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 1ki8_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSSXAPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSXX XXXXXXXXXX XNAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.408 176.300 0.179 0.000 1.140 46 M CA 0.000 55.332 55.300 0.053 0.000 0.988 46 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 47 P HA 0.564 nan 4.420 nan 0.000 0.269 47 P C 0.282 177.667 177.300 0.142 0.000 1.217 47 P CA 0.426 63.591 63.100 0.110 0.000 0.783 47 P CB 0.704 32.443 31.700 0.065 0.000 0.898 48 T N -0.726 113.862 114.554 0.057 0.000 2.908 48 T HA 0.682 5.032 4.350 0.000 0.000 0.290 48 T C -0.878 173.822 174.700 0.001 0.000 1.034 48 T CA -0.859 61.236 62.100 -0.008 0.000 1.010 48 T CB 1.204 70.016 68.868 -0.093 0.000 1.068 48 T HN 0.263 nan 8.240 nan 0.000 0.481 49 L N 1.725 122.950 121.223 0.004 0.000 2.354 49 L HA 0.762 5.102 4.340 0.000 0.000 0.269 49 L C -1.482 175.400 176.870 0.018 0.000 1.005 49 L CA -1.207 53.643 54.840 0.016 0.000 0.819 49 L CB 1.857 43.940 42.059 0.040 0.000 1.311 49 L HN 0.832 nan 8.230 nan 0.000 0.423 50 L N 4.887 126.120 121.223 0.016 0.000 2.372 50 L HA 0.575 4.915 4.340 0.000 0.000 0.274 50 L C -0.975 175.916 176.870 0.036 0.000 0.988 50 L CA -0.531 54.323 54.840 0.024 0.000 0.833 50 L CB 1.274 43.332 42.059 -0.002 0.000 1.236 50 L HN 0.763 nan 8.230 nan 0.000 0.410 51 R N 3.647 124.195 120.500 0.079 0.000 2.393 51 R HA 0.720 5.060 4.340 0.000 0.000 0.310 51 R C -1.330 175.008 176.300 0.062 0.000 0.968 51 R CA -0.645 55.506 56.100 0.085 0.000 0.867 51 R CB 2.467 32.861 30.300 0.157 0.000 1.124 51 R HN 0.352 nan 8.270 nan 0.000 0.450 52 V N 4.103 124.015 119.914 -0.004 0.000 2.569 52 V HA 0.314 4.435 4.120 0.000 0.000 0.301 52 V C -1.388 174.725 176.094 0.031 0.000 1.044 52 V CA -0.956 61.380 62.300 0.060 0.000 0.874 52 V CB 1.590 33.438 31.823 0.041 0.000 1.002 52 V HN 0.633 nan 8.190 nan 0.000 0.424 53 Y N 4.486 124.932 120.300 0.243 0.000 2.331 53 Y HA 0.626 5.176 4.550 0.000 0.000 0.338 53 Y C 0.245 176.284 175.900 0.232 0.000 0.976 53 Y CA -0.701 57.557 58.100 0.264 0.000 1.137 53 Y CB 1.518 40.116 38.460 0.230 0.000 1.172 53 Y HN 0.464 nan 8.280 nan 0.000 0.478 54 I N 4.252 125.039 120.570 0.362 0.000 2.315 54 I HA 0.253 4.424 4.170 0.000 0.000 0.291 54 I C -0.371 175.914 176.117 0.280 0.000 1.006 54 I CA -0.061 61.414 61.300 0.292 0.000 1.265 54 I CB 0.927 39.086 38.000 0.265 0.000 1.387 54 I HN 0.626 nan 8.210 nan 0.000 0.475 55 D N 3.557 124.086 120.400 0.216 0.000 2.592 55 D HA 0.834 5.474 4.640 0.000 0.000 0.263 55 D C -0.424 175.806 176.300 -0.118 0.000 1.132 55 D CA -0.075 54.001 54.000 0.128 0.000 0.996 55 D CB 2.771 43.715 40.800 0.240 0.000 1.442 55 D HN 0.715 nan 8.370 nan 0.000 0.486 56 G N 0.163 108.628 108.800 -0.559 0.000 2.369 56 G HA2 0.163 4.123 3.960 0.000 0.000 0.307 56 G HA3 0.163 4.123 3.960 0.000 0.000 0.307 56 G C -3.079 171.320 174.900 -0.835 0.000 1.327 56 G CA -0.965 43.530 45.100 -1.008 0.000 0.963 56 G HN 0.343 nan 8.290 nan 0.000 0.590 57 P HA 0.179 nan 4.420 nan 0.000 0.268 57 P C 0.094 177.412 177.300 0.028 0.000 1.208 57 P CA -0.109 62.945 63.100 -0.077 0.000 0.777 57 P CB 0.159 31.895 31.700 0.061 0.000 0.875 58 H N 0.601 119.810 119.070 0.232 0.000 2.679 58 H HA 0.267 4.823 4.556 0.000 0.000 0.369 58 H C 1.145 176.602 175.328 0.215 0.000 1.178 58 H CA -0.009 56.155 56.048 0.193 0.000 1.419 58 H CB -0.407 29.493 29.762 0.230 0.000 1.458 58 H HN 0.777 nan 8.280 nan 0.000 0.605 59 G N 1.169 110.067 108.800 0.163 0.000 2.136 59 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 59 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 59 G C 0.682 175.558 174.900 -0.040 0.000 0.989 59 G CA 0.473 45.642 45.100 0.115 0.000 0.682 59 G HN 0.608 nan 8.290 nan 0.000 0.522 60 M N -0.336 119.116 119.600 -0.246 0.000 2.414 60 M HA 0.334 4.814 4.480 0.000 0.000 0.251 60 M C 1.777 177.783 176.300 -0.490 0.000 1.116 60 M CA 1.110 56.089 55.300 -0.535 0.000 1.056 60 M CB 0.618 32.728 32.600 -0.817 0.000 1.388 60 M HN 1.214 nan 8.290 nan 0.000 0.487 61 G N 1.523 110.150 108.800 -0.287 0.000 2.141 61 G HA2 -0.219 3.741 3.960 0.000 0.000 0.195 61 G HA3 -0.219 3.741 3.960 0.000 0.000 0.195 61 G C 0.618 175.466 174.900 -0.086 0.000 1.012 61 G CA 0.250 45.280 45.100 -0.117 0.000 0.696 61 G HN 0.428 nan 8.290 nan 0.000 0.508 62 K N -0.323 119.959 120.400 -0.197 0.000 2.032 62 K HA -0.107 4.213 4.320 0.000 0.000 0.209 62 K C 2.775 179.452 176.600 0.128 0.000 1.048 62 K CA 1.957 58.236 56.287 -0.015 0.000 0.927 62 K CB -0.330 32.167 32.500 -0.005 0.000 0.712 62 K HN 0.546 nan 8.250 nan 0.000 0.441 63 T N -0.477 114.144 114.554 0.112 0.000 2.904 63 T HA -0.079 4.271 4.350 0.000 0.000 0.267 63 T C 1.994 176.707 174.700 0.023 0.000 1.059 63 T CA 1.624 63.800 62.100 0.127 0.000 1.137 63 T CB -0.353 68.632 68.868 0.194 0.000 0.879 63 T HN 0.072 nan 8.240 nan 0.000 0.467 64 T N 2.361 116.934 114.554 0.032 0.000 2.674 64 T HA -0.105 4.245 4.350 0.000 0.000 0.265 64 T C 2.333 177.022 174.700 -0.019 0.000 1.039 64 T CA 2.268 64.366 62.100 -0.003 0.000 1.150 64 T CB -0.992 67.891 68.868 0.025 0.000 0.864 64 T HN 0.797 nan 8.240 nan 0.000 0.427 65 T N 0.569 115.155 114.554 0.053 0.000 2.881 65 T HA -0.111 4.239 4.350 0.000 0.000 0.270 65 T C 2.046 176.747 174.700 0.001 0.000 1.068 65 T CA 1.582 63.712 62.100 0.050 0.000 1.131 65 T CB -0.966 67.984 68.868 0.136 0.000 0.871 65 T HN 0.342 nan 8.240 nan 0.000 0.479 66 T N 2.373 116.926 114.554 -0.002 0.000 2.701 66 T HA -0.107 4.243 4.350 0.000 0.000 0.263 66 T C 2.185 176.729 174.700 -0.259 0.000 1.040 66 T CA 1.323 63.394 62.100 -0.048 0.000 1.147 66 T CB -0.373 68.524 68.868 0.048 0.000 0.865 66 T HN 0.486 nan 8.240 nan 0.000 0.426 67 Q N 0.700 120.240 119.800 -0.434 0.000 2.050 67 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 67 Q C 2.545 178.408 176.000 -0.228 0.000 0.980 67 Q CA 1.074 56.590 55.803 -0.477 0.000 0.840 67 Q CB -0.548 27.929 28.738 -0.435 0.000 0.898 67 Q HN 0.470 nan 8.270 nan 0.000 0.424 68 L N 0.374 121.511 121.223 -0.143 0.000 2.013 68 L HA -0.232 4.108 4.340 0.000 0.000 0.212 68 L C 2.497 179.318 176.870 -0.082 0.000 1.073 68 L CA 0.854 55.641 54.840 -0.088 0.000 0.753 68 L CB -0.562 41.464 42.059 -0.056 0.000 0.890 68 L HN 0.256 nan 8.230 nan 0.000 0.432 69 L N -0.455 120.719 121.223 -0.082 0.000 2.083 69 L HA -0.160 4.180 4.340 0.000 0.000 0.209 69 L C 2.210 179.040 176.870 -0.066 0.000 1.083 69 L CA 1.492 56.294 54.840 -0.064 0.000 0.752 69 L CB -0.224 41.805 42.059 -0.050 0.000 0.899 69 L HN -0.062 nan 8.230 nan 0.000 0.433 70 V N -0.542 119.317 119.914 -0.091 0.000 3.041 70 V HA -0.043 4.077 4.120 0.000 0.000 0.260 70 V C 2.499 178.554 176.094 -0.064 0.000 1.105 70 V CA 1.029 63.286 62.300 -0.073 0.000 1.125 70 V CB -0.723 31.052 31.823 -0.079 0.000 0.730 70 V HN 0.545 nan 8.190 nan 0.000 0.479 71 A N -0.484 122.293 122.820 -0.073 0.000 2.119 71 A HA 0.100 4.420 4.320 0.000 0.000 0.216 71 A C 0.977 178.535 177.584 -0.043 0.000 1.152 71 A CA 0.407 52.410 52.037 -0.056 0.000 0.708 71 A CB -0.284 18.681 19.000 -0.059 0.000 0.805 71 A HN 0.391 nan 8.150 nan 0.000 0.460 72 L N 0.367 121.564 121.223 -0.043 0.000 2.477 72 L HA 0.497 4.837 4.340 0.000 0.000 0.272 72 L C 0.747 177.598 176.870 -0.031 0.000 1.157 72 L CA 1.091 55.910 54.840 -0.035 0.000 0.889 72 L CB 0.318 42.355 42.059 -0.036 0.000 1.158 72 L HN 0.349 nan 8.230 nan 0.000 0.473 78 I N -0.906 119.640 120.570 -0.040 0.000 2.707 78 I HA 0.742 4.912 4.170 0.000 0.000 0.309 78 I C -0.105 175.980 176.117 -0.053 0.000 1.001 78 I CA -1.044 60.228 61.300 -0.048 0.000 1.129 78 I CB 1.766 39.743 38.000 -0.039 0.000 1.308 78 I HN 0.313 nan 8.210 nan 0.000 0.466 79 V N 3.006 122.875 119.914 -0.075 0.000 2.777 79 V HA 0.294 4.414 4.120 0.000 0.000 0.306 79 V C -1.472 174.565 176.094 -0.096 0.000 1.112 79 V CA -0.652 61.595 62.300 -0.088 0.000 0.917 79 V CB 1.840 33.579 31.823 -0.140 0.000 1.018 79 V HN 0.636 nan 8.190 nan 0.000 0.426 80 Y N 4.713 124.900 120.300 -0.188 0.000 2.320 80 Y HA 0.702 5.252 4.550 0.000 0.000 0.334 80 Y C -0.409 175.336 175.900 -0.259 0.000 1.055 80 Y CA -0.924 57.058 58.100 -0.197 0.000 1.143 80 Y CB 1.790 40.185 38.460 -0.107 0.000 1.193 80 Y HN 0.356 nan 8.280 nan 0.000 0.477 81 V N 9.681 129.082 119.914 -0.855 0.000 2.284 81 V HA 0.321 4.441 4.120 0.000 0.000 0.274 81 V C -2.056 173.404 176.094 -1.057 0.000 1.023 81 V CA -1.797 59.929 62.300 -0.957 0.000 0.808 81 V CB 0.694 31.846 31.823 -1.118 0.000 1.035 81 V HN 0.722 nan 8.190 nan 0.000 0.445 82 P HA 0.152 nan 4.420 nan 0.000 0.275 82 P C -0.149 177.053 177.300 -0.163 0.000 1.270 82 P CA -0.327 62.405 63.100 -0.613 0.000 0.791 82 P CB 1.220 32.758 31.700 -0.270 0.000 1.089 83 E N 0.462 120.646 120.200 -0.027 0.000 2.354 83 E HA 0.136 4.486 4.350 0.000 0.000 0.269 83 E C -1.840 174.560 176.600 -0.335 0.000 1.036 83 E CA -1.602 54.759 56.400 -0.065 0.000 0.876 83 E CB 0.030 29.743 29.700 0.022 0.000 1.009 83 E HN 0.296 nan 8.360 nan 0.000 0.416 84 P HA 0.029 nan 4.420 nan 0.000 0.225 84 P C 0.305 177.015 177.300 -0.983 0.000 1.768 84 P CA 0.022 62.677 63.100 -0.742 0.000 0.943 84 P CB -0.027 31.246 31.700 -0.712 0.000 1.936 85 M N 0.549 119.770 119.600 -0.631 0.000 2.195 85 M HA -0.153 4.327 4.480 0.000 0.000 0.260 85 M C 1.517 177.772 176.300 -0.075 0.000 1.066 85 M CA 2.151 57.307 55.300 -0.240 0.000 1.089 85 M CB -1.323 31.260 32.600 -0.028 0.000 1.377 85 M HN -0.032 nan 8.290 nan 0.000 0.411 86 T N -1.141 113.337 114.554 -0.127 0.000 2.857 86 T HA -0.148 4.202 4.350 0.000 0.000 0.266 86 T C 1.465 176.130 174.700 -0.057 0.000 1.048 86 T CA 1.419 63.478 62.100 -0.069 0.000 1.139 86 T CB -0.501 68.315 68.868 -0.086 0.000 0.874 86 T HN 0.515 nan 8.240 nan 0.000 0.455 87 Y N 0.531 120.716 120.300 -0.192 0.000 2.181 87 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 87 Y C 1.915 177.887 175.900 0.120 0.000 1.146 87 Y CA 1.271 59.313 58.100 -0.097 0.000 1.164 87 Y CB -0.228 38.121 38.460 -0.185 0.000 0.982 87 Y HN 0.238 nan 8.280 nan 0.000 0.515 88 W N 0.299 121.644 121.300 0.075 0.000 2.436 88 W HA -0.050 4.610 4.660 0.000 0.000 0.284 88 W C 2.112 178.609 176.519 -0.037 0.000 1.225 88 W CA 0.704 58.070 57.345 0.035 0.000 1.271 88 W CB -0.760 28.755 29.460 0.092 0.000 1.114 88 W HN 0.084 nan 8.180 nan 0.000 0.559 89 R N -0.548 120.058 120.500 0.178 0.000 2.140 89 R HA 0.057 4.397 4.340 0.000 0.000 0.213 89 R C 1.847 178.152 176.300 0.007 0.000 1.059 89 R CA 1.234 57.384 56.100 0.084 0.000 1.000 89 R CB -0.617 29.724 30.300 0.069 0.000 