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 3g9k_1_L DATA FIRST_RESID 46 DATA SEQUENCE KGTYGVSASH PLAVEEGXKV LKNGGSAVDA AIVVSYVLGV VELHASGIGG DATA SEQUENCE GGGXLIISKD KETFIDYRET TPYXXXXXXP HIGVPGFVAG XEYIHDNYGS DATA SEQUENCE LPXGELLQPA INYAEKGFKV DDSLTXRLDL AKPRIYSDKL SIFYPNGEPI DATA SEQUENCE ETGETLIQTD LARTLKKIQK EGAKGFYEGG VARAISKTAK ISLEDIKGYK DATA SEQUENCE VEVRKPVKGN YXGYDVYTAP PPFSGVTLLQ XLKLAEKKEV YKDVDHTATY DATA SEQUENCE XSKXEEISRI AYQDRKKNLG XXXXXXXDPN KXVSDKYIST XK 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 46 K HA 0.000 nan 4.320 nan 0.000 0.191 46 K C 0.000 176.637 176.600 0.062 0.000 0.988 46 K CA 0.000 56.356 56.287 0.115 0.000 0.838 46 K CB 0.000 32.580 32.500 0.133 0.000 1.064 47 G N 1.214 110.046 108.800 0.054 0.000 2.777 47 G HA2 -0.058 3.903 3.960 0.001 0.000 0.686 47 G HA3 -0.058 3.903 3.960 0.001 0.000 0.686 47 G C -1.014 173.932 174.900 0.077 0.000 1.177 47 G CA -0.275 44.878 45.100 0.088 0.000 0.775 47 G HN 0.831 nan 8.290 nan 0.000 0.613 48 T N 1.006 115.603 114.554 0.072 0.000 2.863 48 T HA 0.884 5.234 4.350 0.001 0.000 0.285 48 T C -0.540 174.215 174.700 0.090 0.000 1.009 48 T CA 0.172 62.252 62.100 -0.033 0.000 0.989 48 T CB 1.074 69.916 68.868 -0.042 0.000 1.004 48 T HN 1.744 nan 8.240 nan 0.000 0.455 49 Y N 0.132 120.440 120.300 0.014 0.000 2.656 49 Y HA 0.774 5.323 4.550 -0.003 0.000 0.334 49 Y C -0.515 175.396 175.900 0.017 0.000 1.179 49 Y CA -1.237 56.871 58.100 0.015 0.000 1.050 49 Y CB 0.903 39.371 38.460 0.014 0.000 1.308 49 Y HN 0.900 nan 8.280 nan 0.000 0.456 50 G N 0.195 109.134 108.800 0.232 0.000 2.703 50 G HA2 0.577 4.537 3.960 0.001 0.000 0.294 50 G HA3 0.577 4.537 3.960 0.001 0.000 0.294 50 G C -2.506 172.472 174.900 0.130 0.000 1.451 50 G CA -0.929 44.249 45.100 0.129 0.000 0.869 50 G HN 0.843 nan 8.290 nan 0.000 0.516 51 V N 0.161 120.137 119.914 0.103 0.000 2.760 51 V HA 0.806 4.926 4.120 0.001 0.000 0.309 51 V C -0.266 175.866 176.094 0.062 0.000 1.077 51 V CA -0.874 61.475 62.300 0.082 0.000 0.910 51 V CB 1.932 33.808 31.823 0.088 0.000 1.008 51 V HN 0.928 nan 8.190 nan 0.000 0.424 52 S N 2.620 118.352 115.700 0.053 0.000 2.707 52 S HA 0.903 5.373 4.470 0.001 0.000 0.303 52 S C -0.572 174.056 174.600 0.046 0.000 1.132 52 S CA 0.295 58.522 58.200 0.045 0.000 1.046 52 S CB 1.177 64.400 63.200 0.039 0.000 1.004 52 S HN 1.469 nan 8.310 nan 0.000 0.483 53 A N 2.623 125.471 122.820 0.047 0.000 2.609 53 A HA 0.696 5.016 4.320 0.001 0.000 0.291 53 A C 0.441 178.055 177.584 0.051 0.000 1.096 53 A CA -0.247 51.821 52.037 0.051 0.000 0.684 53 A CB 0.894 19.929 19.000 0.058 0.000 1.282 53 A HN 1.264 nan 8.150 nan 0.000 0.412 54 S N 0.083 115.817 115.700 0.057 0.000 2.631 54 S HA 0.167 4.637 4.470 0.001 0.000 0.217 54 S C 0.327 174.979 174.600 0.088 0.000 0.958 54 S CA 0.467 58.702 58.200 0.058 0.000 0.920 54 S CB -0.344 62.891 63.200 0.058 0.000 0.776 54 S HN 0.790 nan 8.310 nan 0.000 0.517 55 H N 1.334 120.398 119.070 -0.011 0.000 2.782 55 H HA 0.308 4.864 4.556 0.000 0.000 0.347 55 H C -2.530 172.783 175.328 -0.024 0.000 1.038 55 H CA -1.577 54.456 56.048 -0.026 0.000 1.255 55 H CB 2.530 32.246 29.762 -0.076 0.000 1.623 55 H HN -0.081 nan 8.280 nan 0.000 0.525 56 P HA -0.108 nan 4.420 nan 0.000 0.219 56 P C 1.478 178.854 177.300 0.126 0.000 1.146 56 P CA 0.700 63.804 63.100 0.006 0.000 0.808 56 P CB 0.669 32.325 31.700 -0.074 0.000 0.779 57 L N -0.900 120.503 121.223 0.301 0.000 2.156 57 L HA -0.034 4.306 4.340 0.001 0.000 0.208 57 L C 2.736 179.648 176.870 0.071 0.000 1.095 57 L CA 1.165 56.072 54.840 0.112 0.000 0.770 57 L CB -1.007 40.929 42.059 -0.206 0.000 0.914 57 L HN -0.057 nan 8.230 nan 0.000 0.439 58 A N 0.013 122.875 122.820 0.070 0.000 1.898 58 A HA -0.128 4.193 4.320 0.001 0.000 0.216 58 A C 2.328 179.960 177.584 0.080 0.000 1.181 58 A CA 1.556 53.626 52.037 0.054 0.000 0.620 58 A CB -0.734 18.289 19.000 0.039 0.000 0.819 58 A HN 0.160 nan 8.150 nan 0.000 0.442 59 V N 0.190 120.156 119.914 0.087 0.000 2.255 59 V HA -0.320 3.800 4.120 0.001 0.000 0.247 59 V C 2.551 178.699 176.094 0.090 0.000 1.051 59 V CA 2.455 64.803 62.300 0.081 0.000 1.018 59 V CB -0.862 31.002 31.823 0.068 0.000 0.641 59 V HN 0.781 nan 8.190 nan 0.000 0.445 60 E N -0.079 120.180 120.200 0.099 0.000 2.038 60 E HA -0.265 4.085 4.350 0.001 0.000 0.195 60 E C 2.249 178.914 176.600 0.109 0.000 1.000 60 E CA 1.588 58.053 56.400 0.107 0.000 0.803 60 E CB -0.061 29.713 29.700 0.124 0.000 0.750 60 E HN 0.593 nan 8.360 nan 0.000 0.448 61 E N 0.395 120.670 120.200 0.125 0.000 2.106 61 E HA -0.060 4.290 4.350 0.001 0.000 0.192 61 E C 1.150 177.795 176.600 0.075 0.000 0.984 61 E CA 0.819 57.287 56.400 0.113 0.000 0.806 61 E CB -0.606 29.188 29.700 0.156 0.000 0.750 61 E HN 0.285 nan 8.360 nan 0.000 0.458 65 V N 2.535 122.425 119.914 -0.041 0.000 2.332 65 V HA -0.250 3.870 4.120 0.001 0.000 0.248 65 V C 2.222 178.227 176.094 -0.149 0.000 1.055 65 V CA 2.052 64.312 62.300 -0.067 0.000 1.038 65 V CB -0.376 31.424 31.823 -0.038 0.000 0.651 65 V HN 0.273 nan 8.190 nan 0.000 0.450 66 L N -0.487 120.592 121.223 -0.239 0.000 2.072 66 L HA -0.136 4.204 4.340 0.001 0.000 0.205 66 L C 2.557 178.986 176.870 -0.734 0.000 1.079 66 L CA 1.642 56.173 54.840 -0.515 0.000 0.752 66 L CB -0.577 41.084 42.059 -0.665 0.000 0.906 66 L HN 0.267 nan 8.230 nan 0.000 0.436 67 K N 0.858 120.938 120.400 -0.534 0.000 2.113 67 K HA -0.203 4.117 4.320 0.001 0.000 0.208 67 K C 1.248 177.771 176.600 -0.127 0.000 1.047 67 K CA 1.923 58.077 56.287 -0.222 0.000 0.928 67 K CB -0.102 32.410 32.500 0.021 0.000 0.716 67 K HN 0.387 nan 8.250 nan 0.000 0.446 68 N N -1.045 117.583 118.700 -0.120 0.000 2.370 68 N HA 0.075 4.815 4.740 0.001 0.000 0.198 68 N C 0.273 175.736 175.510 -0.079 0.000 1.156 68 N CA 0.333 53.341 53.050 -0.070 0.000 0.839 68 N CB 0.876 39.333 38.487 -0.049 0.000 0.989 68 N HN 0.441 nan 8.380 nan 0.000 0.468 69 G N -0.423 108.302 108.800 -0.125 0.000 2.176 69 G HA2 -0.211 3.749 3.960 0.001 0.000 0.232 69 G HA3 -0.211 3.749 3.960 0.001 0.000 0.232 69 G C 0.451 175.294 174.900 -0.094 0.000 0.986 69 G CA -0.327 44.716 45.100 -0.096 0.000 0.643 69 G HN 0.491 nan 8.290 nan 0.000 0.522 70 G N 0.309 109.042 108.800 -0.113 0.000 2.634 70 G HA2 0.607 4.567 3.960 0.001 0.000 0.255 70 G HA3 0.607 4.567 3.960 0.001 0.000 0.255 70 G C 0.696 175.546 174.900 -0.083 0.000 1.205 70 G CA 1.004 46.055 45.100 -0.082 0.000 0.884 70 G HN 1.600 nan 8.290 nan 0.000 0.549 71 S N -0.645 115.026 115.700 -0.049 0.000 2.707 71 S HA 0.553 5.023 4.470 0.001 0.000 0.276 71 S C 1.636 176.220 174.600 -0.027 0.000 1.179 71 S CA 0.170 58.350 58.200 -0.034 0.000 0.992 71 S CB 1.514 64.701 63.200 -0.022 0.000 1.030 71 S HN 1.245 nan 8.310 nan 0.000 0.554 72 A N 0.727 123.539 122.820 -0.014 0.000 1.933 72 A HA 0.018 4.338 4.320 0.001 0.000 0.218 72 A C 2.114 179.693 177.584 -0.009 0.000 1.175 72 A CA 1.674 53.707 52.037 -0.006 0.000 0.628 72 A CB -1.363 17.636 19.000 -0.002 0.000 0.814 72 A HN 0.756 nan 8.150 nan 0.000 0.444 73 V N 0.566 120.474 119.914 -0.010 0.000 2.270 73 V HA -0.242 3.879 4.120 0.001 0.000 0.245 73 V C 2.231 178.330 176.094 0.008 0.000 1.043 73 V CA 2.295 64.591 62.300 -0.006 0.000 1.014 73 V CB -0.883 30.946 31.823 0.010 0.000 0.645 73 V HN 0.487 nan 8.190 nan 0.000 0.447 74 D N 0.630 121.036 120.400 0.010 0.000 2.116 74 D HA -0.182 4.459 4.640 0.001 0.000 0.193 74 D C 2.212 178.527 176.300 0.024 0.000 0.998 74 D CA 1.842 55.858 54.000 0.026 0.000 0.836 74 D CB -0.490 40.318 40.800 0.013 0.000 0.951 74 D HN 0.435 nan 8.370 nan 0.000 0.449 75 A N 0.847 123.671 122.820 0.007 0.000 1.940 75 A HA -0.078 4.242 4.320 0.001 0.000 0.219 75 A C 2.302 179.903 177.584 0.029 0.000 1.176 75 A CA 2.342 54.387 52.037 0.013 0.000 0.631 75 A CB -0.722 18.278 19.000 -0.001 0.000 0.814 75 A HN 0.251 nan 8.150 nan 0.000 0.446 76 A N -0.283 122.547 122.820 0.018 0.000 1.969 76 A HA -0.033 4.287 4.320 0.001 0.000 0.218 76 A C 2.092 179.687 177.584 0.018 0.000 1.169 76 A CA 1.438 53.483 52.037 0.013 0.000 0.635 76 A CB -0.528 18.463 19.000 -0.014 0.000 0.810 76 A HN 0.507 nan 8.150 nan 0.000 0.445 77 I N -0.735 119.853 120.570 0.030 0.000 2.202 77 I HA -0.183 3.988 4.170 0.001 0.000 0.242 77 I C 2.349 178.568 176.117 0.169 0.000 1.091 77 I CA 0.908 62.249 61.300 0.070 0.000 1.368 77 I CB -0.294 37.760 38.000 0.090 0.000 1.058 77 I HN 0.143 nan 8.210 nan 0.000 0.410 78 V N 0.471 120.456 119.914 0.119 0.000 2.255 78 V HA -0.263 3.857 4.120 0.001 0.000 0.247 78 