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 1e2i_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAXXXHAPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRXXXXE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXPQ SNAGPRPHIG 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 0.000 176.387 176.300 0.145 0.000 1.140 46 M CA 0.000 55.371 55.300 0.119 0.000 0.988 46 M CB 0.000 32.674 32.600 0.124 0.000 1.302 47 P HA 0.745 nan 4.420 nan 0.000 0.281 47 P C -0.099 177.243 177.300 0.071 0.000 1.249 47 P CA -0.024 63.122 63.100 0.078 0.000 0.810 47 P CB 0.944 32.678 31.700 0.057 0.000 1.008 48 T N -0.886 113.678 114.554 0.016 0.000 2.942 48 T HA 0.705 5.055 4.350 -0.000 0.000 0.289 48 T C -0.792 173.901 174.700 -0.012 0.000 1.044 48 T CA -0.826 61.254 62.100 -0.034 0.000 1.023 48 T CB 1.225 70.029 68.868 -0.107 0.000 1.123 48 T HN 0.318 nan 8.240 nan 0.000 0.512 49 L N 1.298 122.515 121.223 -0.011 0.000 2.401 49 L HA 0.808 5.148 4.340 -0.000 0.000 0.266 49 L C -1.802 175.078 176.870 0.017 0.000 0.991 49 L CA -1.102 53.744 54.840 0.010 0.000 0.818 49 L CB 1.978 44.060 42.059 0.038 0.000 1.321 49 L HN 0.814 nan 8.230 nan 0.000 0.413 50 L N 4.704 125.934 121.223 0.013 0.000 2.325 50 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 50 L C -0.899 175.997 176.870 0.043 0.000 1.004 50 L CA -0.102 54.752 54.840 0.024 0.000 0.823 50 L CB 1.190 43.243 42.059 -0.009 0.000 1.236 50 L HN 0.640 nan 8.230 nan 0.000 0.415 51 R N 4.125 124.684 120.500 0.097 0.000 2.387 51 R HA 0.767 5.107 4.340 -0.000 0.000 0.314 51 R C -1.485 174.878 176.300 0.105 0.000 0.958 51 R CA -0.777 55.397 56.100 0.124 0.000 0.846 51 R CB 2.113 32.537 30.300 0.208 0.000 1.147 51 R HN 0.471 nan 8.270 nan 0.000 0.447 52 V N 4.513 124.457 119.914 0.051 0.000 2.482 52 V HA 0.309 4.429 4.120 -0.000 0.000 0.295 52 V C -1.216 174.937 176.094 0.100 0.000 1.026 52 V CA -0.927 61.435 62.300 0.103 0.000 0.856 52 V CB 1.332 33.190 31.823 0.058 0.000 1.001 52 V HN 0.630 nan 8.190 nan 0.000 0.424 53 Y N 4.693 125.145 120.300 0.253 0.000 2.353 53 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 53 Y C 0.260 176.284 175.900 0.205 0.000 0.972 53 Y CA -1.023 57.222 58.100 0.241 0.000 1.157 53 Y CB 1.171 39.715 38.460 0.141 0.000 1.157 53 Y HN 0.380 nan 8.280 nan 0.000 0.495 54 I N 4.340 125.106 120.570 0.328 0.000 2.337 54 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 54 I C 0.149 176.409 176.117 0.238 0.000 1.046 54 I CA -0.076 61.377 61.300 0.256 0.000 1.324 54 I CB 0.441 38.573 38.000 0.219 0.000 1.409 54 I HN 0.721 nan 8.210 nan 0.000 0.494 55 D N 3.237 123.749 120.400 0.187 0.000 2.867 55 D HA 0.722 5.362 4.640 -0.000 0.000 0.308 55 D C -0.226 176.027 176.300 -0.078 0.000 1.202 55 D CA 0.285 54.355 54.000 0.116 0.000 1.035 55 D CB 2.723 43.640 40.800 0.195 0.000 1.427 55 D HN 0.665 nan 8.370 nan 0.000 0.570 56 G N 0.188 108.696 108.800 -0.487 0.000 2.525 56 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.685 56 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.685 56 G C -2.949 171.425 174.900 -0.876 0.000 1.290 56 G CA -0.854 43.536 45.100 -1.182 0.000 0.915 56 G HN 0.381 nan 8.290 nan 0.000 0.548 57 P HA 0.194 nan 4.420 nan 0.000 0.267 57 P C 0.288 177.574 177.300 -0.023 0.000 1.200 57 P CA 0.005 63.013 63.100 -0.153 0.000 0.772 57 P CB 0.124 31.802 31.700 -0.037 0.000 0.855 58 H N 0.634 119.830 119.070 0.211 0.000 2.757 58 H HA 0.258 4.814 4.556 -0.001 0.000 0.370 58 H C 1.181 176.622 175.328 0.187 0.000 1.172 58 H CA 0.071 56.221 56.048 0.171 0.000 1.426 58 H CB -0.370 29.521 29.762 0.215 0.000 1.438 58 H HN 0.792 nan 8.280 nan 0.000 0.612 59 G N 1.485 110.385 108.800 0.167 0.000 2.143 59 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.249 59 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.249 59 G C 0.834 175.678 174.900 -0.093 0.000 0.981 59 G CA 0.491 45.663 45.100 0.120 0.000 0.665 59 G HN 0.602 nan 8.290 nan 0.000 0.528 60 M N -0.532 118.870 119.600 -0.331 0.000 2.501 60 M HA 0.339 4.819 4.480 -0.000 0.000 0.261 60 M C 1.918 177.878 176.300 -0.567 0.000 1.129 60 M CA 1.568 56.501 55.300 -0.612 0.000 1.126 60 M CB 0.486 32.540 32.600 -0.910 0.000 1.359 60 M HN 1.161 nan 8.290 nan 0.000 0.471 61 G N 0.598 109.138 108.800 -0.433 0.000 2.151 61 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.140 61 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.140 61 G C 0.668 175.477 174.900 -0.153 0.000 1.020 61 G CA -0.079 44.893 45.100 -0.213 0.000 0.688 61 G HN 0.322 nan 8.290 nan 0.000 0.500 62 K N -0.099 120.135 120.400 -0.276 0.000 2.009 62 K HA -0.094 4.225 4.320 -0.000 0.000 0.210 62 K C 2.490 179.144 176.600 0.089 0.000 1.049 62 K CA 1.917 58.195 56.287 -0.015 0.000 0.929 62 K CB -0.389 32.104 32.500 -0.011 0.000 0.714 62 K HN 0.284 nan 8.250 nan 0.000 0.440 63 T N 1.029 115.637 114.554 0.090 0.000 2.684 63 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 63 T C 2.012 176.751 174.700 0.064 0.000 1.036 63 T CA 1.928 64.108 62.100 0.133 0.000 1.148 63 T CB -0.405 68.562 68.868 0.165 0.000 0.863 63 T HN 0.308 nan 8.240 nan 0.000 0.436 64 T N 1.766 116.352 114.554 0.054 0.000 2.684 64 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 64 T C 2.281 176.989 174.700 0.014 0.000 1.036 64 T CA 1.761 63.882 62.100 0.034 0.000 1.148 64 T CB -0.778 68.114 68.868 0.041 0.000 0.863 64 T HN 0.402 nan 8.240 nan 0.000 0.436 65 T N 1.525 116.113 114.554 0.057 0.000 2.720 65 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 65 T C 2.381 177.055 174.700 -0.044 0.000 1.037 65 T CA 1.866 63.992 62.100 0.043 0.000 1.144 65 T CB -0.699 68.265 68.868 0.159 0.000 0.864 65 T HN 0.629 nan 8.240 nan 0.000 0.444 66 T N 1.206 115.703 114.554 -0.095 0.000 2.867 66 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 66 T C 1.980 176.441 174.700 -0.398 0.000 1.057 66 T CA 0.873 62.812 62.100 -0.267 0.000 1.136 66 T CB -0.265 68.393 68.868 -0.350 0.000 0.874 66 T HN 0.218 nan 8.240 nan 0.000 0.466 67 Q N 0.602 120.208 119.800 -0.323 0.000 2.124 67 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 67 Q C 2.526 178.450 176.000 -0.127 0.000 0.977 67 Q CA 1.188 56.860 55.803 -0.218 0.000 0.850 67 Q CB -0.441 28.261 28.738 -0.061 0.000 0.901 67 Q HN 0.550 nan 8.270 nan 0.000 0.429 68 L N 0.394 121.561 121.223 -0.093 0.000 2.046 68 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 68 L C 2.403 179.227 176.870 -0.077 0.000 1.077 68 L CA 0.618 55.420 54.840 -0.063 0.000 0.747 68 L CB -0.511 41.524 42.059 -0.039 0.000 0.896 68 L HN 0.246 nan 8.230 nan 0.000 0.432 69 L N -0.154 121.007 121.223 -0.102 0.000 2.056 69 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 69 L C 2.497 179.304 176.870 -0.103 0.000 1.078 69 L CA 1.792 56.572 54.840 -0.101 0.000 0.749 69 L CB -0.501 41.489 42.059 -0.115 0.000 0.901 69 L HN 0.053 nan 8.230 nan 0.000 0.433 70 V N 0.774 120.606 119.914 -0.138 0.000 2.407 70 V HA -0.204 3.915 4.120 -0.000 0.000 0.248 70 V C 2.892 178.946 176.094 -0.066 0.000 1.055 70 V CA 1.357 63.592 62.300 -0.108 0.000 1.049 70 V CB -1.199 30.547 31.823 -0.128 0.000 0.662 70 V HN 0.571 nan 8.190 nan 0.000 0.455 71 A N -0.682 122.103 122.820 -0.060 0.000 2.172 71 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 71 A C 2.123 179.686 177.584 -0.035 0.000 1.154 71 A CA 1.197 53.212 52.037 -0.037 0.000 0.701 71 A CB -0.395 18.587 19.000 -0.031 0.000 0.789 71 A HN 0.546 nan 8.150 nan 0.000 0.465 72 L N -1.229 119.969 121.223 -0.043 0.000 2.307 72 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 72 L C 1.744 178.592 176.870 -0.037 0.000 1.099 72 L CA 0.185 55.002 54.840 -0.039 0.000 0.816 72 L CB -0.415 41.616 42.059 -0.046 0.000 0.952 72 L HN 0.454 nan 8.230 nan 0.000 0.455 73 G N -0.610 108.165 108.800 -0.041 0.000 2.562 73 G HA2 0.167 4.127 3.960 -0.000 0.000 0.275 73 G HA3 0.167 4.127 3.960 -0.000 0.000 0.275 73 G C -0.285 174.598 174.900 -0.030 0.000 1.196 73 G CA -0.257 44.821 45.100 -0.038 0.000 0.908 73 G HN 0.013 nan 8.290 nan 0.000 0.524 74 S N -0.668 115.015 115.700 -0.027 0.000 2.510 74 S HA 0.112 4.582 4.470 -0.000 0.000 0.279 74 S C 1.904 176.491 174.600 -0.021 0.000 1.284 74 S CA -0.445 57.742 58.200 -0.022 0.000 1.059 74 S CB 0.430 63.618 63.200 -0.021 0.000 0.901 74 S HN 0.530 nan 8.310 nan 0.000 0.491 75 R N 3.939 124.429 120.500 -0.017 0.000 2.165 75 R HA -0.159 4.181 4.340 -0.000 0.000 0.254 75 R C 0.996 177.285 176.300 -0.018 0.000 1.153 75 R CA 2.426 58.517 56.100 -0.014 0.000 0.971 75 R CB -0.775 29.519 30.300 -0.010 0.000 0.878 75 R HN 0.607 nan 8.270 nan 0.000 0.449 76 D N -0.498 119.891 120.400 -0.019 0.000 2.339 76 D HA -0.024 4.616 4.640 -0.000 0.000 0.217 76 D C 0.205 176.490 176.300 -0.025 0.000 1.050 76 D CA 0.811 54.799 54.000 -0.021 0.000 0.856 76 D CB 0.198 40.988 40.800 -0.017 0.000 0.922 76 D HN 0.464 nan 8.370 nan 0.000 0.518 77 D N -0.144 120.239 120.400 -0.028 0.000 2.469 77 D HA 0.100 4.740 4.640 -0.000 0.000 0.215 77 D C 0.268 176.544 176.300 -0.041 0.000 1.154 77 D CA -0.305 53.676 54.000 -0.032 0.000 0.832 77 D CB 0.456 41.239 40.800 -0.028 0.000 1.008 77 D HN 0.191 nan 8.370 nan 0.000 0.506 78 I N 0.492 121.036 120.570 -0.044 0.000 2.649 78 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 78 I C -1.954 174.133 176.117 -0.050 0.000 1.222 78 I CA -0.820 60.448 61.300 -0.054 0.000 1.046 78 I CB 2.042 40.008 38.000 -0.056 0.000 1.272 78 I HN -0.291 nan 8.210 nan 0.000 0.425 79 V N 7.201 127.072 119.914 -0.071 0.000 2.656 79 V HA 0.399 4.519 4.120 -0.000 0.000 0.307 79 V C -1.184 174.880 176.094 -0.050 0.000 1.051 79 V CA -0.680 61.584 62.300 -0.060 0.000 0.893 79 V CB 1.966 33.732 31.823 -0.095 0.000 0.999 79 V HN 0.575 nan 8.190 nan 0.000 0.426 80 Y N 3.988 124.193 120.300 -0.158 0.000 2.330 80 Y HA 0.635 5.184 4.550 -0.001 0.000 0.336 80 Y C -0.285 175.501 175.900 -0.190 0.000 1.036 80 Y CA -1.435 56.562 58.100 -0.171 0.000 1.125 80 Y CB 1.768 40.179 38.460 -0.082 0.000 1.194 80 Y HN 0.355 nan 8.280 nan 0.000 0.469 81 V N 9.969 129.663 119.914 -0.367 0.000 2.304 81 V HA 0.295 4.415 4.120 -0.000 0.000 0.262 81 V C -2.009 173.753 176.094 -0.555 0.000 1.061 81 V CA -1.542 60.450 62.300 -0.512 0.000 0.872 81 V CB 0.301 31.685 31.823 -0.732 0.000 1.077 81 V HN 0.668 nan 8.190 nan 0.000 0.480 82 P HA 0.185 nan 4.420 nan 0.000 0.289 82 P C -0.190 177.041 177.300 -0.115 0.000 1.299 82 P CA -0.632 62.049 63.100 -0.699 0.000 0.766 82 P CB 0.960 32.287 31.700 -0.622 0.000 1.226 83 E N 1.188 121.350 120.200 -0.064 0.000 2.415 83 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 83 E C -1.640 174.787 176.600 -0.288 0.000 0.995 83 E CA -1.683 54.673 56.400 -0.074 0.000 0.915 83 E CB 0.044 29.774 29.700 0.049 0.000 0.951 83 E HN 0.221 nan 8.360 nan 0.000 0.449 84 P HA -0.002 nan 4.420 nan 0.000 0.220 84 P C 0.206 177.033 177.300 -0.790 0.000 1.806 84 P CA -0.078 62.593 