0.910 89 R HN 0.269 nan 8.270 nan 0.000 0.455 90 V N -1.290 118.597 119.914 -0.045 0.000 3.154 90 V HA 0.094 4.214 4.120 0.000 0.000 0.221 90 V C 1.545 177.544 176.094 -0.157 0.000 1.504 90 V CA 0.074 62.325 62.300 -0.081 0.000 1.243 90 V CB -0.120 31.673 31.823 -0.050 0.000 1.115 90 V HN 0.035 nan 8.190 nan 0.000 0.481 91 L N 1.420 122.505 121.223 -0.230 0.000 2.005 91 L HA 0.131 4.471 4.340 0.000 0.000 0.207 91 L C 2.603 179.150 176.870 -0.538 0.000 1.072 91 L CA 2.258 56.913 54.840 -0.308 0.000 0.744 91 L CB -1.136 40.812 42.059 -0.184 0.000 0.895 91 L HN 0.528 nan 8.230 nan 0.000 0.433 92 G N -1.042 107.078 108.800 -1.133 0.000 2.492 92 G HA2 0.393 4.353 3.960 0.000 0.000 0.214 92 G HA3 0.393 4.353 3.960 0.000 0.000 0.214 92 G C 0.398 175.108 174.900 -0.317 0.000 1.147 92 G CA 0.719 45.238 45.100 -0.969 0.000 0.809 92 G HN 0.463 nan 8.290 nan 0.000 0.533 93 A N -1.047 121.628 122.820 -0.242 0.000 2.586 93 A HA 0.669 4.989 4.320 0.000 0.000 0.290 93 A C -0.731 176.812 177.584 -0.069 0.000 1.086 93 A CA -0.077 51.904 52.037 -0.094 0.000 0.665 93 A CB 0.667 19.646 19.000 -0.034 0.000 1.279 93 A HN 0.534 nan 8.150 nan 0.000 0.423 94 S N 0.954 116.634 115.700 -0.034 0.000 2.452 94 S HA 0.451 4.922 4.470 0.000 0.000 0.284 94 S C -0.154 174.448 174.600 0.004 0.000 1.171 94 S CA 0.067 58.257 58.200 -0.017 0.000 1.064 94 S CB -0.131 63.061 63.200 -0.013 0.000 0.967 94 S HN 0.742 nan 8.310 nan 0.000 0.484 95 E N 3.094 123.306 120.200 0.020 0.000 2.183 95 E HA -0.167 4.183 4.350 0.000 0.000 0.196 95 E C 0.815 177.436 176.600 0.034 0.000 1.364 95 E CA 1.006 57.428 56.400 0.037 0.000 0.700 95 E CB -2.463 27.252 29.700 0.025 0.000 1.106 95 E HN 0.803 nan 8.360 nan 0.000 0.347 96 T N -0.348 114.229 114.554 0.039 0.000 2.759 96 T HA -0.115 4.235 4.350 0.000 0.000 0.269 96 T C 2.028 176.707 174.700 -0.036 0.000 1.042 96 T CA 1.393 63.490 62.100 -0.004 0.000 1.140 96 T CB 0.012 68.872 68.868 -0.013 0.000 0.864 96 T HN 0.372 nan 8.240 nan 0.000 0.455 97 I N 1.241 121.809 120.570 -0.003 0.000 2.286 97 I HA -0.097 4.074 4.170 0.000 0.000 0.245 97 I C 2.955 179.160 176.117 0.147 0.000 1.104 97 I CA 0.921 62.240 61.300 0.032 0.000 1.397 97 I CB -0.488 37.550 38.000 0.063 0.000 1.072 97 I HN 0.185 nan 8.210 nan 0.000 0.417 98 A N 1.028 123.904 122.820 0.094 0.000 1.933 98 A HA -0.268 4.053 4.320 0.000 0.000 0.218 98 A C 2.092 179.727 177.584 0.084 0.000 1.175 98 A CA 2.247 54.338 52.037 0.089 0.000 0.628 98 A CB -0.791 18.234 19.000 0.042 0.000 0.814 98 A HN 0.463 nan 8.150 nan 0.000 0.444 99 N N 0.379 119.105 118.700 0.043 0.000 2.084 99 N HA -0.118 4.623 4.740 0.000 0.000 0.190 99 N C 1.501 177.011 175.510 -0.000 0.000 1.030 99 N CA 1.902 54.963 53.050 0.018 0.000 0.849 99 N CB -0.431 38.056 38.487 -0.000 0.000 1.012 99 N HN 0.529 nan 8.380 nan 0.000 0.423 100 I N -0.541 120.002 120.570 -0.045 0.000 2.127 100 I HA -0.315 3.855 4.170 0.000 0.000 0.241 100 I C 1.570 177.568 176.117 -0.198 0.000 1.075 100 I CA 1.256 62.456 61.300 -0.168 0.000 1.334 100 I CB -0.402 37.404 38.000 -0.324 0.000 1.040 100 I HN 0.166 nan 8.210 nan 0.000 0.405 101 Y N 0.511 120.794 120.300 -0.029 0.000 2.352 101 Y HA -0.180 4.370 4.550 0.000 0.000 0.292 101 Y C 2.784 178.699 175.900 0.025 0.000 1.136 101 Y CA 1.401 59.499 58.100 -0.003 0.000 1.227 101 Y CB -0.758 37.688 38.460 -0.022 0.000 0.991 101 Y HN 0.120 nan 8.280 nan 0.000 0.545 102 T N -1.334 113.297 114.554 0.129 0.000 2.809 102 T HA -0.132 4.219 4.350 0.000 0.000 0.260 102 T C 1.970 176.735 174.700 0.107 0.000 1.039 102 T CA 1.817 63.971 62.100 0.090 0.000 1.141 102 T CB -0.471 68.423 68.868 0.043 0.000 0.869 102 T HN 0.297 nan 8.240 nan 0.000 0.437 103 T N 1.853 116.440 114.554 0.055 0.000 2.684 103 T HA -0.167 4.183 4.350 0.000 0.000 0.267 103 T C 2.118 176.842 174.700 0.039 0.000 1.036 103 T CA 1.588 63.710 62.100 0.037 0.000 1.148 103 T CB -0.355 68.516 68.868 0.005 0.000 0.863 103 T HN 0.289 nan 8.240 nan 0.000 0.436 104 Q N 0.369 120.181 119.800 0.020 0.000 2.135 104 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 104 Q C 1.901 177.931 176.000 0.051 0.000 0.981 104 Q CA 2.063 57.872 55.803 0.011 0.000 0.856 104 Q CB -0.464 28.260 28.738 -0.025 0.000 0.902 104 Q HN 0.784 nan 8.270 nan 0.000 0.425 105 H N -0.268 118.811 119.070 0.015 0.000 2.321 105 H HA -0.016 4.540 4.556 0.000 0.000 0.300 105 H C 1.756 177.092 175.328 0.014 0.000 1.087 105 H CA 2.113 58.177 56.048 0.026 0.000 1.319 105 H CB 0.143 29.931 29.762 0.043 0.000 1.379 105 H HN 0.213 nan 8.280 nan 0.000 0.501 106 R N -0.025 120.549 120.500 0.123 0.000 2.096 106 R HA -0.099 4.241 4.340 0.000 0.000 0.235 106 R C 2.538 178.825 176.300 -0.022 0.000 1.127 106 R CA 1.290 57.422 56.100 0.054 0.000 0.968 106 R CB -0.501 29.848 30.300 0.082 0.000 0.861 106 R HN 0.381 nan 8.270 nan 0.000 0.440 107 L N 1.392 122.605 121.223 -0.017 0.000 1.994 107 L HA -0.189 4.151 4.340 0.000 0.000 0.208 107 L C 1.512 178.344 176.870 -0.065 0.000 1.071 107 L CA 1.810 56.631 54.840 -0.031 0.000 0.745 107 L CB -0.273 41.773 42.059 -0.022 0.000 0.892 107 L HN 0.037 nan 8.230 nan 0.000 0.431 108 D N -0.519 119.823 120.400 -0.095 0.000 2.092 108 D HA -0.260 4.380 4.640 0.000 0.000 0.193 108 D C 2.168 178.371 176.300 -0.162 0.000 0.994 108 D CA 1.349 55.272 54.000 -0.128 0.000 0.828 108 D CB -0.240 40.471 40.800 -0.149 0.000 0.963 108 D HN 0.308 nan 8.370 nan 0.000 0.450 109 Q N -0.253 119.394 119.800 -0.255 0.000 2.226 109 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 109 Q C 1.046 176.988 176.000 -0.097 0.000 0.975 109 Q CA 1.487 57.168 55.803 -0.204 0.000 0.866 109 Q CB -0.233 28.357 28.738 -0.246 0.000 0.915 109 Q HN 0.389 nan 8.270 nan 0.000 0.440 110 G N -0.656 108.099 108.800 -0.076 0.000 2.140 110 G HA2 -0.242 3.718 3.960 0.000 0.000 0.211 110 G HA3 -0.242 3.718 3.960 0.000 0.000 0.211 110 G C 0.396 175.282 174.900 -0.023 0.000 1.013 110 G CA 0.398 45.473 45.100 -0.042 0.000 0.705 110 G HN 0.478 nan 8.290 nan 0.000 0.508 111 E N -0.926 119.264 120.200 -0.016 0.000 2.140 111 E HA 0.273 4.623 4.350 0.000 0.000 0.191 111 E C 1.343 177.947 176.600 0.006 0.000 0.973 111 E CA 0.292 56.695 56.400 0.004 0.000 0.829 111 E CB 0.887 30.602 29.700 0.024 0.000 0.781 111 E HN 0.617 nan 8.360 nan 0.000 0.466 112 I N 1.155 121.728 120.570 0.004 0.000 2.822 112 I HA 0.105 4.275 4.170 0.000 0.000 0.312 112 I C -0.128 175.988 176.117 -0.001 0.000 1.011 112 I CA -0.668 60.636 61.300 0.006 0.000 1.105 112 I CB 1.688 39.696 38.000 0.012 0.000 1.291 112 I HN -0.003 nan 8.210 nan 0.000 0.474 113 S N 3.785 119.486 115.700 0.001 0.000 2.593 113 S HA 0.507 4.977 4.470 0.000 0.000 0.297 113 S C 0.878 175.478 174.600 0.000 0.000 1.112 113 S CA -0.116 58.083 58.200 -0.001 0.000 1.043 113 S CB 1.764 64.965 63.200 0.001 0.000 1.054 113 S HN 0.819 nan 8.310 nan 0.000 0.516 114 A N 2.632 125.450 122.820 -0.002 0.000 1.923 114 A HA -0.115 4.205 4.320 0.000 0.000 0.222 114 A C 2.119 179.708 177.584 0.008 0.000 1.258 114 A CA 2.493 54.531 52.037 0.001 0.000 0.670 114 A CB -1.902 17.099 19.000 0.002 0.000 0.834 114 A HN 1.354 nan 8.150 nan 0.000 0.470 115 G N -1.695 107.111 108.800 0.009 0.000 2.511 115 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 115 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 115 G C 1.100 176.007 174.900 0.011 0.000 1.133 115 G CA 1.107 46.213 45.100 0.011 0.000 0.792 115 G HN 0.466 nan 8.290 nan 0.000 0.539 116 D N 0.869 121.275 120.400 0.009 0.000 2.144 116 D HA 0.038 4.678 4.640 0.000 0.000 0.200 116 D C 2.734 179.041 176.300 0.013 0.000 0.978 116 D CA 1.065 55.072 54.000 0.010 0.000 0.833 116 D CB -0.105 40.701 40.800 0.009 0.000 0.961 116 D HN 0.287 nan 8.370 nan 0.000 0.470 117 A N 0.651 123.478 122.820 0.011 0.000 1.898 117 A HA 0.122 4.442 4.320 0.000 0.000 0.214 117 A C 2.258 179.853 177.584 0.018 0.000 1.183 117 A CA 1.623 53.667 52.037 0.011 0.000 0.622 117 A CB -0.595 18.408 19.000 0.005 0.000 0.824 117 A HN 0.195 nan 8.150 nan 0.000 0.444 118 A N -0.688 122.145 122.820 0.022 0.000 1.933 118 A HA -0.039 4.281 4.320 0.000 0.000 0.218 118 A C 2.252 179.857 177.584 0.034 0.000 1.175 118 A CA 1.743 53.800 52.037 0.034 0.000 0.628 118 A CB -0.935 18.084 19.000 0.031 0.000 0.814 118 A HN 0.564 nan 8.150 nan 0.000 0.444 119 V N -0.490 119.439 119.914 0.025 0.000 2.515 119 V HA -0.152 3.968 4.120 0.000 0.000 0.250 119 V C 2.399 178.513 176.094 0.032 0.000 1.058 119 V CA 2.015 64.330 62.300 0.025 0.000 1.064 119 V CB -0.065 31.768 31.823 0.017 0.000 0.675 119 V HN 0.359 nan 8.190 nan 0.000 0.461 120 V N -0.837 119.094 119.914 0.027 0.000 2.446 120 V HA -0.156 3.964 4.120 0.000 0.000 0.244 120 V C 2.462 178.572 176.094 0.028 0.000 1.039 120 V CA 1.579 63.894 62.300 0.024 0.000 1.045 120 V CB -0.470 31.361 31.823 0.015 0.000 0.681 120 V HN 0.373 nan 8.190 nan 0.000 0.459 121 M N 0.207 119.825 119.600 0.029 0.000 2.108 121 M HA -0.157 4.323 4.480 0.000 0.000 0.261 121 M C 2.265 178.619 176.300 0.090 0.000 1.066 121 M CA 2.024 57.345 55.300 0.034 0.000 1.107 121 M CB -1.565 31.058 32.600 0.038 0.000 1.356 121 M HN 0.404 nan 8.290 nan 0.000 0.406 122 T N 0.177 114.809 114.554 0.130 0.000 2.777 122 T HA -0.070 4.281 4.350 0.000 0.000 0.266 122 T C 2.055 176.896 174.700 0.234 0.000 1.040 122 T CA 1.701 63.946 62.100 0.240 0.000 1.141 122 T CB -0.139 68.806 68.868 0.128 0.000 0.868 122 T HN 0.356 nan 8.240 nan 0.000 0.444 123 S N 1.244 117.020 115.700 0.127 0.000 2.406 123 S HA 0.106 4.577 4.470 0.000 0.000 0.228 123 S C 2.550 177.199 174.600 0.081 0.000 1.020 123 S CA 0.726 58.990 58.200 0.106 0.000 0.965 123 S CB -0.382 62.859 63.200 0.068 0.000 0.798 123 S HN 0.572 nan 8.310 nan 0.000 0.488 124 A N 1.385 124.232 122.820 0.044 0.000 1.898 124 A HA -0.080 4.240 4.320 0.000 0.000 0.216 124 A C 2.128 179.684 177.584 -0.047 0.000 1.181 124 A CA 1.002 53.032 52.037 -0.010 0.000 0.620 124 A CB -0.457 18.515 19.000 -0.046 0.000 0.819 124 A HN 0.290 nan 8.150 nan 0.000 0.442 125 Q N -0.370 119.411 119.800 -0.032 0.000 2.226 125 Q HA -0.081 4.260 4.340 0.000 0.000 0.204 125 Q C 2.053 177.955 176.000 -0.164 0.000 0.975 125 Q CA 0.823 56.540 55.803 -0.145 0.000 0.866 125 Q CB -0.343 28.287 28.738 -0.180 0.000 0.915 125 Q HN 0.641 nan 8.270 nan 0.000 0.440 126 I N 0.407 120.985 120.570 0.013 0.000 2.252 126 I HA -0.203 3.967 4.170 0.000 0.000 0.245 126 I C 1.913 178.094 176.117 0.106 0.000 1.102 126 I CA 1.354 62.702 61.300 0.081 0.000 1.385 126 I CB -1.215 36.897 38.000 0.187 0.000 1.064 126 I HN 0.169 nan 8.210 nan 0.000 0.414 127 T N 1.019 115.654 114.554 0.134 0.000 2.746 127 T