V C 2.464 178.645 176.094 0.146 0.000 1.051 78 V CA 1.740 64.114 62.300 0.124 0.000 1.018 78 V CB -0.472 31.393 31.823 0.070 0.000 0.641 78 V HN 0.226 nan 8.190 nan 0.000 0.445 79 V N -0.126 119.851 119.914 0.105 0.000 2.287 79 V HA -0.275 3.845 4.120 0.001 0.000 0.248 79 V C 2.577 178.736 176.094 0.109 0.000 1.053 79 V CA 2.457 64.811 62.300 0.090 0.000 1.027 79 V CB -0.742 31.120 31.823 0.065 0.000 0.646 79 V HN 0.561 nan 8.190 nan 0.000 0.447 80 S N -1.533 114.241 115.700 0.123 0.000 2.356 80 S HA -0.205 4.266 4.470 0.001 0.000 0.223 80 S C 1.855 176.632 174.600 0.294 0.000 1.032 80 S CA 1.730 60.035 58.200 0.174 0.000 1.005 80 S CB -0.462 62.754 63.200 0.026 0.000 0.867 80 S HN 0.628 nan 8.310 nan 0.000 0.449 81 Y N 1.217 121.681 120.300 0.273 0.000 2.224 81 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 81 Y C 2.495 178.421 175.900 0.043 0.000 1.146 81 Y CA 0.834 59.053 58.100 0.199 0.000 1.182 81 Y CB -0.416 38.136 38.460 0.154 0.000 0.983 81 Y HN 0.042 nan 8.280 nan 0.000 0.524 82 V N 0.102 120.124 119.914 0.180 0.000 2.343 82 V HA -0.325 3.795 4.120 0.001 0.000 0.247 82 V C 2.220 178.237 176.094 -0.129 0.000 1.051 82 V CA 1.749 64.078 62.300 0.048 0.000 1.036 82 V CB -0.699 31.165 31.823 0.068 0.000 0.654 82 V HN 0.402 nan 8.190 nan 0.000 0.451 83 L N 0.310 121.475 121.223 -0.095 0.000 2.083 83 L HA -0.111 4.229 4.340 0.001 0.000 0.209 83 L C 2.600 179.346 176.870 -0.206 0.000 1.083 83 L CA 1.727 56.471 54.840 -0.161 0.000 0.752 83 L CB -1.061 40.959 42.059 -0.065 0.000 0.899 83 L HN 0.482 nan 8.230 nan 0.000 0.433 84 G N -0.940 107.750 108.800 -0.182 0.000 2.448 84 G HA2 -0.147 3.814 3.960 0.001 0.000 0.219 84 G HA3 -0.147 3.814 3.960 0.001 0.000 0.219 84 G C 1.500 176.291 174.900 -0.182 0.000 1.127 84 G CA 0.872 45.813 45.100 -0.264 0.000 0.766 84 G HN 0.226 nan 8.290 nan 0.000 0.552 85 V N 0.381 120.198 119.914 -0.162 0.000 2.492 85 V HA -0.053 4.067 4.120 0.001 0.000 0.241 85 V C 2.869 178.747 176.094 -0.361 0.000 1.041 85 V CA 1.540 63.752 62.300 -0.147 0.000 1.057 85 V CB 0.420 32.203 31.823 -0.067 0.000 0.711 85 V HN 0.350 nan 8.190 nan 0.000 0.468 86 V N -2.073 117.431 119.914 -0.684 0.000 3.354 86 V HA 0.226 4.346 4.120 0.001 0.000 0.258 86 V C 1.309 177.008 176.094 -0.658 0.000 1.159 86 V CA 1.060 62.578 62.300 -1.303 0.000 1.125 86 V CB 0.085 30.855 31.823 -1.755 0.000 0.774 86 V HN 0.551 nan 8.190 nan 0.000 0.464 87 E N 0.824 120.774 120.200 -0.416 0.000 3.388 87 E HA 0.270 4.620 4.350 0.001 0.000 0.214 87 E C 1.265 177.622 176.600 -0.405 0.000 1.040 87 E CA -0.093 56.127 56.400 -0.299 0.000 1.327 87 E CB 0.599 30.145 29.700 -0.258 0.000 1.243 87 E HN 0.753 nan 8.360 nan 0.000 0.444 88 L N -0.522 120.593 121.223 -0.181 0.000 2.265 88 L HA -0.133 4.208 4.340 0.001 0.000 0.215 88 L C 2.195 178.988 176.870 -0.128 0.000 1.117 88 L CA 1.490 56.256 54.840 -0.125 0.000 0.782 88 L CB -0.787 41.282 42.059 0.016 0.000 0.914 88 L HN 0.268 nan 8.230 nan 0.000 0.441 89 H N -0.110 118.923 119.070 -0.063 0.000 2.457 89 H HA 0.155 4.711 4.556 0.001 0.000 0.294 89 H C 1.824 177.126 175.328 -0.044 0.000 1.064 89 H CA 1.180 57.190 56.048 -0.064 0.000 1.330 89 H CB -0.182 29.554 29.762 -0.042 0.000 1.395 89 H HN 0.529 nan 8.280 nan 0.000 0.541 90 A N 0.702 123.283 122.820 -0.398 0.000 2.167 90 A HA 0.288 4.609 4.320 0.001 0.000 0.208 90 A C 1.009 178.510 177.584 -0.138 0.000 1.198 90 A CA 0.503 52.404 52.037 -0.227 0.000 0.863 90 A CB 0.317 19.134 19.000 -0.306 0.000 0.904 90 A HN 0.566 nan 8.150 nan 0.000 0.484 91 S N -3.230 112.367 115.700 -0.172 0.000 2.636 91 S HA 0.731 5.201 4.470 0.001 0.000 0.268 91 S C -0.289 174.165 174.600 -0.244 0.000 1.159 91 S CA 0.146 58.264 58.200 -0.137 0.000 0.815 91 S CB 0.929 64.089 63.200 -0.066 0.000 1.130 91 S HN 1.929 nan 8.310 nan 0.000 0.471 92 G N 0.095 108.664 108.800 -0.386 0.000 2.345 92 G HA2 0.301 4.262 3.960 0.001 0.000 0.285 92 G HA3 0.301 4.262 3.960 0.001 0.000 0.285 92 G C 0.365 174.684 174.900 -0.968 0.000 1.297 92 G CA -0.268 44.409 45.100 -0.706 0.000 0.875 92 G HN 1.724 nan 8.290 nan 0.000 0.506 93 I N -1.116 118.969 120.570 -0.808 0.000 2.756 93 I HA 0.225 4.395 4.170 0.001 0.000 0.262 93 I C 1.863 177.831 176.117 -0.248 0.000 1.225 93 I CA 1.689 62.613 61.300 -0.626 0.000 1.472 93 I CB -0.239 37.563 38.000 -0.330 0.000 1.094 93 I HN 0.544 nan 8.210 nan 0.000 0.454 94 G N 0.916 109.646 108.800 -0.117 0.000 2.920 94 G HA2 0.373 4.333 3.960 0.001 0.000 0.208 94 G HA3 0.373 4.333 3.960 0.001 0.000 0.208 94 G C 0.711 175.623 174.900 0.019 0.000 1.159 94 G CA 0.403 45.524 45.100 0.035 0.000 0.784 94 G HN 0.578 nan 8.290 nan 0.000 0.535 95 G N -1.003 107.778 108.800 -0.032 0.000 3.099 95 G HA2 0.654 4.614 3.960 0.001 0.000 0.151 95 G HA3 0.654 4.614 3.960 0.001 0.000 0.151 95 G C -0.040 174.935 174.900 0.125 0.000 1.265 95 G CA -0.030 45.090 45.100 0.035 0.000 0.981 95 G HN 0.622 nan 8.290 nan 0.000 0.601 96 G N -2.930 105.973 108.800 0.171 0.000 2.706 96 G HA2 0.749 4.710 3.960 0.001 0.000 0.307 96 G HA3 0.749 4.710 3.960 0.001 0.000 0.307 96 G C -0.564 174.443 174.900 0.179 0.000 1.307 96 G CA 0.275 45.512 45.100 0.229 0.000 0.790 96 G HN 1.823 nan 8.290 nan 0.000 0.503 97 G N -2.518 106.195 108.800 -0.146 0.000 2.320 97 G HA2 0.735 4.696 3.960 0.001 0.000 0.296 97 G HA3 0.735 4.696 3.960 0.001 0.000 0.296 97 G C -0.543 173.755 174.900 -1.003 0.000 1.306 97 G CA 0.464 45.337 45.100 -0.378 0.000 0.836 97 G HN 1.840 nan 8.290 nan 0.000 0.517 101 I N 6.286 126.761 120.570 -0.157 0.000 2.439 101 I HA 0.512 4.683 4.170 0.001 0.000 0.283 101 I C -0.864 175.150 176.117 -0.171 0.000 1.023 101 I CA -0.534 60.658 61.300 -0.180 0.000 1.100 101 I CB 1.688 39.515 38.000 -0.287 0.000 1.238 101 I HN 0.306 nan 8.210 nan 0.000 0.445 102 I N 5.537 126.019 120.570 -0.147 0.000 2.420 102 I HA 0.316 4.487 4.170 0.001 0.000 0.282 102 I C 0.445 176.483 176.117 -0.131 0.000 1.019 102 I CA -0.174 61.008 61.300 -0.196 0.000 1.130 102 I CB 1.303 39.146 38.000 -0.262 0.000 1.262 102 I HN 0.566 nan 8.210 nan 0.000 0.454 103 S N 4.983 120.613 115.700 -0.116 0.000 2.758 103 S HA 0.483 4.953 4.470 0.001 0.000 0.292 103 S C 1.011 175.573 174.600 -0.063 0.000 1.131 103 S CA -0.702 57.458 58.200 -0.065 0.000 0.997 103 S CB 2.108 65.285 63.200 -0.039 0.000 1.111 103 S HN 0.508 nan 8.310 nan 0.000 0.552 104 K N 0.206 120.587 120.400 -0.031 0.000 2.160 104 K HA -0.115 4.205 4.320 0.001 0.000 0.206 104 K C 0.640 177.227 176.600 -0.022 0.000 1.047 104 K CA 2.058 58.333 56.287 -0.019 0.000 0.930 104 K CB -0.104 32.393 32.500 -0.005 0.000 0.720 104 K HN 0.576 nan 8.250 nan 0.000 0.450 105 D N -1.262 119.124 120.400 -0.023 0.000 2.479 105 D HA 0.056 4.697 4.640 0.001 0.000 0.216 105 D C -0.017 176.272 176.300 -0.019 0.000 1.110 105 D CA 0.224 54.216 54.000 -0.014 0.000 0.841 105 D CB 0.873 41.671 40.800 -0.002 0.000 1.040 105 D HN 0.005 nan 8.370 nan 0.000 0.505 106 K N 0.962 121.339 120.400 -0.039 0.000 2.502 106 K HA 0.353 4.674 4.320 0.001 0.000 0.257 106 K C -1.554 174.982 176.600 -0.106 0.000 0.938 106 K CA -0.460 55.805 56.287 -0.038 0.000 0.819 106 K CB 2.231 34.738 32.500 0.012 0.000 1.333 106 K HN -0.303 nan 8.250 nan 0.000 0.434 107 E N 0.934 121.070 120.200 -0.106 0.000 2.224 107 E HA 0.400 4.750 4.350 0.001 0.000 0.265 107 E C -1.566 174.989 176.600 -0.075 0.000 0.878 107 E CA -0.605 55.699 56.400 -0.160 0.000 0.759 107 E CB 2.342 31.909 29.700 -0.223 0.000 1.164 107 E HN 0.415 nan 8.360 nan 0.000 0.414 108 T N 1.761 116.251 114.554 -0.107 0.000 2.933 108 T HA 0.520 4.870 4.350 0.001 0.000 0.305 108 T C -1.537 173.127 174.700 -0.061 0.000 1.092 108 T CA -0.675 61.367 62.100 -0.097 0.000 1.008 108 T CB 0.776 69.467 68.868 -0.295 0.000 1.102 108 T HN 0.350 nan 8.240 nan 0.000 0.469 109 F N 3.873 123.736 119.950 -0.144 0.000 2.477 109 F HA 0.631 5.159 4.527 0.001 0.000 0.335 109 F C -1.287 174.426 175.800 -0.145 0.000 1.130 109 F CA -1.369 56.528 58.000 -0.172 0.000 0.948 109 F CB 0.743 39.631 39.000 -0.186 0.000 1.154 109 F HN 0.317 nan 8.300 nan 0.000 0.439 110 I N 5.149 125.262 120.570 -0.762 0.000 2.312 110 I HA 0.204 4.375 4.170 0.001 0.000 0.290 110 I C -0.362 175.411 176.117 -0.573 0.000 1.008 110 I CA -0.621 60.418 61.300 -0.434 0.000 1.226 110 I CB 0.994 38.891 38.000 -0.171 0.000 1.371 110 I HN 0.480 nan 8.210 nan 0.000 0.468 111 D N 7.410 127.693 120.400 -0.194 0.000 2.396 111 D HA 0.153 4.794 4.640 0.001 0.000 0.225 111 D C -0.335 176.033 176.300 0.113 0.000 1.121 111 D CA -0.293 53.719 