63.100 -0.714 0.000 0.976 84 P CB 0.236 31.446 31.700 -0.816 0.000 1.952 85 M N 1.632 120.998 119.600 -0.390 0.000 2.108 85 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 85 M C 1.746 178.031 176.300 -0.026 0.000 1.066 85 M CA 2.139 57.398 55.300 -0.067 0.000 1.107 85 M CB -1.554 31.067 32.600 0.034 0.000 1.356 85 M HN -0.012 nan 8.290 nan 0.000 0.406 86 T N -0.795 113.694 114.554 -0.109 0.000 2.720 86 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 86 T C 1.559 176.214 174.700 -0.074 0.000 1.037 86 T CA 1.769 63.816 62.100 -0.088 0.000 1.144 86 T CB -0.570 68.223 68.868 -0.125 0.000 0.864 86 T HN 0.526 nan 8.240 nan 0.000 0.444 87 Y N 0.417 120.565 120.300 -0.252 0.000 2.145 87 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 87 Y C 2.093 177.995 175.900 0.003 0.000 1.145 87 Y CA 1.255 59.241 58.100 -0.190 0.000 1.148 87 Y CB -0.260 38.020 38.460 -0.300 0.000 0.981 87 Y HN 0.194 nan 8.280 nan 0.000 0.507 88 W N 0.853 122.214 121.300 0.101 0.000 2.309 88 W HA -0.179 4.480 4.660 -0.001 0.000 0.326 88 W C 2.561 179.056 176.519 -0.039 0.000 1.222 88 W CA 1.735 59.107 57.345 0.045 0.000 1.237 88 W CB -1.421 28.071 29.460 0.053 0.000 1.180 88 W HN 0.062 nan 8.180 nan 0.000 0.456 89 R N -0.377 120.253 120.500 0.216 0.000 2.193 89 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 89 R C 1.574 177.883 176.300 0.016 0.000 1.110 89 R CA 1.434 57.588 56.100 0.089 0.000 0.988 89 R CB -0.375 29.968 30.300 0.073 0.000 0.871 89 R HN 0.168 nan 8.270 nan 0.000 0.458 90 V N -0.820 119.078 119.914 -0.026 0.000 3.449 90 V HA -0.021 4.098 4.120 -0.000 0.000 0.208 90 V C 1.964 177.964 176.094 -0.156 0.000 1.269 90 V CA -0.049 62.206 62.300 -0.076 0.000 1.301 90 V CB -0.628 31.155 31.823 -0.067 0.000 1.306 90 V HN 0.022 nan 8.190 nan 0.000 0.531 91 L N 1.496 122.580 121.223 -0.231 0.000 1.990 91 L HA -0.108 4.232 4.340 -0.000 0.000 0.213 91 L C 2.518 179.043 176.870 -0.576 0.000 1.072 91 L CA 2.361 56.991 54.840 -0.350 0.000 0.755 91 L CB -1.225 40.628 42.059 -0.343 0.000 0.889 91 L HN 0.564 nan 8.230 nan 0.000 0.432 92 G N -1.197 106.995 108.800 -1.014 0.000 2.453 92 G HA2 0.369 4.329 3.960 -0.000 0.000 0.215 92 G HA3 0.369 4.329 3.960 -0.000 0.000 0.215 92 G C 0.446 175.180 174.900 -0.276 0.000 1.147 92 G CA 0.720 45.259 45.100 -0.935 0.000 0.802 92 G HN 0.549 nan 8.290 nan 0.000 0.535 93 A N -1.277 121.426 122.820 -0.195 0.000 2.438 93 A HA 0.644 4.964 4.320 -0.000 0.000 0.301 93 A C -0.774 176.775 177.584 -0.058 0.000 1.101 93 A CA 0.084 52.074 52.037 -0.077 0.000 0.621 93 A CB 0.206 19.195 19.000 -0.019 0.000 1.350 93 A HN 0.575 nan 8.150 nan 0.000 0.496 94 S N 0.831 116.513 115.700 -0.031 0.000 2.452 94 S HA 0.465 4.935 4.470 -0.000 0.000 0.284 94 S C -0.166 174.430 174.600 -0.008 0.000 1.171 94 S CA 0.164 58.351 58.200 -0.021 0.000 1.064 94 S CB -0.169 63.021 63.200 -0.017 0.000 0.967 94 S HN 0.729 nan 8.310 nan 0.000 0.484 95 E N 3.016 123.216 120.200 0.001 0.000 2.228 95 E HA -0.171 4.179 4.350 -0.000 0.000 0.213 95 E C 0.902 177.500 176.600 -0.004 0.000 1.282 95 E CA 0.946 57.349 56.400 0.006 0.000 0.707 95 E CB -2.341 27.359 29.700 -0.001 0.000 1.150 95 E HN 0.807 nan 8.360 nan 0.000 0.362 96 T N 0.016 114.566 114.554 -0.007 0.000 2.685 96 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 96 T C 1.976 176.624 174.700 -0.086 0.000 1.034 96 T CA 1.634 63.704 62.100 -0.050 0.000 1.149 96 T CB -0.074 68.750 68.868 -0.073 0.000 0.860 96 T HN 0.395 nan 8.240 nan 0.000 0.449 97 I N 1.061 121.567 120.570 -0.107 0.000 2.493 97 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 97 I C 2.794 178.931 176.117 0.034 0.000 1.160 97 I CA 0.807 62.063 61.300 -0.072 0.000 1.445 97 I CB -0.413 37.518 38.000 -0.115 0.000 1.086 97 I HN 0.191 nan 8.210 nan 0.000 0.433 98 A N 1.161 123.985 122.820 0.007 0.000 1.968 98 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 98 A C 2.031 179.638 177.584 0.038 0.000 1.169 98 A CA 1.411 53.460 52.037 0.020 0.000 0.638 98 A CB -0.467 18.532 19.000 -0.002 0.000 0.812 98 A HN 0.413 nan 8.150 nan 0.000 0.446 99 N N 0.314 119.027 118.700 0.021 0.000 2.216 99 N HA -0.051 4.689 4.740 -0.000 0.000 0.183 99 N C 1.683 177.207 175.510 0.022 0.000 1.017 99 N CA 1.338 54.400 53.050 0.019 0.000 0.861 99 N CB -0.392 38.098 38.487 0.005 0.000 0.986 99 N HN 0.543 nan 8.380 nan 0.000 0.428 100 I N 0.383 120.960 120.570 0.013 0.000 2.090 100 I HA -0.293 3.877 4.170 -0.000 0.000 0.236 100 I C 1.856 177.946 176.117 -0.044 0.000 1.064 100 I CA 1.319 62.596 61.300 -0.039 0.000 1.324 100 I CB -0.496 37.445 38.000 -0.099 0.000 1.044 100 I HN -0.002 nan 8.210 nan 0.000 0.399 101 Y N 0.841 121.121 120.300 -0.033 0.000 2.384 101 Y HA -0.231 4.320 4.550 0.002 0.000 0.289 101 Y C 2.732 178.640 175.900 0.014 0.000 1.152 101 Y CA 1.616 59.706 58.100 -0.016 0.000 1.258 101 Y CB -0.701 37.731 38.460 -0.046 0.000 0.979 101 Y HN 0.185 nan 8.280 nan 0.000 0.549 102 T N -1.820 112.815 114.554 0.135 0.000 3.035 102 T HA -0.078 4.272 4.350 -0.000 0.000 0.259 102 T C 1.856 176.626 174.700 0.116 0.000 1.078 102 T CA 1.514 63.685 62.100 0.117 0.000 1.132 102 T CB -0.199 68.712 68.868 0.071 0.000 0.900 102 T HN 0.312 nan 8.240 nan 0.000 0.480 103 T N 1.823 116.415 114.554 0.064 0.000 2.857 103 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 103 T C 2.050 176.767 174.700 0.029 0.000 1.048 103 T CA 1.083 63.205 62.100 0.038 0.000 1.139 103 T CB -0.205 68.672 68.868 0.014 0.000 0.874 103 T HN 0.250 nan 8.240 nan 0.000 0.455 104 Q N 0.699 120.509 119.800 0.017 0.000 2.119 104 Q HA -0.129 4.210 4.340 -0.000 0.000 0.201 104 Q C 2.070 178.096 176.000 0.044 0.000 0.972 104 Q CA 1.448 57.251 55.803 -0.001 0.000 0.847 104 Q CB -0.468 28.238 28.738 -0.054 0.000 0.903 104 Q HN 0.678 nan 8.270 nan 0.000 0.433 105 H N -0.029 119.042 119.070 0.001 0.000 2.421 105 H HA -0.010 4.547 4.556 0.001 0.000 0.298 105 H C 1.280 176.613 175.328 0.008 0.000 1.087 105 H CA 1.345 57.403 56.048 0.017 0.000 1.330 105 H CB 0.403 30.190 29.762 0.041 0.000 1.388 105 H HN 0.247 nan 8.280 nan 0.000 0.526 106 R N -0.048 120.474 120.500 0.037 0.000 2.276 106 R HA -0.025 4.315 4.340 -0.000 0.000 0.196 106 R C 2.208 178.483 176.300 -0.042 0.000 0.961 106 R CA 0.268 56.356 56.100 -0.020 0.000 1.024 106 R CB 0.102 30.422 30.300 0.034 0.000 0.940 106 R HN 0.204 nan 8.270 nan 0.000 0.480 107 L N 1.168 122.371 121.223 -0.033 0.000 2.131 107 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 107 L C 1.284 178.120 176.870 -0.057 0.000 1.087 107 L CA 1.810 56.629 54.840 -0.035 0.000 0.767 107 L CB -0.233 41.811 42.059 -0.025 0.000 0.917 107 L HN -0.073 nan 8.230 nan 0.000 0.441 108 D N -0.388 119.963 120.400 -0.081 0.000 2.087 108 D HA -0.197 4.443 4.640 -0.000 0.000 0.192 108 D C 2.101 178.337 176.300 -0.106 0.000 0.993 108 D CA 1.406 55.349 54.000 -0.095 0.000 0.828 108 D CB -0.248 40.482 40.800 -0.117 0.000 0.968 108 D HN 0.396 nan 8.370 nan 0.000 0.448 109 Q N -0.335 119.374 119.800 -0.152 0.000 1.998 109 Q HA -0.118 4.222 4.340 -0.000 0.000 0.209 109 Q C 1.415 177.371 176.000 -0.073 0.000 1.002 109 Q CA 1.893 57.622 55.803 -0.123 0.000 0.858 109 Q CB -0.421 28.234 28.738 -0.139 0.000 0.932 109 Q HN 0.482 nan 8.270 nan 0.000 0.416 110 G N 0.011 108.775 108.800 -0.060 0.000 2.188 110 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.112 110 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.112 110 G C 0.173 175.057 174.900 -0.028 0.000 1.048 110 G CA 0.210 45.287 45.100 -0.039 0.000 0.720 110 G HN 0.321 nan 8.290 nan 0.000 0.487 111 E N -0.336 119.848 120.200 -0.028 0.000 2.400 111 E HA 0.297 4.647 4.350 -0.000 0.000 0.195 111 E C 1.098 177.693 176.600 -0.007 0.000 1.012 111 E CA 0.884 57.275 56.400 -0.015 0.000 0.875 111 E CB 0.566 30.259 29.700 -0.012 0.000 0.859 111 E HN 0.824 nan 8.360 nan 0.000 0.498 112 I N -1.401 119.164 120.570 -0.009 0.000 2.644 112 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 112 I C 0.097 176.211 176.117 -0.005 0.000 1.180 112 I CA -1.252 60.047 61.300 -0.003 0.000 1.040 112 I CB 1.997 39.999 38.000 0.003 0.000 1.255 112 I HN -0.187 nan 8.210 nan 0.000 0.422 113 S N 4.188 119.887 115.700 -0.001 0.000 2.617 113 S HA 0.459 4.929 4.470 -0.000 0.000 0.255 113 S C 1.400 176.001 174.600 0.001 0.000 1.318 113 S CA 0.136 58.336 58.200 -0.001 0.000 0.978 113 S CB 1.252 64.453 63.200 0.002 0.000 0.961 113 S HN 1.003 nan 8.310 nan 0.000 0.582 114 A N 1.110 123.932 122.820 0.002 0.000 1.858 114 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 114 A C 2.324 179.918 177.584 0.017 0.000 1.190 114 A CA 1.787 53.828 52.037 0.007 0.000 0.617 114 A CB -2.000 17.005 19.000 0.008 0.000 0.827 114 A HN 1.207 nan 8.150 nan 0.000 0.443 115 G N 0.043 108.853 108.800 0.018 0.000 2.469 115 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 115 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 115 G C 1.069 175.982 174.900 0.022 0.000 1.150 115 G CA 1.395 46.508 45.100 0.022 0.000 0.763 115 G HN 0.501 nan 8.290 nan 0.000 0.561 116 D N 1.070 121.480 120.400 0.016 0.000 2.117 116 D HA -0.017 4.623 4.640 -0.000 0.000 0.197 116 D C 2.746 179.057 176.300 0.018 0.000 0.987 116 D CA 1.318 55.328 54.000 0.016 0.000 0.829 116 D CB -0.553 40.254 40.800 0.011 0.000 0.961 116 D HN 0.351 nan 8.370 nan 0.000 0.460 117 A N 0.877 123.707 122.820 0.016 0.000 1.929 117 A HA 0.129 4.448 4.320 -0.000 0.000 0.216 117 A C 2.281 179.881 177.584 0.026 0.000 1.176 117 A CA 1.696 53.742 52.037 0.015 0.000 0.628 117 A CB -0.600 18.404 19.000 0.006 0.000 0.816 117 A HN 0.217 nan 8.150 nan 0.000 0.444 118 A N 0.146 122.987 122.820 0.035 0.000 1.933 118 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 118 A C 2.299 179.919 177.584 0.061 0.000 1.175 118 A CA 2.100 54.170 52.037 0.054 0.000 0.628 118 A CB -1.155 17.879 19.000 0.057 0.000 0.814 118 A HN 1.106 nan 8.150 nan 0.000 0.444 119 V N -2.610 117.332 119.914 0.046 0.000 2.453 119 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 119 V C 2.147 178.272 176.094 0.053 0.000 1.048 119 V CA 1.972 64.300 62.300 0.048 0.000 1.049 119 V CB -1.247 30.597 31.823 0.035 0.000 0.672 119 V HN 0.190 nan 8.190 nan 0.000 0.457 120 V N -0.420 119.518 119.914 0.041 0.000 2.453 120 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 120 V C 2.580 178.698 176.094 0.040 0.000 1.048 120 V CA 2.511 64.832 62.300 0.036 0.000 1.049 120 V CB -0.633 31.203 31.823 0.023 0.000 0.672 120 V HN 0.485 nan 8.190 nan 0.000 0.457 121 M N 0.212 119.837 119.600 0.043 0.000 2.132 121 M HA -0.108 4.371 4.480 -0.000 0.000 0.263 121 M C 2.193 178.547 176.300 0.091 0.000 1.065 121 M CA 1.951 57.276 55.300 0.041 0.000 1.122 121 M CB -0.920 31.702 32.600 0.037 0.000 1.365 121 M HN 0.356 nan 8.290 nan 0.000 0.411 122 T N -0.265 114.378 114.554 0.148 0.000 2.708 122 T HA -0.131 4.218 4.350 -0.000 0.000 0.266 122 T C 1.903 176.764 174.700 