HA -0.140 4.210 4.350 0.000 0.000 0.267 127 T C 1.975 176.875 174.700 0.334 0.000 1.039 127 T CA 1.094 63.354 62.100 0.267 0.000 1.142 127 T CB -0.103 68.877 68.868 0.188 0.000 0.866 127 T HN 0.119 nan 8.240 nan 0.000 0.444 128 M N 1.173 120.816 119.600 0.073 0.000 2.159 128 M HA 0.031 4.511 4.480 0.000 0.000 0.263 128 M C 2.705 179.192 176.300 0.312 0.000 1.063 128 M CA 1.453 56.718 55.300 -0.059 0.000 1.110 128 M CB -1.610 30.719 32.600 -0.452 0.000 1.374 128 M HN 0.413 nan 8.290 nan 0.000 0.411 129 G N -0.852 108.033 108.800 0.141 0.000 2.623 129 G HA2 -0.092 3.869 3.960 0.000 0.000 0.214 129 G HA3 -0.092 3.869 3.960 0.000 0.000 0.214 129 G C 1.570 176.612 174.900 0.237 0.000 1.138 129 G CA 0.051 45.257 45.100 0.177 0.000 0.794 129 G HN 0.245 nan 8.290 nan 0.000 0.535 130 M N 1.473 121.166 119.600 0.154 0.000 2.151 130 M HA -0.109 4.371 4.480 0.000 0.000 0.256 130 M C -0.485 175.753 176.300 -0.103 0.000 1.072 130 M CA 1.957 57.257 55.300 -0.000 0.000 1.090 130 M CB -1.296 31.262 32.600 -0.070 0.000 1.294 130 M HN 0.063 nan 8.290 nan 0.000 0.415 131 P HA -0.148 nan 4.420 nan 0.000 0.218 131 P C 1.023 178.317 177.300 -0.009 0.000 1.148 131 P CA 1.457 64.405 63.100 -0.253 0.000 0.822 131 P CB -0.383 31.073 31.700 -0.407 0.000 0.784 132 Y N -0.067 120.303 120.300 0.118 0.000 2.163 132 Y HA -0.129 4.422 4.550 0.000 0.000 0.288 132 Y C 2.665 178.574 175.900 0.016 0.000 1.136 132 Y CA 1.502 59.659 58.100 0.095 0.000 1.147 132 Y CB -1.329 37.178 38.460 0.077 0.000 0.987 132 Y HN -0.105 nan 8.280 nan 0.000 0.509 133 A N -0.136 122.775 122.820 0.153 0.000 1.898 133 A HA -0.158 4.163 4.320 0.000 0.000 0.216 133 A C 2.293 179.904 177.584 0.044 0.000 1.181 133 A CA 2.139 54.217 52.037 0.068 0.000 0.620 133 A CB -1.365 17.671 19.000 0.060 0.000 0.819 133 A HN 0.319 nan 8.150 nan 0.000 0.442 134 V N -2.309 117.624 119.914 0.032 0.000 2.358 134 V HA -0.168 3.953 4.120 0.000 0.000 0.246 134 V C 2.297 178.423 176.094 0.053 0.000 1.047 134 V CA 2.420 64.736 62.300 0.026 0.000 1.035 134 V CB -2.001 29.820 31.823 -0.003 0.000 0.658 134 V HN 0.430 nan 8.190 nan 0.000 0.452 135 T N 0.479 115.081 114.554 0.081 0.000 2.746 135 T HA -0.228 4.122 4.350 0.000 0.000 0.267 135 T C 1.657 176.416 174.700 0.099 0.000 1.039 135 T CA 2.174 64.345 62.100 0.118 0.000 1.142 135 T CB -0.509 68.453 68.868 0.157 0.000 0.866 135 T HN 0.705 nan 8.240 nan 0.000 0.444 136 D N 1.067 121.501 120.400 0.057 0.000 2.117 136 D HA -0.023 4.617 4.640 0.000 0.000 0.197 136 D C 2.234 178.559 176.300 0.041 0.000 0.987 136 D CA 1.074 55.089 54.000 0.026 0.000 0.829 136 D CB -0.250 40.526 40.800 -0.041 0.000 0.961 136 D HN 0.347 nan 8.370 nan 0.000 0.460 137 A N -0.322 122.520 122.820 0.037 0.000 1.972 137 A HA -0.080 4.240 4.320 0.000 0.000 0.219 137 A C 2.313 179.918 177.584 0.036 0.000 1.169 137 A CA 1.238 53.293 52.037 0.031 0.000 0.635 137 A CB -0.450 18.565 19.000 0.026 0.000 0.810 137 A HN 0.249 nan 8.150 nan 0.000 0.446 138 V N -0.448 119.501 119.914 0.058 0.000 2.649 138 V HA -0.077 4.043 4.120 0.000 0.000 0.248 138 V C 2.357 178.522 176.094 0.119 0.000 1.054 138 V CA 0.951 63.294 62.300 0.072 0.000 1.073 138 V CB -0.345 31.532 31.823 0.090 0.000 0.699 138 V HN 0.464 nan 8.190 nan 0.000 0.463 139 L N 0.766 122.074 121.223 0.141 0.000 2.005 139 L HA -0.025 4.315 4.340 0.000 0.000 0.207 139 L C 2.740 179.699 176.870 0.149 0.000 1.072 139 L CA 2.330 57.288 54.840 0.196 0.000 0.744 139 L CB -1.660 40.511 42.059 0.187 0.000 0.895 139 L HN 0.324 nan 8.230 nan 0.000 0.433 140 A N 1.048 123.920 122.820 0.085 0.000 1.935 140 A HA -0.237 4.083 4.320 0.000 0.000 0.224 140 A C -0.302 177.295 177.584 0.022 0.000 1.324 140 A CA 2.664 54.733 52.037 0.052 0.000 0.686 140 A CB -2.376 16.640 19.000 0.027 0.000 0.837 140 A HN 0.489 nan 8.150 nan 0.000 0.481 141 P HA -0.029 nan 4.420 nan 0.000 0.245 141 P C 0.345 177.555 177.300 -0.151 0.000 1.212 141 P CA 0.893 63.923 63.100 -0.116 0.000 0.774 141 P CB -0.128 31.457 31.700 -0.192 0.000 0.999 142 H N -0.826 118.273 119.070 0.049 0.000 2.654 142 H HA 0.234 4.790 4.556 0.000 0.000 0.264 142 H C 0.674 176.041 175.328 0.065 0.000 0.954 142 H CA -0.251 55.829 56.048 0.052 0.000 1.199 142 H CB 0.373 30.166 29.762 0.052 0.000 1.446 142 H HN 0.138 nan 8.280 nan 0.000 0.516 143 I N 1.330 122.003 120.570 0.172 0.000 2.416 143 I HA 0.222 4.393 4.170 0.000 0.000 0.288 143 I C 1.243 177.431 176.117 0.118 0.000 1.051 143 I CA 0.213 61.598 61.300 0.142 0.000 1.375 143 I CB 1.403 39.480 38.000 0.127 0.000 1.407 143 I HN 0.066 nan 8.210 nan 0.000 0.516 144 G N 3.793 112.673 108.800 0.134 0.000 2.990 144 G HA2 0.639 4.599 3.960 0.000 0.000 0.208 144 G HA3 0.639 4.599 3.960 0.000 0.000 0.208 144 G C -0.008 174.979 174.900 0.145 0.000 1.334 144 G CA -0.602 44.579 45.100 0.135 0.000 1.024 144 G HN 0.788 nan 8.290 nan 0.000 0.574 145 G N -0.792 108.113 108.800 0.174 0.000 2.614 145 G HA2 0.402 4.362 3.960 0.000 0.000 0.239 145 G HA3 0.402 4.362 3.960 0.000 0.000 0.239 145 G C -0.008 174.979 174.900 0.146 0.000 1.240 145 G CA -0.269 44.931 45.100 0.166 0.000 0.842 145 G HN 0.525 nan 8.290 nan 0.000 0.584 146 E N -0.185 120.080 120.200 0.108 0.000 2.392 146 E HA 0.311 4.662 4.350 0.000 0.000 0.264 146 E C 0.805 177.413 176.600 0.013 0.000 1.024 146 E CA 0.245 56.687 56.400 0.071 0.000 0.903 146 E CB 1.419 31.183 29.700 0.107 0.000 0.963 146 E HN 0.455 nan 8.360 nan 0.000 0.432 147 A N 2.586 125.359 122.820 -0.078 0.000 1.993 147 A HA 0.516 4.836 4.320 0.000 0.000 0.202 147 A C 0.855 178.409 177.584 -0.052 0.000 1.461 147 A CA 0.925 52.875 52.037 -0.145 0.000 0.824 147 A CB 0.354 19.117 19.000 -0.395 0.000 1.024 147 A HN 0.808 nan 8.150 nan 0.000 0.507 148 G N -2.146 106.633 108.800 -0.036 0.000 2.373 148 G HA2 0.271 4.231 3.960 0.000 0.000 0.634 148 G HA3 0.271 4.231 3.960 0.000 0.000 0.634 148 G C 0.150 175.040 174.900 -0.017 0.000 1.267 148 G CA 0.290 45.383 45.100 -0.013 0.000 1.008 148 G HN 0.853 nan 8.290 nan 0.000 0.497 149 S N -1.829 113.864 115.700 -0.010 0.000 3.718 149 S HA 0.744 5.214 4.470 0.000 0.000 0.238 149 S C 0.717 175.312 174.600 -0.010 0.000 1.136 149 S CA 1.917 60.108 58.200 -0.014 0.000 0.950 149 S CB 0.001 63.190 63.200 -0.018 0.000 1.096 149 S HN 2.513 nan 8.310 nan 0.000 0.467 153 P HA 0.401 nan 4.420 nan 0.000 0.273 153 P C -2.559 174.735 177.300 -0.010 0.000 1.258 153 P CA -0.616 62.482 63.100 -0.004 0.000 0.802 153 P CB -0.363 31.339 31.700 0.004 0.000 1.040 154 P HA 0.176 nan 4.420 nan 0.000 0.275 154 P C -2.220 175.072 177.300 -0.012 0.000 1.227 154 P CA -0.932 62.160 63.100 -0.013 0.000 0.781 154 P CB -0.711 30.982 31.700 -0.012 0.000 0.906 155 P HA 0.063 nan 4.420 nan 0.000 0.274 155 P C 0.141 177.434 177.300 -0.011 0.000 1.231 155 P CA -0.135 62.956 63.100 -0.015 0.000 0.790 155 P CB 0.907 32.597 31.700 -0.018 0.000 0.951 156 A N 2.263 125.080 122.820 -0.005 0.000 1.969 156 A HA -0.006 4.315 4.320 0.000 0.000 0.218 156 A C 0.893 178.468 177.584 -0.016 0.000 1.169 156 A CA 1.342 53.375 52.037 -0.005 0.000 0.635 156 A CB -0.551 18.451 19.000 0.004 0.000 0.810 156 A HN 0.528 nan 8.150 nan 0.000 0.445 157 L N -1.408 119.803 121.223 -0.019 0.000 2.445 157 L HA 0.574 4.914 4.340 0.000 0.000 0.262 157 L C -1.268 175.582 176.870 -0.034 0.000 0.974 157 L CA 0.069 54.890 54.840 -0.033 0.000 0.822 157 L CB 2.365 44.399 42.059 -0.041 0.000 1.339 157 L HN -0.039 nan 8.230 nan 0.000 0.409 158 T N 5.451 119.977 114.554 -0.047 0.000 2.809 158 T HA 0.555 4.905 4.350 0.000 0.000 0.284 158 T C -0.596 174.053 174.700 -0.085 0.000 0.992 158 T CA -0.305 61.766 62.100 -0.049 0.000 0.957 158 T CB 0.956 69.798 68.868 -0.042 0.000 0.942 158 T HN 0.422 nan 8.240 nan 0.000 0.439 159 L N 4.557 125.718 121.223 -0.103 0.000 2.265 159 L HA 0.511 4.851 4.340 0.000 0.000 0.289 159 L C -0.604 176.139 176.870 -0.211 0.000 1.033 159 L CA -0.961 53.737 54.840 -0.237 0.000 0.814 159 L CB 0.950 42.833 42.059 -0.293 0.000 1.203 159 L HN 0.461 nan 8.230 nan 0.000 0.423 160 I N 4.196 124.637 120.570 -0.215 0.000 2.328 160 I HA 0.301 4.471 4.170 0.000 0.000 0.287 160 I C -0.179 175.871 176.117 -0.113 0.000 1.012 160 I CA -0.256 61.010 61.300 -0.056 0.000 1.195 160 I CB 0.848 38.886 38.000 0.063 0.000 1.350 160 I HN 0.297 nan 8.210 nan 0.000 0.464 161 F N 3.750 123.604 119.950 -0.161 0.000 2.399 161 F HA 0.280 4.807 4.527 0.000 0.000 0.334 161 F C 0.987 176.827 175.800 0.066 0.000 1.097 161 F CA -0.449 57.458 58.000 -0.155 0.000 1.076 161 F CB 1.076 39.935 39.000 -0.235 0.000 1.162 161 F HN 0.345 nan 8.300 nan 0.000 0.495 162 D N 4.882 125.436 120.400 0.257 0.000 2.428 162 D HA 0.321 4.961 4.640 0.000 0.000 0.221 162 D C -0.100 176.483 176.300 0.472 0.000 1.123 162 D CA 0.197 54.396 54.000 0.332 0.000 0.869 162 D CB 0.201 41.149 40.800 0.245 0.000 1.032 162 D HN 0.563 nan 8.370 nan 0.000 0.506 163 R N 1.069 121.843 120.500 0.457 0.000 4.015 163 R HA -0.224 4.116 4.340 0.000 0.000 0.436 163 R C -0.688 175.937 176.300 0.542 0.000 0.243 163 R CA -0.064 56.292 56.100 0.427 0.000 1.380 163 R CB -0.852 29.621 30.300 0.289 0.000 1.148 163 R HN 0.698 nan 8.270 nan 0.000 0.490 164 H N -0.089 119.094 119.070 0.189 0.000 2.894 164 H HA 0.353 4.909 4.556 0.000 0.000 0.368 164 H C -2.047 173.228 175.328 -0.088 0.000 1.181 164 H CA -1.861 54.204 56.048 0.028 0.000 1.146 164 H CB 2.276 31.892 29.762 -0.244 0.000 1.839 164 H HN 0.155 nan 8.280 nan 0.000 0.557 165 P HA -0.190 nan 4.420 nan 0.000 0.217 165 P C 1.235 178.529 177.300 -0.010 0.000 1.151 165 P CA 2.165 65.159 63.100 -0.175 0.000 0.849 165 P CB -0.110 31.410 31.700 -0.300 0.000 0.787 166 I N -3.802 116.900 120.570 0.220 0.000 2.756 166 I HA -0.088 4.082 4.170 0.000 0.000 0.262 166 I C 1.983 178.113 176.117 0.023 0.000 1.225 166 I CA 1.310 62.662 61.300 0.087 0.000 1.472 166 I CB -1.476 36.550 38.000 0.044 0.000 1.094 166 I HN -0.198 nan 8.210 nan 0.000 0.454 167 A N 1.352 124.208 122.820 0.060 0.000 1.877 167 A HA 0.085 4.405 4.320 0.000 0.000 0.216 167 A C 2.549 180.172 177.584 0.065 0.000 1.186 167 A CA 1.932 54.051 52.037 0.137 0.000 0.620 167 A CB -1.137 17.964 19.000 0.169 0.000 0.822 167 A HN 0.563 nan 8.150 nan 0.000 0.443 168 A N -1.029 121.727 122.820 -0.106 0.000 1.970 168 A HA 0.264 4.584 4.320 0.000 0.000 0.216 168 A C 1.868 179.292 177.584 -0.268 0.000 1.170 168 A CA 1.064 52.993 52.037 -0.180 0.000 0.645 168 A CB -0.302 18.579 19.000 -0.198 0.000 0.816 168 A HN 0.418 nan 8.150 nan 0.000 0.447 169 L N -1.314 119.790 121.223 -0.198 0.000 2.607 169 L HA 0.254 4.594 4.340 0.000 0.000 0.228 169 L C 1.516 178.354 176.870 -0.054 0.000 