54.000 0.020 0.000 0.853 111 D CB 0.376 41.344 40.800 0.280 0.000 1.043 111 D HN 0.458 nan 8.370 nan 0.000 0.500 112 Y N 1.882 122.245 120.300 0.104 0.000 2.722 112 Y HA 0.418 4.969 4.550 0.001 0.000 0.314 112 Y C 0.515 176.565 175.900 0.250 0.000 1.008 112 Y CA -1.245 56.967 58.100 0.187 0.000 1.294 112 Y CB -0.265 38.226 38.460 0.052 0.000 1.231 112 Y HN 0.069 nan 8.280 nan 0.000 0.558 113 R N 1.587 122.200 120.500 0.189 0.000 2.594 113 R HA 0.141 4.481 4.340 0.001 0.000 0.272 113 R C -0.283 176.180 176.300 0.272 0.000 1.074 113 R CA -0.303 55.886 56.100 0.148 0.000 1.105 113 R CB 0.666 31.004 30.300 0.063 0.000 1.008 113 R HN 0.431 nan 8.270 nan 0.000 0.472 114 E N 0.804 121.120 120.200 0.193 0.000 2.418 114 E HA 0.039 4.390 4.350 0.001 0.000 0.261 114 E C -0.399 176.357 176.600 0.259 0.000 1.070 114 E CA 0.427 56.971 56.400 0.239 0.000 0.931 114 E CB 0.683 30.467 29.700 0.141 0.000 0.954 114 E HN 0.642 nan 8.360 nan 0.000 0.439 115 T N -1.322 113.427 114.554 0.326 0.000 2.885 115 T HA 0.443 4.793 4.350 0.001 0.000 0.285 115 T C -0.027 174.775 174.700 0.170 0.000 1.019 115 T CA -1.150 61.079 62.100 0.216 0.000 1.010 115 T CB 1.359 70.344 68.868 0.195 0.000 1.022 115 T HN 0.231 nan 8.240 nan 0.000 0.466 116 T N 4.957 119.579 114.554 0.114 0.000 2.901 116 T HA 0.394 4.744 4.350 0.001 0.000 0.301 116 T C -1.745 173.023 174.700 0.112 0.000 1.012 116 T CA -0.552 61.609 62.100 0.101 0.000 1.135 116 T CB 0.283 69.191 68.868 0.066 0.000 0.936 116 T HN 0.620 nan 8.240 nan 0.000 0.539 117 P HA 0.201 nan 4.420 nan 0.000 0.279 117 P C -0.143 177.238 177.300 0.134 0.000 1.282 117 P CA -0.745 62.438 63.100 0.137 0.000 0.788 117 P CB 0.566 32.342 31.700 0.126 0.000 1.139 126 H N 0.883 119.961 119.070 0.013 0.000 2.782 126 H HA 0.449 5.005 4.556 0.000 0.000 0.285 126 H C -0.108 175.233 175.328 0.021 0.000 1.093 126 H CA 0.134 56.192 56.048 0.016 0.000 1.410 126 H CB 0.927 30.695 29.762 0.010 0.000 1.439 126 H HN 0.190 nan 8.280 nan 0.000 0.469 127 I N 2.312 122.939 120.570 0.095 0.000 2.465 127 I HA 0.283 4.453 4.170 0.001 0.000 0.291 127 I C 0.865 177.039 176.117 0.094 0.000 1.014 127 I CA -0.785 60.564 61.300 0.081 0.000 1.093 127 I CB 2.211 40.242 38.000 0.052 0.000 1.267 127 I HN 0.501 nan 8.210 nan 0.000 0.431 128 G N 4.418 113.278 108.800 0.101 0.000 2.451 128 G HA2 0.509 4.469 3.960 0.001 0.000 0.303 128 G HA3 0.509 4.469 3.960 0.001 0.000 0.303 128 G C -0.444 174.540 174.900 0.141 0.000 1.166 128 G CA -0.491 44.682 45.100 0.122 0.000 0.884 128 G HN 0.337 nan 8.290 nan 0.000 0.514 129 V N 2.823 122.852 119.914 0.191 0.000 2.450 129 V HA 0.106 4.227 4.120 0.001 0.000 0.281 129 V C -1.718 174.477 176.094 0.168 0.000 1.019 129 V CA -0.831 61.606 62.300 0.228 0.000 1.062 129 V CB 0.910 32.941 31.823 0.347 0.000 0.979 129 V HN 0.516 nan 8.190 nan 0.000 0.477 130 P HA 0.137 nan 4.420 nan 0.000 0.268 130 P C 0.819 178.002 177.300 -0.195 0.000 1.204 130 P CA 0.276 63.413 63.100 0.062 0.000 0.768 130 P CB 0.836 32.648 31.700 0.187 0.000 0.842 131 G N 1.532 110.187 108.800 -0.242 0.000 2.833 131 G HA2 -0.113 3.847 3.960 0.001 0.000 0.210 131 G HA3 -0.113 3.847 3.960 0.001 0.000 0.210 131 G C 1.099 175.995 174.900 -0.007 0.000 1.139 131 G CA -0.023 44.811 45.100 -0.444 0.000 0.771 131 G HN 0.396 nan 8.290 nan 0.000 0.535 132 F N 1.851 121.748 119.950 -0.088 0.000 2.043 132 F HA -0.226 4.302 4.527 0.002 0.000 0.297 132 F C 2.628 178.242 175.800 -0.311 0.000 1.118 132 F CA 2.056 59.961 58.000 -0.158 0.000 1.202 132 F CB -0.316 38.537 39.000 -0.244 0.000 0.965 132 F HN 0.003 nan 8.300 nan 0.000 0.482 133 V N 0.457 120.326 119.914 -0.074 0.000 2.287 133 V HA -0.344 3.776 4.120 0.001 0.000 0.248 133 V C 2.703 178.826 176.094 0.048 0.000 1.053 133 V CA 1.934 64.200 62.300 -0.057 0.000 1.027 133 V CB -1.632 29.999 31.823 -0.320 0.000 0.646 133 V HN 0.539 nan 8.190 nan 0.000 0.447 134 A N 0.149 123.057 122.820 0.146 0.000 1.902 134 A HA 0.047 4.367 4.320 0.001 0.000 0.217 134 A C 1.730 179.341 177.584 0.047 0.000 1.181 134 A CA 1.414 53.502 52.037 0.085 0.000 0.623 134 A CB -1.185 17.839 19.000 0.040 0.000 0.818 134 A HN 0.588 nan 8.150 nan 0.000 0.443 138 Y N 2.113 122.419 120.300 0.011 0.000 2.128 138 Y HA -0.094 4.457 4.550 0.002 0.000 0.284 138 Y C 1.936 177.868 175.900 0.053 0.000 1.154 138 Y CA 2.480 60.595 58.100 0.025 0.000 1.149 138 Y CB -0.081 38.395 38.460 0.028 0.000 0.976 138 Y HN 0.151 nan 8.280 nan 0.000 0.505 139 I N -0.645 120.093 120.570 0.280 0.000 2.163 139 I HA -0.386 3.784 4.170 0.001 0.000 0.243 139 I C 2.713 178.911 176.117 0.134 0.000 1.085 139 I CA 1.850 63.305 61.300 0.259 0.000 1.347 139 I CB -0.766 37.274 38.000 0.067 0.000 1.044 139 I HN 0.387 nan 8.210 nan 0.000 0.408 140 H N 1.338 120.410 119.070 0.004 0.000 2.290 140 H HA -0.222 4.336 4.556 0.002 0.000 0.298 140 H C 1.517 176.794 175.328 -0.086 0.000 1.087 140 H CA 2.280 58.312 56.048 -0.027 0.000 1.291 140 H CB -0.102 29.643 29.762 -0.029 0.000 1.369 140 H HN 0.296 nan 8.280 nan 0.000 0.492 141 D N -0.063 120.269 120.400 -0.113 0.000 2.264 141 D HA -0.076 4.564 4.640 0.001 0.000 0.208 141 D C 1.563 177.628 176.300 -0.392 0.000 0.966 141 D CA 0.645 54.518 54.000 -0.211 0.000 0.864 141 D CB -0.082 40.637 40.800 -0.135 0.000 0.933 141 D HN 0.474 nan 8.370 nan 0.000 0.499 142 N N -1.084 117.313 118.700 -0.505 0.000 2.348 142 N HA 0.016 4.756 4.740 0.001 0.000 0.183 142 N C 0.406 175.350 175.510 -0.944 0.000 1.094 142 N CA 0.281 52.861 53.050 -0.784 0.000 0.885 142 N CB 0.684 38.525 38.487 -1.077 0.000 1.065 142 N HN 0.271 nan 8.380 nan 0.000 0.472 143 Y N -0.315 119.876 120.300 -0.182 0.000 2.540 143 Y HA 0.391 4.940 4.550 -0.002 0.000 0.257 143 Y C 1.372 177.178 175.900 -0.156 0.000 1.090 143 Y CA -0.670 57.350 58.100 -0.133 0.000 1.242 143 Y CB 0.332 38.744 38.460 -0.080 0.000 1.325 143 Y HN -0.172 nan 8.280 nan 0.000 0.544 144 G N -0.465 108.246 108.800 -0.148 0.000 2.537 144 G HA2 0.438 4.398 3.960 0.001 0.000 0.297 144 G HA3 0.438 4.398 3.960 0.001 0.000 0.297 144 G C 0.456 175.213 174.900 -0.238 0.000 1.310 144 G CA 0.103 45.084 45.100 -0.199 0.000 1.027 144 G HN 0.113 nan 8.290 nan 0.000 0.505 145 S N -1.555 114.053 115.700 -0.154 0.000 3.472 145 S HA 0.256 4.726 4.470 0.001 0.000 0.247 145 S C 0.850 175.430 174.600 -0.032 0.000 1.084 145 S CA -0.372 57.771 58.200 -0.095 0.000 0.795 145 S CB -0.310 62.858 63.200 -0.052 0.000 0.892 145 S HN 0.317 nan 8.310 nan 0.000 0.513 146 L N 3.895 125.134 121.223 0.026 0.000 2.453 146 L HA 0.308 4.648 4.340 0.001 0.000 0.261 146 L C -2.006 174.984 176.870 0.199 0.000 1.179 146 L CA -1.864 53.016 54.840 0.067 0.000 0.813 146 L CB 0.040 42.123 42.059 0.039 0.000 1.110 146 L HN 0.173 nan 8.230 nan 0.000 0.466 150 E N 0.777 120.927 120.200 -0.084 0.000 2.085 150 E HA -0.029 4.321 4.350 0.001 0.000 0.194 150 E C 2.362 178.921 176.600 -0.069 0.000 0.994 150 E CA 1.108 57.469 56.400 -0.064 0.000 0.801 150 E CB -0.159 29.518 29.700 -0.039 0.000 0.743 150 E HN 0.446 nan 8.360 nan 0.000 0.453 151 L N 0.244 121.424 121.223 -0.072 0.000 2.201 151 L HA -0.157 4.183 4.340 0.001 0.000 0.212 151 L C 2.049 178.854 176.870 -0.108 0.000 1.105 151 L CA 0.371 55.177 54.840 -0.057 0.000 0.775 151 L CB -0.176 41.868 42.059 -0.024 0.000 0.913 151 L HN 0.130 nan 8.230 nan 0.000 0.440 152 L N -0.761 120.341 121.223 -0.201 0.000 2.418 152 L HA -0.066 4.274 4.340 0.001 0.000 0.218 152 L C 2.424 179.185 176.870 -0.181 0.000 1.125 152 L CA 0.985 55.635 54.840 -0.316 0.000 0.835 152 L CB -0.509 41.297 42.059 -0.421 0.000 0.953 152 L HN 0.165 nan 8.230 nan 0.000 0.454 153 Q N 0.282 120.007 119.800 -0.124 0.000 2.084 153 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 153 Q C -0.598 175.344 176.000 -0.096 0.000 0.978 153 Q CA 1.879 57.622 55.803 -0.099 0.000 0.844 153 Q CB -1.079 27.609 28.738 -0.084 0.000 0.898 153 Q HN 0.235 nan 8.270 nan 0.000 0.426 154 P HA -0.150 nan 4.420 nan 0.000 0.215 154 P C 0.674 177.934 177.300 -0.066 0.000 1.153 154 P CA 2.077 65.115 63.100 -0.104 0.000 0.853 154 P CB -0.291 31.399 31.700 -0.017 0.000 0.788 155 A N -0.567 122.278 122.820 0.042 0.000 1.883 155 A HA -0.206 4.114 4.320 0.001 0.000 0.217 155 A C 2.227 179.850 177.584 0.065 0.000 1.186 155 A CA 1.630 53.739 52.037 0.120 0.000 0.624 155 A CB -1.717 17.361 19.000 0.130 0.000 0.822 155 A HN 0.112 nan 8.150 nan 0.000 0.444 156 I N 0.038 120.601 120.570 -0.012 0.000 2.208 156 I HA -0.331 3.840 4.170 0.001 0.000 0.245 156 I C 2.262 178.366 176.117 -0.021 0.000 1.097 