0.270 0.000 1.037 122 T CA 2.001 64.264 62.100 0.272 0.000 1.146 122 T CB -0.584 68.409 68.868 0.207 0.000 0.865 122 T HN 0.628 nan 8.240 nan 0.000 0.435 123 S N 1.739 117.533 115.700 0.156 0.000 2.406 123 S HA 0.119 4.589 4.470 -0.000 0.000 0.228 123 S C 2.405 177.073 174.600 0.113 0.000 1.020 123 S CA 0.821 59.102 58.200 0.135 0.000 0.965 123 S CB -0.516 62.737 63.200 0.088 0.000 0.798 123 S HN 0.479 nan 8.310 nan 0.000 0.488 124 A N 1.747 124.611 122.820 0.072 0.000 1.902 124 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 124 A C 2.427 180.019 177.584 0.014 0.000 1.181 124 A CA 1.446 53.499 52.037 0.027 0.000 0.623 124 A CB -0.728 18.262 19.000 -0.016 0.000 0.818 124 A HN 0.502 nan 8.150 nan 0.000 0.443 125 Q N -0.711 119.090 119.800 0.002 0.000 2.084 125 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 125 Q C 2.101 178.081 176.000 -0.033 0.000 0.978 125 Q CA 1.570 57.311 55.803 -0.104 0.000 0.844 125 Q CB -0.474 28.058 28.738 -0.344 0.000 0.898 125 Q HN 0.794 nan 8.270 nan 0.000 0.426 126 I N 1.038 121.702 120.570 0.158 0.000 2.394 126 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 126 I C 2.223 178.453 176.117 0.189 0.000 1.136 126 I CA 1.716 63.179 61.300 0.271 0.000 1.425 126 I CB -0.065 38.182 38.000 0.412 0.000 1.079 126 I HN 0.296 nan 8.210 nan 0.000 0.425 127 T N -1.614 113.043 114.554 0.171 0.000 2.896 127 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 127 T C 1.906 176.764 174.700 0.263 0.000 1.050 127 T CA 0.785 63.016 62.100 0.219 0.000 1.140 127 T CB -0.281 68.704 68.868 0.195 0.000 0.877 127 T HN 0.169 nan 8.240 nan 0.000 0.457 128 M N 1.407 121.109 119.600 0.171 0.000 2.159 128 M HA 0.087 4.567 4.480 -0.000 0.000 0.263 128 M C 2.665 179.149 176.300 0.307 0.000 1.063 128 M CA 1.688 57.111 55.300 0.204 0.000 1.110 128 M CB -1.389 31.160 32.600 -0.085 0.000 1.374 128 M HN 0.575 nan 8.290 nan 0.000 0.411 129 G N -0.567 108.354 108.800 0.203 0.000 2.813 129 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.209 129 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.209 129 G C 1.505 176.461 174.900 0.093 0.000 1.150 129 G CA -0.010 45.244 45.100 0.256 0.000 0.785 129 G HN 0.263 nan 8.290 nan 0.000 0.535 130 M N 1.565 121.154 119.600 -0.018 0.000 2.082 130 M HA -0.064 4.416 4.480 -0.000 0.000 0.258 130 M C -0.563 175.581 176.300 -0.260 0.000 1.069 130 M CA 1.642 56.866 55.300 -0.128 0.000 1.102 130 M CB -1.174 31.335 32.600 -0.152 0.000 1.336 130 M HN 0.077 nan 8.290 nan 0.000 0.404 131 P HA -0.130 nan 4.420 nan 0.000 0.217 131 P C 1.045 178.264 177.300 -0.134 0.000 1.150 131 P CA 1.483 64.367 63.100 -0.360 0.000 0.832 131 P CB -0.496 30.896 31.700 -0.513 0.000 0.787 132 Y N 0.293 120.604 120.300 0.018 0.000 2.200 132 Y HA -0.019 4.530 4.550 -0.001 0.000 0.290 132 Y C 2.712 178.580 175.900 -0.053 0.000 1.137 132 Y CA 0.774 58.865 58.100 -0.016 0.000 1.163 132 Y CB -1.869 36.583 38.460 -0.012 0.000 0.988 132 Y HN -0.091 nan 8.280 nan 0.000 0.518 133 A N -0.372 122.518 122.820 0.115 0.000 1.877 133 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 133 A C 2.511 180.117 177.584 0.038 0.000 1.186 133 A CA 1.925 53.994 52.037 0.054 0.000 0.620 133 A CB -1.287 17.750 19.000 0.062 0.000 0.822 133 A HN 0.284 nan 8.150 nan 0.000 0.443 134 V N -0.374 119.558 119.914 0.030 0.000 2.358 134 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 134 V C 2.708 178.840 176.094 0.065 0.000 1.047 134 V CA 2.716 65.040 62.300 0.040 0.000 1.035 134 V CB -0.782 31.054 31.823 0.021 0.000 0.658 134 V HN 0.653 nan 8.190 nan 0.000 0.452 135 T N -0.496 114.103 114.554 0.075 0.000 2.684 135 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 135 T C 1.605 176.361 174.700 0.093 0.000 1.036 135 T CA 2.071 64.219 62.100 0.081 0.000 1.148 135 T CB -0.419 68.467 68.868 0.029 0.000 0.863 135 T HN 0.709 nan 8.240 nan 0.000 0.436 136 D N 0.832 121.265 120.400 0.055 0.000 2.123 136 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 136 D C 2.159 178.493 176.300 0.056 0.000 0.992 136 D CA 1.191 55.208 54.000 0.029 0.000 0.833 136 D CB -0.217 40.549 40.800 -0.058 0.000 0.954 136 D HN 0.373 nan 8.370 nan 0.000 0.455 137 A N -0.105 122.747 122.820 0.053 0.000 1.968 137 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 137 A C 2.395 180.024 177.584 0.077 0.000 1.169 137 A CA 1.620 53.691 52.037 0.056 0.000 0.638 137 A CB -0.742 18.286 19.000 0.045 0.000 0.812 137 A HN 0.331 nan 8.150 nan 0.000 0.446 138 V N -2.759 117.212 119.914 0.094 0.000 2.871 138 V HA 0.020 4.140 4.120 -0.000 0.000 0.256 138 V C 2.064 178.270 176.094 0.187 0.000 1.082 138 V CA 1.320 63.693 62.300 0.122 0.000 1.105 138 V CB -0.689 31.202 31.823 0.114 0.000 0.713 138 V HN 0.409 nan 8.190 nan 0.000 0.473 139 L N 0.445 121.773 121.223 0.176 0.000 2.209 139 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 139 L C 3.020 180.031 176.870 0.235 0.000 1.094 139 L CA 1.047 56.025 54.840 0.230 0.000 0.790 139 L CB -0.784 41.392 42.059 0.195 0.000 0.932 139 L HN 0.385 nan 8.230 nan 0.000 0.447 140 A N 1.379 124.289 122.820 0.150 0.000 1.909 140 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 140 A C -0.091 177.544 177.584 0.086 0.000 1.223 140 A CA 2.333 54.434 52.037 0.108 0.000 0.658 140 A CB -2.089 16.953 19.000 0.070 0.000 0.831 140 A HN 0.297 nan 8.150 nan 0.000 0.462 141 P HA -0.141 nan 4.420 nan 0.000 0.219 141 P C 0.919 178.143 177.300 -0.126 0.000 1.146 141 P CA 1.357 64.415 63.100 -0.070 0.000 0.808 141 P CB -0.262 31.349 31.700 -0.149 0.000 0.779 142 H N -1.610 117.494 119.070 0.057 0.000 2.551 142 H HA 0.103 4.659 4.556 0.000 0.000 0.266 142 H C 0.637 176.008 175.328 0.071 0.000 0.964 142 H CA 0.274 56.358 56.048 0.060 0.000 1.180 142 H CB 0.262 30.060 29.762 0.060 0.000 1.408 142 H HN 0.112 nan 8.280 nan 0.000 0.563 143 I N 2.044 122.722 120.570 0.180 0.000 2.301 143 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 143 I C 1.323 177.514 176.117 0.123 0.000 1.046 143 I CA -0.068 61.323 61.300 0.152 0.000 1.282 143 I CB 0.656 38.745 38.000 0.148 0.000 1.409 143 I HN 0.023 nan 8.210 nan 0.000 0.484 144 G N 4.636 113.518 108.800 0.137 0.000 2.531 144 G HA2 0.541 4.501 3.960 -0.000 0.000 0.253 144 G HA3 0.541 4.501 3.960 -0.000 0.000 0.253 144 G C 0.292 175.284 174.900 0.153 0.000 1.439 144 G CA -0.431 44.751 45.100 0.137 0.000 1.056 144 G HN 0.682 nan 8.290 nan 0.000 0.555 145 G N -1.326 107.583 108.800 0.181 0.000 2.599 145 G HA2 0.445 4.405 3.960 -0.000 0.000 0.264 145 G HA3 0.445 4.405 3.960 -0.000 0.000 0.264 145 G C 0.091 175.124 174.900 0.222 0.000 1.200 145 G CA -0.246 44.965 45.100 0.185 0.000 0.896 145 G HN 0.598 nan 8.290 nan 0.000 0.536 146 E N -0.856 119.443 120.200 0.165 0.000 2.683 146 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 146 E C 0.561 177.204 176.600 0.072 0.000 1.434 146 E CA 1.000 57.471 56.400 0.118 0.000 1.137 146 E CB 0.409 30.186 29.700 0.128 0.000 0.992 146 E HN 0.772 nan 8.360 nan 0.000 0.607 152 A N 1.008 123.910 122.820 0.137 0.000 2.288 152 A HA 0.703 5.023 4.320 -0.000 0.000 0.328 152 A C -2.150 175.457 177.584 0.039 0.000 1.123 152 A CA -1.420 50.653 52.037 0.060 0.000 0.861 152 A CB -0.182 18.834 19.000 0.028 0.000 1.272 152 A HN 0.496 nan 8.150 nan 0.000 0.490 153 P HA 0.228 nan 4.420 nan 0.000 0.271 153 P C -2.639 174.660 177.300 -0.003 0.000 1.238 153 P CA -0.790 62.317 63.100 0.011 0.000 0.794 153 P CB -0.810 30.899 31.700 0.014 0.000 0.959 154 P HA 0.095 nan 4.420 nan 0.000 0.265 154 P C -2.269 175.020 177.300 -0.019 0.000 1.193 154 P CA -0.786 62.302 63.100 -0.020 0.000 0.765 154 P CB -0.955 30.733 31.700 -0.020 0.000 0.823 155 P HA 0.049 nan 4.420 nan 0.000 0.271 155 P C 0.560 177.848 177.300 -0.019 0.000 1.218 155 P CA -0.097 62.988 63.100 -0.024 0.000 0.780 155 P CB 0.636 32.319 31.700 -0.028 0.000 0.901 156 A N 2.809 125.622 122.820 -0.011 0.000 2.015 156 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 156 A C 0.847 178.422 177.584 -0.015 0.000 1.163 156 A CA 1.310 53.343 52.037 -0.008 0.000 0.646 156 A CB -0.535 18.467 19.000 0.004 0.000 0.806 156 A HN 0.541 nan 8.150 nan 0.000 0.448 157 L N -1.788 119.424 121.223 -0.020 0.000 2.482 157 L HA 0.562 4.902 4.340 -0.000 0.000 0.263 157 L C -1.260 175.589 176.870 -0.035 0.000 0.957 157 L CA 0.071 54.893 54.840 -0.030 0.000 0.836 157 L CB 2.249 44.288 42.059 -0.033 0.000 1.324 157 L HN -0.080 nan 8.230 nan 0.000 0.406 158 T N 5.640 120.165 114.554 -0.050 0.000 2.809 158 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 158 T C -0.599 174.047 174.700 -0.091 0.000 0.992 158 T CA -0.229 61.837 62.100 -0.056 0.000 0.957 158 T CB 0.806 69.640 68.868 -0.057 0.000 0.942 158 T HN 0.448 nan 8.240 nan 0.000 0.439 159 L N 4.965 126.121 121.223 -0.112 0.000 2.280 159 L HA 0.523 4.863 4.340 -0.000 0.000 0.287 159 L C -0.579 176.128 176.870 -0.271 0.000 1.023 159 L CA -0.898 53.789 54.840 -0.255 0.000 0.819 159 L CB 0.844 42.703 42.059 -0.334 0.000 1.212 159 L HN 0.428 nan 8.230 nan 0.000 0.420 160 I N 3.879 124.298 120.570 -0.252 0.000 2.354 160 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 160 I C -0.312 175.759 176.117 -0.076 0.000 0.989 160 I CA -0.284 60.962 61.300 -0.090 0.000 1.188 160 I CB 1.236 39.209 38.000 -0.045 0.000 1.342 160 I HN 0.277 nan 8.210 nan 0.000 0.457 161 F N 3.203 123.136 119.950 -0.028 0.000 2.492 161 F HA 0.305 4.831 4.527 -0.000 0.000 0.327 161 F C 0.792 176.719 175.800 0.212 0.000 1.079 161 F CA -0.947 57.076 58.000 0.037 0.000 0.967 161 F CB 1.074 40.022 39.000 -0.087 0.000 1.169 161 F HN 0.348 nan 8.300 nan 0.000 0.472 162 D N 4.199 124.857 120.400 0.429 0.000 2.422 162 D HA 0.293 4.933 4.640 -0.000 0.000 0.227 162 D C -0.046 176.458 176.300 0.340 0.000 1.190 162 D CA 0.264 54.499 54.000 0.393 0.000 0.905 162 D CB -0.029 40.968 40.800 0.328 0.000 1.034 162 D HN 0.591 nan 8.370 nan 0.000 0.507 163 R N 1.293 121.963 120.500 0.283 0.000 1.324 163 R HA -0.171 4.169 4.340 -0.000 0.000 0.434 163 R C -0.470 175.879 176.300 0.081 0.000 1.325 163 R CA -0.040 56.125 56.100 0.109 0.000 1.172 163 R CB -0.617 29.598 30.300 -0.142 0.000 3.276 163 R HN 0.647 nan 8.270 nan 0.000 0.517 164 H N 2.430 121.415 119.070 -0.141 0.000 2.616 164 H HA 0.267 4.823 4.556 -0.000 0.000 0.353 164 H C -1.874 173.240 175.328 -0.357 0.000 1.170 164 H CA -2.160 53.697 56.048 -0.318 0.000 1.212 164 H CB 2.080 31.568 29.762 -0.457 0.000 1.653 164 H HN 0.205 nan 8.280 nan 0.000 0.537 165 P HA -0.165 nan 4.420 nan 0.000 0.217 165 P C 1.666 178.953 177.300 -0.022 0.000 1.148 165 P CA 1.857 64.807 63.100 -0.250 0.000 0.828 165 P CB -0.154 31.364 31.700 -0.303 0.000 0.783 166 I N -4.094 116.604 120.570 0.214 0.000 2.700 166 I HA -0.154 4.015 4.170 -0.000 0.000 0.261 166 I C 1.926 178.095 176.117 0.087 0.000 1.219 166 I CA 1.389 62.766 61.300 0.128 0.000 1.463 166 I CB -0.985 37.060 38.000 0.075 0.000 1.092 166 I