1.123 169 L CA 0.102 54.817 54.840 -0.208 0.000 0.890 169 L CB 0.644 42.660 42.059 -0.072 0.000 1.103 169 L HN 0.471 nan 8.230 nan 0.000 0.468 170 L N -3.208 117.986 121.223 -0.049 0.000 2.186 170 L HA 0.120 4.460 4.340 0.000 0.000 0.182 170 L C 1.893 178.720 176.870 -0.072 0.000 1.190 170 L CA 0.911 55.741 54.840 -0.016 0.000 1.051 170 L CB -0.296 41.739 42.059 -0.039 0.000 2.162 170 L HN -0.054 nan 8.230 nan 0.000 0.494 171 C N 0.043 119.241 119.300 -0.171 0.000 2.455 171 C HA -0.106 4.354 4.460 0.000 0.000 0.281 171 C C 2.480 177.293 174.990 -0.295 0.000 1.237 171 C CA 1.310 60.107 59.018 -0.368 0.000 1.726 171 C CB -1.170 26.123 27.740 -0.744 0.000 2.068 171 C HN 0.633 nan 8.230 nan 0.000 0.466 172 Y N 1.300 121.540 120.300 -0.100 0.000 2.181 172 Y HA -0.090 4.460 4.550 0.000 0.000 0.288 172 Y C -0.049 175.822 175.900 -0.049 0.000 1.146 172 Y CA 1.939 60.002 58.100 -0.062 0.000 1.164 172 Y CB -1.925 36.483 38.460 -0.087 0.000 0.982 172 Y HN 0.332 nan 8.280 nan 0.000 0.515 173 P HA -0.182 nan 4.420 nan 0.000 0.216 173 P C 1.387 178.768 177.300 0.135 0.000 1.153 173 P CA 2.310 65.488 63.100 0.130 0.000 0.848 173 P CB -0.108 31.708 31.700 0.194 0.000 0.787 174 A N -0.178 122.687 122.820 0.074 0.000 1.972 174 A HA -0.097 4.223 4.320 0.000 0.000 0.219 174 A C 2.260 179.859 177.584 0.025 0.000 1.169 174 A CA 1.952 54.035 52.037 0.078 0.000 0.635 174 A CB -1.541 17.456 19.000 -0.006 0.000 0.810 174 A HN 0.185 nan 8.150 nan 0.000 0.446 175 A N -0.536 122.241 122.820 -0.072 0.000 1.898 175 A HA -0.104 4.216 4.320 0.000 0.000 0.216 175 A C 2.175 179.719 177.584 -0.065 0.000 1.181 175 A CA 1.296 53.266 52.037 -0.112 0.000 0.620 175 A CB -0.376 18.507 19.000 -0.194 0.000 0.819 175 A HN 0.345 nan 8.150 nan 0.000 0.442 176 R N -1.417 119.081 120.500 -0.003 0.000 2.115 176 R HA -0.102 4.239 4.340 0.000 0.000 0.230 176 R C 1.955 178.266 176.300 0.019 0.000 1.111 176 R CA 1.449 57.554 56.100 0.009 0.000 0.976 176 R CB -1.114 29.211 30.300 0.042 0.000 0.870 176 R HN 0.776 nan 8.270 nan 0.000 0.445 177 Y N 1.173 121.454 120.300 -0.031 0.000 2.114 177 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 177 Y C 1.795 177.654 175.900 -0.069 0.000 1.143 177 Y CA 1.161 59.235 58.100 -0.043 0.000 1.135 177 Y CB -0.534 37.894 38.460 -0.052 0.000 0.980 177 Y HN -0.146 nan 8.280 nan 0.000 0.499 178 L N 0.174 121.046 121.223 -0.584 0.000 2.191 178 L HA -0.200 4.141 4.340 0.000 0.000 0.212 178 L C 2.084 178.752 176.870 -0.337 0.000 1.103 178 L CA 1.463 55.953 54.840 -0.585 0.000 0.769 178 L CB -1.157 40.693 42.059 -0.347 0.000 0.908 178 L HN 0.387 nan 8.230 nan 0.000 0.438 179 M N -1.157 118.316 119.600 -0.212 0.000 2.618 179 M HA 0.155 4.635 4.480 0.000 0.000 0.240 179 M C 1.589 177.817 176.300 -0.120 0.000 1.123 179 M CA 0.810 56.030 55.300 -0.134 0.000 1.060 179 M CB -1.166 31.385 32.600 -0.083 0.000 1.535 179 M HN 0.402 nan 8.290 nan 0.000 0.507 180 G N 0.251 108.960 108.800 -0.153 0.000 2.184 180 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 180 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 180 G C 0.816 175.697 174.900 -0.032 0.000 0.975 180 G CA 0.758 45.802 45.100 -0.094 0.000 0.642 180 G HN 0.560 nan 8.290 nan 0.000 0.536 181 S N -1.228 114.460 115.700 -0.020 0.000 2.577 181 S HA 0.715 5.186 4.470 0.000 0.000 0.219 181 S C 0.500 175.125 174.600 0.041 0.000 0.962 181 S CA 0.550 58.753 58.200 0.005 0.000 0.921 181 S CB 0.479 63.672 63.200 -0.012 0.000 0.789 181 S HN 0.579 nan 8.310 nan 0.000 0.497 182 M N 1.828 121.476 119.600 0.080 0.000 2.520 182 M HA 0.336 4.816 4.480 0.000 0.000 0.280 182 M C -1.141 175.268 176.300 0.182 0.000 1.232 182 M CA -0.357 55.017 55.300 0.123 0.000 0.892 182 M CB 2.496 35.191 32.600 0.158 0.000 1.728 182 M HN 0.253 nan 8.290 nan 0.000 0.475 183 T N -1.286 113.336 114.554 0.113 0.000 2.922 183 T HA 0.524 4.874 4.350 0.000 0.000 0.285 183 T C -2.085 172.584 174.700 -0.052 0.000 1.005 183 T CA -1.542 60.604 62.100 0.076 0.000 1.061 183 T CB 1.198 70.074 68.868 0.013 0.000 1.007 183 T HN 0.494 nan 8.240 nan 0.000 0.502 184 P HA -0.072 nan 4.420 nan 0.000 0.221 184 P C 1.108 178.275 177.300 -0.222 0.000 1.150 184 P CA 0.934 63.745 63.100 -0.481 0.000 0.800 184 P CB 0.227 31.508 31.700 -0.699 0.000 0.787 185 Q N 0.599 120.281 119.800 -0.196 0.000 2.084 185 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 185 Q C 2.522 178.498 176.000 -0.040 0.000 0.978 185 Q CA 2.202 57.963 55.803 -0.069 0.000 0.844 185 Q CB -1.294 27.466 28.738 0.036 0.000 0.898 185 Q HN 0.220 nan 8.270 nan 0.000 0.426 186 A N 0.042 122.802 122.820 -0.100 0.000 1.902 186 A HA -0.146 4.174 4.320 0.000 0.000 0.217 186 A C 2.325 179.754 177.584 -0.259 0.000 1.181 186 A CA 1.494 53.393 52.037 -0.230 0.000 0.623 186 A CB -0.841 18.032 19.000 -0.212 0.000 0.818 186 A HN 0.221 nan 8.150 nan 0.000 0.443 187 V N -0.249 119.651 119.914 -0.023 0.000 2.287 187 V HA -0.240 3.881 4.120 0.000 0.000 0.248 187 V C 2.427 178.580 176.094 0.099 0.000 1.053 187 V CA 1.850 64.252 62.300 0.170 0.000 1.027 187 V CB -0.804 31.137 31.823 0.196 0.000 0.646 187 V HN 0.475 nan 8.190 nan 0.000 0.447 188 L N 0.185 121.403 121.223 -0.009 0.000 2.275 188 L HA -0.005 4.335 4.340 0.000 0.000 0.215 188 L C 2.448 179.301 176.870 -0.029 0.000 1.119 188 L CA 1.884 56.673 54.840 -0.084 0.000 0.790 188 L CB -1.407 40.595 42.059 -0.095 0.000 0.919 188 L HN 0.311 nan 8.230 nan 0.000 0.443 189 A N -1.337 121.440 122.820 -0.072 0.000 1.872 189 A HA -0.163 4.157 4.320 0.000 0.000 0.214 189 A C 2.072 179.628 177.584 -0.045 0.000 1.187 189 A CA 1.183 53.151 52.037 -0.115 0.000 0.614 189 A CB -0.711 18.133 19.000 -0.260 0.000 0.826 189 A HN 0.287 nan 8.150 nan 0.000 0.442 190 F N 0.200 120.157 119.950 0.012 0.000 2.102 190 F HA -0.139 4.388 4.527 0.000 0.000 0.298 190 F C 2.548 178.346 175.800 -0.003 0.000 1.105 190 F CA 1.076 59.083 58.000 0.011 0.000 1.239 190 F CB -1.089 37.922 39.000 0.018 0.000 0.991 190 F HN 0.013 nan 8.300 nan 0.000 0.474 191 V N 0.181 120.200 119.914 0.175 0.000 2.324 191 V HA -0.344 3.776 4.120 0.000 0.000 0.250 191 V C 2.577 178.694 176.094 0.038 0.000 1.060 191 V CA 1.850 64.184 62.300 0.057 0.000 1.042 191 V CB -1.484 30.310 31.823 -0.049 0.000 0.650 191 V HN 0.373 nan 8.190 nan 0.000 0.450 192 A N -0.937 121.904 122.820 0.034 0.000 2.125 192 A HA -0.045 4.275 4.320 0.000 0.000 0.219 192 A C 2.001 179.610 177.584 0.042 0.000 1.156 192 A CA 1.330 53.384 52.037 0.029 0.000 0.671 192 A CB -0.375 18.638 19.000 0.021 0.000 0.794 192 A HN 0.564 nan 8.150 nan 0.000 0.459 193 L N -0.388 120.878 121.223 0.072 0.000 2.640 193 L HA 0.289 4.629 4.340 0.000 0.000 0.230 193 L C -0.019 176.889 176.870 0.064 0.000 1.123 193 L CA -0.381 54.504 54.840 0.075 0.000 0.900 193 L CB 0.062 42.191 42.059 0.115 0.000 1.146 193 L HN 0.233 nan 8.230 nan 0.000 0.484 194 I N 3.549 124.153 120.570 0.056 0.000 2.742 194 I HA -0.008 4.163 4.170 0.000 0.000 0.287 194 I C -1.535 174.599 176.117 0.029 0.000 1.186 194 I CA -1.291 60.032 61.300 0.039 0.000 1.417 194 I CB 0.246 38.264 38.000 0.031 0.000 1.377 194 I HN -0.080 nan 8.210 nan 0.000 0.556 195 P HA 0.137 nan 4.420 nan 0.000 0.270 195 P C -2.526 174.783 177.300 0.015 0.000 1.223 195 P CA -1.247 61.862 63.100 0.014 0.000 0.785 195 P CB -0.376 31.324 31.700 0.000 0.000 0.923 196 P HA 0.037 nan 4.420 nan 0.000 0.265 196 P C -0.197 177.112 177.300 0.016 0.000 1.193 196 P CA 0.644 63.753 63.100 0.015 0.000 0.765 196 P CB -0.130 31.578 31.700 0.014 0.000 0.823 197 T N 4.595 119.157 114.554 0.013 0.000 2.738 197 T HA 0.174 4.525 4.350 0.000 0.000 0.293 197 T C 0.634 175.342 174.700 0.013 0.000 0.913 197 T CA -0.158 61.947 62.100 0.007 0.000 1.103 197 T CB -0.425 68.431 68.868 -0.020 0.000 0.880 197 T HN 0.175 nan 8.240 nan 0.000 0.526 198 L N 6.222 127.463 121.223 0.030 0.000 2.473 198 L HA 0.286 4.626 4.340 0.000 0.000 0.268 198 L C -1.481 175.416 176.870 0.045 0.000 1.215 198 L CA -1.987 52.883 54.840 0.049 0.000 0.823 198 L CB 0.091 42.197 42.059 0.077 0.000 1.099 198 L HN 0.355 nan 8.230 nan 0.000 0.483 199 P HA 0.068 nan 4.420 nan 0.000 0.275 199 P C 0.392 177.752 177.300 0.101 0.000 1.228 199 P CA 0.193 63.333 63.100 0.067 0.000 0.786 199 P CB 0.994 32.748 31.700 0.090 0.000 0.927 200 G N 1.320 110.197 108.800 0.127 0.000 2.160 200 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 200 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 200 G C 0.156 175.175 174.900 0.199 0.000 1.022 200 G CA -0.038 45.187 45.100 0.208 0.000 0.741 200 G HN 0.615 nan 8.290 nan 0.000 0.508 201 T N 2.060 116.656 114.554 0.070 0.000 2.987 201 T HA 0.322 4.672 4.350 0.000 0.000 0.288 201 T C 0.296 175.080 174.700 0.141 0.000 0.981 201 T CA -0.257 61.918 62.100 0.125 0.000 1.031 201 T CB 0.016 68.869 68.868 -0.024 0.000 0.976 201 T HN 0.355 nan 8.240 nan 0.000 0.612 202 N N 4.341 123.249 118.700 0.347 0.000 2.426 202 N HA 0.369 5.109 4.740 0.000 0.000 0.257 202 N C -0.510 175.258 175.510 0.431 0.000 1.002 202 N CA -0.269 53.044 53.050 0.439 0.000 0.942 202 N CB 1.473 40.176 38.487 0.360 0.000 1.112 202 N HN 0.514 nan 8.380 nan 0.000 0.499 203 I N 1.883 122.681 120.570 0.380 0.000 2.406 203 I HA 0.305 4.475 4.170 0.000 0.000 0.290 203 I C -0.299 176.035 176.117 0.361 0.000 0.999 203 I CA -1.025 60.455 61.300 0.301 0.000 1.124 203 I CB 2.066 40.113 38.000 0.078 0.000 1.289 203 I HN -0.031 nan 8.210 nan 0.000 0.441 204 V N 7.345 127.450 119.914 0.318 0.000 2.370 204 V HA 0.445 4.565 4.120 0.000 0.000 0.283 204 V C 0.058 176.291 176.094 0.232 0.000 1.023 204 V CA -0.441 62.031 62.300 0.287 0.000 0.857 204 V CB 1.623 33.576 31.823 0.217 0.000 0.985 204 V HN 0.474 nan 8.190 nan 0.000 0.443 205 L N 3.886 125.231 121.223 0.204 0.000 2.334 205 L HA 0.814 5.154 4.340 0.000 0.000 0.273 205 L C 0.811 177.788 176.870 0.177 0.000 1.013 205 L CA -0.483 54.448 54.840 0.151 0.000 0.816 205 L CB 1.777 43.926 42.059 0.150 0.000 1.278 205 L HN 0.709 nan 8.230 nan 0.000 0.431 206 G N 0.552 109.450 108.800 0.164 0.000 2.462 206 G HA2 0.703 4.663 3.960 0.000 0.000 0.319 206 G HA3 0.703 4.663 3.960 0.000 0.000 0.319 206 G C -1.202 173.799 174.900 0.168 0.000 1.171 206 G CA -0.403 44.882 45.100 0.309 0.000 0.920 206 G HN 0.740 nan 8.290 nan 0.000 0.499 207 A N 0.099 123.041 122.820 0.203 0.000 2.359 207 A HA 0.738 5.058 4.320 0.000 0.000 0.303 207 A C -1.428 176.217 177.584 0.102 0.000 1.066 207 A CA -0.492 51.609 52.037 0.107 0.000 0.730 207 A CB 1.813 20.860 19.000 0.078 0.000 1.211 207 A HN 1.277 nan 8.150 nan 0.000 0.439 208 L N 3.139 124.385 121.223 0.039 0.000 2.513 208 L HA 