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 1ki4_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVXXXXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGXXXXXPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXXX XXXXPRPHIG 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 0.000 176.421 176.300 0.201 0.000 1.140 46 M CA 0.000 55.352 55.300 0.086 0.000 0.988 46 M CB 0.000 32.653 32.600 0.089 0.000 1.302 47 P HA 0.640 nan 4.420 nan 0.000 0.276 47 P C -0.312 177.043 177.300 0.092 0.000 1.252 47 P CA 0.303 63.466 63.100 0.104 0.000 0.802 47 P CB 0.822 32.556 31.700 0.055 0.000 1.035 48 T N -0.993 113.566 114.554 0.008 0.000 2.945 48 T HA 0.625 4.975 4.350 0.000 0.000 0.286 48 T C -0.311 174.366 174.700 -0.038 0.000 1.025 48 T CA -0.781 61.275 62.100 -0.072 0.000 1.039 48 T CB 1.259 70.019 68.868 -0.181 0.000 1.068 48 T HN 0.346 nan 8.240 nan 0.000 0.497 49 L N 1.115 122.318 121.223 -0.034 0.000 2.333 49 L HA 0.745 5.085 4.340 0.000 0.000 0.263 49 L C -1.547 175.319 176.870 -0.005 0.000 1.014 49 L CA -1.264 53.571 54.840 -0.008 0.000 0.820 49 L CB 2.005 44.078 42.059 0.023 0.000 1.352 49 L HN 0.802 nan 8.230 nan 0.000 0.421 50 L N 4.170 125.394 121.223 0.000 0.000 2.372 50 L HA 0.575 4.915 4.340 0.000 0.000 0.274 50 L C -1.080 175.815 176.870 0.042 0.000 0.988 50 L CA -0.510 54.335 54.840 0.009 0.000 0.833 50 L CB 1.338 43.383 42.059 -0.024 0.000 1.236 50 L HN 0.766 nan 8.230 nan 0.000 0.410 51 R N 3.786 124.351 120.500 0.108 0.000 2.338 51 R HA 0.647 4.987 4.340 0.000 0.000 0.317 51 R C -1.197 175.210 176.300 0.178 0.000 0.968 51 R CA -0.599 55.601 56.100 0.168 0.000 0.849 51 R CB 2.411 32.885 30.300 0.290 0.000 1.128 51 R HN 0.346 nan 8.270 nan 0.000 0.448 52 V N 4.646 124.624 119.914 0.107 0.000 2.443 52 V HA 0.302 4.422 4.120 0.000 0.000 0.293 52 V C -1.272 174.915 176.094 0.155 0.000 1.021 52 V CA -0.883 61.507 62.300 0.150 0.000 0.848 52 V CB 1.239 33.099 31.823 0.062 0.000 0.998 52 V HN 0.622 nan 8.190 nan 0.000 0.424 53 Y N 4.830 125.292 120.300 0.269 0.000 2.369 53 Y HA 0.576 5.126 4.550 0.000 0.000 0.337 53 Y C 0.055 176.103 175.900 0.245 0.000 0.961 53 Y CA -1.162 57.114 58.100 0.293 0.000 1.186 53 Y CB 1.240 39.860 38.460 0.267 0.000 1.139 53 Y HN 0.454 nan 8.280 nan 0.000 0.494 54 I N 4.411 125.188 120.570 0.344 0.000 2.379 54 I HA 0.149 4.319 4.170 0.000 0.000 0.290 54 I C 0.006 176.288 176.117 0.275 0.000 1.063 54 I CA 0.262 61.736 61.300 0.290 0.000 1.351 54 I CB -0.005 38.160 38.000 0.274 0.000 1.410 54 I HN 0.537 nan 8.210 nan 0.000 0.505 55 D N 3.772 124.311 120.400 0.230 0.000 2.581 55 D HA 0.847 5.487 4.640 0.000 0.000 0.232 55 D C -0.235 176.030 176.300 -0.060 0.000 1.143 55 D CA -0.160 53.929 54.000 0.149 0.000 0.881 55 D CB 2.579 43.532 40.800 0.255 0.000 1.500 55 D HN 0.624 nan 8.370 nan 0.000 0.458 56 G N 0.625 109.165 108.800 -0.433 0.000 2.327 56 G HA2 0.262 4.222 3.960 0.000 0.000 0.291 56 G HA3 0.262 4.222 3.960 0.000 0.000 0.291 56 G C -3.113 171.229 174.900 -0.929 0.000 1.290 56 G CA -0.792 43.742 45.100 -0.943 0.000 0.857 56 G HN 0.330 nan 8.290 nan 0.000 0.520 57 P HA 0.324 nan 4.420 nan 0.000 0.274 57 P C -0.275 177.050 177.300 0.043 0.000 1.231 57 P CA -0.170 62.864 63.100 -0.111 0.000 0.790 57 P CB 0.110 31.837 31.700 0.045 0.000 0.951 58 H N -0.372 118.785 119.070 0.146 0.000 2.707 58 H HA 0.443 4.999 4.556 0.000 0.000 0.359 58 H C 1.140 176.560 175.328 0.153 0.000 1.113 58 H CA -0.412 55.726 56.048 0.149 0.000 1.422 58 H CB -0.183 29.727 29.762 0.246 0.000 1.443 58 H HN 0.758 nan 8.280 nan 0.000 0.591 59 G N 2.231 111.089 108.800 0.097 0.000 2.132 59 G HA2 -0.269 3.691 3.960 