HN -0.178 nan 8.210 nan 0.000 0.452 167 A N 1.617 124.500 122.820 0.105 0.000 1.902 167 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 167 A C 2.493 180.216 177.584 0.231 0.000 1.181 167 A CA 1.862 54.043 52.037 0.240 0.000 0.623 167 A CB -0.736 18.404 19.000 0.233 0.000 0.818 167 A HN 0.605 nan 8.150 nan 0.000 0.443 168 A N -1.394 121.492 122.820 0.110 0.000 2.147 168 A HA 0.434 4.754 4.320 -0.000 0.000 0.211 168 A C 1.640 179.177 177.584 -0.078 0.000 1.160 168 A CA 0.507 52.586 52.037 0.070 0.000 0.781 168 A CB -0.124 19.001 19.000 0.209 0.000 0.842 168 A HN 0.393 nan 8.150 nan 0.000 0.475 169 L N -1.054 120.163 121.223 -0.009 0.000 2.728 169 L HA 0.301 4.640 4.340 -0.000 0.000 0.238 169 L C 1.274 178.178 176.870 0.057 0.000 1.143 169 L CA 0.052 54.898 54.840 0.011 0.000 0.937 169 L CB 0.765 42.891 42.059 0.112 0.000 1.225 169 L HN 0.442 nan 8.230 nan 0.000 0.507 170 L N -2.798 118.434 121.223 0.015 0.000 2.376 170 L HA 0.131 4.471 4.340 -0.000 0.000 0.153 170 L C 1.862 178.706 176.870 -0.043 0.000 1.272 170 L CA 0.961 55.807 54.840 0.011 0.000 1.005 170 L CB -0.311 41.739 42.059 -0.016 0.000 2.027 170 L HN -0.049 nan 8.230 nan 0.000 0.495 171 C N 0.068 119.304 119.300 -0.107 0.000 2.473 171 C HA -0.090 4.370 4.460 -0.000 0.000 0.279 171 C C 2.495 177.351 174.990 -0.223 0.000 1.250 171 C CA 1.208 60.057 59.018 -0.281 0.000 1.713 171 C CB -1.156 26.241 27.740 -0.573 0.000 2.066 171 C HN 0.642 nan 8.230 nan 0.000 0.474 172 Y N 1.478 121.752 120.300 -0.043 0.000 2.145 172 Y HA -0.083 4.467 4.550 -0.001 0.000 0.286 172 Y C 0.060 175.930 175.900 -0.050 0.000 1.145 172 Y CA 1.930 60.018 58.100 -0.020 0.000 1.148 172 Y CB -2.030 36.425 38.460 -0.009 0.000 0.981 172 Y HN 0.308 nan 8.280 nan 0.000 0.507 173 P HA -0.218 nan 4.420 nan 0.000 0.215 173 P C 1.398 178.746 177.300 0.080 0.000 1.157 173 P CA 2.412 65.531 63.100 0.032 0.000 0.868 173 P CB -0.168 31.534 31.700 0.002 0.000 0.788 174 A N -0.148 122.695 122.820 0.038 0.000 1.933 174 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 174 A C 2.326 179.924 177.584 0.024 0.000 1.175 174 A CA 2.010 54.075 52.037 0.046 0.000 0.628 174 A CB -1.571 17.408 19.000 -0.035 0.000 0.814 174 A HN 0.195 nan 8.150 nan 0.000 0.444 175 A N -0.450 122.330 122.820 -0.068 0.000 1.902 175 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 175 A C 2.193 179.749 177.584 -0.047 0.000 1.181 175 A CA 1.405 53.385 52.037 -0.094 0.000 0.623 175 A CB -0.408 18.485 19.000 -0.178 0.000 0.818 175 A HN 0.366 nan 8.150 nan 0.000 0.443 176 R N -1.566 118.935 120.500 0.001 0.000 2.115 176 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 176 R C 1.980 178.301 176.300 0.035 0.000 1.111 176 R CA 1.521 57.627 56.100 0.009 0.000 0.976 176 R CB -1.100 29.220 30.300 0.033 0.000 0.870 176 R HN 0.767 nan 8.270 nan 0.000 0.445 177 Y N 1.561 121.838 120.300 -0.038 0.000 2.181 177 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 177 Y C 1.981 177.838 175.900 -0.072 0.000 1.146 177 Y CA 1.346 59.418 58.100 -0.046 0.000 1.164 177 Y CB -0.511 37.916 38.460 -0.055 0.000 0.982 177 Y HN -0.079 nan 8.280 nan 0.000 0.515 178 L N -0.436 120.562 121.223 -0.375 0.000 2.201 178 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 178 L C 1.998 178.698 176.870 -0.283 0.000 1.105 178 L CA 0.790 55.371 54.840 -0.432 0.000 0.775 178 L CB -0.441 41.473 42.059 -0.242 0.000 0.913 178 L HN 0.287 nan 8.230 nan 0.000 0.440 179 M N -0.751 118.740 119.600 -0.181 0.000 2.618 179 M HA 0.140 4.619 4.480 -0.000 0.000 0.240 179 M C 1.667 177.897 176.300 -0.116 0.000 1.123 179 M CA 0.862 56.087 55.300 -0.125 0.000 1.060 179 M CB -0.755 31.795 32.600 -0.084 0.000 1.535 179 M HN 0.398 nan 8.290 nan 0.000 0.507 180 G N 0.322 109.033 108.800 -0.148 0.000 2.179 180 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 180 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 180 G C 0.886 175.767 174.900 -0.033 0.000 0.977 180 G CA 0.775 45.814 45.100 -0.103 0.000 0.641 180 G HN 0.560 nan 8.290 nan 0.000 0.533 181 S N -0.896 114.793 115.700 -0.017 0.000 2.605 181 S HA 0.693 5.163 4.470 -0.000 0.000 0.217 181 S C 0.609 175.241 174.600 0.053 0.000 0.958 181 S CA 0.453 58.659 58.200 0.010 0.000 0.919 181 S CB 0.239 63.432 63.200 -0.011 0.000 0.780 181 S HN 0.519 nan 8.310 nan 0.000 0.507 182 M N 1.915 121.574 119.600 0.098 0.000 2.421 182 M HA 0.311 4.791 4.480 -0.000 0.000 0.287 182 M C -0.693 175.731 176.300 0.207 0.000 1.183 182 M CA -0.443 54.947 55.300 0.149 0.000 0.916 182 M CB 2.707 35.413 32.600 0.176 0.000 1.701 182 M HN 0.259 nan 8.290 nan 0.000 0.470 183 T N -1.387 113.254 114.554 0.145 0.000 2.904 183 T HA 0.423 4.773 4.350 -0.000 0.000 0.290 183 T C -1.959 172.747 174.700 0.010 0.000 1.018 183 T CA -1.472 60.696 62.100 0.113 0.000 1.075 183 T CB 0.853 69.751 68.868 0.051 0.000 0.986 183 T HN 0.438 nan 8.240 nan 0.000 0.523 184 P HA -0.105 nan 4.420 nan 0.000 0.217 184 P C 1.244 178.417 177.300 -0.211 0.000 1.150 184 P CA 1.125 63.982 63.100 -0.405 0.000 0.832 184 P CB 0.128 31.513 31.700 -0.525 0.000 0.787 185 Q N 0.438 120.122 119.800 -0.194 0.000 2.096 185 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 185 Q C 2.481 178.472 176.000 -0.016 0.000 0.982 185 Q CA 2.210 57.946 55.803 -0.111 0.000 0.850 185 Q CB -1.338 27.407 28.738 0.012 0.000 0.901 185 Q HN 0.229 nan 8.270 nan 0.000 0.422 186 A N -0.011 122.800 122.820 -0.015 0.000 1.930 186 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 186 A C 2.316 179.924 177.584 0.039 0.000 1.175 186 A CA 1.289 53.305 52.037 -0.033 0.000 0.627 186 A CB -0.690 18.328 19.000 0.031 0.000 0.815 186 A HN 0.228 nan 8.150 nan 0.000 0.443 187 V N 0.138 120.129 119.914 0.127 0.000 2.343 187 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 187 V C 2.489 178.676 176.094 0.154 0.000 1.051 187 V CA 1.882 64.327 62.300 0.242 0.000 1.036 187 V CB -0.664 31.268 31.823 0.183 0.000 0.654 187 V HN 0.578 nan 8.190 nan 0.000 0.451 188 L N -0.163 121.074 121.223 0.023 0.000 2.201 188 L HA -0.088 4.251 4.340 -0.000 0.000 0.212 188 L C 2.632 179.495 176.870 -0.012 0.000 1.105 188 L CA 1.134 55.941 54.840 -0.055 0.000 0.775 188 L CB -0.675 41.333 42.059 -0.084 0.000 0.913 188 L HN 0.368 nan 8.230 nan 0.000 0.440 189 A N -0.066 122.724 122.820 -0.050 0.000 1.930 189 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 189 A C 1.954 179.452 177.584 -0.143 0.000 1.175 189 A CA 1.234 53.190 52.037 -0.134 0.000 0.627 189 A CB -0.597 18.246 19.000 -0.262 0.000 0.815 189 A HN 0.266 nan 8.150 nan 0.000 0.443 190 F N -0.108 119.859 119.950 0.028 0.000 2.134 190 F HA -0.137 4.390 4.527 0.000 0.000 0.299 190 F C 2.474 178.284 175.800 0.016 0.000 1.097 190 F CA 1.311 59.330 58.000 0.033 0.000 1.264 190 F CB -0.818 38.210 39.000 0.047 0.000 1.001 190 F HN 0.025 nan 8.300 nan 0.000 0.479 191 V N -0.100 119.909 119.914 0.159 0.000 2.343 191 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 191 V C 2.568 178.685 176.094 0.038 0.000 1.051 191 V CA 1.752 64.088 62.300 0.060 0.000 1.036 191 V CB -1.345 30.450 31.823 -0.047 0.000 0.654 191 V HN 0.355 nan 8.190 nan 0.000 0.451 192 A N -0.606 122.229 122.820 0.025 0.000 2.070 192 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 192 A C 2.028 179.632 177.584 0.033 0.000 1.159 192 A CA 1.427 53.477 52.037 0.023 0.000 0.656 192 A CB -0.438 18.571 19.000 0.015 0.000 0.800 192 A HN 0.561 nan 8.150 nan 0.000 0.453 193 L N -0.395 120.861 121.223 0.056 0.000 2.592 193 L HA 0.242 4.582 4.340 -0.000 0.000 0.227 193 L C 0.115 177.030 176.870 0.075 0.000 1.127 193 L CA -0.389 54.492 54.840 0.067 0.000 0.884 193 L CB -0.163 41.952 42.059 0.092 0.000 1.065 193 L HN 0.244 nan 8.230 nan 0.000 0.457 194 I N 2.549 123.163 120.570 0.074 0.000 2.752 194 I HA -0.012 4.158 4.170 -0.000 0.000 0.289 194 I C -1.675 174.467 176.117 0.042 0.000 1.197 194 I CA -1.425 59.912 61.300 0.062 0.000 1.432 194 I CB 0.205 38.237 38.000 0.053 0.000 1.359 194 I HN -0.110 nan 8.210 nan 0.000 0.571 195 P HA 0.170 nan 4.420 nan 0.000 0.272 195 P C -2.499 174.814 177.300 0.022 0.000 1.223 195 P CA -1.474 61.639 63.100 0.021 0.000 0.784 195 P CB -0.408 31.295 31.700 0.005 0.000 0.923 196 P HA -0.003 nan 4.420 nan 0.000 0.264 196 P C -0.207 177.108 177.300 0.024 0.000 1.183 196 P CA 0.687 63.799 63.100 0.021 0.000 0.763 196 P CB -0.280 31.432 31.700 0.020 0.000 0.807 197 T N 5.146 119.712 114.554 0.020 0.000 2.769 197 T HA 0.126 4.476 4.350 -0.000 0.000 0.293 197 T C 0.520 175.235 174.700 0.025 0.000 0.931 197 T CA -0.254 61.855 62.100 0.016 0.000 1.139 197 T CB -0.201 68.654 68.868 -0.023 0.000 0.881 197 T HN 0.089 nan 8.240 nan 0.000 0.532 198 L N 5.798 127.051 121.223 0.050 0.000 2.452 198 L HA 0.309 4.649 4.340 -0.000 0.000 0.267 198 L C -1.739 175.178 176.870 0.078 0.000 1.188 198 L CA -2.469 52.415 54.840 0.073 0.000 0.821 198 L CB -0.654 41.469 42.059 0.107 0.000 1.102 198 L HN 0.378 nan 8.230 nan 0.000 0.470 199 P HA 0.113 nan 4.420 nan 0.000 0.267 199 P C 0.485 177.879 177.300 0.156 0.000 1.201 199 P CA 0.570 63.736 63.100 0.111 0.000 0.775 199 P CB 0.432 32.203 31.700 0.118 0.000 0.854 200 G N 1.260 110.191 108.800 0.218 0.000 2.249 200 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.273 200 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.273 200 G C 0.090 175.170 174.900 0.299 0.000 1.036 200 G CA 0.077 45.348 45.100 0.284 0.000 0.824 200 G HN 0.570 nan 8.290 nan 0.000 0.504 201 T N 1.774 116.466 114.554 0.229 0.000 2.863 201 T HA 0.298 4.648 4.350 -0.000 0.000 0.299 201 T C 0.372 175.229 174.700 0.261 0.000 0.973 201 T CA -0.320 61.917 62.100 0.228 0.000 0.994 201 T CB 0.189 69.062 68.868 0.010 0.000 0.961 201 T HN 0.358 nan 8.240 nan 0.000 0.552 202 N N 4.330 123.278 118.700 0.412 0.000 2.420 202 N HA 0.337 5.077 4.740 -0.000 0.000 0.249 202 N C -0.502 175.272 175.510 0.440 0.000 1.033 202 N CA -0.210 53.121 53.050 0.469 0.000 0.944 202 N CB 1.407 40.159 38.487 0.441 0.000 1.113 202 N HN 0.528 nan 8.380 nan 0.000 0.502 203 I N 1.851 122.614 120.570 0.322 0.000 2.404 203 I HA 0.272 4.442 4.170 -0.000 0.000 0.293 203 I C -0.158 176.138 176.117 0.300 0.000 0.992 203 I CA -1.022 60.431 61.300 0.256 0.000 1.149 203 I CB 2.000 40.027 38.000 0.044 0.000 1.315 203 I HN -0.013 nan 8.210 nan 0.000 0.446 204 V N 7.341 127.428 119.914 0.288 0.000 2.328 204 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 204 V C 0.213 176.426 176.094 0.198 0.000 1.021 204 V CA -0.421 62.033 62.300 0.256 0.000 0.838 204 V CB 1.164 33.108 31.823 0.201 0.000 0.999 204 V HN 0.491 nan 8.190 nan 0.000 0.447 205 L N 3.623 124.949 121.223 0.172 0.000 2.358 205 L HA 0.844 5.183 4.340 -0.000 0.000 0.268 205 L C 0.827 177.791 176.870 0.157 0.000 1.032 205 L CA -0.463 54.458 54.840 0.135 0.000 0.805 205 L CB 1.512 43.655 42.059 0.139 0.000 1.253 205 L HN 0.697 nan 8.230 nan 0.000 0.452 206 G N -0.156 