0.663 5.003 4.340 0.000 0.000 0.261 208 L C -2.868 174.021 176.870 0.033 0.000 0.945 208 L CA -1.356 53.487 54.840 0.006 0.000 0.848 208 L CB 2.048 44.020 42.059 -0.145 0.000 1.334 208 L HN 0.438 nan 8.230 nan 0.000 0.407 209 P HA 0.122 nan 4.420 nan 0.000 0.265 209 P C 0.454 177.804 177.300 0.083 0.000 1.193 209 P CA 0.035 63.167 63.100 0.053 0.000 0.765 209 P CB 0.627 32.350 31.700 0.039 0.000 0.823 210 E N 2.677 122.923 120.200 0.077 0.000 2.169 210 E HA -0.311 4.039 4.350 0.000 0.000 0.202 210 E C 1.121 177.764 176.600 0.071 0.000 1.016 210 E CA 2.017 58.462 56.400 0.076 0.000 0.817 210 E CB 0.022 29.744 29.700 0.035 0.000 0.736 210 E HN 0.590 nan 8.360 nan 0.000 0.462 211 D N -0.569 119.863 120.400 0.055 0.000 2.162 211 D HA -0.165 4.475 4.640 0.000 0.000 0.205 211 D C 2.031 178.366 176.300 0.058 0.000 0.964 211 D CA 0.461 54.487 54.000 0.044 0.000 0.847 211 D CB -0.655 40.162 40.800 0.029 0.000 0.988 211 D HN -0.003 nan 8.370 nan 0.000 0.480 212 R N 0.332 120.869 120.500 0.063 0.000 2.115 212 R HA -0.134 4.206 4.340 0.000 0.000 0.230 212 R C 2.242 178.598 176.300 0.093 0.000 1.111 212 R CA 1.208 57.343 56.100 0.057 0.000 0.976 212 R CB -0.907 29.417 30.300 0.040 0.000 0.870 212 R HN 0.515 nan 8.270 nan 0.000 0.445 213 H N -0.473 118.593 119.070 -0.006 0.000 2.357 213 H HA -0.006 4.550 4.556 0.000 0.000 0.301 213 H C 2.195 177.507 175.328 -0.027 0.000 1.082 213 H CA 1.561 57.593 56.048 -0.026 0.000 1.342 213 H CB 0.093 29.831 29.762 -0.040 0.000 1.389 213 H HN 0.118 nan 8.280 nan 0.000 0.511 214 I N 0.759 121.391 120.570 0.103 0.000 2.226 214 I HA -0.271 3.899 4.170 0.000 0.000 0.245 214 I C 1.813 177.952 176.117 0.037 0.000 1.100 214 I CA 1.194 62.503 61.300 0.016 0.000 1.374 214 I CB -0.193 37.807 38.000 -0.001 0.000 1.057 214 I HN 0.400 nan 8.210 nan 0.000 0.413 215 D N 0.492 120.922 120.400 0.049 0.000 2.097 215 D HA -0.157 4.483 4.640 0.000 0.000 0.197 215 D C 2.263 178.590 176.300 0.046 0.000 0.984 215 D CA 0.976 54.999 54.000 0.039 0.000 0.826 215 D CB -0.306 40.515 40.800 0.034 0.000 0.973 215 D HN 0.239 nan 8.370 nan 0.000 0.460 216 R N 0.574 121.113 120.500 0.065 0.000 2.083 216 R HA -0.085 4.255 4.340 0.000 0.000 0.237 216 R C 2.543 178.887 176.300 0.073 0.000 1.137 216 R CA 0.582 56.720 56.100 0.064 0.000 0.951 216 R CB -0.601 29.738 30.300 0.064 0.000 0.851 216 R HN 0.221 nan 8.270 nan 0.000 0.434 217 L N 0.076 121.359 121.223 0.099 0.000 2.012 217 L HA -0.193 4.147 4.340 0.000 0.000 0.210 217 L C 2.433 179.329 176.870 0.043 0.000 1.073 217 L CA 1.665 56.548 54.840 0.073 0.000 0.748 217 L CB -0.596 41.477 42.059 0.023 0.000 0.891 217 L HN 0.269 nan 8.230 nan 0.000 0.431 218 A N 0.320 123.159 122.820 0.032 0.000 2.070 218 A HA -0.225 4.095 4.320 0.000 0.000 0.220 218 A C 2.072 179.667 177.584 0.018 0.000 1.159 218 A CA 1.837 53.886 52.037 0.020 0.000 0.656 218 A CB -0.289 18.722 19.000 0.017 0.000 0.800 218 A HN 0.605 nan 8.150 nan 0.000 0.453 219 K N -0.889 119.526 120.400 0.024 0.000 2.017 219 K HA 0.112 4.432 4.320 0.000 0.000 0.207 219 K C 0.829 177.439 176.600 0.017 0.000 1.035 219 K CA -0.044 56.255 56.287 0.019 0.000 0.947 219 K CB -0.322 32.191 32.500 0.022 0.000 0.749 219 K HN 0.059 nan 8.250 nan 0.000 0.443 220 R N 1.507 122.022 120.500 0.024 0.000 2.905 220 R HA 0.066 4.407 4.340 0.000 0.000 0.273 220 R C -0.399 175.908 176.300 0.011 0.000 1.033 220 R CA 0.437 56.550 56.100 0.022 0.000 1.182 220 R CB 0.049 30.370 30.300 0.034 0.000 1.097 220 R HN 0.378 nan 8.270 nan 0.000 0.504 221 Q N 0.545 120.349 119.800 0.007 0.000 2.294 221 Q HA 0.335 4.675 4.340 0.000 0.000 0.264 221 Q C -0.796 175.196 176.000 -0.012 0.000 0.992 221 Q CA -0.628 55.168 55.803 -0.012 0.000 0.747 221 Q CB 2.063 30.794 28.738 -0.012 0.000 1.262 221 Q HN 0.231 nan 8.270 nan 0.000 0.452 222 R N 2.854 123.330 120.500 -0.039 0.000 2.500 222 R HA 0.581 4.921 4.340 0.000 0.000 0.275 222 R C -2.269 174.001 176.300 -0.050 0.000 1.051 222 R CA -1.794 54.286 56.100 -0.034 0.000 1.088 222 R CB 0.548 30.808 30.300 -0.066 0.000 1.063 222 R HN 0.381 nan 8.270 nan 0.000 0.511 223 P HA 0.221 nan 4.420 nan 0.000 0.288 223 P C -0.118 177.171 177.300 -0.018 0.000 1.363 223 P CA 0.055 63.148 63.100 -0.011 0.000 0.837 223 P CB 1.111 32.822 31.700 0.017 0.000 0.981 224 G N 2.770 111.543 108.800 -0.045 0.000 2.339 224 G HA2 -0.213 3.747 3.960 0.000 0.000 0.209 224 G HA3 -0.213 3.747 3.960 0.000 0.000 0.209 224 G C 0.258 175.098 174.900 -0.100 0.000 1.015 224 G CA -0.139 44.945 45.100 -0.027 0.000 0.635 224 G HN 0.626 nan 8.290 nan 0.000 0.499 225 E N 0.742 120.770 120.200 -0.287 0.000 2.458 225 E HA 0.433 4.783 4.350 0.000 0.000 0.264 225 E C 0.303 176.575 176.600 -0.547 0.000 1.097 225 E CA 0.094 55.973 56.400 -0.867 0.000 0.973 225 E CB 0.291 29.569 29.700 -0.704 0.000 0.963 225 E HN 0.435 nan 8.360 nan 0.000 0.451 226 R N 2.472 122.587 120.500 -0.642 0.000 2.604 226 R HA 0.246 4.586 4.340 0.000 0.000 0.281 226 R C -1.422 174.833 176.300 -0.074 0.000 1.020 226 R CA -0.939 55.062 56.100 -0.165 0.000 0.899 226 R CB 0.924 31.251 30.300 0.046 0.000 1.205 226 R HN 0.434 nan 8.270 nan 0.000 0.450 227 L N 3.766 124.979 121.223 -0.017 0.000 2.565 227 L HA 0.176 4.516 4.340 0.000 0.000 0.275 227 L C -0.887 176.035 176.870 0.086 0.000 1.137 227 L CA 0.880 55.739 54.840 0.032 0.000 0.915 227 L CB 0.234 42.303 42.059 0.017 0.000 1.232 227 L HN 0.450 nan 8.230 nan 0.000 0.473 228 D N 4.595 125.076 120.400 0.136 0.000 2.440 228 D HA 0.165 4.806 4.640 0.000 0.000 0.252 228 D C 0.645 177.003 176.300 0.096 0.000 1.180 228 D CA -0.303 53.779 54.000 0.136 0.000 0.894 228 D CB 0.941 41.865 40.800 0.206 0.000 1.111 228 D HN 0.542 nan 8.370 nan 0.000 0.544 229 L N 2.240 123.488 121.223 0.042 0.000 2.552 229 L HA 0.104 4.444 4.340 0.000 0.000 0.227 229 L C 2.213 179.077 176.870 -0.010 0.000 1.146 229 L CA 0.426 55.266 54.840 -0.001 0.000 0.858 229 L CB -0.004 42.046 42.059 -0.015 0.000 0.969 229 L HN 0.369 nan 8.230 nan 0.000 0.451 230 A N -0.201 122.623 122.820 0.007 0.000 1.970 230 A HA -0.157 4.163 4.320 0.000 0.000 0.216 230 A C 2.179 179.757 177.584 -0.010 0.000 1.170 230 A CA 1.118 53.148 52.037 -0.012 0.000 0.645 230 A CB -0.206 18.786 19.000 -0.013 0.000 0.816 230 A HN 0.327 nan 8.150 nan 0.000 0.447 231 M N -0.480 119.138 119.600 0.030 0.000 2.288 231 M HA 0.151 4.631 4.480 0.000 0.000 0.266 231 M C 1.738 178.071 176.300 0.055 0.000 1.072 231 M CA 1.084 56.417 55.300 0.055 0.000 1.132 231 M CB -0.569 32.108 32.600 0.128 0.000 1.386 231 M HN 0.345 nan 8.290 nan 0.000 0.432 232 L N -0.138 121.101 121.223 0.025 0.000 2.017 232 L HA -0.160 4.180 4.340 0.000 0.000 0.208 232 L C 2.234 179.036 176.870 -0.113 0.000 1.073 232 L CA 1.978 56.758 54.840 -0.100 0.000 0.745 232 L CB -0.926 41.020 42.059 -0.189 0.000 0.894 232 L HN 0.420 nan 8.230 nan 0.000 0.432 233 A N -0.387 122.385 122.820 -0.080 0.000 1.902 233 A HA -0.173 4.147 4.320 0.000 0.000 0.217 233 A C 2.438 179.987 177.584 -0.059 0.000 1.181 233 A CA 1.707 53.705 52.037 -0.066 0.000 0.623 233 A CB -0.702 18.265 19.000 -0.055 0.000 0.818 233 A HN 0.557 nan 8.150 nan 0.000 0.443 234 A N -0.380 122.404 122.820 -0.061 0.000 1.877 234 A HA -0.113 4.208 4.320 0.000 0.000 0.216 234 A C 2.078 179.613 177.584 -0.082 0.000 1.186 234 A CA 1.794 53.784 52.037 -0.079 0.000 0.620 234 A CB -0.570 18.380 19.000 -0.085 0.000 0.822 234 A HN 0.546 nan 8.150 nan 0.000 0.443 235 I N -0.407 120.123 120.570 -0.066 0.000 2.493 235 I HA -0.134 4.036 4.170 0.000 0.000 0.254 235 I C 2.401 178.548 176.117 0.050 0.000 1.160 235 I CA 1.085 62.343 61.300 -0.069 0.000 1.445 235 I CB -0.302 37.656 38.000 -0.070 0.000 1.086 235 I HN 0.237 nan 8.210 nan 0.000 0.433 236 R N -0.386 120.123 120.500 0.016 0.000 2.073 236 R HA -0.109 4.231 4.340 0.000 0.000 0.229 236 R C 2.450 178.780 176.300 0.050 0.000 1.120 236 R CA 1.330 57.464 56.100 0.057 0.000 0.967 236 R CB -0.423 29.890 30.300 0.020 0.000 0.862 236 R HN 0.305 nan 8.270 nan 0.000 0.436 237 R N 0.873 121.370 120.500 -0.004 0.000 2.075 237 R HA -0.097 4.243 4.340 0.000 0.000 0.232 237 R C 2.055 178.332 176.300 -0.039 0.000 1.126 237 R CA 1.257 57.343 56.100 -0.023 0.000 0.963 237 R CB -0.158 30.110 30.300 -0.053 0.000 0.858 237 R HN 0.026 nan 8.270 nan 0.000 0.435 238 V N 0.348 120.216 119.914 -0.077 0.000 2.287 238 V HA -0.268 3.852 4.120 0.000 0.000 0.248 238 V C 1.889 177.882 176.094 -0.168 0.000 1.053 238 V CA 1.815 64.020 62.300 -0.158 0.000 1.027 238 V CB -0.665 31.008 31.823 -0.250 0.000 0.646 238 V HN 0.362 nan 8.190 nan 0.000 0.447 239 Y N 1.145 121.400 120.300 -0.075 0.000 2.421 239 Y HA -0.011 4.539 4.550 0.000 0.000 0.292 239 Y C 2.398 178.286 175.900 -0.021 0.000 1.136 239 Y CA 1.197 59.272 58.100 -0.041 0.000 1.255 239 Y CB -0.753 37.696 38.460 -0.019 0.000 0.991 239 Y HN 0.273 nan 8.280 nan 0.000 0.552 240 G N -0.426 108.437 108.800 0.105 0.000 2.403 240 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 240 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 240 G C 1.591 176.504 174.900 0.022 0.000 1.154 240 G CA 0.664 45.802 45.100 0.063 0.000 0.784 240 G HN 0.343 nan 8.290 nan 0.000 0.538 241 L N -0.142 121.068 121.223 -0.021 0.000 2.093 241 L HA 0.023 4.363 4.340 0.000 0.000 0.208 241 L C 2.642 179.479 176.870 -0.054 0.000 1.085 241 L CA 0.336 55.147 54.840 -0.048 0.000 0.755 241 L CB -0.468 41.538 42.059 -0.089 0.000 0.904 241 L HN 0.225 nan 8.230 nan 0.000 0.435 242 L N 0.672 121.855 121.223 -0.066 0.000 1.989 242 L HA -0.176 4.165 4.340 0.000 0.000 0.211 242 L C 2.691 179.559 176.870 -0.004 0.000 1.071 242 L CA 2.138 56.939 54.840 -0.065 0.000 0.749 242 L CB -0.900 41.103 42.059 -0.092 0.000 0.890 242 L HN 0.140 nan 8.230 nan 0.000 0.431 243 A N -0.194 122.650 122.820 0.038 0.000 1.892 243 A HA -0.281 4.039 4.320 0.000 0.000 0.218 243 A C 2.120 179.733 177.584 0.047 0.000 1.188 243 A CA 2.175 54.242 52.037 0.051 0.000 0.631 243 A CB -0.978 18.064 19.000 0.069 0.000 0.822 243 A HN 0.654 nan 8.150 nan 0.000 0.447 244 N N -0.348 118.380 118.700 0.047 0.000 2.084 244 N HA -0.103 4.637 4.740 0.000 0.000 0.190 244 N C 1.787 177.362 175.510 0.109 0.000 1.030 244 N CA 1.940 55.033 53.050 0.070 0.000 0.849 244 N CB -1.041 37.476 38.487 0.049 0.000 1.012 244 N HN 0.525 nan 8.380 nan 0.000 0.423 245 T N 1.200 115.792 114.554 0.063 0.000 2.665 245 T HA -0.095 4.256 4.350 0.000 0.000 0.268 245 T C 2.158 176.967 174.700 0.182 0.000 1.035 245 T CA 1.206 63.368 62.100 0.103 0.000 1.151 245 T CB -0.500 68.328 68.868 -0.066 0.000 0.862 245 T HN -0.017 nan 8.240 nan 0.000 0.438 246 V N 1.391 121.363 