156 I CA 1.763 63.053 61.300 -0.017 0.000 1.363 156 I CB -0.576 37.393 38.000 -0.051 0.000 1.051 156 I HN 0.473 nan 8.210 nan 0.000 0.413 157 N N -0.287 118.358 118.700 -0.092 0.000 2.120 157 N HA -0.210 4.530 4.740 0.001 0.000 0.188 157 N C 1.843 177.298 175.510 -0.092 0.000 1.024 157 N CA 1.140 54.104 53.050 -0.144 0.000 0.852 157 N CB -0.157 38.162 38.487 -0.280 0.000 1.003 157 N HN 0.245 nan 8.380 nan 0.000 0.424 158 Y N 1.173 121.496 120.300 0.038 0.000 2.293 158 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 158 Y C 2.414 178.389 175.900 0.124 0.000 1.137 158 Y CA 0.680 58.829 58.100 0.082 0.000 1.202 158 Y CB -0.698 37.763 38.460 0.001 0.000 0.990 158 Y HN 0.079 nan 8.280 nan 0.000 0.537 159 A N -0.127 122.821 122.820 0.213 0.000 1.877 159 A HA -0.227 4.093 4.320 0.001 0.000 0.216 159 A C 2.155 179.807 177.584 0.115 0.000 1.186 159 A CA 2.068 54.200 52.037 0.159 0.000 0.620 159 A CB -0.600 18.463 19.000 0.105 0.000 0.822 159 A HN 0.425 nan 8.150 nan 0.000 0.443 160 E N -0.607 119.638 120.200 0.074 0.000 2.060 160 E HA -0.065 4.285 4.350 0.001 0.000 0.189 160 E C 1.869 178.494 176.600 0.042 0.000 0.974 160 E CA 1.051 57.475 56.400 0.041 0.000 0.808 160 E CB 0.079 29.787 29.700 0.014 0.000 0.768 160 E HN 0.321 nan 8.360 nan 0.000 0.453 161 K N -0.333 120.098 120.400 0.052 0.000 2.262 161 K HA 0.238 4.558 4.320 0.001 0.000 0.200 161 K C 0.768 177.423 176.600 0.093 0.000 1.049 161 K CA 0.851 57.169 56.287 0.051 0.000 0.979 161 K CB 0.621 33.137 32.500 0.026 0.000 0.773 161 K HN 0.251 nan 8.250 nan 0.000 0.474 162 G N 1.363 110.268 108.800 0.175 0.000 2.541 162 G HA2 -0.017 3.943 3.960 0.001 0.000 0.686 162 G HA3 -0.017 3.943 3.960 0.001 0.000 0.686 162 G C -0.939 174.188 174.900 0.379 0.000 1.286 162 G CA -0.574 44.647 45.100 0.203 0.000 0.894 162 G HN 0.198 nan 8.290 nan 0.000 0.575 163 F N -1.878 118.141 119.950 0.116 0.000 2.668 163 F HA 0.842 5.370 4.527 0.001 0.000 0.309 163 F C -0.395 175.440 175.800 0.059 0.000 1.117 163 F CA -1.536 56.522 58.000 0.097 0.000 0.951 163 F CB 1.494 40.480 39.000 -0.024 0.000 1.323 163 F HN 0.513 nan 8.300 nan 0.000 0.451 164 K N 2.831 123.251 120.400 0.032 0.000 2.349 164 K HA 0.432 4.752 4.320 0.001 0.000 0.288 164 K C -0.236 176.321 176.600 -0.072 0.000 1.058 164 K CA -0.617 55.629 56.287 -0.069 0.000 0.953 164 K CB 1.512 34.039 32.500 0.044 0.000 0.997 164 K HN 0.698 nan 8.250 nan 0.000 0.477 165 V N 1.583 121.362 119.914 -0.225 0.000 2.811 165 V HA 0.119 4.239 4.120 0.001 0.000 0.302 165 V C -0.095 176.029 176.094 0.049 0.000 1.063 165 V CA -0.392 61.863 62.300 -0.074 0.000 1.088 165 V CB 0.973 32.717 31.823 -0.132 0.000 0.982 165 V HN 0.807 nan 8.190 nan 0.000 0.485 166 D N 2.324 122.798 120.400 0.123 0.000 2.494 166 D HA 0.310 4.950 4.640 0.001 0.000 0.259 166 D C 0.519 176.837 176.300 0.030 0.000 1.109 166 D CA -0.626 53.414 54.000 0.068 0.000 1.040 166 D CB 0.769 41.609 40.800 0.067 0.000 1.175 166 D HN 0.519 nan 8.370 nan 0.000 0.584 167 D N -0.560 119.845 120.400 0.008 0.000 2.182 167 D HA -0.151 4.490 4.640 0.001 0.000 0.201 167 D C 1.857 178.145 176.300 -0.021 0.000 0.986 167 D CA 1.824 55.819 54.000 -0.009 0.000 0.847 167 D CB 0.005 40.799 40.800 -0.010 0.000 0.942 167 D HN 0.507 nan 8.370 nan 0.000 0.467 168 S N 0.662 116.353 115.700 -0.014 0.000 2.387 168 S HA -0.107 4.363 4.470 0.001 0.000 0.226 168 S C 2.036 176.548 174.600 -0.146 0.000 1.026 168 S CA 0.221 58.391 58.200 -0.050 0.000 0.972 168 S CB -0.410 62.789 63.200 -0.002 0.000 0.814 168 S HN 0.134 nan 8.310 nan 0.000 0.477 169 L N 2.757 123.931 121.223 -0.082 0.000 2.056 169 L HA 0.118 4.459 4.340 0.001 0.000 0.207 169 L C 1.125 177.924 176.870 -0.119 0.000 1.078 169 L CA 1.394 56.156 54.840 -0.130 0.000 0.749 169 L CB -1.615 40.507 42.059 0.105 0.000 0.901 169 L HN 0.251 nan 8.230 nan 0.000 0.433 173 L N 1.612 122.769 121.223 -0.109 0.000 2.046 173 L HA -0.148 4.192 4.340 0.001 0.000 0.208 173 L C 2.093 179.013 176.870 0.082 0.000 1.077 173 L CA 2.263 57.059 54.840 -0.073 0.000 0.747 173 L CB -0.451 41.431 42.059 -0.295 0.000 0.896 173 L HN 0.249 nan 8.230 nan 0.000 0.432 174 D N 0.225 120.642 120.400 0.028 0.000 2.106 174 D HA -0.229 4.411 4.640 0.001 0.000 0.191 174 D C 2.256 178.590 176.300 0.056 0.000 0.997 174 D CA 1.420 55.456 54.000 0.059 0.000 0.834 174 D CB -0.028 40.779 40.800 0.011 0.000 0.956 174 D HN 0.187 nan 8.370 nan 0.000 0.448 175 L N -0.163 121.076 121.223 0.026 0.000 2.201 175 L HA -0.038 4.302 4.340 0.001 0.000 0.212 175 L C 2.408 179.301 176.870 0.038 0.000 1.105 175 L CA 0.934 55.788 54.840 0.022 0.000 0.775 175 L CB -0.387 41.676 42.059 0.005 0.000 0.913 175 L HN 0.147 nan 8.230 nan 0.000 0.440 176 A N -0.428 122.429 122.820 0.061 0.000 2.132 176 A HA -0.114 4.206 4.320 0.001 0.000 0.213 176 A C 2.322 179.967 177.584 0.102 0.000 1.154 176 A CA 0.615 52.698 52.037 0.077 0.000 0.753 176 A CB -0.214 18.834 19.000 0.080 0.000 0.826 176 A HN 0.261 nan 8.150 nan 0.000 0.469 177 K N 0.383 120.855 120.400 0.121 0.000 2.074 177 K HA -0.166 4.155 4.320 0.001 0.000 0.209 177 K C -0.991 175.617 176.600 0.014 0.000 1.048 177 K CA 1.966 58.270 56.287 0.027 0.000 0.926 177 K CB -0.850 31.621 32.500 -0.050 0.000 0.713 177 K HN 0.310 nan 8.250 nan 0.000 0.444 178 P HA -0.161 nan 4.420 nan 0.000 0.216 178 P C 0.903 178.219 177.300 0.028 0.000 1.150 178 P CA 1.312 64.426 63.100 0.023 0.000 0.837 178 P CB 0.007 31.718 31.700 0.019 0.000 0.786 179 R N -0.145 120.375 120.500 0.034 0.000 2.127 179 R HA 0.044 4.384 4.340 0.001 0.000 0.217 179 R C 1.985 178.306 176.300 0.035 0.000 1.074 179 R CA 1.114 57.233 56.100 0.031 0.000 0.991 179 R CB -0.242 30.078 30.300 0.032 0.000 0.895 179 R HN 0.257 nan 8.270 nan 0.000 0.450 180 I N -3.976 116.626 120.570 0.054 0.000 4.456 180 I HA 0.229 4.399 4.170 0.001 0.000 0.329 180 I C -0.328 175.830 176.117 0.067 0.000 1.313 180 I CA -0.657 60.681 61.300 0.064 0.000 1.205 180 I CB 0.193 38.249 38.000 0.093 0.000 1.179 180 I HN -0.162 nan 8.210 nan 0.000 0.419 181 Y N 4.638 124.856 120.300 -0.135 0.000 2.496 181 Y HA 0.469 5.019 4.550 0.000 0.000 0.334 181 Y C 0.364 176.179 175.900 -0.142 0.000 1.080 181 Y CA -0.339 57.596 58.100 -0.275 0.000 1.355 181 Y CB 0.344 38.470 38.460 -0.557 0.000 1.193 181 Y HN 0.419 nan 8.280 nan 0.000 0.523 182 S N 2.563 117.936 115.700 -0.545 0.000 2.720 182 S HA 0.297 4.767 4.470 0.001 0.000 0.287 182 S C 0.031 174.354 174.600 -0.461 0.000 1.168 182 S CA -0.291 57.659 58.200 -0.416 0.000 0.832 182 S CB 1.199 64.307 63.200 -0.153 0.000 1.166 182 S HN 0.586 nan 8.310 nan 0.000 0.493 183 D N -0.078 120.163 120.400 -0.265 0.000 2.363 183 D HA 0.017 4.657 4.640 0.001 0.000 0.220 183 D C 0.984 177.249 176.300 -0.059 0.000 0.994 183 D CA 0.543 54.441 54.000 -0.170 0.000 0.890 183 D CB -0.227 40.507 40.800 -0.111 0.000 0.906 183 D HN 0.548 nan 8.370 nan 0.000 0.530 184 K N -0.505 119.879 120.400 -0.026 0.000 2.418 184 K HA 0.076 4.397 4.320 0.001 0.000 0.195 184 K C 0.402 177.084 176.600 0.136 0.000 1.035 184 K CA 0.069 56.383 56.287 0.046 0.000 1.003 184 K CB 0.435 32.966 32.500 0.051 0.000 0.793 184 K HN 0.110 nan 8.250 nan 0.000 0.494 185 L N 0.864 122.206 121.223 0.198 0.000 3.017 185 L HA 0.074 4.414 4.340 0.001 0.000 0.255 185 L C 1.507 178.662 176.870 0.474 0.000 1.247 185 L CA 0.491 55.601 54.840 0.451 0.000 1.038 185 L CB 0.168 42.571 42.059 0.574 0.000 1.380 185 L HN 0.007 nan 8.230 nan 0.000 0.548 186 S N -0.389 115.464 115.700 0.256 0.000 2.399 186 S HA -0.208 4.263 4.470 0.001 0.000 0.231 186 S C 1.953 176.621 174.600 0.112 0.000 1.022 186 S CA 1.338 59.670 58.200 0.222 0.000 0.983 186 S CB -0.686 62.583 63.200 0.116 0.000 0.803 186 S HN 0.590 nan 8.310 nan 0.000 0.480 187 I N -2.135 118.394 120.570 -0.068 0.000 2.454 187 I HA -0.040 4.131 4.170 0.001 0.000 0.254 187 I C 1.695 177.602 176.117 -0.350 0.000 1.156 187 I CA 1.392 62.524 61.300 -0.281 0.000 1.433 187 I CB -0.622 37.090 38.000 -0.481 0.000 1.082 187 I HN 0.120 nan 8.210 nan 0.000 0.432 188 F N 0.468 120.431 119.950 0.023 0.000 2.664 188 F HA 0.161 4.688 4.527 0.000 0.000 0.296 188 F C 0.412 175.964 175.800 -0.414 0.000 1.125 188 F CA 0.253 58.147 58.000 -0.177 0.000 1.444 188 F CB -0.201 38.682 39.000 -0.195 0.000 1.114 188 F HN -0.012 nan 8.300 nan 0.000 0.576 189 Y N 0.103 120.509 120.300 0.177 0.000 2.470 189 Y HA 0.380 4.930 4.550 0.001 0.000 0.352 189 Y C -2.608 173.314 175.900 0.035 0.000 0.967 189 Y CA -3.324 54.802 58.100 0.043 0.000 1.121 189 Y CB -0.107 38.298 38.460 -0.091 0.000 1.149 189 Y HN -0.192 nan 8.280 nan 0.000 0.641 190 P HA 0.000 nan 4.420 nan 0.000 0.263 190 P C 0.107 177.444 177.300 0.062 0.000 1.195 190 P CA 0.598 63.734 63.100 0.060 0.000 0.762 190 P CB 0.423 32.126 31.700 0.004 0.000 0.799 191 N N 2.915 121.656 118.700 0.067 0.000 2.693 191 N HA -0.231 4.509 4.740 0.001 0.000 0.249 191 N C 1.021 176.568 175.510 0.061 0.000 1.119 191 N CA 1.697 54.781 53.050 0.057 0.000 0.717 191 N CB -1.541 36.965 38.487 0.031 0.000 1.071 191 N HN 0.856 nan 8.380 nan 0.000 0.555 192 G N -1.419 107.436 108.800 0.092 0.000 2.199 192 G HA2 -0.294 3.666 3.960 0.001 0.000 0.254 192 G HA3 -0.294 3.666 3.960 0.001 0.000 0.254 192 G C -0.190 174.662 174.900 -0.079 0.000 0.982 192 G CA 0.705 45.821 45.100 0.026 0.000 0.632 192 G HN 0.447 nan 8.290 nan 0.000 0.529 193 E N 0.749 120.963 120.200 0.024 0.000 2.244 193 E HA 0.478 4.828 4.350 0.001 0.000 0.266 193 E C -2.706 173.947 176.600 0.089 0.000 0.914 193 E CA -2.137 54.289 56.400 0.044 0.000 0.794 193 E CB 1.679 31.387 29.700 0.012 0.000 1.210 193 E HN 0.029 nan 8.360 nan 0.000 0.414 194 P HA 0.015 nan 4.420 nan 0.000 0.262 194 P C 0.293 177.525 177.300 -0.114 0.000 1.182 194 P CA 0.231 63.246 63.100 -0.141 0.000 0.761 194 P CB 0.301 31.946 31.700 -0.092 0.000 0.795 195 I N 2.672 123.151 120.570 -0.152 0.000 2.775 195 I HA -0.086 4.085 4.170 0.001 0.000 0.290 195 I C 0.628 176.697 176.117 -0.078 0.000 1.203 195 I CA 0.356 61.599 61.300 -0.096 0.000 1.433 195 I CB 0.382 38.322 38.000 -0.100 0.000 1.354 195 I HN 0.363 nan 8.210 nan 0.000 0.579 196 E N 5.182 125.345 120.200 -0.061 0.000 2.313 196 E HA 0.173 4.523 4.350 0.001 0.000 0.272 196 E C -0.228 176.343 176.600 -0.047 0.000 1.038 196 E CA -0.606 55.766 56.400 -0.047 0.000 0.863 196 E CB 0.778 30.457 29.700 -0.035 0.000 1.060 196 E HN 0.570 nan 8.360 nan 0.000 0.402 197 T N 1.576 116.109 114.554 -0.035 0.000 2.923 197 T HA 0.108 4.459 4.350 0.001 0.000 0.304 197 T C 1.218 175.901 174.700 -0.027 0.000 1.044 197 T CA 1.296 63.381 62.100 -0.025 0.000 1.141 197 T CB 0.251 69.110 68.868 -0.015 0.000 1.023 197 T HN 0.864 nan 8.240 nan 0.000 0.533 198 G N 2.512 111.296 108.800 -0.026 0.000 2.241 198 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 198 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 198 G C 0.073 174.945 174.900 -0.046 0.000 0.998 198 G CA -0.226 44.859 45.100 -0.025 0.000 0.621 198 G HN 0.657 nan 8.290 nan 0.000 0.519 199 E N 1.196 121.354 120.200 -0.070 0.000 2.373 199 E HA 0.425 4.775 4.350 0.001 0.000 0.263 199 E C -0.018 176.495 176.600 -0.145 0.000 1.073 199 E CA 0.129 56.475 56.400 -0.089 0.000 0.894 199 E CB 0.765 30.412 29.700 -0.089 0.000 1.008 199 E HN 0.171 nan 8.360 nan 0.000 0.420 200 T N 2.595 117.069 114.554 -0.134 0.000 2.729 200 T HA 0.229 4.579 4.350 0.001 0.000 0.296 200 T C -0.071 174.491 174.700 -0.230 0.000 0.928 200 T CA -0.476 61.517 62.100 -0.178 0.000 1.045 200 T CB 0.084 68.898 68.868 -0.089 0.000 0.902 200 T HN 0.124 nan 8.240 nan 0.000 0.500 201 L N 6.220 127.199 121.223 -0.406 0.000 2.264 201 L HA 0.585 4.925 4.340 0.001 0.000 0.289 201 L C -0.830 175.930 176.870 -0.184 0.000 1.044 201 L CA -0.318 54.319 54.840 -0.337 0.000 0.807 201 L CB 0.219 42.008 42.059 -0.450 0.000 1.192 201 L HN 0.581 nan 8.230 nan 0.000 0.425 202 I N 5.007 125.515 120.570 -0.104 0.000 2.377 202 I HA 0.342 4.512 4.170 0.001 0.000 0.293 202 I C -0.168 175.924 176.117 -0.041 0.000 0.987 202 I CA -0.329 60.956 61.300 -0.026 0.000 1.185 202 I CB 1.428 39.411 38.000 -0.029 0.000 1.341 202 I HN 0.579 nan 8.210 nan 0.000 0.455 203 Q N 4.475 124.290 119.800 0.025 0.000 2.965 203 Q HA 0.221 4.561 4.340 0.001 0.000 0.288 203 Q C 0.539 176.557 176.000 0.030 0.000 0.974 203 Q CA -0.231 55.583 55.803 0.019 0.000 0.849 203 Q CB 1.249 30.047 28.738 0.099 0.000 1.280 203 Q HN 0.705 nan 8.270 nan 0.000 0.441 204 T N 0.327 114.884 114.554 0.004 0.000 2.684 204 T HA -0.166 4.184 4.350 0.001 0.000 0.267 204 T C 1.020 175.731 174.700 0.018 0.000 1.036 204 T CA 1.583 63.689 62.100 0.009 0.000 1.148 204 T CB 0.033 68.898 68.868 -0.004 0.000 0.863 204 T HN 0.429 nan 8.240 nan 0.000 0.436 205 D N 0.952 121.362 120.400 0.018 0.000 2.104 205 D HA -0.063 4.577 4.640 0.001 0.000 0.194 205 D C 2.021 178.348 176.300 0.045 0.000 0.994 205 D CA 0.634 54.651 54.000 0.028 0.000 0.830 205 D CB -0.570 40.250 40.800 0.033 0.000 0.959 205 D HN 0.173 nan 8.370 nan 0.000 0.452 206 L N 0.852 122.112 121.223 0.061 0.000 2.046 206 L HA -0.066 4.274 4.340 0.001 0.000 0.208 206 L C 2.113 179.022 176.870 0.066 0.000 1.077 206 L CA 1.720 56.606 54.840 0.077 0.000 0.747 206 L CB -0.863 41.256 42.059 0.100 0.000 0.896 206 L HN -0.010 nan 8.230 nan 0.000 0.432 207 A N -0.318 122.534 122.820 0.054 0.000 1.883 207 A HA -0.298 4.022 4.320 0.001 0.000 0.217 207 A C 2.542 180.143 177.584 0.028 0.000 1.186 207 A CA 2.028 54.088 52.037 0.039 0.000 0.624 207 A CB -0.725 18.294 19.000 0.031 0.000 0.822 207 A HN 0.522 nan 8.150 nan 0.000 0.444 208 R N -0.949 119.567 120.500 0.027 0.000 2.096 208 R HA -0.150 4.190 4.340 0.001 0.000 0.240 208 R C 2.241 178.559 176.300 0.031 0.000 1.139 208 R CA 2.261 58.374 56.100 0.022 0.000 0.952 208 R CB -0.687 29.624 30.300 0.018 0.000 0.854 208 R HN 0.525 nan 8.270 nan 0.000 0.436 209 T N 1.520 116.102 114.554 0.047 0.000 2.708 209 T HA -0.124 4.226 4.350 0.001 0.000 0.266 209 T C 1.821 176.570 174.700 0.081 0.000 1.037 209 T CA 1.502 63.644 62.100 0.070 0.000 1.146 209 T CB -0.170 68.755 68.868 0.095 0.000 0.865 209 T HN 0.184 nan 8.240 nan 0.000 0.435 210 L N 0.363 121.628 121.223 0.070 0.000 2.083 210 L HA -0.103 4.238 4.340 0.001 0.000 0.209 210 L C 2.642 179.508 176.870 -0.005 0.000 1.083 210 L CA 1.403 56.268 54.840 0.042 0.000 0.752 210 L CB -0.483 41.593 42.059 0.028 0.000 0.899 210 L HN 0.234 nan 8.230 nan 0.000 0.433 211 K N 0.080 120.480 120.400 -0.001 0.000 2.147 211 K HA -0.210 4.110 4.320 0.001 0.000 0.205 211 K C 2.165 178.763 176.600 -0.003 0.000 1.049 211 K CA 1.186 57.465 56.287 -0.014 0.000 0.936 211 K CB -0.049 32.445 32.500 -0.009 0.000 0.722 211 K HN 0.159 nan 8.250 nan 0.000 0.446 212 K N 1.105 121.516 120.400 0.018 0.000 2.057 212 K HA -0.080 4.240 4.320 0.001 0.000 0.206 212 K C 1.962 178.587 176.600 0.040 0.000 1.050 212 K CA 1.097 57.401 56.287 0.029 0.000 0.935 212 K CB 0.009 32.533 32.500 0.040 0.000 0.715 212 K HN 0.041 nan 8.250 nan 0.000 0.439 213 I N 0.918 121.522 120.570 0.057 0.000 2.226 213 I HA -0.303 3.868 4.170 0.001 0.000 0.245 213 I C 2.732 178.848 176.117 -0.002 0.000 1.100 213 I CA 1.232 62.571 61.300 0.066 0.000 1.374 213 I CB -0.259 37.801 38.000 0.100 0.000 1.057 213 I HN 0.380 nan 8.210 nan 0.000 0.413 214 Q N 1.418 121.192 119.800 -0.043 0.000 2.096 214 Q HA -0.292 4.048 4.340 0.001 0.000 0.204 214 Q C 2.241 178.211 176.000 -0.050 0.000 0.982 214 Q CA 1.976 57.732 55.803 -0.079 0.000 0.850 214 Q CB 0.007 28.692 28.738 -0.089 0.000 0.901 214 Q HN 0.398 nan 8.270 nan 0.000 0.422 215 K N -0.164 120.221 120.400 -0.025 0.000 2.044 215 K HA -0.109 4.211 4.320 0.001 0.000 0.204 215 K C 1.240 177.838 176.600 -0.003 0.000 1.049 215 K CA 1.524 57.803 56.287 -0.015 0.000 0.945 215 K CB 0.197 32.693 32.500 -0.007 0.000 0.724 215 K HN 0.226 nan 8.250 nan 0.000 0.440 216 E N -0.242 119.967 120.200 0.015 0.000 2.476 216 E HA 0.154 4.504 4.350 0.001 0.000 0.199 216 E C 0.528 177.155 176.600 0.045 0.000 1.021 216 E CA 0.120 56.539 56.400 0.032 0.000 0.907 216 E CB 0.883 30.611 29.700 0.047 0.000 0.974 216 E HN 0.499 nan 8.360 nan 0.000 0.489 217 G N 1.521 110.344 108.800 0.037 0.000 2.642 217 G HA2 -0.358 3.602 3.960 0.001 0.000 0.231 217 G HA3 -0.358 3.602 3.960 0.001 0.000 0.231 217 G C 0.857 175.833 174.900 0.127 0.000 1.338 217 G CA -0.197 44.936 45.100 0.055 0.000 0.883 217 G HN 0.289 nan 8.290 nan 0.000 0.570 218 A N -0.532 122.390 122.820 0.169 0.000 2.019 218 A HA 0.016 4.336 4.320 0.001 0.000 0.219 218 A C 2.236 180.054 177.584 0.390 0.000 1.164 218 A CA 2.391 54.616 52.037 0.314 0.000 0.644 218 A CB -0.465 18.709 19.000 0.290 0.000 0.805 218 A HN 0.757 nan 8.150 nan 0.000 0.449 219 K N -0.700 119.848 120.400 0.247 0.000 2.218 219 K HA -0.151 4.169 4.320 0.001 0.000 0.205 219 K C 1.926 178.638 176.600 0.186 0.000 1.046 219 K CA 1.011 57.426 56.287 0.213 0.000 0.933 219 K CB -0.438 32.139 32.500 0.128 0.000 0.728 219 K HN 0.505 nan 8.250 nan 0.000 0.454 220 G N 0.083 108.984 108.800 0.168 0.000 2.498 220 G HA2 -0.232 3.728 3.960 0.001 0.000 0.219 220 G