.960 -0.006 0.000 0.248 316 G C 0.853 175.676 174.900 -0.128 0.000 1.042 316 G CA 1.571 46.674 45.100 0.005 0.000 0.775 316 G HN 1.744 nan 8.290 nan 0.000 0.501 317 E N -0.216 119.723 120.200 -0.435 0.000 2.085 317 E HA -0.146 4.200 4.350 -0.006 0.000 0.194 317 E C 1.177 177.589 176.600 -0.313 0.000 0.994 317 E CA 1.389 57.319 56.400 -0.782 0.000 0.801 317 E CB -0.020 29.023 29.700 -1.094 0.000 0.743 317 E HN 0.440 nan 8.360 nan 0.000 0.453 318 D N 1.437 121.722 120.400 -0.193 0.000 2.370 318 D HA 0.037 4.673 4.640 -0.006 0.000 0.230 318 D C -0.363 175.907 176.300 -0.050 0.000 1.143 318 D CA 0.031 53.972 54.000 -0.098 0.000 0.834 318 D CB -0.077 40.679 40.800 -0.073 0.000 0.944 318 D HN 0.181 nan 8.370 nan 0.000 0.504 319 D N 0.000 120.372 120.400 -0.046 0.000 6.856 319 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 319 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 319 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683