119.914 0.096 0.000 2.287 246 V HA -0.218 3.902 4.120 0.000 0.000 0.248 246 V C 2.608 178.768 176.094 0.109 0.000 1.053 246 V CA 2.018 64.369 62.300 0.085 0.000 1.027 246 V CB -0.633 31.209 31.823 0.031 0.000 0.646 246 V HN 0.374 nan 8.190 nan 0.000 0.447 247 R N -1.076 119.490 120.500 0.109 0.000 2.075 247 R HA -0.212 4.128 4.340 0.000 0.000 0.232 247 R C 2.423 178.816 176.300 0.154 0.000 1.126 247 R CA 2.006 58.168 56.100 0.103 0.000 0.963 247 R CB -0.505 29.847 30.300 0.086 0.000 0.858 247 R HN 0.621 nan 8.270 nan 0.000 0.435 248 Y N 1.217 121.570 120.300 0.089 0.000 2.097 248 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 248 Y C 1.806 177.783 175.900 0.127 0.000 1.152 248 Y CA 1.927 60.097 58.100 0.116 0.000 1.136 248 Y CB -0.357 38.204 38.460 0.168 0.000 0.975 248 Y HN 0.040 nan 8.280 nan 0.000 0.498 249 L N 0.135 121.481 121.223 0.205 0.000 2.083 249 L HA -0.241 4.099 4.340 0.000 0.000 0.209 249 L C 2.437 179.314 176.870 0.013 0.000 1.083 249 L CA 1.613 56.505 54.840 0.086 0.000 0.752 249 L CB -0.620 41.570 42.059 0.219 0.000 0.899 249 L HN 0.306 nan 8.230 nan 0.000 0.433 250 Q N -1.350 118.476 119.800 0.043 0.000 2.436 250 Q HA -0.081 4.259 4.340 0.000 0.000 0.209 250 Q C 1.756 177.754 176.000 -0.004 0.000 0.965 250 Q CA 0.604 56.422 55.803 0.025 0.000 0.910 250 Q CB 0.049 28.811 28.738 0.039 0.000 0.980 250 Q HN 0.526 nan 8.270 nan 0.000 0.491 251 C N -0.314 118.968 119.300 -0.030 0.000 2.693 251 C HA 0.314 4.774 4.460 0.000 0.000 0.286 251 C C 1.502 176.432 174.990 -0.099 0.000 1.277 251 C CA 0.380 59.370 59.018 -0.045 0.000 1.705 251 C CB -0.598 27.132 27.740 -0.017 0.000 1.879 251 C HN 0.780 nan 8.230 nan 0.000 0.607 252 G N 0.509 109.233 108.800 -0.128 0.000 2.175 252 G HA2 -0.123 3.837 3.960 0.000 0.000 0.244 252 G HA3 -0.123 3.837 3.960 0.000 0.000 0.244 252 G C 0.438 175.188 174.900 -0.249 0.000 0.982 252 G CA 0.003 45.018 45.100 -0.142 0.000 0.641 252 G HN 0.801 nan 8.290 nan 0.000 0.527 253 G N -0.073 108.422 108.800 -0.509 0.000 2.484 253 G HA2 0.474 4.435 3.960 0.000 0.000 0.235 253 G HA3 0.474 4.435 3.960 0.000 0.000 0.235 253 G C 0.198 174.815 174.900 -0.472 0.000 1.282 253 G CA 1.114 45.691 45.100 -0.872 0.000 0.857 253 G HN 1.326 nan 8.290 nan 0.000 0.571 254 S N 2.323 117.904 115.700 -0.199 0.000 2.774 254 S HA 0.280 4.750 4.470 0.000 0.000 0.297 254 S C 1.033 175.632 174.600 -0.002 0.000 1.143 254 S CA -0.813 57.336 58.200 -0.085 0.000 1.090 254 S CB 0.133 63.244 63.200 -0.148 0.000 1.019 254 S HN 0.754 nan 8.310 nan 0.000 0.482 255 W N 5.943 127.201 121.300 -0.070 0.000 2.331 255 W HA -0.181 4.479 4.660 0.000 0.000 0.291 255 W C 1.066 177.567 176.519 -0.030 0.000 1.214 255 W CA 0.772 57.976 57.345 -0.234 0.000 1.228 255 W CB -0.655 28.090 29.460 -1.192 0.000 1.135 255 W HN 0.647 nan 8.180 nan 0.000 0.537 256 R N 0.906 120.774 120.500 -1.054 0.000 2.066 256 R HA -0.123 4.217 4.340 0.000 0.000 0.232 256 R C 2.286 178.397 176.300 -0.315 0.000 1.131 256 R CA 2.006 57.531 56.100 -0.958 0.000 0.955 256 R CB -0.531 29.143 30.300 -1.043 0.000 0.851 256 R HN 0.304 nan 8.270 nan 0.000 0.432 257 E N 0.274 120.340 120.200 -0.223 0.000 2.110 257 E HA -0.167 4.183 4.350 0.000 0.000 0.193 257 E C 0.843 177.433 176.600 -0.016 0.000 0.988 257 E CA 1.211 57.552 56.400 -0.097 0.000 0.804 257 E CB 0.070 29.722 29.700 -0.079 0.000 0.745 257 E HN 0.330 nan 8.360 nan 0.000 0.458 258 D N -0.760 119.662 120.400 0.038 0.000 2.369 258 D HA -0.066 4.574 4.640 0.000 0.000 0.211 258 D C 1.131 177.489 176.300 0.098 0.000 1.077 258 D CA -0.123 53.913 54.000 0.061 0.000 0.842 258 D CB -0.310 40.545 40.800 0.091 0.000 0.947 258 D HN 0.313 nan 8.370 nan 0.000 0.509 259 W N 2.251 123.556 121.300 0.008 0.000 2.325 259 W HA -0.188 4.472 4.660 0.000 0.000 0.299 259 W C 1.699 178.254 176.519 0.060 0.000 1.215 259 W CA 1.907 59.306 57.345 0.089 0.000 1.244 259 W CB -0.277 29.249 29.460 0.110 0.000 1.140 259 W HN 0.063 nan 8.180 nan 0.000 0.523 260 G N 0.214 109.064 108.800 0.083 0.000 2.509 260 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 260 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 260 G C 1.273 176.130 174.900 -0.072 0.000 1.124 260 G CA 0.292 45.391 45.100 -0.002 0.000 0.776 260 G HN 0.427 nan 8.290 nan 0.000 0.547 261 Q N -0.578 119.176 119.800 -0.077 0.000 2.291 261 Q HA 0.234 4.575 4.340 0.000 0.000 0.211 261 Q C 1.221 177.198 176.000 -0.038 0.000 0.925 261 Q CA -0.139 55.629 55.803 -0.057 0.000 0.949 261 Q CB 0.198 28.867 28.738 -0.115 0.000 1.015 261 Q HN 0.340 nan 8.270 nan 0.000 0.477 262 L N -1.191 119.932 121.223 -0.167 0.000 2.519 262 L HA 0.293 4.633 4.340 0.000 0.000 0.194 262 L C 0.818 177.594 176.870 -0.157 0.000 1.072 262 L CA 1.113 55.839 54.840 -0.190 0.000 0.845 262 L CB 0.201 41.990 42.059 -0.450 0.000 1.138 262 L HN 0.143 nan 8.230 nan 0.000 0.487 278 A N 0.698 123.519 122.820 0.002 0.000 3.091 278 A HA 0.627 4.947 4.320 0.000 0.000 0.264 278 A C 0.828 178.422 177.584 0.017 0.000 1.673 278 A CA 0.767 52.807 52.037 0.004 0.000 1.362 278 A CB -1.714 17.278 19.000 -0.013 0.000 1.137 278 A HN 1.482 nan 8.150 nan 0.000 0.617 279 G N 1.364 110.177 108.800 0.021 0.000 2.661 279 G HA2 -0.021 3.939 3.960 0.000 0.000 0.685 279 G HA3 -0.021 3.939 3.960 0.000 0.000 0.685 279 G C -2.944 171.977 174.900 0.035 0.000 1.298 279 G CA -0.439 44.679 45.100 0.030 0.000 0.855 279 G HN 0.561 nan 8.290 nan 0.000 0.560 280 P HA 0.473 nan 4.420 nan 0.000 0.282 280 P C -0.186 177.156 177.300 0.069 0.000 1.287 280 P CA -0.779 62.350 63.100 0.048 0.000 0.792 280 P CB 0.787 32.516 31.700 0.048 0.000 1.163 281 R N 1.406 121.951 120.500 0.075 0.000 2.449 281 R HA 0.210 4.550 4.340 0.000 0.000 0.296 281 R C -1.782 174.619 176.300 0.167 0.000 1.047 281 R CA -0.922 55.247 56.100 0.115 0.000 1.018 281 R CB -0.400 29.948 30.300 0.080 0.000 0.962 281 R HN 0.370 nan 8.270 nan 0.000 0.428 282 P HA 0.048 nan 4.420 nan 0.000 0.278 282 P C -1.164 176.289 177.300 0.254 0.000 1.258 282 P CA -0.367 62.858 63.100 0.209 0.000 0.811 282 P CB 0.741 32.542 31.700 0.168 0.000 1.063 283 H N 1.879 121.001 119.070 0.086 0.000 2.803 283 H HA 0.070 4.627 4.556 0.000 0.000 0.330 283 H C 1.357 176.654 175.328 -0.052 0.000 1.057 283 H CA 0.045 56.122 56.048 0.049 0.000 1.458 283 H CB 0.805 30.578 29.762 0.020 0.000 1.470 283 H HN 0.435 nan 8.280 nan 0.000 0.560 284 I N 4.008 124.456 120.570 -0.203 0.000 2.300 284 I HA -0.259 3.911 4.170 0.000 0.000 0.252 284 I C 1.926 178.057 176.117 0.023 0.000 1.119 284 I CA 1.897 63.035 61.300 -0.271 0.000 1.384 284 I CB -0.289 37.576 38.000 -0.225 0.000 1.062 284 I HN 0.771 nan 8.210 nan 0.000 0.426 285 G N -0.482 108.530 108.800 0.352 0.000 2.625 285 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 285 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 285 G C 0.855 175.784 174.900 0.048 0.000 1.132 285 G CA 0.631 45.830 45.100 0.166 0.000 0.782 285 G HN 0.423 nan 8.290 nan 0.000 0.538 286 D N -0.084 120.355 120.400 0.065 0.000 2.440 286 D HA 0.116 4.756 4.640 0.000 0.000 0.216 286 D C 1.307 177.601 176.300 -0.011 0.000 1.150 286 D CA 0.272 54.280 54.000 0.014 0.000 0.832 286 D CB 0.725 41.549 40.800 0.039 0.000 0.992 286 D HN 0.394 nan 8.370 nan 0.000 0.502 287 T N -3.016 111.517 114.554 -0.035 0.000 2.938 287 T HA 0.422 4.772 4.350 0.000 0.000 0.285 287 T C 1.357 176.002 174.700 -0.091 0.000 1.028 287 T CA -0.683 61.374 62.100 -0.070 0.000 1.005 287 T CB 1.199 69.997 68.868 -0.117 0.000 1.157 287 T HN -0.170 nan 8.240 nan 0.000 0.550 288 L N -0.355 120.752 121.223 -0.194 0.000 2.362 288 L HA 0.093 4.433 4.340 0.000 0.000 0.219 288 L C 1.989 178.802 176.870 -0.095 0.000 1.134 288 L CA 0.786 55.511 54.840 -0.192 0.000 0.807 288 L CB -0.624 41.302 42.059 -0.221 0.000 0.927 288 L HN 0.605 nan 8.230 nan 0.000 0.447 289 F N -0.837 119.180 119.950 0.111 0.000 2.269 289 F HA -0.226 4.302 4.527 0.000 0.000 0.301 289 F C 2.685 178.613 175.800 0.212 0.000 1.082 289 F CA 1.436 59.575 58.000 0.230 0.000 1.360 289 F CB -1.145 37.972 39.000 0.194 0.000 1.041 289 F HN -0.034 nan 8.300 nan 0.000 0.512 290 T N 0.038 114.687 114.554 0.158 0.000 3.007 290 T HA -0.041 4.309 4.350 0.000 0.000 0.270 290 T C 1.927 176.591 174.700 -0.059 0.000 1.107 290 T CA 0.719 62.825 62.100 0.010 0.000 1.118 290 T CB -0.292 68.555 68.868 -0.035 0.000 0.889 290 T HN 0.180 nan 8.240 nan 0.000 0.506 291 L N -0.609 120.499 121.223 -0.192 0.000 2.313 291 L HA 0.147 4.487 4.340 0.000 0.000 0.214 291 L C 1.193 177.775 176.870 -0.481 0.000 1.119 291 L CA 0.724 55.339 54.840 -0.376 0.000 0.809 291 L CB -0.363 41.300 42.059 -0.660 0.000 0.933 291 L HN 0.255 nan 8.230 nan 0.000 0.449 292 F N -0.699 119.311 119.950 0.099 0.000 2.664 292 F HA 0.143 4.671 4.527 0.000 0.000 0.301 292 F C 1.550 177.508 175.800 0.264 0.000 1.126 292 F CA -0.133 57.918 58.000 0.085 0.000 1.373 292 F CB -0.288 38.734 39.000 0.037 0.000 1.042 292 F HN -0.149 nan 8.300 nan 0.000 0.535 293 R N 1.333 122.018 120.500 0.309 0.000 3.298 293 R HA 0.296 4.636 4.340 0.000 0.000 0.249 293 R C 0.276 176.680 176.300 0.172 0.000 1.563 293 R CA -0.092 56.175 56.100 0.278 0.000 1.378 293 R CB -0.749 29.564 30.300 0.021 0.000 1.250 293 R HN 0.156 nan 8.270 nan 0.000 0.580 294 A N 1.085 123.991 122.820 0.142 0.000 2.363 294 A HA 0.351 4.671 4.320 0.000 0.000 0.270 294 A C -1.518 176.105 177.584 0.064 0.000 1.121 294 A CA -1.310 50.772 52.037 0.075 0.000 0.800 294 A CB 0.666 19.662 19.000 -0.007 0.000 1.052 294 A HN 0.019 nan 8.150 nan 0.000 0.493 295 P HA -0.179 nan 4.420 nan 0.000 0.216 295 P C 0.602 177.941 177.300 0.065 0.000 1.150 295 P CA 1.614 64.751 63.100 0.061 0.000 0.843 295 P CB 0.158 31.889 31.700 0.051 0.000 0.787 296 E N -0.878 119.342 120.200 0.035 0.000 2.418 296 E HA -0.048 4.302 4.350 0.000 0.000 0.197 296 E C 1.479 178.095 176.600 0.027 0.000 1.026 296 E CA 0.690 57.112 56.400 0.035 0.000 0.862 296 E CB -0.759 28.933 29.700 -0.013 0.000 0.799 296 E HN 0.309 nan 8.360 nan 0.000 0.518 297 L N -0.018 121.175 121.223 -0.051 0.000 2.616 297 L HA 0.232 4.572 4.340 0.000 0.000 0.229 297 L C 0.249 177.265 176.870 0.244 0.000 1.110 297 L CA -0.149 54.616 54.840 -0.125 0.000 0.884 297 L CB 0.030 41.816 42.059 -0.456 0.000 1.115 297 L HN 0.075 nan 8.230 nan 0.000 0.481 298 L N 0.659 121.959 121.223 0.127 0.000 2.276 298 L HA 0.518 4.859 4.340 0.000 0.000 0.286 298 L C 0.681 177.403 176.870 -0.247 0.000 1.061 298 L CA -0.464 54.355 54.840 -0.035 0.000 0.807 298 L CB 1.268 43.349 42.059 0.037 0.000 1.177 298 L HN -0.013 nan 8.230 nan 0.000 0.429 299 A N 5.157 127.549 122.820 -0.714 0.000 2.292 