HA3 -0.232 3.728 3.960 0.001 0.000 0.219 220 G C 1.175 176.166 174.900 0.152 0.000 1.119 220 G CA 0.353 45.532 45.100 0.132 0.000 0.766 220 G HN 0.276 nan 8.290 nan 0.000 0.552 221 F N -0.978 118.980 119.950 0.012 0.000 2.490 221 F HA 0.329 4.857 4.527 0.001 0.000 0.280 221 F C 1.819 177.489 175.800 -0.216 0.000 1.030 221 F CA 0.056 57.965 58.000 -0.152 0.000 1.367 221 F CB 0.422 39.246 39.000 -0.293 0.000 1.131 221 F HN 0.076 nan 8.300 nan 0.000 0.632 222 Y N 0.954 121.403 120.300 0.248 0.000 2.490 222 Y HA 0.260 4.810 4.550 0.000 0.000 0.281 222 Y C 0.064 176.005 175.900 0.068 0.000 1.174 222 Y CA 0.055 58.252 58.100 0.163 0.000 1.295 222 Y CB -0.201 38.406 38.460 0.246 0.000 1.062 222 Y HN 0.052 nan 8.280 nan 0.000 0.522 223 E N -1.874 118.408 120.200 0.137 0.000 2.460 223 E HA 0.538 4.888 4.350 0.001 0.000 0.277 223 E C 0.123 176.739 176.600 0.027 0.000 1.010 223 E CA -0.529 55.920 56.400 0.081 0.000 0.838 223 E CB 1.936 31.697 29.700 0.101 0.000 1.448 223 E HN 0.075 nan 8.360 nan 0.000 0.462 224 G N -0.259 108.551 108.800 0.017 0.000 2.598 224 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 224 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 224 G C 0.771 175.657 174.900 -0.024 0.000 1.302 224 G CA -0.041 45.060 45.100 0.002 0.000 0.903 224 G HN 0.822 nan 8.290 nan 0.000 0.575 225 G N -1.115 107.670 108.800 -0.025 0.000 2.442 225 G HA2 0.062 4.022 3.960 0.001 0.000 0.219 225 G HA3 0.062 4.022 3.960 0.001 0.000 0.219 225 G C 1.881 176.739 174.900 -0.071 0.000 1.141 225 G CA 2.509 47.587 45.100 -0.037 0.000 0.763 225 G HN 1.339 nan 8.290 nan 0.000 0.554 226 V N 1.401 121.257 119.914 -0.097 0.000 2.307 226 V HA -0.092 4.028 4.120 0.001 0.000 0.245 226 V C 3.319 179.257 176.094 -0.261 0.000 1.045 226 V CA 1.931 64.123 62.300 -0.179 0.000 1.024 226 V CB -0.835 30.856 31.823 -0.220 0.000 0.651 226 V HN 0.470 nan 8.190 nan 0.000 0.449 227 A N -0.075 122.607 122.820 -0.231 0.000 1.940 227 A HA -0.252 4.068 4.320 0.001 0.000 0.219 227 A C 2.372 179.882 177.584 -0.124 0.000 1.176 227 A CA 1.931 53.848 52.037 -0.199 0.000 0.631 227 A CB -0.516 18.430 19.000 -0.090 0.000 0.814 227 A HN 0.509 nan 8.150 nan 0.000 0.446 228 R N -0.686 119.763 120.500 -0.086 0.000 2.081 228 R HA -0.099 4.241 4.340 0.001 0.000 0.235 228 R C 2.535 178.794 176.300 -0.068 0.000 1.131 228 R CA 1.228 57.292 56.100 -0.059 0.000 0.960 228 R CB -0.503 29.773 30.300 -0.040 0.000 0.856 228 R HN 0.525 nan 8.270 nan 0.000 0.436 229 A N 1.341 124.109 122.820 -0.087 0.000 1.883 229 A HA -0.166 4.154 4.320 0.001 0.000 0.217 229 A C 2.164 179.694 177.584 -0.090 0.000 1.186 229 A CA 1.360 53.349 52.037 -0.080 0.000 0.624 229 A CB -0.536 18.414 19.000 -0.084 0.000 0.822 229 A HN 0.197 nan 8.150 nan 0.000 0.444 230 I N -0.753 119.732 120.570 -0.142 0.000 2.226 230 I HA -0.217 3.953 4.170 0.001 0.000 0.245 230 I C 2.823 178.896 176.117 -0.074 0.000 1.100 230 I CA 1.482 62.701 61.300 -0.135 0.000 1.374 230 I CB -0.273 37.587 38.000 -0.232 0.000 1.057 230 I HN 0.411 nan 8.210 nan 0.000 0.413 231 S N 0.728 116.389 115.700 -0.066 0.000 2.368 231 S HA -0.250 4.220 4.470 0.001 0.000 0.225 231 S C 2.174 176.760 174.600 -0.024 0.000 1.030 231 S CA 1.654 59.835 58.200 -0.031 0.000 0.999 231 S CB -0.178 63.008 63.200 -0.025 0.000 0.844 231 S HN 0.349 nan 8.310 nan 0.000 0.459 232 K N -0.436 119.946 120.400 -0.030 0.000 2.097 232 K HA -0.061 4.259 4.320 0.001 0.000 0.205 232 K C 1.869 178.457 176.600 -0.019 0.000 1.050 232 K CA 1.684 57.957 56.287 -0.022 0.000 0.938 232 K CB -0.352 32.134 32.500 -0.024 0.000 0.718 232 K HN 0.375 nan 8.250 nan 0.000 0.442 233 T N -0.036 114.504 114.554 -0.024 0.000 2.894 233 T HA 0.069 4.420 4.350 0.001 0.000 0.258 233 T C 1.626 176.319 174.700 -0.012 0.000 1.043 233 T CA 1.007 63.096 62.100 -0.017 0.000 1.141 233 T CB 0.099 68.956 68.868 -0.018 0.000 0.873 233 T HN 0.332 nan 8.240 nan 0.000 0.449 234 A N 0.626 123.439 122.820 -0.012 0.000 2.195 234 A HA 0.211 4.532 4.320 0.001 0.000 0.210 234 A C 0.524 178.107 177.584 -0.000 0.000 1.165 234 A CA 0.103 52.139 52.037 -0.002 0.000 0.806 234 A CB 0.042 19.046 19.000 0.006 0.000 0.847 234 A HN 0.263 nan 8.150 nan 0.000 0.482 235 K N -0.661 119.737 120.400 -0.002 0.000 3.239 235 K HA -0.151 4.169 4.320 0.001 0.000 0.270 235 K C -0.745 175.867 176.600 0.020 0.000 1.049 235 K CA 0.864 57.153 56.287 0.003 0.000 0.769 235 K CB -2.428 30.069 32.500 -0.004 0.000 1.305 235 K HN 0.607 nan 8.250 nan 0.000 0.469 236 I N 0.758 121.342 120.570 0.023 0.000 2.545 236 I HA 0.132 4.302 4.170 0.001 0.000 0.292 236 I C 0.888 177.027 176.117 0.037 0.000 1.040 236 I CA -0.904 60.423 61.300 0.045 0.000 1.068 236 I CB 2.067 40.101 38.000 0.057 0.000 1.251 236 I HN 0.266 nan 8.210 nan 0.000 0.424 237 S N 5.598 121.325 115.700 0.046 0.000 2.572 237 S HA 0.263 4.733 4.470 0.001 0.000 0.279 237 S C 1.103 175.726 174.600 0.039 0.000 1.341 237 S CA -0.588 57.629 58.200 0.028 0.000 1.043 237 S CB 0.930 64.138 63.200 0.012 0.000 0.887 237 S HN 0.609 nan 8.310 nan 0.000 0.516 238 L N 0.877 122.115 121.223 0.025 0.000 2.127 238 L HA -0.150 4.191 4.340 0.001 0.000 0.211 238 L C 2.610 179.515 176.870 0.059 0.000 1.089 238 L CA 1.541 56.402 54.840 0.036 0.000 0.757 238 L CB -0.725 41.346 42.059 0.021 0.000 0.899 238 L HN 0.685 nan 8.230 nan 0.000 0.434 239 E N 0.043 120.270 120.200 0.046 0.000 2.051 239 E HA -0.207 4.143 4.350 0.001 0.000 0.192 239 E C 1.885 178.536 176.600 0.085 0.000 0.991 239 E CA 1.239 57.670 56.400 0.052 0.000 0.799 239 E CB -0.197 29.516 29.700 0.022 0.000 0.748 239 E HN 0.354 nan 8.360 nan 0.000 0.449 240 D N -0.130 120.328 120.400 0.096 0.000 2.117 240 D HA -0.085 4.555 4.640 0.001 0.000 0.198 240 D C 1.975 178.390 176.300 0.191 0.000 0.982 240 D CA 0.715 54.797 54.000 0.136 0.000 0.828 240 D CB -0.113 40.772 40.800 0.142 0.000 0.967 240 D HN 0.180 nan 8.370 nan 0.000 0.464 241 I N 0.684 121.365 120.570 0.186 0.000 2.179 241 I HA -0.235 3.936 4.170 0.001 0.000 0.242 241 I C 2.415 178.749 176.117 0.361 0.000 1.088 241 I CA 1.045 62.510 61.300 0.274 0.000 1.357 241 I CB -0.116 37.981 38.000 0.163 0.000 1.051 241 I HN -0.084 nan 8.210 nan 0.000 0.409 242 K N 0.969 121.511 120.400 0.237 0.000 2.217 242 K HA -0.079 4.241 4.320 0.001 0.000 0.202 242 K C 1.860 178.544 176.600 0.140 0.000 1.051 242 K CA 1.170 57.578 56.287 0.201 0.000 0.952 242 K CB -0.134 32.444 32.500 0.131 0.000 0.736 242 K HN 0.379 nan 8.250 nan 0.000 0.453 243 G N -0.171 108.710 108.800 0.136 0.000 2.920 243 G HA2 -0.150 3.811 3.960 0.001 0.000 0.208 243 G HA3 -0.150 3.811 3.960 0.001 0.000 0.208 243 G C -0.047 174.892 174.900 0.064 0.000 1.159 243 G CA -0.335 44.815 45.100 0.083 0.000 0.784 243 G HN 0.308 nan 8.290 nan 0.000 0.535 244 Y N 1.983 122.287 120.300 0.006 0.000 2.717 244 Y HA 0.308 4.858 4.550 -0.000 0.000 0.330 244 Y C -0.033 175.817 175.900 -0.084 0.000 1.217 244 Y CA 0.216 58.303 58.100 -0.021 0.000 1.506 244 Y CB 0.605 39.048 38.460 -0.028 0.000 1.268 244 Y HN -0.170 nan 8.280 nan 0.000 0.561 245 K N 5.561 125.451 120.400 -0.849 0.000 2.443 245 K HA 0.356 4.676 4.320 0.001 0.000 0.252 245 K C -1.125 175.074 176.600 -0.669 0.000 0.933 245 K CA -0.863 55.109 56.287 -0.525 0.000 0.792 245 K CB 2.008 34.342 32.500 -0.276 0.000 1.185 245 K HN 0.493 nan 8.250 nan 0.000 0.425 246 V N 2.372 122.119 119.914 -0.278 0.000 2.963 246 V HA 0.051 4.171 4.120 0.001 0.000 0.306 246 V C 0.529 176.477 176.094 -0.244 0.000 1.077 246 V CA 0.005 62.197 62.300 -0.180 0.000 1.124 246 V CB 0.575 32.258 31.823 -0.234 0.000 0.987 246 V HN 0.539 nan 8.190 nan 0.000 0.487 247 E N 2.185 122.287 120.200 -0.163 0.000 2.187 247 E HA 0.455 4.805 4.350 0.001 0.000 0.268 247 E C -1.117 175.411 176.600 -0.121 0.000 0.896 247 E CA -0.580 55.748 56.400 -0.121 0.000 0.766 247 E CB 2.157 31.838 29.700 -0.031 0.000 1.142 247 E HN 0.362 nan 8.360 nan 0.000 0.408 248 V N 4.003 123.851 119.914 -0.109 0.000 2.407 248 V HA 0.437 4.557 4.120 0.001 0.000 0.278 248 V C 0.337 176.462 176.094 0.052 0.000 1.037 248 V CA -0.457 61.829 62.300 -0.024 0.000 0.900 248 V CB 0.970 32.822 31.823 0.050 0.000 0.983 248 V HN 0.463 nan 8.190 nan 0.000 0.459 249 R N 2.978 123.543 120.500 0.109 0.000 2.837 249 R HA 0.540 4.880 4.340 0.001 0.000 0.271 249 R C -0.967 175.398 176.300 0.109 0.000 0.993 249 R CA -1.196 54.971 56.100 0.111 0.000 0.931 249 R CB 1.928 32.312 30.300 0.139 0.000 1.206 249 R HN 0.380 nan 8.270 nan 0.000 0.474 250 K N 2.449 122.884 120.400 0.059 0.000 2.322 250 K HA 