108.742 108.800 0.162 0.000 2.432 206 G HA2 0.695 4.655 3.960 -0.000 0.000 0.331 206 G HA3 0.695 4.655 3.960 -0.000 0.000 0.331 206 G C -1.402 173.603 174.900 0.173 0.000 1.170 206 G CA -0.462 44.824 45.100 0.309 0.000 0.943 206 G HN 0.720 nan 8.290 nan 0.000 0.483 207 A N 0.366 123.291 122.820 0.174 0.000 2.342 207 A HA 0.840 5.160 4.320 -0.000 0.000 0.323 207 A C -1.216 176.424 177.584 0.093 0.000 1.125 207 A CA -0.593 51.502 52.037 0.096 0.000 0.785 207 A CB 1.683 20.717 19.000 0.056 0.000 1.221 207 A HN 1.411 nan 8.150 nan 0.000 0.463 208 L N 3.189 124.442 121.223 0.049 0.000 2.787 208 L HA 0.490 4.830 4.340 -0.000 0.000 0.260 208 L C -2.825 174.071 176.870 0.043 0.000 0.921 208 L CA -0.806 54.047 54.840 0.023 0.000 0.984 208 L CB 1.945 43.958 42.059 -0.077 0.000 1.519 208 L HN 0.476 nan 8.230 nan 0.000 0.452 209 P HA 0.070 nan 4.420 nan 0.000 0.264 209 P C 0.431 177.783 177.300 0.088 0.000 1.183 209 P CA 0.198 63.331 63.100 0.056 0.000 0.763 209 P CB 0.658 32.383 31.700 0.041 0.000 0.807 210 E N 2.626 122.876 120.200 0.083 0.000 2.097 210 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 210 E C 1.111 177.755 176.600 0.073 0.000 1.000 210 E CA 1.816 58.267 56.400 0.085 0.000 0.804 210 E CB -0.042 29.679 29.700 0.035 0.000 0.740 210 E HN 0.553 nan 8.360 nan 0.000 0.454 211 D N 0.284 120.715 120.400 0.050 0.000 2.104 211 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 211 D C 1.914 178.247 176.300 0.054 0.000 0.994 211 D CA 1.234 55.258 54.000 0.040 0.000 0.830 211 D CB -0.722 40.095 40.800 0.028 0.000 0.959 211 D HN 0.172 nan 8.370 nan 0.000 0.452 212 R N -0.824 119.714 120.500 0.062 0.000 2.115 212 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 212 R C 2.511 178.873 176.300 0.103 0.000 1.111 212 R CA 1.166 57.304 56.100 0.062 0.000 0.976 212 R CB -0.551 29.775 30.300 0.044 0.000 0.870 212 R HN 0.531 nan 8.270 nan 0.000 0.445 213 H N 0.369 119.436 119.070 -0.005 0.000 2.357 213 H HA -0.025 4.531 4.556 -0.001 0.000 0.301 213 H C 2.144 177.461 175.328 -0.018 0.000 1.082 213 H CA 1.195 57.230 56.048 -0.022 0.000 1.342 213 H CB 0.160 29.900 29.762 -0.036 0.000 1.389 213 H HN 0.069 nan 8.280 nan 0.000 0.511 214 I N 0.797 121.417 120.570 0.083 0.000 2.208 214 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 214 I C 1.804 177.943 176.117 0.037 0.000 1.097 214 I CA 1.427 62.730 61.300 0.004 0.000 1.363 214 I CB -0.154 37.842 38.000 -0.007 0.000 1.051 214 I HN 0.357 nan 8.210 nan 0.000 0.413 215 D N 0.179 120.609 120.400 0.051 0.000 2.117 215 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 215 D C 2.197 178.528 176.300 0.051 0.000 0.982 215 D CA 0.984 55.010 54.000 0.042 0.000 0.828 215 D CB -0.254 40.567 40.800 0.036 0.000 0.967 215 D HN 0.192 nan 8.370 nan 0.000 0.464 216 R N 0.027 120.572 120.500 0.074 0.000 2.073 216 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 216 R C 2.183 178.530 176.300 0.078 0.000 1.134 216 R CA 0.760 56.900 56.100 0.068 0.000 0.952 216 R CB -0.451 29.883 30.300 0.056 0.000 0.850 216 R HN 0.083 nan 8.270 nan 0.000 0.433 217 L N 1.288 122.580 121.223 0.115 0.000 1.990 217 L HA -0.080 4.260 4.340 -0.000 0.000 0.213 217 L C 0.622 177.522 176.870 0.049 0.000 1.072 217 L CA 1.988 56.882 54.840 0.090 0.000 0.755 217 L CB -0.972 41.117 42.059 0.050 0.000 0.889 217 L HN 0.235 nan 8.230 nan 0.000 0.432 218 A N -0.428 122.412 122.820 0.033 0.000 2.594 218 A HA 0.034 4.354 4.320 -0.000 0.000 0.291 218 A C 1.174 178.768 177.584 0.018 0.000 1.374 218 A CA 0.515 52.563 52.037 0.019 0.000 1.025 218 A CB -0.471 18.538 19.000 0.015 0.000 1.072 218 A HN 0.571 nan 8.150 nan 0.000 0.555 219 K N 0.662 121.070 120.400 0.013 0.000 2.424 219 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 219 K C 0.688 177.288 176.600 -0.000 0.000 1.279 219 K CA 0.463 56.756 56.287 0.011 0.000 0.918 219 K CB 0.325 32.835 32.500 0.017 0.000 1.287 219 K HN 0.801 nan 8.250 nan 0.000 0.502 226 R N 0.505 120.717 120.500 -0.480 0.000 2.892 226 R HA 0.442 4.782 4.340 -0.000 0.000 0.265 226 R C -0.574 175.701 176.300 -0.042 0.000 1.025 226 R CA -1.260 54.752 56.100 -0.147 0.000 0.982 226 R CB 1.222 31.482 30.300 -0.065 0.000 1.185 226 R HN 0.344 nan 8.270 nan 0.000 0.484 227 L N 2.413 123.630 121.223 -0.009 0.000 2.505 227 L HA 0.055 4.395 4.340 -0.000 0.000 0.275 227 L C -0.566 176.357 176.870 0.087 0.000 1.264 227 L CA 0.743 55.603 54.840 0.032 0.000 1.148 227 L CB -0.703 41.366 42.059 0.017 0.000 1.377 227 L HN 0.376 nan 8.230 nan 0.000 0.442 228 D N 3.295 123.785 120.400 0.149 0.000 2.473 228 D HA 0.087 4.726 4.640 -0.000 0.000 0.226 228 D C 0.906 177.271 176.300 0.108 0.000 1.089 228 D CA -0.393 53.702 54.000 0.159 0.000 0.883 228 D CB 1.050 41.990 40.800 0.234 0.000 1.029 228 D HN 0.337 nan 8.370 nan 0.000 0.517 229 L N 3.255 124.510 121.223 0.053 0.000 2.141 229 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 229 L C 2.464 179.333 176.870 -0.002 0.000 1.094 229 L CA 1.309 56.154 54.840 0.009 0.000 0.763 229 L CB -0.720 41.338 42.059 -0.002 0.000 0.908 229 L HN 0.488 nan 8.230 nan 0.000 0.437 230 A N -1.088 121.737 122.820 0.008 0.000 1.902 230 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 230 A C 2.297 179.872 177.584 -0.014 0.000 1.181 230 A CA 2.071 54.100 52.037 -0.012 0.000 0.623 230 A CB -0.541 18.451 19.000 -0.014 0.000 0.818 230 A HN 0.385 nan 8.150 nan 0.000 0.443 231 M N -0.778 118.832 119.600 0.016 0.000 2.229 231 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 231 M C 1.775 178.099 176.300 0.040 0.000 1.063 231 M CA 1.462 56.779 55.300 0.028 0.000 1.114 231 M CB -0.577 32.058 32.600 0.058 0.000 1.387 231 M HN 0.313 nan 8.290 nan 0.000 0.420 232 L N 0.436 121.673 121.223 0.023 0.000 2.046 232 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 232 L C 2.295 179.108 176.870 -0.096 0.000 1.077 232 L CA 2.185 56.977 54.840 -0.080 0.000 0.747 232 L CB -1.212 40.744 42.059 -0.172 0.000 0.896 232 L HN 0.340 nan 8.230 nan 0.000 0.432 233 A N -0.578 122.204 122.820 -0.064 0.000 1.898 233 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 233 A C 2.445 179.999 177.584 -0.051 0.000 1.181 233 A CA 1.630 53.634 52.037 -0.055 0.000 0.620 233 A CB -1.116 17.855 19.000 -0.047 0.000 0.819 233 A HN 0.561 nan 8.150 nan 0.000 0.442 234 A N -0.375 122.412 122.820 -0.054 0.000 1.902 234 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 234 A C 2.089 179.628 177.584 -0.075 0.000 1.181 234 A CA 1.731 53.725 52.037 -0.071 0.000 0.623 234 A CB -0.544 18.409 19.000 -0.079 0.000 0.818 234 A HN 0.565 nan 8.150 nan 0.000 0.443 235 I N -0.473 120.060 120.570 -0.063 0.000 2.394 235 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 235 I C 2.367 178.518 176.117 0.057 0.000 1.136 235 I CA 1.206 62.466 61.300 -0.066 0.000 1.425 235 I CB -0.277 37.669 38.000 -0.090 0.000 1.079 235 I HN 0.231 nan 8.210 nan 0.000 0.425 236 R N -0.297 120.223 120.500 0.034 0.000 2.092 236 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 236 R C 2.456 178.796 176.300 0.066 0.000 1.119 236 R CA 1.383 57.532 56.100 0.081 0.000 0.970 236 R CB -0.402 29.927 30.300 0.048 0.000 0.864 236 R HN 0.325 nan 8.270 nan 0.000 0.440 237 R N 0.684 121.187 120.500 0.006 0.000 2.073 237 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 237 R C 2.008 178.283 176.300 -0.042 0.000 1.134 237 R CA 1.546 57.633 56.100 -0.021 0.000 0.952 237 R CB -0.283 29.987 30.300 -0.051 0.000 0.850 237 R HN 0.033 nan 8.270 nan 0.000 0.433 238 V N 0.364 120.227 119.914 -0.085 0.000 2.287 238 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 238 V C 1.974 177.941 176.094 -0.211 0.000 1.053 238 V CA 1.850 64.043 62.300 -0.178 0.000 1.027 238 V CB -0.655 31.001 31.823 -0.277 0.000 0.646 238 V HN 0.375 nan 8.190 nan 0.000 0.447 239 Y N 1.131 121.390 120.300 -0.068 0.000 2.293 239 Y HA -0.056 4.494 4.550 0.000 0.000 0.291 239 Y C 2.474 178.363 175.900 -0.019 0.000 1.137 239 Y CA 1.377 59.456 58.100 -0.035 0.000 1.202 239 Y CB -0.950 37.502 38.460 -0.012 0.000 0.990 239 Y HN 0.271 nan 8.280 nan 0.000 0.537 240 G N -0.143 108.720 108.800 0.105 0.000 2.421 240 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 240 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 240 G C 1.669 176.582 174.900 0.022 0.000 1.171 240 G CA 0.979 46.117 45.100 0.063 0.000 0.775 240 G HN 0.345 nan 8.290 nan 0.000 0.543 241 L N -0.243 120.967 121.223 -0.022 0.000 2.042 241 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 241 L C 2.710 179.543 176.870 -0.062 0.000 1.076 241 L CA 0.762 55.571 54.840 -0.053 0.000 0.749 241 L CB -0.486 41.516 42.059 -0.094 0.000 0.893 241 L HN 0.261 nan 8.230 nan 0.000 0.432 242 L N 0.270 121.443 121.223 -0.083 0.000 2.012 242 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 242 L C 2.635 179.495 176.870 -0.016 0.000 1.073 242 L CA 2.137 56.927 54.840 -0.084 0.000 0.748 242 L CB -0.754 41.225 42.059 -0.133 0.000 0.891 242 L HN 0.149 nan 8.230 nan 0.000 0.431 243 A N -0.380 122.457 122.820 0.029 0.000 1.902 243 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 243 A C 2.081 179.691 177.584 0.043 0.000 1.181 243 A CA 1.919 53.980 52.037 0.040 0.000 0.623 243 A CB -0.859 18.177 19.000 0.061 0.000 0.818 243 A HN 0.634 nan 8.150 nan 0.000 0.443 244 N N -0.266 118.461 118.700 0.046 0.000 2.244 244 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 244 N C 1.665 177.245 175.510 0.116 0.000 1.016 244 N CA 1.792 54.887 53.050 0.074 0.000 0.866 244 N CB -0.732 37.789 38.487 0.057 0.000 0.980 244 N HN 0.521 nan 8.380 nan 0.000 0.430 245 T N 0.641 115.235 114.554 0.067 0.000 2.777 245 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 245 T C 2.176 176.980 174.700 0.173 0.000 1.040 245 T CA 0.728 62.888 62.100 0.100 0.000 1.141 245 T CB -0.256 68.566 68.868 -0.078 0.000 0.868 245 T HN -0.029 nan 8.240 nan 0.000 0.444 246 V N 1.635 121.598 119.914 0.082 0.000 2.343 246 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 246 V C 2.786 178.936 176.094 0.094 0.000 1.051 246 V CA 1.426 63.764 62.300 0.063 0.000 1.036 246 V CB -0.503 31.320 31.823 0.001 0.000 0.654 246 V HN 0.296 nan 8.190 nan 0.000 0.451 247 R N -0.713 119.848 120.500 0.102 0.000 2.080 247 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 247 R C 2.206 178.598 176.300 0.153 0.000 1.137 247 R CA 2.082 58.245 56.100 0.103 0.000 0.943 247 R CB -1.120 29.247 30.300 0.111 0.000 0.846 247 R HN 0.638 nan 8.270 nan 0.000 0.431 248 Y N 1.745 122.099 120.300 0.090 0.000 2.069 248 Y HA -0.257 4.293 4.550 -0.000 0.000 0.278 248 Y C 2.249 178.223 175.900 0.123 0.000 1.175 248 Y CA 1.868 60.041 58.100 0.121 0.000 1.134 248 Y CB -0.528 38.044 38.460 0.187 0.000 0.965 248 Y HN -0.036 nan 8.280 nan 0.000 0.498 249 L N -0.246 121.079 121.223 0.170 0.000 2.093 249 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 249 L C 2.454 179.325 176.870 0.002 0.000 