299 A HA 0.393 4.713 4.320 0.000 0.000 0.265 299 A C -1.603 175.819 177.584 -0.271 0.000 1.133 299 A CA -0.879 50.637 52.037 -0.869 0.000 0.807 299 A CB -0.265 18.194 19.000 -0.901 0.000 1.102 299 A HN 0.637 nan 8.150 nan 0.000 0.502 300 P HA -0.130 nan 4.420 nan 0.000 0.215 300 P C 1.016 178.282 177.300 -0.057 0.000 1.157 300 P CA 1.423 64.492 63.100 -0.051 0.000 0.863 300 P CB -0.157 31.534 31.700 -0.014 0.000 0.787 301 N N -0.354 118.300 118.700 -0.077 0.000 2.651 301 N HA -0.093 4.647 4.740 0.000 0.000 0.193 301 N C 1.334 176.817 175.510 -0.044 0.000 1.149 301 N CA 1.657 54.674 53.050 -0.055 0.000 0.933 301 N CB -1.144 37.308 38.487 -0.059 0.000 0.974 301 N HN 0.277 nan 8.380 nan 0.000 0.448 302 G N -0.816 107.953 108.800 -0.052 0.000 2.284 302 G HA2 -0.266 3.694 3.960 0.000 0.000 0.230 302 G HA3 -0.266 3.694 3.960 0.000 0.000 0.230 302 G C -0.204 174.710 174.900 0.023 0.000 1.021 302 G CA 0.315 45.414 45.100 -0.002 0.000 0.619 302 G HN 0.523 nan 8.290 nan 0.000 0.510 303 D N 0.473 120.849 120.400 -0.039 0.000 2.398 303 D HA 0.567 5.207 4.640 0.000 0.000 0.247 303 D C 1.141 177.350 176.300 -0.152 0.000 1.227 303 D CA -0.395 53.570 54.000 -0.058 0.000 0.980 303 D CB 0.502 41.236 40.800 -0.110 0.000 1.106 303 D HN 0.318 nan 8.370 nan 0.000 0.493 304 L N 0.924 122.029 121.223 -0.198 0.000 2.417 304 L HA 0.127 4.468 4.340 0.000 0.000 0.268 304 L C 0.100 176.888 176.870 -0.136 0.000 1.158 304 L CA -0.459 54.295 54.840 -0.144 0.000 0.819 304 L CB 0.199 42.124 42.059 -0.223 0.000 1.112 304 L HN 0.275 nan 8.230 nan 0.000 0.458 305 Y N 1.575 121.891 120.300 0.026 0.000 2.550 305 Y HA -0.114 4.436 4.550 0.000 0.000 0.343 305 Y C 1.480 177.189 175.900 -0.318 0.000 1.245 305 Y CA 0.436 58.469 58.100 -0.112 0.000 1.462 305 Y CB 0.144 38.560 38.460 -0.074 0.000 1.340 305 Y HN 0.557 nan 8.280 nan 0.000 0.604 306 N N 0.044 118.535 118.700 -0.347 0.000 2.205 306 N HA -0.194 4.546 4.740 0.000 0.000 0.186 306 N C 1.615 176.398 175.510 -1.211 0.000 1.015 306 N CA 1.415 53.938 53.050 -0.880 0.000 0.862 306 N CB -0.138 37.723 38.487 -1.044 0.000 0.986 306 N HN 0.505 nan 8.380 nan 0.000 0.429 307 V N -0.708 118.711 119.914 -0.825 0.000 2.287 307 V HA -0.234 3.886 4.120 0.000 0.000 0.248 307 V C 1.620 177.458 176.094 -0.426 0.000 1.053 307 V CA 1.627 63.569 62.300 -0.597 0.000 1.027 307 V CB -1.124 30.225 31.823 -0.789 0.000 0.646 307 V HN 0.115 nan 8.190 nan 0.000 0.447 308 F N 1.732 121.580 119.950 -0.171 0.000 2.186 308 F HA 0.153 4.680 4.527 0.000 0.000 0.299 308 F C 2.650 178.318 175.800 -0.220 0.000 1.090 308 F CA 0.942 58.838 58.000 -0.173 0.000 1.307 308 F CB -1.316 37.606 39.000 -0.130 0.000 1.019 308 F HN 0.158 nan 8.300 nan 0.000 0.489 309 A N -0.602 122.175 122.820 -0.072 0.000 1.969 309 A HA -0.146 4.175 4.320 0.000 0.000 0.218 309 A C 1.973 179.682 177.584 0.209 0.000 1.169 309 A CA 1.077 53.141 52.037 0.045 0.000 0.635 309 A CB -1.082 17.966 19.000 0.080 0.000 0.810 309 A HN 0.453 nan 8.150 nan 0.000 0.445 310 W N -0.236 121.099 121.300 0.059 0.000 2.388 310 W HA 0.032 4.692 4.660 0.000 0.000 0.294 310 W C 2.734 179.252 176.519 -0.001 0.000 1.212 310 W CA 0.533 57.903 57.345 0.041 0.000 1.271 310 W CB -1.143 28.310 29.460 -0.012 0.000 1.126 310 W HN 0.435 nan 8.180 nan 0.000 0.535 311 A N 0.302 123.218 122.820 0.160 0.000 1.902 311 A HA -0.159 4.161 4.320 0.000 0.000 0.217 311 A C 2.134 179.669 177.584 -0.082 0.000 1.181 311 A CA 1.544 53.590 52.037 0.016 0.000 0.623 311 A CB -1.030 17.944 19.000 -0.044 0.000 0.818 311 A HN 0.215 nan 8.150 nan 0.000 0.443 312 L N -0.575 120.529 121.223 -0.199 0.000 2.141 312 L HA -0.163 4.177 4.340 0.000 0.000 0.209 312 L C 1.874 178.719 176.870 -0.041 0.000 1.094 312 L CA 1.210 55.837 54.840 -0.354 0.000 0.763 312 L CB -0.757 40.654 42.059 -1.078 0.000 0.908 312 L HN 0.302 nan 8.230 nan 0.000 0.437 313 D N -0.042 120.491 120.400 0.221 0.000 2.144 313 D HA -0.131 4.509 4.640 0.000 0.000 0.199 313 D C 2.345 178.777 176.300 0.220 0.000 0.984 313 D CA 1.016 55.245 54.000 0.382 0.000 0.834 313 D CB -0.038 40.983 40.800 0.368 0.000 0.955 313 D HN 0.092 nan 8.370 nan 0.000 0.465 314 V N 1.082 121.077 119.914 0.134 0.000 2.358 314 V HA -0.200 3.921 4.120 0.000 0.000 0.246 314 V C 2.494 178.628 176.094 0.067 0.000 1.047 314 V CA 0.956 63.304 62.300 0.081 0.000 1.035 314 V CB -0.444 31.407 31.823 0.047 0.000 0.658 314 V HN 0.137 nan 8.190 nan 0.000 0.452 315 L N 0.934 122.179 121.223 0.036 0.000 2.042 315 L HA -0.153 4.187 4.340 0.000 0.000 0.210 315 L C 2.430 179.353 176.870 0.087 0.000 1.076 315 L CA 2.415 57.253 54.840 -0.004 0.000 0.749 315 L CB -0.886 41.099 42.059 -0.124 0.000 0.893 315 L HN 0.231 nan 8.230 nan 0.000 0.432 316 A N -0.322 122.642 122.820 0.241 0.000 1.858 316 A HA -0.196 4.125 4.320 0.000 0.000 0.216 316 A C 2.598 180.299 177.584 0.195 0.000 1.190 316 A CA 2.855 55.098 52.037 0.343 0.000 0.617 316 A CB -1.137 18.144 19.000 0.468 0.000 0.827 316 A HN 0.448 nan 8.150 nan 0.000 0.443 317 K N -0.146 120.345 120.400 0.152 0.000 2.009 317 K HA -0.183 4.137 4.320 0.000 0.000 0.210 317 K C 2.103 178.740 176.600 0.062 0.000 1.049 317 K CA 1.826 58.171 56.287 0.097 0.000 0.929 317 K CB -0.805 31.742 32.500 0.078 0.000 0.714 317 K HN 0.498 nan 8.250 nan 0.000 0.440 318 R N 0.170 120.699 120.500 0.049 0.000 2.083 318 R HA 0.012 4.353 4.340 0.000 0.000 0.237 318 R C 2.414 178.713 176.300 -0.001 0.000 1.137 318 R CA 1.656 57.768 56.100 0.019 0.000 0.951 318 R CB -0.702 29.605 30.300 0.011 0.000 0.851 318 R HN 0.552 nan 8.270 nan 0.000 0.434 319 L N 0.822 122.051 121.223 0.010 0.000 2.418 319 L HA 0.056 4.396 4.340 0.000 0.000 0.218 319 L C 2.397 179.276 176.870 0.015 0.000 1.125 319 L CA 0.498 55.334 54.840 -0.008 0.000 0.835 319 L CB -0.345 41.707 42.059 -0.012 0.000 0.953 319 L HN 0.172 nan 8.230 nan 0.000 0.454 320 R N 0.377 120.908 120.500 0.050 0.000 2.235 320 R HA -0.048 4.292 4.340 0.000 0.000 0.213 320 R C 1.784 178.102 176.300 0.031 0.000 1.059 320 R CA 1.280 57.415 56.100 0.058 0.000 0.997 320 R CB -0.447 29.902 30.300 0.082 0.000 0.884 320 R HN 0.307 nan 8.270 nan 0.000 0.462 321 S N -0.421 115.275 115.700 -0.007 0.000 2.540 321 S HA 0.257 4.727 4.470 0.000 0.000 0.218 321 S C 0.609 175.089 174.600 -0.199 0.000 0.977 321 S CA -0.703 57.471 58.200 -0.044 0.000 0.918 321 S CB 0.055 63.238 63.200 -0.028 0.000 0.806 321 S HN 0.139 nan 8.310 nan 0.000 0.496 322 M N 2.083 121.585 119.600 -0.163 0.000 2.255 322 M HA 0.304 4.784 4.480 0.000 0.000 0.336 322 M C -0.555 175.654 176.300 -0.151 0.000 1.135 322 M CA 0.011 55.172 55.300 -0.232 0.000 1.145 322 M CB 0.514 33.022 32.600 -0.153 0.000 1.473 322 M HN 0.281 nan 8.290 nan 0.000 0.462 323 H N 0.796 119.892 119.070 0.043 0.000 2.638 323 H HA 0.444 5.000 4.556 0.000 0.000 0.303 323 H C -1.083 174.222 175.328 -0.038 0.000 1.034 323 H CA -0.953 55.093 56.048 -0.003 0.000 1.225 323 H CB 0.755 30.623 29.762 0.178 0.000 1.394 323 H HN 0.314 nan 8.280 nan 0.000 0.477 324 V N 4.707 124.541 119.914 -0.133 0.000 2.427 324 V HA 0.289 4.410 4.120 0.000 0.000 0.286 324 V C -0.398 175.479 176.094 -0.362 0.000 1.034 324 V CA -0.506 61.743 62.300 -0.085 0.000 0.893 324 V CB 0.435 32.241 31.823 -0.028 0.000 0.982 324 V HN 0.504 nan 8.190 nan 0.000 0.452 325 F N 3.756 123.762 119.950 0.092 0.000 2.577 325 F HA 0.657 5.184 4.527 0.000 0.000 0.318 325 F C -0.141 175.700 175.800 0.068 0.000 1.065 325 F CA -1.060 56.984 58.000 0.073 0.000 0.929 325 F CB 1.676 40.716 39.000 0.066 0.000 1.237 325 F HN 0.148 nan 8.300 nan 0.000 0.468 326 I N 3.531 124.234 120.570 0.222 0.000 2.378 326 I HA 0.377 4.547 4.170 0.000 0.000 0.291 326 I C -1.073 175.102 176.117 0.096 0.000 0.992 326 I CA -0.670 60.714 61.300 0.139 0.000 1.154 326 I CB 1.522 39.577 38.000 0.091 0.000 1.315 326 I HN 0.374 nan 8.210 nan 0.000 0.448 327 L N 6.418 127.672 121.223 0.051 0.000 2.333 327 L HA 0.515 4.855 4.340 0.000 0.000 0.280 327 L C -0.573 176.209 176.870 -0.146 0.000 1.004 327 L CA -0.173 54.609 54.840 -0.096 0.000 0.820 327 L CB 1.558 43.490 42.059 -0.212 0.000 1.247 327 L HN 0.445 nan 8.230 nan 0.000 0.416 328 D N 2.958 123.264 120.400 -0.156 0.000 2.295 328 D HA 0.125 4.765 4.640 0.000 0.000 0.248 328 D C -0.285 175.895 176.300 -0.200 0.000 1.154 328 D CA 0.344 54.289 54.000 -0.091 0.000 0.857 328 D CB 0.632 41.405 40.800 -0.046 0.000 1.117 328 D HN 0.510 nan 8.370 nan 0.000 0.468 329 Y N 1.465 121.743 120.300 -0.037 0.000 2.493 329 Y HA 0.132 4.682 4.550 0.000 0.000 0.275 329 Y C 0.707 176.580 175.900 -0.045 0.000 1.183 329 Y CA -0.326 57.745 58.100 -0.048 0.000 1.258 329 Y CB 0.463 38.873 38.460 -0.083 0.000 1.108 329 Y HN 0.340 nan 8.280 nan 0.000 0.521 330 D N 1.755 122.191 120.400 0.060 0.000 2.896 330 D HA 0.107 4.747 4.640 0.000 0.000 0.240 330 D C -0.256 176.053 176.300 0.015 0.000 1.193 330 D CA 0.065 54.088 54.000 0.038 0.000 0.983 330 D CB -0.344 40.472 40.800 0.028 0.000 1.074 330 D HN 0.510 nan 8.370 nan 0.000 0.496 331 Q N -1.546 118.263 119.800 0.015 0.000 2.782 331 Q HA 0.349 4.689 4.340 0.000 0.000 0.308 331 Q C -0.614 175.392 176.000 0.010 0.000 0.883 331 Q CA -1.056 54.748 55.803 0.001 0.000 0.755 331 Q CB 0.125 28.849 28.738 -0.023 0.000 1.454 331 Q HN 0.076 nan 8.270 nan 0.000 0.452 332 S N -0.656 115.045 115.700 0.002 0.000 2.596 332 S HA 0.192 4.663 4.470 0.000 0.000 0.260 332 S C -1.875 172.730 174.600 0.009 0.000 1.336 332 S CA -0.391 57.813 58.200 0.007 0.000 0.993 332 S CB 0.370 63.569 63.200 -0.001 0.000 0.923 332 S HN 0.525 nan 8.310 nan 0.000 0.567 333 P HA -0.031 nan 4.420 nan 0.000 0.215 333 P C 1.593 178.892 177.300 -0.002 0.000 1.153 333 P CA 2.008 65.120 63.100 0.019 0.000 0.853 333 P CB -0.279 31.430 31.700 0.015 0.000 0.788 334 A N -0.520 122.293 122.820 -0.011 0.000 1.969 334 A HA -0.019 4.301 4.320 0.000 0.000 0.218 334 A C 2.413 179.979 177.584 -0.030 0.000 1.169 334 A CA 1.842 53.866 52.037 -0.021 0.000 0.635 334 A CB -1.749 17.240 19.000 -0.018 0.000 0.810 334 A HN 0.263 nan 8.150 nan 0.000 0.445 335 G N -0.576 108.206 108.800 -0.029 0.000 2.433 335 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 335 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 335 G C 1.601 176.461 174.900 -0.067 0.000 1.186 335 G CA 1.342 46.418 45.100 -0.041 0.000 0.779 335 G HN 0.510 nan 8.290 nan 0.000 0.543 336 C N 0.123 119.375 119.300 -0.080 0.000 2.413 336 C HA 0.020 4.480 4.460 0.000 0.000 0.276 336 C C 2.820 177.743 174.990 -0.112 0.000 1.248 336 C CA 0.848 59.776 59.018 -0.150 0.000 1.742 336 C CB -0.852 26.795 27.740 -0.154 0.000 2.017 336 C HN 0.502 nan 8.230 nan 