0.255 4.576 4.320 0.001 0.000 0.283 250 K C -2.317 174.300 176.600 0.028 0.000 1.042 250 K CA -1.869 54.449 56.287 0.051 0.000 0.958 250 K CB 0.902 33.423 32.500 0.035 0.000 0.984 250 K HN 0.306 nan 8.250 nan 0.000 0.473 251 P HA -0.019 nan 4.420 nan 0.000 0.267 251 P C -0.474 176.831 177.300 0.007 0.000 1.200 251 P CA -0.308 62.809 63.100 0.028 0.000 0.772 251 P CB 0.443 32.224 31.700 0.135 0.000 0.855 252 V N 3.517 123.390 119.914 -0.068 0.000 2.655 252 V HA 0.093 4.213 4.120 0.001 0.000 0.300 252 V C 0.697 176.762 176.094 -0.048 0.000 1.044 252 V CA 0.605 62.861 62.300 -0.073 0.000 1.095 252 V CB -0.067 31.685 31.823 -0.118 0.000 0.952 252 V HN 0.468 nan 8.190 nan 0.000 0.485 253 K N 3.054 123.411 120.400 -0.071 0.000 2.471 253 K HA 0.698 5.019 4.320 0.001 0.000 0.252 253 K C -0.229 176.281 176.600 -0.151 0.000 0.938 253 K CA -0.066 56.123 56.287 -0.165 0.000 0.796 253 K CB 1.968 34.402 32.500 -0.110 0.000 1.161 253 K HN 0.883 nan 8.250 nan 0.000 0.425 254 G N 1.989 110.678 108.800 -0.185 0.000 2.975 254 G HA2 0.433 4.393 3.960 0.001 0.000 0.291 254 G HA3 0.433 4.393 3.960 0.001 0.000 0.291 254 G C -1.390 173.454 174.900 -0.093 0.000 1.334 254 G CA -0.846 44.191 45.100 -0.104 0.000 0.843 254 G HN 0.679 nan 8.290 nan 0.000 0.548 255 N N -2.027 116.668 118.700 -0.008 0.000 2.229 255 N HA 0.704 5.444 4.740 0.001 0.000 0.298 255 N C -1.171 174.438 175.510 0.165 0.000 1.114 255 N CA -0.773 52.306 53.050 0.048 0.000 0.776 255 N CB 2.587 41.089 38.487 0.025 0.000 1.501 255 N HN 0.795 nan 8.380 nan 0.000 0.474 259 Y N 2.047 122.303 120.300 -0.073 0.000 2.323 259 Y HA 0.458 5.008 4.550 -0.001 0.000 0.331 259 Y C 0.094 175.978 175.900 -0.028 0.000 1.092 259 Y CA -0.797 57.287 58.100 -0.027 0.000 1.150 259 Y CB 1.100 39.563 38.460 0.005 0.000 1.200 259 Y HN -0.033 nan 8.280 nan 0.000 0.472 260 D N 2.432 122.903 120.400 0.120 0.000 2.350 260 D HA 0.244 4.884 4.640 0.001 0.000 0.249 260 D C -0.800 175.428 176.300 -0.119 0.000 1.119 260 D CA 0.178 54.146 54.000 -0.052 0.000 0.886 260 D CB 1.722 42.469 40.800 -0.088 0.000 1.195 260 D HN 0.147 nan 8.370 nan 0.000 0.437 261 V N 3.308 123.052 119.914 -0.284 0.000 2.487 261 V HA 0.252 4.373 4.120 0.001 0.000 0.298 261 V C -0.871 174.944 176.094 -0.464 0.000 1.028 261 V CA -0.791 61.373 62.300 -0.227 0.000 0.860 261 V CB 0.917 32.699 31.823 -0.069 0.000 0.991 261 V HN 0.361 nan 8.190 nan 0.000 0.427 262 Y N 2.591 122.897 120.300 0.009 0.000 2.335 262 Y HA 0.722 5.274 4.550 0.003 0.000 0.338 262 Y C 0.528 176.407 175.900 -0.035 0.000 0.977 262 Y CA -0.317 57.776 58.100 -0.012 0.000 1.114 262 Y CB 2.229 40.690 38.460 0.002 0.000 1.182 262 Y HN 0.638 nan 8.280 nan 0.000 0.463 263 T N 1.198 115.776 114.554 0.041 0.000 2.681 263 T HA 0.796 5.146 4.350 0.001 0.000 0.296 263 T C -1.297 173.292 174.700 -0.185 0.000 1.157 263 T CA -0.666 61.407 62.100 -0.045 0.000 1.025 263 T CB 0.906 69.733 68.868 -0.069 0.000 1.441 263 T HN 0.700 nan 8.240 nan 0.000 0.504 264 A N 3.304 125.947 122.820 -0.294 0.000 2.362 264 A HA 0.680 5.000 4.320 0.001 0.000 0.276 264 A C -2.407 174.842 177.584 -0.559 0.000 1.153 264 A CA -1.254 50.338 52.037 -0.742 0.000 0.813 264 A CB -0.073 18.548 19.000 -0.631 0.000 1.081 264 A HN 0.601 nan 8.150 nan 0.000 0.507 265 P HA 0.352 nan 4.420 nan 0.000 0.279 265 P C -2.845 174.354 177.300 -0.169 0.000 1.276 265 P CA -2.002 60.900 63.100 -0.330 0.000 0.801 265 P CB -0.328 31.205 31.700 -0.277 0.000 1.127 266 P HA -0.008 nan 4.420 nan 0.000 0.263 266 P C -1.569 175.753 177.300 0.036 0.000 1.175 266 P CA -0.310 62.771 63.100 -0.031 0.000 0.761 266 P CB -0.726 30.943 31.700 -0.051 0.000 0.794 267 P HA 0.042 nan 4.420 nan 0.000 0.249 267 P C 0.017 177.258 177.300 -0.098 0.000 1.229 267 P CA 0.259 63.338 63.100 -0.034 0.000 0.788 267 P CB 0.175 31.828 31.700 -0.078 0.000 1.072 268 F N 0.388 120.252 119.950 -0.143 0.000 2.426 268 F HA 0.150 4.678 4.527 0.002 0.000 0.309 268 F C 1.693 177.389 175.800 -0.174 0.000 1.246 268 F CA 0.099 58.005 58.000 -0.157 0.000 1.229 268 F CB 0.359 39.225 39.000 -0.223 0.000 1.255 268 F HN -0.279 nan 8.300 nan 0.000 0.558 269 S N -0.043 115.671 115.700 0.024 0.000 2.581 269 S HA 0.162 4.632 4.470 0.001 0.000 0.245 269 S C 1.358 175.912 174.600 -0.076 0.000 1.115 269 S CA -0.005 58.151 58.200 -0.073 0.000 1.093 269 S CB 0.252 63.376 63.200 -0.128 0.000 0.853 269 S HN 0.880 nan 8.310 nan 0.000 0.479 270 G N 1.194 109.947 108.800 -0.078 0.000 2.422 270 G HA2 -0.138 3.822 3.960 0.001 0.000 0.218 270 G HA3 -0.138 3.822 3.960 0.001 0.000 0.218 270 G C 1.331 176.163 174.900 -0.112 0.000 1.146 270 G CA 0.796 45.836 45.100 -0.101 0.000 0.769 270 G HN 0.449 nan 8.290 nan 0.000 0.547 271 V N 1.140 120.980 119.914 -0.123 0.000 2.287 271 V HA -0.224 3.896 4.120 0.001 0.000 0.248 271 V C 3.169 179.195 176.094 -0.112 0.000 1.053 271 V CA 2.452 64.675 62.300 -0.129 0.000 1.027 271 V CB -1.002 30.733 31.823 -0.147 0.000 0.646 271 V HN 0.401 nan 8.190 nan 0.000 0.447 272 T N 0.481 114.966 114.554 -0.115 0.000 2.746 272 T HA -0.190 4.161 4.350 0.001 0.000 0.267 272 T C 1.879 176.533 174.700 -0.077 0.000 1.039 272 T CA 1.856 63.893 62.100 -0.105 0.000 1.142 272 T CB -0.363 68.393 68.868 -0.187 0.000 0.866 272 T HN 0.328 nan 8.240 nan 0.000 0.444 273 L N 0.855 122.026 121.223 -0.088 0.000 2.017 273 L HA 0.100 4.441 4.340 0.001 0.000 0.208 273 L C 2.141 178.935 176.870 -0.127 0.000 1.073 273 L CA 1.555 56.343 54.840 -0.085 0.000 0.745 273 L CB -0.850 41.160 42.059 -0.080 0.000 0.894 273 L HN 0.238 nan 8.230 nan 0.000 0.432 274 L N -0.899 120.245 121.223 -0.131 0.000 2.056 274 L HA -0.127 4.213 4.340 0.001 0.000 0.207 274 L C 1.576 178.372 176.870 -0.124 0.000 1.078 274 L CA 0.579 55.325 54.840 -0.157 0.000 0.749 274 L CB -0.115 41.871 42.059 -0.122 0.000 0.901 274 L HN 0.463 nan 8.230 nan 0.000 0.433 278 K N 1.056 121.390 120.400 -0.110 0.000 2.057 278 K HA 0.004 4.324 4.320 0.001 0.000 0.206 278 K C 1.909 178.560 176.600 0.086 0.000 1.050 278 K CA 1.344 57.682 56.287 0.085 0.000 0.935 278 K CB -0.023 32.519 32.500 0.070 0.000 0.715 278 K HN 0.167 nan 8.250 nan 0.000 0.439 279 L N 0.729 121.977 121.223 0.042 0.000 2.043 279 L HA -0.262 4.079 4.340 0.001 0.000 0.212 279 L C 2.585 179.487 176.870 0.053 0.000 1.075 279 L CA 1.441 56.306 54.840 0.041 0.000 0.752 279 L CB -0.569 41.504 42.059 0.023 0.000 0.891 279 L HN 0.242 nan 8.230 nan 0.000 0.432 280 A N -0.545 122.308 122.820 0.055 0.000 1.930 280 A HA -0.245 4.076 4.320 0.001 0.000 0.217 280 A C 2.243 179.919 177.584 0.153 0.000 1.175 280 A CA 1.688 53.776 52.037 0.084 0.000 0.627 280 A CB -0.485 18.559 19.000 0.074 0.000 0.815 280 A HN 0.502 nan 8.150 nan 0.000 0.443 281 E N -0.003 120.324 120.200 0.212 0.000 2.038 281 E HA -0.269 4.081 4.350 0.001 0.000 0.195 281 E C 2.080 178.758 176.600 0.129 0.000 1.000 281 E CA 1.722 58.247 56.400 0.207 0.000 0.803 281 E CB -0.174 29.688 29.700 0.269 0.000 0.750 281 E HN 0.596 nan 8.360 nan 0.000 0.448 282 K N 0.311 120.776 120.400 0.109 0.000 2.097 282 K HA -0.110 4.211 4.320 0.001 0.000 0.205 282 K C 1.740 178.380 176.600 0.066 0.000 1.050 282 K CA 1.324 57.656 56.287 0.076 0.000 0.938 282 K CB 0.116 32.654 32.500 0.063 0.000 0.718 282 K HN -0.006 nan 8.250 nan 0.000 0.442 283 K N 0.714 121.154 120.400 0.067 0.000 2.487 283 K HA -0.010 4.310 4.320 0.001 0.000 0.192 283 K C -0.526 176.121 176.600 0.078 0.000 1.027 283 K CA 0.365 56.687 56.287 0.057 0.000 1.054 283 K CB 0.254 32.778 32.500 0.039 0.000 0.824 283 K HN 0.213 nan 8.250 nan 0.000 0.510 284 E N 0.260 120.524 120.200 0.106 0.000 2.328 284 E HA -0.180 4.170 4.350 0.001 0.000 0.233 284 E C 0.919 177.621 176.600 0.171 0.000 1.219 284 E CA 0.377 56.861 56.400 0.140 0.000 0.717 284 E CB -1.762 28.005 29.700 0.111 0.000 1.210 284 E HN 0.310 nan 8.360 nan 0.000 0.381 285 V N -2.660 117.362 119.914 0.181 0.000 2.720 285 V HA -0.284 3.836 4.120 0.001 0.000 0.256 285 V C 1.922 178.241 176.094 0.374 0.000 1.082 285 V CA 2.038 64.461 62.300 0.204 0.000 1.101 285 V CB -0.701 31.171 31.823 0.081 0.000 0.693 285 V HN 0.478 nan 8.190 nan 0.000 0.479 286 Y N 1.881 122.335 120.300 0.258 0.000 2.274 286 Y HA -0.130 4.421 4.550 0.001 0.000 0.290 286 Y C 2.439 178.416 175.900 0.128 0.000 1.145 286 Y CA 1.920 60.150 58.100 0.216 0.000 1.203 286 Y CB -0.291 38.254 38.460 0.142 0.000 0.984 286 Y HN 0.222 nan 8.280 nan 0.000 0.533 287 K N -0.259 120.217 120.400 0.126 0.000 2.281 287 K HA -0.166 4.155 4.320 0.001 0.000 0.203 287 K C 0.694 177.298 176.600 0.007 