1.085 249 L CA 1.521 56.402 54.840 0.069 0.000 0.755 249 L CB -0.601 41.571 42.059 0.189 0.000 0.904 249 L HN 0.280 nan 8.230 nan 0.000 0.435 250 Q N -1.136 118.680 119.800 0.026 0.000 2.369 250 Q HA -0.105 4.235 4.340 -0.000 0.000 0.206 250 Q C 1.842 177.836 176.000 -0.009 0.000 0.963 250 Q CA 0.838 56.649 55.803 0.012 0.000 0.894 250 Q CB 0.008 28.760 28.738 0.025 0.000 0.965 250 Q HN 0.546 nan 8.270 nan 0.000 0.475 251 C N -0.176 119.104 119.300 -0.033 0.000 2.693 251 C HA 0.320 4.780 4.460 -0.000 0.000 0.286 251 C C 1.392 176.324 174.990 -0.098 0.000 1.277 251 C CA 0.278 59.267 59.018 -0.047 0.000 1.705 251 C CB -0.764 26.960 27.740 -0.028 0.000 1.879 251 C HN 0.744 nan 8.230 nan 0.000 0.607 252 G N 0.685 109.412 108.800 -0.122 0.000 2.132 252 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.234 252 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.234 252 G C 0.342 175.091 174.900 -0.251 0.000 0.989 252 G CA -0.070 44.946 45.100 -0.141 0.000 0.676 252 G HN 0.805 nan 8.290 nan 0.000 0.522 253 G N -0.039 108.466 108.800 -0.493 0.000 2.340 253 G HA2 0.495 4.455 3.960 -0.000 0.000 0.245 253 G HA3 0.495 4.455 3.960 -0.000 0.000 0.245 253 G C 0.309 174.948 174.900 -0.436 0.000 1.294 253 G CA 1.050 45.568 45.100 -0.969 0.000 0.896 253 G HN 1.411 nan 8.290 nan 0.000 0.522 254 S N 3.471 119.039 115.700 -0.220 0.000 2.669 254 S HA 0.278 4.748 4.470 -0.000 0.000 0.315 254 S C 1.091 175.670 174.600 -0.034 0.000 1.106 254 S CA -0.903 57.232 58.200 -0.108 0.000 1.107 254 S CB 0.179 63.286 63.200 -0.155 0.000 0.990 254 S HN 0.768 nan 8.310 nan 0.000 0.471 255 W N 5.927 127.166 121.300 -0.102 0.000 2.350 255 W HA -0.139 4.521 4.660 0.000 0.000 0.289 255 W C 1.056 177.536 176.519 -0.064 0.000 1.215 255 W CA 0.594 57.776 57.345 -0.271 0.000 1.236 255 W CB -0.614 28.164 29.460 -1.137 0.000 1.130 255 W HN 0.651 nan 8.180 nan 0.000 0.541 256 R N 1.058 120.902 120.500 -1.094 0.000 2.075 256 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 256 R C 2.410 178.513 176.300 -0.330 0.000 1.126 256 R CA 2.091 57.591 56.100 -0.999 0.000 0.963 256 R CB -0.599 29.065 30.300 -1.060 0.000 0.858 256 R HN 0.342 nan 8.270 nan 0.000 0.435 257 E N 0.654 120.716 120.200 -0.230 0.000 2.150 257 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 257 E C 0.482 177.079 176.600 -0.005 0.000 0.985 257 E CA 1.344 57.687 56.400 -0.095 0.000 0.814 257 E CB 0.186 29.830 29.700 -0.094 0.000 0.752 257 E HN 0.230 nan 8.360 nan 0.000 0.466 258 D N -0.245 120.188 120.400 0.055 0.000 2.349 258 D HA -0.054 4.586 4.640 -0.000 0.000 0.214 258 D C 1.077 177.465 176.300 0.147 0.000 1.063 258 D CA -0.173 53.879 54.000 0.088 0.000 0.847 258 D CB -0.484 40.389 40.800 0.122 0.000 0.933 258 D HN 0.371 nan 8.370 nan 0.000 0.513 259 W N 2.202 123.525 121.300 0.039 0.000 2.305 259 W HA -0.228 4.431 4.660 -0.000 0.000 0.308 259 W C 1.780 178.348 176.519 0.081 0.000 1.226 259 W CA 1.934 59.351 57.345 0.119 0.000 1.253 259 W CB -0.312 29.253 29.460 0.175 0.000 1.146 259 W HN 0.077 nan 8.180 nan 0.000 0.507 260 G N 0.293 109.149 108.800 0.092 0.000 2.462 260 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 260 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 260 G C 1.360 176.223 174.900 -0.061 0.000 1.121 260 G CA 0.782 45.880 45.100 -0.003 0.000 0.758 260 G HN 0.475 nan 8.290 nan 0.000 0.559 261 Q N -0.512 119.259 119.800 -0.049 0.000 2.488 261 Q HA 0.198 4.538 4.340 -0.000 0.000 0.211 261 Q C 0.368 176.373 176.000 0.008 0.000 0.967 261 Q CA -0.101 55.691 55.803 -0.018 0.000 0.926 261 Q CB 0.075 28.770 28.738 -0.072 0.000 0.992 261 Q HN 0.390 nan 8.270 nan 0.000 0.506 262 L N 0.727 121.867 121.223 -0.139 0.000 2.331 262 L HA 0.217 4.557 4.340 -0.000 0.000 0.278 262 L C 0.029 176.794 176.870 -0.175 0.000 1.106 262 L CA -0.097 54.632 54.840 -0.186 0.000 0.824 262 L CB 1.248 43.038 42.059 -0.448 0.000 1.142 262 L HN -0.065 nan 8.230 nan 0.000 0.443 263 S N 0.587 116.217 115.700 -0.116 0.000 2.636 263 S HA 0.807 5.277 4.470 -0.000 0.000 0.266 263 S C -0.354 174.195 174.600 -0.084 0.000 1.147 263 S CA -0.050 58.094 58.200 -0.094 0.000 0.815 263 S CB 1.704 64.866 63.200 -0.063 0.000 1.119 263 S HN 1.136 nan 8.310 nan 0.000 0.470 275 Q N 0.124 119.952 119.800 0.046 0.000 2.348 275 Q HA 0.693 5.033 4.340 -0.000 0.000 0.271 275 Q C 0.283 176.304 176.000 0.036 0.000 1.067 275 Q CA -0.647 55.181 55.803 0.042 0.000 0.839 275 Q CB 2.376 31.138 28.738 0.040 0.000 1.354 275 Q HN 0.506 nan 8.270 nan 0.000 0.447 276 S N -0.528 115.182 115.700 0.017 0.000 2.549 276 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 276 S C 0.595 175.170 174.600 -0.040 0.000 1.039 276 S CA 0.006 58.202 58.200 -0.006 0.000 0.942 276 S CB 0.154 63.337 63.200 -0.027 0.000 0.881 276 S HN 0.739 nan 8.310 nan 0.000 0.503 277 N N 1.478 120.153 118.700 -0.042 0.000 2.232 277 N HA 0.513 5.253 4.740 -0.000 0.000 0.240 277 N C -0.345 175.165 175.510 0.000 0.000 1.307 277 N CA 0.107 53.126 53.050 -0.053 0.000 0.859 277 N CB 0.719 39.117 38.487 -0.149 0.000 1.260 277 N HN 0.462 nan 8.380 nan 0.000 0.501 278 A N -0.792 122.039 122.820 0.018 0.000 2.593 278 A HA 0.910 5.230 4.320 -0.000 0.000 0.290 278 A C 0.357 177.962 177.584 0.035 0.000 1.126 278 A CA -0.223 51.833 52.037 0.030 0.000 0.695 278 A CB 0.878 19.899 19.000 0.036 0.000 1.290 278 A HN 0.967 nan 8.150 nan 0.000 0.414 279 G N -0.211 108.610 108.800 0.035 0.000 2.760 279 G HA2 0.151 4.111 3.960 -0.000 0.000 0.246 279 G HA3 0.151 4.111 3.960 -0.000 0.000 0.246 279 G C -2.454 172.471 174.900 0.042 0.000 1.359 279 G CA -0.200 44.923 45.100 0.039 0.000 0.861 279 G HN 1.136 nan 8.290 nan 0.000 0.541 280 P HA 0.455 nan 4.420 nan 0.000 0.279 280 P C -0.107 177.236 177.300 0.072 0.000 1.276 280 P CA -0.767 62.364 63.100 0.051 0.000 0.801 280 P CB 0.645 32.376 31.700 0.052 0.000 1.127 281 R N 1.057 121.601 120.500 0.074 0.000 2.370 281 R HA 0.242 4.582 4.340 -0.000 0.000 0.309 281 R C -1.943 174.457 176.300 0.167 0.000 1.059 281 R CA -1.120 55.048 56.100 0.113 0.000 0.981 281 R CB -0.613 29.730 30.300 0.071 0.000 0.972 281 R HN 0.346 nan 8.270 nan 0.000 0.437 282 P HA -0.025 nan 4.420 nan 0.000 0.272 282 P C -0.975 176.493 177.300 0.281 0.000 1.230 282 P CA -0.194 63.038 63.100 0.220 0.000 0.788 282 P CB 0.459 32.277 31.700 0.197 0.000 0.949 283 H N 2.253 121.389 119.070 0.109 0.000 2.732 283 H HA 0.074 4.630 4.556 -0.000 0.000 0.351 283 H C 1.308 176.625 175.328 -0.018 0.000 1.090 283 H CA 0.089 56.184 56.048 0.078 0.000 1.431 283 H CB 0.676 30.458 29.762 0.033 0.000 1.447 283 H HN 0.442 nan 8.280 nan 0.000 0.582 284 I N 3.679 124.215 120.570 -0.058 0.000 2.315 284 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 284 I C 2.019 178.194 176.117 0.097 0.000 1.125 284 I CA 1.719 62.918 61.300 -0.168 0.000 1.392 284 I CB -0.378 37.542 38.000 -0.133 0.000 1.065 284 I HN 0.785 nan 8.210 nan 0.000 0.424 285 G N -0.201 108.854 108.800 0.426 0.000 2.498 285 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.219 285 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.219 285 G C 0.951 175.860 174.900 0.016 0.000 1.119 285 G CA 0.786 45.957 45.100 0.118 0.000 0.766 285 G HN 0.427 nan 8.290 nan 0.000 0.552 286 D N 0.096 120.524 120.400 0.048 0.000 2.388 286 D HA 0.116 4.756 4.640 -0.000 0.000 0.221 286 D C 1.301 177.599 176.300 -0.004 0.000 1.133 286 D CA 0.353 54.357 54.000 0.007 0.000 0.831 286 D CB 0.535 41.352 40.800 0.029 0.000 0.962 286 D HN 0.418 nan 8.370 nan 0.000 0.502 287 T N -3.318 111.225 114.554 -0.018 0.000 2.905 287 T HA 0.410 4.760 4.350 -0.000 0.000 0.283 287 T C 1.434 176.086 174.700 -0.079 0.000 1.031 287 T CA -0.709 61.361 62.100 -0.050 0.000 1.002 287 T CB 1.121 69.952 68.868 -0.062 0.000 1.200 287 T HN -0.166 nan 8.240 nan 0.000 0.560 288 L N -0.488 120.618 121.223 -0.194 0.000 2.201 288 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 288 L C 2.278 179.090 176.870 -0.097 0.000 1.105 288 L CA 1.053 55.775 54.840 -0.197 0.000 0.775 288 L CB -0.683 41.225 42.059 -0.250 0.000 0.913 288 L HN 0.597 nan 8.230 nan 0.000 0.440 289 F N -0.475 119.543 119.950 0.114 0.000 2.192 289 F HA -0.281 4.246 4.527 0.000 0.000 0.301 289 F C 2.786 178.710 175.800 0.206 0.000 1.079 289 F CA 1.733 59.870 58.000 0.229 0.000 1.303 289 F CB -1.333 37.775 39.000 0.181 0.000 1.024 289 F HN 0.012 nan 8.300 nan 0.000 0.494 290 T N 0.142 114.802 114.554 0.177 0.000 2.881 290 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 290 T C 1.955 176.621 174.700 -0.055 0.000 1.068 290 T CA 0.982 63.097 62.100 0.024 0.000 1.131 290 T CB -0.356 68.496 68.868 -0.026 0.000 0.871 290 T HN 0.220 nan 8.240 nan 0.000 0.479 291 L N -0.499 120.601 121.223 -0.206 0.000 2.362 291 L HA 0.096 4.436 4.340 -0.000 0.000 0.219 291 L C 1.005 177.559 176.870 -0.526 0.000 1.134 291 L CA 0.718 55.306 54.840 -0.420 0.000 0.807 291 L CB -0.370 41.208 42.059 -0.803 0.000 0.927 291 L HN 0.257 nan 8.230 nan 0.000 0.447 292 F N -0.455 119.543 119.950 0.080 0.000 2.798 292 F HA 0.186 4.713 4.527 -0.000 0.000 0.291 292 F C 1.737 177.700 175.800 0.272 0.000 1.174 292 F CA -0.123 57.925 58.000 0.080 0.000 1.392 292 F CB -0.407 38.611 39.000 0.031 0.000 0.966 292 F HN -0.124 nan 8.300 nan 0.000 0.509 293 R N 0.472 121.131 120.500 0.267 0.000 2.317 293 R HA 0.316 4.656 4.340 -0.000 0.000 0.208 293 R C 0.991 177.386 176.300 0.158 0.000 0.914 293 R CA -0.022 56.211 56.100 0.223 0.000 1.060 293 R CB 0.052 30.351 30.300 -0.001 0.000 1.015 293 R HN 0.205 nan 8.270 nan 0.000 0.498 294 A N 3.167 126.063 122.820 0.127 0.000 2.584 294 A HA 0.013 4.333 4.320 -0.000 0.000 0.239 294 A C -1.253 176.381 177.584 0.084 0.000 1.043 294 A CA -0.816 51.279 52.037 0.097 0.000 0.756 294 A CB 0.118 19.153 19.000 0.059 0.000 0.963 294 A HN 0.049 nan 8.150 nan 0.000 0.511 295 P HA -0.177 nan 4.420 nan 0.000 0.218 295 P C 0.735 178.084 177.300 0.083 0.000 1.148 295 P CA 1.474 64.619 63.100 0.075 0.000 0.822 295 P CB 0.162 31.898 31.700 0.060 0.000 0.784 296 E N 0.108 120.342 120.200 0.058 0.000 2.160 296 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 296 E C 1.967 178.601 176.600 0.056 0.000 0.991 296 E CA 1.009 57.437 56.400 0.047 0.000 0.810 296 E CB -0.818 28.872 29.700 -0.017 0.000 0.742 296 E HN 0.327 nan 8.360 nan 0.000 0.466 297 L N -0.106 121.103 121.223 -0.023 0.000 2.567 297 L HA 0.121 4.461 4.340 -0.000 0.000 0.225 297 L C -0.132 176.895 176.870 0.262 0.000 1.119 297 L CA -0.362 54.462 54.840 -0.027 0.000 0.871 297 L CB 0.084 41.975 42.059 -0.281 0.000 1.036 297 L HN 0.066 nan 8.230 nan 0.000 0.459 298 L N 0.615 121.930 121.223 0.154 0.000 2.289 298 L HA 0.488 4.828 4.340 -0.000 0.000 0.285 298 L C 0.645 177.426 176.870 -0.147 0.000 1.049 298 L CA -0.283 54.565 54.840 0.013 0.000 0.804 298 L CB 1.065 43.165 42.059 0.068 0.000 1.195 298 L HN -0.059 nan 8.230 nan 0.000 0.428 299 A N 6.544 129.026 