0.000 0.481 337 R N 1.173 121.635 120.500 -0.063 0.000 2.096 337 R HA -0.178 4.162 4.340 0.000 0.000 0.240 337 R C 1.510 177.776 176.300 -0.058 0.000 1.139 337 R CA 2.234 58.303 56.100 -0.052 0.000 0.952 337 R CB -0.639 29.637 30.300 -0.040 0.000 0.854 337 R HN 0.505 nan 8.270 nan 0.000 0.436 338 D N -0.087 120.280 120.400 -0.056 0.000 2.162 338 D HA -0.026 4.614 4.640 0.000 0.000 0.203 338 D C 1.743 178.008 176.300 -0.059 0.000 0.967 338 D CA 1.246 55.215 54.000 -0.051 0.000 0.840 338 D CB -0.200 40.575 40.800 -0.041 0.000 0.972 338 D HN 0.349 nan 8.370 nan 0.000 0.482 339 A N 0.887 123.662 122.820 -0.075 0.000 1.902 339 A HA -0.138 4.182 4.320 0.000 0.000 0.217 339 A C 2.151 179.685 177.584 -0.084 0.000 1.181 339 A CA 1.002 52.990 52.037 -0.080 0.000 0.623 339 A CB -0.610 18.325 19.000 -0.108 0.000 0.818 339 A HN 0.256 nan 8.150 nan 0.000 0.443 340 L N -0.347 120.817 121.223 -0.099 0.000 2.156 340 L HA 0.013 4.353 4.340 0.000 0.000 0.208 340 L C 2.613 179.434 176.870 -0.083 0.000 1.095 340 L CA 1.938 56.724 54.840 -0.091 0.000 0.770 340 L CB -0.484 41.527 42.059 -0.081 0.000 0.914 340 L HN 0.324 nan 8.230 nan 0.000 0.439 341 L N -1.399 119.782 121.223 -0.070 0.000 2.201 341 L HA -0.072 4.268 4.340 0.000 0.000 0.212 341 L C 2.590 179.421 176.870 -0.066 0.000 1.105 341 L CA 2.443 57.245 54.840 -0.063 0.000 0.775 341 L CB -2.424 39.604 42.059 -0.051 0.000 0.913 341 L HN 0.574 nan 8.230 nan 0.000 0.440 342 Q N -0.441 119.322 119.800 -0.062 0.000 2.096 342 Q HA 0.012 4.353 4.340 0.000 0.000 0.197 342 Q C 2.260 178.220 176.000 -0.066 0.000 0.964 342 Q CA 1.355 57.127 55.803 -0.052 0.000 0.838 342 Q CB -0.666 28.050 28.738 -0.038 0.000 0.906 342 Q HN 0.840 nan 8.270 nan 0.000 0.444 343 L N 0.438 121.607 121.223 -0.090 0.000 2.093 343 L HA -0.131 4.209 4.340 0.000 0.000 0.208 343 L C 2.778 179.482 176.870 -0.276 0.000 1.085 343 L CA 1.725 56.476 54.840 -0.147 0.000 0.755 343 L CB -0.613 41.346 42.059 -0.167 0.000 0.904 343 L HN 0.357 nan 8.230 nan 0.000 0.435 344 T N -0.677 113.742 114.554 -0.225 0.000 2.759 344 T HA -0.185 4.165 4.350 0.000 0.000 0.269 344 T C 2.133 176.741 174.700 -0.153 0.000 1.042 344 T CA 1.646 63.619 62.100 -0.211 0.000 1.140 344 T CB -0.153 68.639 68.868 -0.128 0.000 0.864 344 T HN 0.329 nan 8.240 nan 0.000 0.455 345 S N 0.740 116.376 115.700 -0.105 0.000 2.374 345 S HA -0.053 4.417 4.470 0.000 0.000 0.227 345 S C 1.823 176.390 174.600 -0.055 0.000 1.037 345 S CA 1.168 59.329 58.200 -0.065 0.000 1.024 345 S CB -0.418 62.756 63.200 -0.044 0.000 0.861 345 S HN 0.623 nan 8.310 nan 0.000 0.456 346 G N 0.826 109.592 108.800 -0.058 0.000 4.084 346 G HA2 0.531 4.491 3.960 0.000 0.000 0.293 346 G HA3 0.531 4.491 3.960 0.000 0.000 0.293 346 G C -0.293 174.603 174.900 -0.008 0.000 1.303 346 G CA -0.371 44.722 45.100 -0.011 0.000 1.289 346 G HN 0.267 nan 8.290 nan 0.000 0.609 347 M N 0.777 120.338 119.600 -0.064 0.000 2.364 347 M HA 0.280 4.760 4.480 0.000 0.000 0.334 347 M C -0.152 176.167 176.300 0.031 0.000 1.107 347 M CA -0.759 54.517 55.300 -0.040 0.000 0.988 347 M CB 2.810 35.303 32.600 -0.178 0.000 1.673 347 M HN -0.183 nan 8.290 nan 0.000 0.441 348 V N 4.083 124.052 119.914 0.092 0.000 2.540 348 V HA -0.059 4.061 4.120 0.000 0.000 0.297 348 V C 0.253 176.406 176.094 0.099 0.000 1.024 348 V CA 0.416 62.769 62.300 0.090 0.000 1.105 348 V CB 0.103 32.017 31.823 0.153 0.000 0.938 348 V HN 0.828 nan 8.190 nan 0.000 0.482 349 Q N 2.611 122.434 119.800 0.037 0.000 2.169 349 Q HA 0.707 5.047 4.340 0.000 0.000 0.234 349 Q C 0.110 176.106 176.000 -0.007 0.000 0.980 349 Q CA -0.587 55.222 55.803 0.010 0.000 0.941 349 Q CB 1.939 30.652 28.738 -0.041 0.000 1.199 349 Q HN 0.923 nan 8.270 nan 0.000 0.496 350 T N -2.802 111.739 114.554 -0.022 0.000 2.883 350 T HA 0.473 4.823 4.350 0.000 0.000 0.296 350 T C -0.912 173.753 174.700 -0.058 0.000 1.117 350 T CA -0.831 61.258 62.100 -0.017 0.000 1.006 350 T CB 1.037 69.950 68.868 0.075 0.000 1.191 350 T HN 0.534 nan 8.240 nan 0.000 0.508 351 H N -0.707 118.401 119.070 0.063 0.000 2.508 351 H HA 0.642 5.198 4.556 0.000 0.000 0.358 351 H C 0.693 176.059 175.328 0.063 0.000 1.212 351 H CA -0.443 55.637 56.048 0.054 0.000 1.356 351 H CB 1.275 31.066 29.762 0.048 0.000 1.525 351 H HN 0.704 nan 8.280 nan 0.000 0.578 352 V N -1.042 118.998 119.914 0.209 0.000 3.234 352 V HA 0.247 4.367 4.120 0.000 0.000 0.317 352 V C 1.040 177.220 176.094 0.142 0.000 1.081 352 V CA -0.325 62.068 62.300 0.155 0.000 1.037 352 V CB 1.388 33.279 31.823 0.112 0.000 1.148 352 V HN 1.013 nan 8.190 nan 0.000 0.453 353 T N -2.209 112.433 114.554 0.146 0.000 3.086 353 T HA 0.347 4.697 4.350 0.000 0.000 0.250 353 T C 0.387 175.142 174.700 0.092 0.000 1.074 353 T CA 0.450 62.612 62.100 0.104 0.000 0.988 353 T CB -0.653 68.265 68.868 0.083 0.000 0.988 353 T HN 1.019 nan 8.240 nan 0.000 0.530 354 T N 0.275 114.891 114.554 0.103 0.000 2.977 354 T HA 0.326 4.676 4.350 0.000 0.000 0.345 354 T C -2.747 171.988 174.700 0.059 0.000 1.562 354 T CA -1.061 61.084 62.100 0.075 0.000 1.090 354 T CB 1.738 70.660 68.868 0.091 0.000 1.383 354 T HN -0.349 nan 8.240 nan 0.000 0.484 355 P HA -0.006 nan 4.420 nan 0.000 0.215 355 P C 1.629 178.938 177.300 0.015 0.000 1.153 355 P CA 1.094 64.210 63.100 0.027 0.000 0.853 355 P CB -0.158 31.553 31.700 0.020 0.000 0.788 356 G N -1.078 107.733 108.800 0.018 0.000 3.028 356 G HA2 -0.106 3.854 3.960 0.000 0.000 0.205 356 G HA3 -0.106 3.854 3.960 0.000 0.000 0.205 356 G C 1.262 176.148 174.900 -0.023 0.000 1.182 356 G CA 0.223 45.325 45.100 0.004 0.000 0.860 356 G HN 0.187 nan 8.290 nan 0.000 0.507 357 S N 0.078 115.758 115.700 -0.035 0.000 2.439 357 S HA 0.059 4.529 4.470 0.000 0.000 0.224 357 S C 2.297 176.755 174.600 -0.237 0.000 1.029 357 S CA -0.131 57.952 58.200 -0.195 0.000 0.946 357 S CB 0.040 63.225 63.200 -0.025 0.000 0.797 357 S HN 0.279 nan 8.310 nan 0.000 0.504 358 I N 2.311 122.818 120.570 -0.104 0.000 2.127 358 I HA -0.090 4.080 4.170 0.000 0.000 0.241 358 I C -0.787 175.273 176.117 -0.095 0.000 1.075 358 I CA 1.468 62.717 61.300 -0.084 0.000 1.334 358 I CB -2.785 35.191 38.000 -0.039 0.000 1.040 358 I HN 0.143 nan 8.210 nan 0.000 0.405 359 P HA -0.118 nan 4.420 nan 0.000 0.215 359 P C 1.796 179.047 177.300 -0.081 0.000 1.157 359 P CA 1.958 65.020 63.100 -0.062 0.000 0.874 359 P CB -0.167 31.507 31.700 -0.042 0.000 0.790 360 T N -0.268 114.216 114.554 -0.117 0.000 2.652 360 T HA -0.159 4.192 4.350 0.000 0.000 0.267 360 T C 1.806 176.416 174.700 -0.151 0.000 1.039 360 T CA 1.314 63.333 62.100 -0.134 0.000 1.153 360 T CB -1.103 67.625 68.868 -0.233 0.000 0.863 360 T HN 0.071 nan 8.240 nan 0.000 0.428 361 I N 0.653 121.087 120.570 -0.227 0.000 2.208 361 I HA -0.207 3.964 4.170 0.000 0.000 0.245 361 I C 2.935 178.985 176.117 -0.112 0.000 1.097 361 I CA 0.748 61.952 61.300 -0.160 0.000 1.363 361 I CB -0.501 37.405 38.000 -0.156 0.000 1.051 361 I HN 0.394 nan 8.210 nan 0.000 0.413 362 C N 1.258 120.495 119.300 -0.104 0.000 2.413 362 C HA -0.211 4.249 4.460 0.000 0.000 0.276 362 C C 2.547 177.491 174.990 -0.076 0.000 1.236 362 C CA 1.560 60.525 59.018 -0.089 0.000 1.735 362 C CB -0.995 26.703 27.740 -0.070 0.000 2.031 362 C HN 0.502 nan 8.230 nan 0.000 0.474 363 D N 0.263 120.627 120.400 -0.060 0.000 2.117 363 D HA -0.111 4.530 4.640 0.000 0.000 0.198 363 D C 1.950 178.232 176.300 -0.029 0.000 0.982 363 D CA 1.181 55.157 54.000 -0.039 0.000 0.828 363 D CB -0.703 40.079 40.800 -0.029 0.000 0.967 363 D HN 0.496 nan 8.370 nan 0.000 0.464 364 L N 1.352 122.559 121.223 -0.027 0.000 1.990 364 L HA -0.196 4.144 4.340 0.000 0.000 0.213 364 L C 2.174 179.042 176.870 -0.002 0.000 1.072 364 L CA 2.310 57.152 54.840 0.003 0.000 0.755 364 L CB -0.877 41.191 42.059 0.015 0.000 0.889 364 L HN -0.011 nan 8.230 nan 0.000 0.432 365 A N -0.781 121.992 122.820 -0.078 0.000 1.908 365 A HA -0.244 4.076 4.320 0.000 0.000 0.218 365 A C 2.372 179.903 177.584 -0.087 0.000 1.181 365 A CA 1.897 53.837 52.037 -0.163 0.000 0.627 365 A CB -0.583 18.258 19.000 -0.265 0.000 0.818 365 A HN 0.477 nan 8.150 nan 0.000 0.445 366 R N -0.553 119.912 120.500 -0.059 0.000 2.083 366 R HA -0.071 4.270 4.340 0.000 0.000 0.237 366 R C 2.336 178.634 176.300 -0.003 0.000 1.137 366 R CA 2.222 58.303 56.100 -0.032 0.000 0.951 366 R CB -1.208 29.074 30.300 -0.030 0.000 0.851 366 R HN 0.547 nan 8.270 nan 0.000 0.434 367 T N 0.543 115.101 114.554 0.006 0.000 2.777 367 T HA -0.116 4.234 4.350 0.000 0.000 0.266 367 T C 1.409 176.117 174.700 0.013 0.000 1.040 367 T CA 1.271 63.373 62.100 0.004 0.000 1.141 367 T CB -0.388 68.481 68.868 0.001 0.000 0.868 367 T HN 0.144 nan 8.240 nan 0.000 0.444 368 F N 2.567 122.447 119.950 -0.116 0.000 2.046 368 F HA -0.090 4.437 4.527 0.000 0.000 0.297 368 F C 2.498 178.199 175.800 -0.164 0.000 1.123 368 F CA 1.184 59.093 58.000 -0.151 0.000 1.199 368 F CB -0.993 37.892 39.000 -0.191 0.000 0.972 368 F HN 0.149 nan 8.300 nan 0.000 0.474 369 A N 0.887 123.842 122.820 0.224 0.000 1.859 369 A HA -0.284 4.036 4.320 0.000 0.000 0.217 369 A C 2.495 180.083 177.584 0.008 0.000 1.198 369 A CA 2.137 54.228 52.037 0.090 0.000 0.629 369 A CB -1.116 17.888 19.000 0.007 0.000 0.830 369 A HN 0.496 nan 8.150 nan 0.000 0.446 370 R N -0.320 120.176 120.500 -0.006 0.000 2.091 370 R HA -0.191 4.149 4.340 0.000 0.000 0.238 370 R C 2.191 178.457 176.300 -0.056 0.000 1.136 370 R CA 2.037 58.123 56.100 -0.024 0.000 0.959 370 R CB -0.284 30.004 30.300 -0.020 0.000 0.856 370 R HN 0.768 nan 8.270 nan 0.000 0.437 371 E N -0.502 119.642 120.200 -0.094 0.000 2.086 371 E HA -0.082 4.268 4.350 0.000 0.000 0.190 371 E C 1.499 177.990 176.600 -0.182 0.000 0.975 371 E CA 0.876 57.199 56.400 -0.130 0.000 0.813 371 E CB 0.208 29.822 29.700 -0.144 0.000 0.768 371 E HN 0.341 nan 8.360 nan 0.000 0.457 372 M N -0.195 119.230 119.600 -0.292 0.000 2.313 372 M HA 0.260 4.740 4.480 0.000 0.000 0.273 372 M C 0.827 176.983 176.300 -0.240 0.000 1.049 372 M CA -0.185 54.911 55.300 -0.339 0.000 1.004 372 M CB 1.678 33.889 32.600 -0.649 0.000 1.461 372 M HN -0.002 nan 8.290 nan 0.000 0.514 373 G N 0.676 109.398 108.800 -0.129 0.000 2.535 373 G HA2 0.432 4.392 3.960 0.000 0.000 0.282 373 G HA3 0.432 4.392 3.960 0.000 0.000 0.282 373 G C -0.248 174.631 174.900 -0.035 0.000 1.350 373 G CA -0.017 45.048 45.100 -0.058 0.000 1.039 373 G HN 0.353 nan 8.290 nan 0.000 0.509 374 E N 0.000 120.208 120.200 0.013 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.416 56.400 0.027 0.000 0.976 374 E CB 0.000 29.710 29.700 0.017 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440