0.000 1.046 287 K CA 1.449 57.759 56.287 0.038 0.000 0.938 287 K CB -0.109 32.446 32.500 0.092 0.000 0.737 287 K HN 0.439 nan 8.250 nan 0.000 0.458 288 D N 0.371 120.812 120.400 0.068 0.000 2.342 288 D HA -0.034 4.606 4.640 0.001 0.000 0.221 288 D C 1.359 177.670 176.300 0.017 0.000 1.101 288 D CA 0.134 54.212 54.000 0.129 0.000 0.837 288 D CB 0.550 41.469 40.800 0.198 0.000 0.938 288 D HN -0.075 nan 8.370 nan 0.000 0.508 289 V N 1.335 121.069 119.914 -0.299 0.000 2.594 289 V HA -0.199 3.921 4.120 0.001 0.000 0.253 289 V C 1.130 176.929 176.094 -0.493 0.000 1.069 289 V CA 1.812 63.690 62.300 -0.703 0.000 1.082 289 V CB -0.024 31.232 31.823 -0.945 0.000 0.680 289 V HN 0.004 nan 8.190 nan 0.000 0.469 290 D N -1.407 118.755 120.400 -0.396 0.000 2.355 290 D HA 0.034 4.675 4.640 0.001 0.000 0.218 290 D C 0.490 176.480 176.300 -0.517 0.000 1.004 290 D CA 0.538 54.275 54.000 -0.438 0.000 0.880 290 D CB -0.184 40.323 40.800 -0.489 0.000 0.911 290 D HN 0.560 nan 8.370 nan 0.000 0.528 291 H N 0.491 119.511 119.070 -0.084 0.000 2.632 291 H HA 0.194 4.750 4.556 0.001 0.000 0.258 291 H C 0.990 176.330 175.328 0.020 0.000 1.278 291 H CA -0.121 55.912 56.048 -0.026 0.000 1.352 291 H CB 0.808 30.562 29.762 -0.013 0.000 1.418 291 H HN -0.165 nan 8.280 nan 0.000 0.513 292 T N 1.795 116.397 114.554 0.080 0.000 2.665 292 T HA -0.208 4.142 4.350 0.001 0.000 0.268 292 T C 2.279 177.052 174.700 0.122 0.000 1.035 292 T CA 1.691 63.844 62.100 0.090 0.000 1.151 292 T CB 0.076 68.970 68.868 0.043 0.000 0.862 292 T HN 0.648 nan 8.240 nan 0.000 0.438 293 A N 1.218 124.093 122.820 0.092 0.000 1.940 293 A HA -0.138 4.182 4.320 0.001 0.000 0.219 293 A C 2.548 180.176 177.584 0.073 0.000 1.176 293 A CA 2.114 54.192 52.037 0.068 0.000 0.631 293 A CB -1.159 17.869 19.000 0.047 0.000 0.814 293 A HN 0.517 nan 8.150 nan 0.000 0.446 294 T N -1.649 112.966 114.554 0.101 0.000 2.812 294 T HA 0.005 4.355 4.350 0.001 0.000 0.264 294 T C 1.067 175.837 174.700 0.116 0.000 1.042 294 T CA 1.018 63.171 62.100 0.090 0.000 1.140 294 T CB -0.357 68.567 68.868 0.093 0.000 0.870 294 T HN 0.442 nan 8.240 nan 0.000 0.445 301 E N 1.256 121.408 120.200 -0.080 0.000 2.047 301 E HA -0.007 4.343 4.350 0.001 0.000 0.191 301 E C 2.220 178.790 176.600 -0.050 0.000 0.987 301 E CA 1.585 57.951 56.400 -0.058 0.000 0.799 301 E CB 0.078 29.751 29.700 -0.045 0.000 0.752 301 E HN 0.262 nan 8.360 nan 0.000 0.449 302 I N 1.450 121.988 120.570 -0.054 0.000 2.208 302 I HA -0.289 3.881 4.170 0.001 0.000 0.245 302 I C 2.614 178.724 176.117 -0.013 0.000 1.097 302 I CA 1.366 62.647 61.300 -0.031 0.000 1.363 302 I CB -0.337 37.639 38.000 -0.040 0.000 1.051 302 I HN 0.143 nan 8.210 nan 0.000 0.413 303 S N 1.634 117.301 115.700 -0.054 0.000 2.371 303 S HA -0.199 4.271 4.470 0.001 0.000 0.224 303 S C 2.054 176.601 174.600 -0.087 0.000 1.029 303 S CA 0.959 59.118 58.200 -0.068 0.000 0.978 303 S CB -0.546 62.518 63.200 -0.227 0.000 0.833 303 S HN 0.520 nan 8.310 nan 0.000 0.466 304 R N 1.367 121.795 120.500 -0.120 0.000 2.115 304 R HA 0.191 4.531 4.340 0.001 0.000 0.226 304 R C 2.145 178.463 176.300 0.031 0.000 1.100 304 R CA 1.205 57.263 56.100 -0.070 0.000 0.980 304 R CB -0.923 29.327 30.300 -0.083 0.000 0.875 304 R HN 0.403 nan 8.270 nan 0.000 0.445 305 I N 1.822 122.407 120.570 0.025 0.000 2.091 305 I HA -0.303 3.867 4.170 0.001 0.000 0.239 305 I C 2.775 178.944 176.117 0.087 0.000 1.061 305 I CA 1.726 63.052 61.300 0.043 0.000 1.317 305 I CB -0.525 37.490 38.000 0.026 0.000 1.031 305 I HN 0.414 nan 8.210 nan 0.000 0.401 306 A N -0.150 122.742 122.820 0.120 0.000 1.902 306 A HA -0.231 4.089 4.320 0.001 0.000 0.217 306 A C 2.216 179.902 177.584 0.170 0.000 1.181 306 A CA 1.442 53.562 52.037 0.139 0.000 0.623 306 A CB -1.144 17.938 19.000 0.136 0.000 0.818 306 A HN 0.456 nan 8.150 nan 0.000 0.443 307 Y N -0.064 120.230 120.300 -0.010 0.000 2.224 307 Y HA -0.267 4.284 4.550 0.001 0.000 0.289 307 Y C 2.890 178.785 175.900 -0.008 0.000 1.146 307 Y CA 1.522 59.614 58.100 -0.013 0.000 1.182 307 Y CB -0.186 38.263 38.460 -0.018 0.000 0.983 307 Y HN 0.412 nan 8.280 nan 0.000 0.524 308 Q N 0.013 119.910 119.800 0.160 0.000 2.030 308 Q HA -0.274 4.066 4.340 0.001 0.000 0.204 308 Q C 2.007 178.044 176.000 0.061 0.000 0.986 308 Q CA 1.790 57.644 55.803 0.085 0.000 0.843 308 Q CB -0.332 28.442 28.738 0.059 0.000 0.904 308 Q HN 0.497 nan 8.270 nan 0.000 0.420 309 D N 0.256 120.699 120.400 0.071 0.000 2.158 309 D HA -0.217 4.424 4.640 0.001 0.000 0.197 309 D C 1.940 178.266 176.300 0.043 0.000 0.995 309 D CA 1.038 55.086 54.000 0.079 0.000 0.846 309 D CB 0.052 40.928 40.800 0.128 0.000 0.941 309 D HN 0.129 nan 8.370 nan 0.000 0.456 310 R N 0.828 121.331 120.500 0.004 0.000 2.092 310 R HA -0.106 4.234 4.340 0.001 0.000 0.231 310 R C 2.392 178.672 176.300 -0.033 0.000 1.119 310 R CA 1.063 57.134 56.100 -0.047 0.000 0.970 310 R CB 0.015 30.240 30.300 -0.124 0.000 0.864 310 R HN 0.018 nan 8.270 nan 0.000 0.440 311 K N 1.182 121.577 120.400 -0.009 0.000 2.001 311 K HA -0.181 4.139 4.320 0.001 0.000 0.208 311 K C 1.992 178.593 176.600 0.000 0.000 1.048 311 K CA 1.986 58.271 56.287 -0.003 0.000 0.932 311 K CB -0.054 32.458 32.500 0.020 0.000 0.715 311 K HN 0.198 nan 8.250 nan 0.000 0.437 312 K N -0.368 120.039 120.400 0.013 0.000 2.280 312 K HA -0.108 4.212 4.320 0.001 0.000 0.202 312 K C 0.820 177.427 176.600 0.011 0.000 1.047 312 K CA 1.894 58.190 56.287 0.014 0.000 0.942 312 K CB -0.142 32.371 32.500 0.023 0.000 0.739 312 K HN 0.177 nan 8.250 nan 0.000 0.457 313 N N 0.233 118.937 118.700 0.007 0.000 2.236 313 N HA 0.177 4.918 4.740 0.001 0.000 0.196 313 N C 1.126 176.624 175.510 -0.020 0.000 1.114 313 N CA -0.237 52.812 53.050 -0.002 0.000 0.859 313 N CB 0.358 38.845 38.487 0.001 0.000 0.982 313 N HN 0.034 nan 8.380 nan 0.000 0.493 314 L N -0.171 121.037 121.223 -0.025 0.000 2.141 314 L HA 0.108 4.449 4.340 0.001 0.000 0.209 314 L C 1.123 177.978 176.870 -0.024 0.000 1.094 314 L CA 0.753 55.574 54.840 -0.033 0.000 0.763 314 L CB -0.398 41.638 42.059 -0.038 0.000 0.908 314 L HN 0.209 nan 8.230 nan 0.000 0.437 324 P HA -0.000 nan 4.420 nan 0.000 0.219 324 P C 0.970 178.187 177.300 -0.139 0.000 1.150 324 P CA 0.549 63.568 63.100 -0.135 0.000 0.814 324 P CB 0.496 32.126 31.700 -0.117 0.000 0.787 325 N N 0.064 118.705 118.700 -0.098 0.000 2.223 325 N HA -0.082 4.658 4.740 0.001 0.000 0.185 325 N C 0.853 176.310 175.510 -0.087 0.000 1.016 325 N CA 0.946 53.947 53.050 -0.082 0.000 0.863 325 N CB -0.357 38.101 38.487 -0.048 0.000 0.983 325 N HN 0.333 nan 8.380 nan 0.000 0.429 329 S N 0.193 115.900 115.700 0.011 0.000 2.585 329 S HA 0.327 4.798 4.470 0.001 0.000 0.273 329 S C 0.783 175.434 174.600 0.085 0.000 1.339 329 S CA 0.496 58.724 58.200 0.047 0.000 1.028 329 S CB 1.235 64.468 63.200 0.055 0.000 0.906 329 S HN 0.356 nan 8.310 nan 0.000 0.528 330 D N 1.552 121.989 120.400 0.062 0.000 2.172 330 D HA -0.128 4.512 4.640 0.001 0.000 0.196 330 D C 1.671 178.010 176.300 0.065 0.000 0.999 330 D CA 1.487 55.524 54.000 0.061 0.000 0.856 330 D CB -0.065 40.761 40.800 0.044 0.000 0.934 330 D HN 0.632 nan 8.370 nan 0.000 0.453 331 K N -0.558 119.883 120.400 0.069 0.000 2.103 331 K HA -0.122 4.198 4.320 0.001 0.000 0.204 331 K C 2.167 178.807 176.600 0.065 0.000 1.052 331 K CA 0.354 56.674 56.287 0.054 0.000 0.945 331 K CB -0.160 32.369 32.500 0.047 0.000 0.722 331 K HN 0.223 nan 8.250 nan 0.000 0.443 332 Y N 1.365 121.664 120.300 -0.002 0.000 2.163 332 Y HA -0.225 4.326 4.550 0.001 0.000 0.288 332 Y C 1.977 177.875 175.900 -0.003 0.000 1.136 332 Y CA 1.171 59.268 58.100 -0.004 0.000 1.147 332 Y CB -0.041 38.414 38.460 -0.009 0.000 0.987 332 Y HN -0.119 nan 8.280 nan 0.000 0.509 333 I N -0.233 120.453 120.570 0.194 0.000 2.264 333 I HA -0.331 3.839 4.170 0.001 0.000 0.248 333 I C 2.559 178.686 176.117 0.017 0.000 1.111 333 I CA 1.562 62.927 61.300 0.109 0.000 1.382 333 I CB -0.984 37.076 38.000 0.100 0.000 1.060 333 I HN 0.106 nan 8.210 nan 0.000 0.418 334 S N -0.274 115.430 115.700 0.007 0.000 2.380 334 S HA -0.175 4.296 4.470 0.001 0.000 0.229 334 S C 1.259 175.825 174.600 -0.057 0.000 1.043 334 S CA 1.771 59.961 58.200 -0.017 0.000 1.038 334 S CB -0.757 62.436 63.200 -0.011 0.000 0.872 334 S HN 0.733 nan 8.310 nan 0.000 0.456 337 K N 0.000 120.371 120.400 -0.049 0.000 2.780 337 K HA 0.000 4.320 4.320 0.001 0.000 0.191 337 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 337 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543