122.820 -0.564 0.000 2.292 299 A HA 0.509 4.829 4.320 -0.000 0.000 0.265 299 A C -1.439 176.032 177.584 -0.188 0.000 1.133 299 A CA -0.626 51.019 52.037 -0.654 0.000 0.807 299 A CB -0.513 17.961 19.000 -0.877 0.000 1.102 299 A HN 0.726 nan 8.150 nan 0.000 0.502 300 P HA -0.095 nan 4.420 nan 0.000 0.237 300 P C 0.280 177.561 177.300 -0.032 0.000 1.178 300 P CA 1.091 64.178 63.100 -0.022 0.000 0.766 300 P CB -0.138 31.570 31.700 0.013 0.000 0.876 301 N N -0.497 118.164 118.700 -0.065 0.000 2.422 301 N HA 0.034 4.774 4.740 -0.000 0.000 0.181 301 N C 1.507 177.001 175.510 -0.027 0.000 1.080 301 N CA 1.148 54.170 53.050 -0.046 0.000 0.893 301 N CB -0.799 37.651 38.487 -0.062 0.000 0.973 301 N HN 0.222 nan 8.380 nan 0.000 0.456 302 G N -0.620 108.160 108.800 -0.032 0.000 2.308 302 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.221 302 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.221 302 G C -0.338 174.598 174.900 0.059 0.000 1.032 302 G CA 0.211 45.322 45.100 0.019 0.000 0.623 302 G HN 0.439 nan 8.290 nan 0.000 0.506 303 D N 0.615 121.023 120.400 0.014 0.000 2.423 303 D HA 0.542 5.182 4.640 -0.000 0.000 0.255 303 D C 1.119 177.370 176.300 -0.082 0.000 1.174 303 D CA -0.395 53.625 54.000 0.033 0.000 1.008 303 D CB 0.735 41.513 40.800 -0.037 0.000 1.101 303 D HN 0.293 nan 8.370 nan 0.000 0.516 304 L N 0.723 121.875 121.223 -0.118 0.000 2.439 304 L HA 0.061 4.401 4.340 -0.000 0.000 0.269 304 L C 0.182 176.959 176.870 -0.155 0.000 1.179 304 L CA -0.311 54.464 54.840 -0.108 0.000 0.828 304 L CB 0.052 41.992 42.059 -0.198 0.000 1.106 304 L HN 0.249 nan 8.230 nan 0.000 0.467 305 Y N 1.831 122.148 120.300 0.030 0.000 2.480 305 Y HA -0.062 4.488 4.550 -0.000 0.000 0.338 305 Y C 1.705 177.408 175.900 -0.328 0.000 1.220 305 Y CA 0.138 58.159 58.100 -0.132 0.000 1.430 305 Y CB 0.169 38.530 38.460 -0.165 0.000 1.311 305 Y HN 0.534 nan 8.280 nan 0.000 0.575 306 N N 0.880 119.372 118.700 -0.347 0.000 2.094 306 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 306 N C 2.007 176.863 175.510 -1.091 0.000 1.023 306 N CA 1.485 54.031 53.050 -0.839 0.000 0.857 306 N CB -0.335 37.514 38.487 -1.063 0.000 1.013 306 N HN 0.575 nan 8.380 nan 0.000 0.426 307 V N 0.925 120.367 119.914 -0.787 0.000 2.324 307 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 307 V C 1.714 177.556 176.094 -0.421 0.000 1.060 307 V CA 1.729 63.686 62.300 -0.573 0.000 1.042 307 V CB -0.499 30.958 31.823 -0.611 0.000 0.650 307 V HN 0.082 nan 8.190 nan 0.000 0.450 308 F N 0.698 120.553 119.950 -0.158 0.000 2.293 308 F HA 0.170 4.697 4.527 0.000 0.000 0.297 308 F C 2.414 178.076 175.800 -0.230 0.000 1.089 308 F CA 0.924 58.824 58.000 -0.165 0.000 1.377 308 F CB -1.407 37.522 39.000 -0.120 0.000 1.051 308 F HN 0.210 nan 8.300 nan 0.000 0.511 309 A N -0.029 122.726 122.820 -0.107 0.000 1.902 309 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 309 A C 2.008 179.676 177.584 0.140 0.000 1.181 309 A CA 1.321 53.341 52.037 -0.029 0.000 0.623 309 A CB -1.206 17.789 19.000 -0.008 0.000 0.818 309 A HN 0.458 nan 8.150 nan 0.000 0.443 310 W N -0.321 121.015 121.300 0.059 0.000 2.363 310 W HA -0.039 4.620 4.660 -0.000 0.000 0.296 310 W C 2.717 179.244 176.519 0.013 0.000 1.212 310 W CA 0.742 58.116 57.345 0.049 0.000 1.260 310 W CB -1.199 28.261 29.460 -0.000 0.000 1.131 310 W HN 0.465 nan 8.180 nan 0.000 0.530 311 A N 0.115 123.027 122.820 0.153 0.000 1.969 311 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 311 A C 2.149 179.684 177.584 -0.082 0.000 1.169 311 A CA 1.250 53.299 52.037 0.021 0.000 0.635 311 A CB -0.922 18.055 19.000 -0.039 0.000 0.810 311 A HN 0.226 nan 8.150 nan 0.000 0.445 312 L N -0.609 120.504 121.223 -0.184 0.000 2.156 312 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 312 L C 1.850 178.728 176.870 0.013 0.000 1.095 312 L CA 1.074 55.701 54.840 -0.355 0.000 0.770 312 L CB -0.657 40.779 42.059 -1.039 0.000 0.914 312 L HN 0.290 nan 8.230 nan 0.000 0.439 313 D N -0.024 120.554 120.400 0.297 0.000 2.117 313 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 313 D C 2.327 178.771 176.300 0.240 0.000 0.987 313 D CA 1.089 55.346 54.000 0.429 0.000 0.829 313 D CB -0.088 40.946 40.800 0.388 0.000 0.961 313 D HN 0.100 nan 8.370 nan 0.000 0.460 314 V N 1.110 121.111 119.914 0.145 0.000 2.358 314 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 314 V C 2.470 178.601 176.094 0.063 0.000 1.047 314 V CA 0.917 63.268 62.300 0.085 0.000 1.035 314 V CB -0.423 31.431 31.823 0.052 0.000 0.658 314 V HN 0.129 nan 8.190 nan 0.000 0.452 315 L N 1.184 122.421 121.223 0.024 0.000 2.012 315 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 315 L C 2.451 179.356 176.870 0.058 0.000 1.073 315 L CA 2.507 57.334 54.840 -0.021 0.000 0.748 315 L CB -0.946 41.023 42.059 -0.149 0.000 0.891 315 L HN 0.224 nan 8.230 nan 0.000 0.431 316 A N -0.692 122.251 122.820 0.205 0.000 1.933 316 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 316 A C 2.441 180.144 177.584 0.198 0.000 1.175 316 A CA 2.061 54.297 52.037 0.333 0.000 0.628 316 A CB -0.597 18.726 19.000 0.540 0.000 0.814 316 A HN 0.554 nan 8.150 nan 0.000 0.444 317 K N -0.983 119.502 120.400 0.143 0.000 2.076 317 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 317 K C 2.182 178.810 176.600 0.047 0.000 1.051 317 K CA 0.752 57.092 56.287 0.088 0.000 0.949 317 K CB -0.076 32.468 32.500 0.074 0.000 0.726 317 K HN 0.223 nan 8.250 nan 0.000 0.443 318 R N 0.601 121.123 120.500 0.037 0.000 2.092 318 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 318 R C 2.205 178.490 176.300 -0.025 0.000 1.119 318 R CA 1.107 57.211 56.100 0.006 0.000 0.970 318 R CB -0.473 29.831 30.300 0.007 0.000 0.864 318 R HN 0.320 nan 8.270 nan 0.000 0.440 319 L N 0.693 121.909 121.223 -0.013 0.000 2.375 319 L HA 0.040 4.380 4.340 -0.000 0.000 0.215 319 L C 2.523 179.382 176.870 -0.019 0.000 1.108 319 L CA 0.460 55.278 54.840 -0.038 0.000 0.830 319 L CB -0.345 41.697 42.059 -0.029 0.000 0.959 319 L HN 0.146 nan 8.230 nan 0.000 0.457 320 R N 0.742 121.255 120.500 0.022 0.000 2.127 320 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 320 R C 2.038 178.317 176.300 -0.035 0.000 1.134 320 R CA 1.804 57.918 56.100 0.024 0.000 0.975 320 R CB -0.774 29.556 30.300 0.049 0.000 0.865 320 R HN 0.331 nan 8.270 nan 0.000 0.447 321 S N -0.421 115.234 115.700 -0.075 0.000 2.575 321 S HA 0.194 4.664 4.470 -0.000 0.000 0.215 321 S C 0.792 175.194 174.600 -0.331 0.000 0.966 321 S CA -0.531 57.579 58.200 -0.151 0.000 0.911 321 S CB -0.028 63.114 63.200 -0.098 0.000 0.780 321 S HN 0.181 nan 8.310 nan 0.000 0.514 322 M N 2.644 122.082 119.600 -0.269 0.000 2.241 322 M HA 0.228 4.707 4.480 -0.000 0.000 0.335 322 M C -0.296 175.797 176.300 -0.344 0.000 1.122 322 M CA 0.084 55.193 55.300 -0.318 0.000 1.164 322 M CB 0.390 32.858 32.600 -0.220 0.000 1.459 322 M HN 0.208 nan 8.290 nan 0.000 0.461 323 H N 2.069 121.097 119.070 -0.070 0.000 2.638 323 H HA 0.412 4.968 4.556 -0.000 0.000 0.303 323 H C -1.113 174.009 175.328 -0.343 0.000 1.034 323 H CA -0.455 55.490 56.048 -0.171 0.000 1.225 323 H CB 0.293 30.052 29.762 -0.005 0.000 1.394 323 H HN 0.320 nan 8.280 nan 0.000 0.477 324 V N 4.724 124.420 119.914 -0.363 0.000 2.472 324 V HA 0.386 4.506 4.120 -0.000 0.000 0.290 324 V C -0.156 175.565 176.094 -0.621 0.000 1.037 324 V CA -0.649 61.449 62.300 -0.336 0.000 0.908 324 V CB 0.841 32.588 31.823 -0.126 0.000 0.985 324 V HN 0.380 nan 8.190 nan 0.000 0.454 325 F N 3.697 123.691 119.950 0.074 0.000 2.546 325 F HA 0.676 5.203 4.527 -0.000 0.000 0.320 325 F C -0.230 175.594 175.800 0.041 0.000 1.076 325 F CA -1.027 57.003 58.000 0.051 0.000 0.928 325 F CB 1.743 40.765 39.000 0.037 0.000 1.189 325 F HN 0.159 nan 8.300 nan 0.000 0.465 326 I N 3.699 124.387 120.570 0.197 0.000 2.378 326 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 326 I C -0.851 175.297 176.117 0.052 0.000 0.992 326 I CA -0.736 60.629 61.300 0.109 0.000 1.154 326 I CB 1.405 39.451 38.000 0.076 0.000 1.315 326 I HN 0.405 nan 8.210 nan 0.000 0.448 327 L N 6.467 127.680 121.223 -0.018 0.000 2.307 327 L HA 0.494 4.834 4.340 -0.000 0.000 0.284 327 L C -0.379 176.336 176.870 -0.257 0.000 1.023 327 L CA -0.092 54.640 54.840 -0.180 0.000 0.810 327 L CB 1.306 43.172 42.059 -0.322 0.000 1.231 327 L HN 0.449 nan 8.230 nan 0.000 0.423 328 D N 3.129 123.400 120.400 -0.214 0.000 2.316 328 D HA 0.092 4.732 4.640 -0.000 0.000 0.245 328 D C -0.054 176.116 176.300 -0.216 0.000 1.171 328 D CA 0.239 54.154 54.000 -0.141 0.000 0.856 328 D CB 0.553 41.313 40.800 -0.065 0.000 1.090 328 D HN 0.513 nan 8.370 nan 0.000 0.476 329 Y N 1.393 121.669 120.300 -0.040 0.000 2.490 329 Y HA 0.076 4.626 4.550 0.000 0.000 0.281 329 Y C 0.965 176.837 175.900 -0.046 0.000 1.174 329 Y CA -0.138 57.931 58.100 -0.051 0.000 1.295 329 Y CB 0.263 38.673 38.460 -0.084 0.000 1.062 329 Y HN 0.357 nan 8.280 nan 0.000 0.522 330 D N 1.465 121.906 120.400 0.069 0.000 2.688 330 D HA 0.118 4.757 4.640 -0.000 0.000 0.228 330 D C -0.410 175.904 176.300 0.024 0.000 1.116 330 D CA 0.406 54.432 54.000 0.043 0.000 1.023 330 D CB -0.373 40.444 40.800 0.029 0.000 1.100 330 D HN 0.321 nan 8.370 nan 0.000 0.487 331 Q N -0.318 119.500 119.800 0.031 0.000 2.687 331 Q HA 0.263 4.603 4.340 -0.000 0.000 0.295 331 Q C -0.619 175.395 176.000 0.023 0.000 0.920 331 Q CA -0.832 54.979 55.803 0.013 0.000 0.766 331 Q CB 1.205 29.936 28.738 -0.011 0.000 1.467 331 Q HN 0.254 nan 8.270 nan 0.000 0.415 332 S N 0.175 115.882 115.700 0.012 0.000 2.596 332 S HA 0.232 4.702 4.470 -0.000 0.000 0.260 332 S C -2.003 172.609 174.600 0.020 0.000 1.336 332 S CA -0.641 57.568 58.200 0.016 0.000 0.993 332 S CB 0.464 63.669 63.200 0.007 0.000 0.923 332 S HN 0.500 nan 8.310 nan 0.000 0.567 333 P HA -0.051 nan 4.420 nan 0.000 0.215 333 P C 1.588 178.892 177.300 0.007 0.000 1.153 333 P CA 1.942 65.058 63.100 0.027 0.000 0.853 333 P CB -0.288 31.426 31.700 0.024 0.000 0.788 334 A N -0.266 122.552 122.820 -0.003 0.000 1.930 334 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 334 A C 2.487 180.057 177.584 -0.023 0.000 1.175 334 A CA 1.963 53.991 52.037 -0.014 0.000 0.627 334 A CB -1.875 17.116 19.000 -0.014 0.000 0.815 334 A HN 0.269 nan 8.150 nan 0.000 0.443 335 G N -0.592 108.196 108.800 -0.020 0.000 2.459 335 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 335 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 335 G C 1.617 176.486 174.900 -0.051 0.000 1.183 335 G CA 1.362 46.444 45.100 -0.031 0.000 0.776 335 G HN 0.517 nan 8.290 nan 0.000 0.552 336 C N -0.110 119.160 119.300 -0.049 0.000 2.413 336 C HA -0.014 4.446 4.460 -0.000 0.000 0.276 336 C C 2.824 177.755 174.990 -0.098 0.000 1.236 336 C CA 0.994 59.955 59.018 -0.096 0.000 1.735 336 C CB -0.951 26.767 27.740 -0.038 0.000 2.031 336 C HN 0.565 nan 8.230 nan 0.000 0.474 337 R N 1.032 121.497 120.500 -0.059 0.000 2.080 337 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 337 R C 1.628 177.884 176.300 -0.074 0.000 1.137 337 R CA 2.266 58.328 56.100 -0.063 0.000 0.943 337 R CB -0.494 29.778 30.300 -0.047 0.000 0.846 337 R HN 0.467 nan 8.270 nan 0.000 0.431 338 D N -0.011 120.350 120.400 -0.065 0.000 2.178 338 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 338 D C 1.610 177.864 176.300 -0.077 0.000 0.974 338 D CA 1.319 55.280 54.000 -0.065 0.000 0.841 338 D CB -0.093 40.676 40.800 -0.051 0.000 0.953 338 D HN 0.418 nan 8.370 nan 0.000 0.478 339 A N 0.499 123.266 122.820 -0.088 0.000 1.970 339 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 339 A C 2.060 179.573 177.584 -0.118 0.000 1.170 339 A CA 0.569 52.547 52.037 -0.100 0.000 0.645 339 A CB -0.442 18.491 19.000 -0.113 0.000 0.816 339 A HN 0.231 nan 8.150 nan 0.000 0.447 340 L N -0.778 120.368 121.223 -0.128 0.000 2.093 340 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 340 L C 2.091 178.885 176.870 -0.127 0.000 1.085 340 L CA 1.680 56.442 54.840 -0.131 0.000 0.755 340 L CB -0.583 41.405 42.059 -0.119 0.000 0.904 340 L HN 0.304 nan 8.230 nan 0.000 0.435 341 L N -0.724 120.432 121.223 -0.110 0.000 2.141 341 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 341 L C 2.439 179.238 176.870 -0.118 0.000 1.094 341 L CA 1.476 56.252 54.840 -0.108 0.000 0.763 341 L CB -0.659 41.347 42.059 -0.087 0.000 0.908 341 L HN 0.393 nan 8.230 nan 0.000 0.437 342 Q N -0.486 119.246 119.800 -0.113 0.000 2.137 342 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 342 Q C 2.204 178.114 176.000 -0.149 0.000 0.960 342 Q CA 1.540 57.275 55.803 -0.113 0.000 0.847 342 Q CB -0.264 28.422 28.738 -0.087 0.000 0.915 342 Q HN 0.562 nan 8.270 nan 0.000 0.448 343 L N 0.654 121.775 121.223 -0.170 0.000 2.046 343 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 343 L C 2.370 179.009 176.870 -0.384 0.000 1.077 343 L CA 1.878 56.567 54.840 -0.252 0.000 0.747 343 L CB -0.910 41.010 42.059 -0.232 0.000 0.896 343 L HN 0.348 nan 8.230 nan 0.000 0.432 344 T N -4.553 109.826 114.554 -0.293 0.000 2.897 344 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 344 T C 1.901 176.439 174.700 -0.269 0.000 1.084 344 T CA 1.431 63.360 62.100 -0.285 0.000 1.123 344 T CB -0.300 68.459 68.868 -0.182 0.000 0.865 344 T HN 0.170 nan 8.240 nan 0.000 0.496 345 S N 1.158 116.705 115.700 -0.255 0.000 2.399 345 S HA 0.094 4.564 4.470 -0.000 0.000 0.231 345 S C 2.070 176.468 174.600 -0.336 0.000 1.022 345 S CA 1.018 59.050 58.200 -0.279 0.000 0.983 345 S CB -0.640 62.406 63.200 -0.256 0.000 0.803 345 S HN 0.810 nan 8.310 nan 0.000 0.480 346 G N 0.265 108.905 108.800 -0.266 0.000 3.189 346 G HA2 0.313 4.273 3.960 -0.000 0.000 0.225 346 G HA3 0.313 4.273 3.960 -0.000 0.000 0.225 346 G C 0.232 175.101 174.900 -0.050 0.000 1.159 346 G CA -0.338 44.700 45.100 -0.104 0.000 0.763 346 G HN 0.312 nan 8.290 nan 0.000 0.549 347 M N 0.854 120.328 119.600 -0.210 0.000 2.241 347 M HA 0.267 4.747 4.480 -0.000 0.000 0.335 347 M C -0.230 176.083 176.300 0.021 0.000 1.122 347 M CA -0.293 54.958 55.300 -0.082 0.000 1.164 347 M CB 1.988 34.471 32.600 -0.196 0.000 1.459 347 M HN -0.247 nan 8.290 nan 0.000 0.461 348 V N 2.684 122.638 119.914 0.068 0.000 2.432 348 V HA 0.167 4.287 4.120 -0.000 0.000 0.275 348 V C 0.074 176.213 176.094 0.074 0.000 1.043 348 V CA -0.574 61.748 62.300 0.037 0.000 0.925 348 V CB 0.866 32.670 31.823 -0.032 0.000 0.985 348 V HN 0.795 nan 8.190 nan 0.000 0.466 349 Q N 2.248 122.066 119.800 0.030 0.000 2.212 349 Q HA 0.659 4.998 4.340 -0.000 0.000 0.238 349 Q C 0.091 176.083 176.000 -0.013 0.000 0.955 349 Q CA -0.544 55.262 55.803 0.004 0.000 0.906 349 Q CB 1.918 30.629 28.738 -0.044 0.000 1.215 349 Q HN 0.929 nan 8.270 nan 0.000 0.478 350 T N -2.441 112.099 114.554 -0.024 0.000 2.906 350 T HA 0.467 4.817 4.350 -0.000 0.000 0.295 350 T C -0.724 173.921 174.700 -0.092 0.000 1.075 350 T CA -0.859 61.228 62.100 -0.021 0.000 1.005 350 T CB 0.989 69.908 68.868 0.085 0.000 1.136 350 T HN 0.522 nan 8.240 nan 0.000 0.498 351 H N -0.434 118.677 119.070 0.069 0.000 2.546 351 H HA 0.586 5.142 4.556 0.000 0.000 0.365 351 H C 0.606 175.977 175.328 0.071 0.000 1.220 351 H CA -0.160 55.924 56.048 0.060 0.000 1.386 351 H CB 0.969 30.761 29.762 0.051 0.000 1.510 351 H HN 0.715 nan 8.280 nan 0.000 0.591 352 V N -1.046 118.988 119.914 0.199 0.000 2.850 352 V HA 0.265 4.385 4.120 -0.000 0.000 0.315 352 V C 1.204 177.381 176.094 0.139 0.000 1.064 352 V CA -0.200 62.194 62.300 0.157 0.000 0.979 352 V CB 1.541 33.448 31.823 0.141 0.000 1.039 352 V HN 1.051 nan 8.190 nan 0.000 0.452 353 T N -0.826 113.799 114.554 0.118 0.000 2.896 353 T HA 0.051 4.401 4.350 -0.000 0.000 0.263 353 T C 0.865 175.600 174.700 0.058 0.000 1.050 353 T CA 1.142 63.283 62.100 0.070 0.000 1.140 353 T CB -0.446 68.441 68.868 0.032 0.000 0.877 353 T HN 1.209 nan 8.240 nan 0.000 0.457 354 T N -1.129 113.474 114.554 0.082 0.000 2.927 354 T HA 0.594 4.944 4.350 -0.000 0.000 0.286 354 T C -2.198 172.552 174.700 0.083 0.000 1.040 354 T CA -1.832 60.310 62.100 0.070 0.000 1.010 354 T CB 2.074 70.983 68.868 0.068 0.000 1.177 354 T HN -0.124 nan 8.240 nan 0.000 0.546 355 P HA 0.165 nan 4.420 nan 0.000 0.222 355 P C 1.499 178.834 177.300 0.059 0.000 1.157 355 P CA 0.726 63.860 63.100 0.057 0.000 0.816 355 P CB -0.384 31.341 31.700 0.042 0.000 0.813 356 G N -0.179 108.661 108.800 0.066 0.000 2.920 356 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.208 356 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.208 356 G C 1.413 176.361 174.900 0.081 0.000 1.159 356 G CA 0.129 45.267 45.100 0.063 0.000 0.784 356 G HN 0.163 nan 8.290 nan 0.000 0.535 357 S N 0.665 116.438 115.700 0.122 0.000 2.382 357 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 357 S C 2.319 176.906 174.600 -0.022 0.000 1.027 357 S CA 0.406 58.686 58.200 0.134 0.000 0.991 357 S CB -0.072 63.292 63.200 0.273 0.000 0.823 357 S HN 0.268 nan 8.310 nan 0.000 0.469 358 I N 2.454 123.029 120.570 0.009 0.000 2.069 358 I HA -0.132 4.038 4.170 -0.000 0.000 0.237 358 I C -0.653 175.439 176.117 -0.041 0.000 1.053 358 I CA 1.562 62.851 61.300 -0.018 0.000 1.311 358 I CB -2.842 35.159 38.000 0.001 0.000 1.030 358 I HN 0.200 nan 8.210 nan 0.000 0.398 359 P HA -0.103 nan 4.420 nan 0.000 0.215 359 P C 1.752 179.024 177.300 -0.046 0.000 1.153 359 P CA 1.775 64.860 63.100 -0.026 0.000 0.853 359 P CB -0.375 31.321 31.700 -0.007 0.000 0.788 360 T N 0.932 115.454 114.554 -0.053 0.000 2.607 360 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 360 T C 1.957 176.557 174.700 -0.168 0.000 1.049 360 T CA 1.418 63.468 62.100 -0.084 0.000 1.162 360 T CB -1.013 67.820 68.868 -0.059 0.000 0.863 360 T HN 0.067 nan 8.240 nan 0.000 0.424 361 I N 0.559 120.961 120.570 -0.280 0.000 2.208 361 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 361 I C 2.937 178.971 176.117 -0.139 0.000 1.097 361 I CA 0.855 62.004 61.300 -0.252 0.000 1.363 361 I CB -0.524 37.337 38.000 -0.232 0.000 1.051 361 I HN 0.399 nan 8.210 nan 0.000 0.413 362 C N 1.148 120.384 119.300 -0.106 0.000 2.413 362 C HA -0.258 4.202 4.460 -0.000 0.000 0.276 362 C C 2.589 177.541 174.990 -0.063 0.000 1.248 362 C CA 2.001 60.972 59.018 -0.079 0.000 1.742 362 C CB -1.033 26.672 27.740 -0.057 0.000 2.017 362 C HN 0.615 nan 8.230 nan 0.000 0.481 363 D N -0.614 119.755 120.400 -0.051 0.000 2.117 363 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 363 D C 2.125 178.412 176.300 -0.021 0.000 0.987 363 D CA 1.002 54.984 54.000 -0.030 0.000 0.829 363 D CB -0.207 40.580 40.800 -0.021 0.000 0.961 363 D HN 0.298 nan 8.370 nan 0.000 0.460 364 L N 0.568 121.772 121.223 -0.031 0.000 2.012 364 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 364 L C 2.432 179.304 176.870 0.003 0.000 1.073 364 L CA 1.997 56.833 54.840 -0.006 0.000 0.748 364 L CB -1.487 40.554 42.059 -0.030 0.000 0.891 364 L HN 0.201 nan 8.230 nan 0.000 0.431 365 A N -0.444 122.342 122.820 -0.057 0.000 1.898 365 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 365 A C 2.314 179.883 177.584 -0.026 0.000 1.181 365 A CA 1.232 53.214 52.037 -0.092 0.000 0.620 365 A CB -0.409 18.480 19.000 -0.186 0.000 0.819 365 A HN 0.393 nan 8.150 nan 0.000 0.442 366 R N -0.685 119.800 120.500 -0.025 0.000 2.073 366 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 366 R C 2.287 178.595 176.300 0.014 0.000 1.134 366 R CA 1.853 57.948 56.100 -0.009 0.000 0.952 366 R CB -1.183 29.107 30.300 -0.016 0.000 0.850 366 R HN 0.562 nan 8.270 nan 0.000 0.433 367 T N 1.603 116.170 114.554 0.021 0.000 2.624 367 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 367 T C 1.522 176.246 174.700 0.041 0.000 1.041 367 T CA 1.768 63.881 62.100 0.022 0.000 1.159 367 T CB -0.530 68.355 68.868 0.028 0.000 0.863 367 T HN 0.188 nan 8.240 nan 0.000 0.434 368 F N 2.271 122.174 119.950 -0.080 0.000 2.095 368 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 368 F C 2.519 178.242 175.800 -0.128 0.000 1.104 368 F CA 1.121 59.060 58.000 -0.101 0.000 1.232 368 F CB -0.827 38.108 39.000 -0.108 0.000 0.987 368 F HN 0.161 nan 8.300 nan 0.000 0.475 369 A N 0.468 123.394 122.820 0.177 0.000 1.883 369 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 369 A C 2.412 179.965 177.584 -0.051 0.000 1.186 369 A CA 1.867 53.924 52.037 0.034 0.000 0.624 369 A CB -0.983 18.011 19.000 -0.009 0.000 0.822 369 A HN 0.471 nan 8.150 nan 0.000 0.444 370 R N -0.328 120.150 120.500 -0.037 0.000 2.091 370 R HA -0.207 4.132 4.340 -0.000 0.000 0.238 370 R C 2.210 178.458 176.300 -0.086 0.000 1.136 370 R CA 2.041 58.111 56.100 -0.050 0.000 0.959 370 R CB -0.233 30.048 30.300 -0.032 0.000 0.856 370 R HN 0.750 nan 8.270 nan 0.000 0.437 371 E N -0.673 119.449 120.200 -0.129 0.000 2.250 371 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 371 E C 0.745 177.203 176.600 -0.237 0.000 0.986 371 E CA 0.570 56.871 56.400 -0.165 0.000 0.849 371 E CB 0.314 29.913 29.700 -0.169 0.000 0.797 371 E HN 0.307 nan 8.360 nan 0.000 0.482 372 M N 0.656 120.034 119.600 -0.369 0.000 2.876 372 M HA 0.314 4.794 4.480 -0.000 0.000 0.367 372 M C 0.230 176.334 176.300 -0.326 0.000 1.242 372 M CA -0.459 54.576 55.300 -0.442 0.000 0.889 372 M CB 1.816 33.900 32.600 -0.859 0.000 1.353 372 M HN 0.092 nan 8.290 nan 0.000 0.511 373 G N 0.230 108.913 108.800 -0.194 0.000 2.945 373 G HA2 0.607 4.567 3.960 -0.000 0.000 0.156 373 G HA3 0.607 4.567 3.960 -0.000 0.000 0.156 373 G C -0.436 174.415 174.900 -0.083 0.000 1.375 373 G CA -0.207 44.814 45.100 -0.132 0.000 1.039 373 G HN 0.316 nan 8.290 nan 0.000 0.586 374 E N 0.000 120.178 120.200 -0.037 0.000 2.725 374 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 374 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 374 E CB 0.000 29.712 29.700 0.020 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440