0.000 0.000 0.228 59 G HA3 -0.269 3.691 3.960 0.000 0.000 0.228 59 G C 0.495 175.273 174.900 -0.203 0.000 1.000 59 G CA 0.286 45.407 45.100 0.035 0.000 0.693 59 G HN 0.649 nan 8.290 nan 0.000 0.515 60 M N 0.011 119.357 119.600 -0.424 0.000 2.333 60 M HA 0.321 4.801 4.480 0.000 0.000 0.257 60 M C 1.712 177.712 176.300 -0.501 0.000 1.078 60 M CA 0.994 55.901 55.300 -0.655 0.000 1.005 60 M CB 0.527 32.563 32.600 -0.940 0.000 1.444 60 M HN 1.246 nan 8.290 nan 0.000 0.496 61 G N 1.548 110.199 108.800 -0.249 0.000 2.142 61 G HA2 -0.246 3.714 3.960 0.000 0.000 0.225 61 G HA3 -0.246 3.714 3.960 0.000 0.000 0.225 61 G C 0.673 175.583 174.900 0.016 0.000 1.015 61 G CA 0.398 45.464 45.100 -0.057 0.000 0.716 61 G HN 0.433 nan 8.290 nan 0.000 0.508 62 K N -0.213 120.133 120.400 -0.091 0.000 1.973 62 K HA -0.069 4.251 4.320 0.000 0.000 0.210 62 K C 2.921 179.619 176.600 0.164 0.000 1.045 62 K CA 2.006 58.338 56.287 0.075 0.000 0.937 62 K CB -0.589 31.911 32.500 -0.000 0.000 0.721 62 K HN 0.539 nan 8.250 nan 0.000 0.438 63 T N 0.034 114.678 114.554 0.150 0.000 2.665 63 T HA -0.210 4.140 4.350 0.000 0.000 0.268 63 T C 2.126 176.871 174.700 0.076 0.000 1.035 63 T CA 2.115 64.321 62.100 0.177 0.000 1.151 63 T CB -1.109 67.869 68.868 0.183 0.000 0.862 63 T HN 0.106 nan 8.240 nan 0.000 0.438 64 T N 1.990 116.583 114.554 0.065 0.000 2.597 64 T HA -0.189 4.161 4.350 0.000 0.000 0.267 64 T C 2.304 177.008 174.700 0.007 0.000 1.053 64 T CA 2.469 64.586 62.100 0.028 0.000 1.165 64 T CB -1.176 67.718 68.868 0.044 0.000 0.863 64 T HN 0.768 nan 8.240 nan 0.000 0.427 65 T N 1.186 115.779 114.554 0.065 0.000 2.962 65 T HA -0.106 4.244 4.350 0.000 0.000 0.270 65 T C 2.048 176.741 174.700 -0.011 0.000 1.088 65 T CA 1.889 64.013 62.100 0.039 0.000 1.127 65 T CB -0.645 68.271 68.868 0.079 0.000 0.883 65 T HN 0.619 nan 8.240 nan 0.000 0.493 66 T N -0.405 114.139 114.554 -0.018 0.000 2.978 66 T HA 0.052 4.402 4.350 0.000 0.000 0.262 66 T C 2.034 176.507 174.700 -0.378 0.000 1.063 66 T CA 0.566 62.611 62.100 -0.092 0.000 1.140 66 T CB -0.406 68.541 68.868 0.132 0.000 0.886 66 T HN 0.490 nan 8.240 nan 0.000 0.470 67 Q N 0.818 120.338 119.800 -0.466 0.000 2.291 67 Q HA 0.166 4.506 4.340 0.000 0.000 0.205 67 Q C 1.988 177.835 176.000 -0.256 0.000 0.970 67 Q CA 0.730 56.233 55.803 -0.499 0.000 0.876 67 Q CB -0.400 28.136 28.738 -0.336 0.000 0.935 67 Q HN 0.503 nan 8.270 nan 0.000 0.455 68 L N 0.298 121.420 121.223 -0.168 0.000 2.610 68 L HA -0.014 4.326 4.340 0.000 0.000 0.232 68 L C 1.738 178.549 176.870 -0.098 0.000 1.149 68 L CA 0.331 55.108 54.840 -0.105 0.000 0.872 68 L CB -0.097 41.922 42.059 -0.067 0.000 0.992 68 L HN 0.292 nan 8.230 nan 0.000 0.447 69 L N -0.382 120.767 121.223 -0.125 0.000 2.298 69 L HA 0.230 4.570 4.340 0.000 0.000 0.209 69 L C 0.572 177.392 176.870 -0.083 0.000 1.084 69 L CA 0.404 55.191 54.840 -0.089 0.000 0.816 69 L CB 0.543 42.559 42.059 -0.071 0.000 0.967 69 L HN 0.187 nan 8.230 nan 0.000 0.460 78 I N 0.173 120.714 120.570 -0.049 0.000 2.724 78 I HA 0.450 4.620 4.170 0.000 0.000 0.284 78 I C -2.005 174.077 176.117 -0.058 0.000 1.388 78 I CA -0.563 60.703 61.300 -0.056 0.000 1.081 78 I CB 1.588 39.562 38.000 -0.044 0.000 1.368 78 I HN -0.130 nan 8.210 nan 0.000 0.429 79 V N 6.675 126.533 119.914 -0.093 0.000 2.815 79 V HA 0.473 4.593 4.120 0.000 0.000 0.314 79 V C -1.192 174.833 176.094 -0.114 0.000 1.064 79 V CA -0.736 61.504 62.300 -0.101 0.000 0.952 79 V CB 1.931 33.663 31.823 -0.152 0.000 1.020 79 V HN 0.627 nan 8.190 nan 0.000 0.439 80 Y N 2.379 122.553 120.300 -0.209 0.000 2.328 80 Y HA 0.660 5.210 4.550 0.000 0.000 0.333 80 Y C -0.566 175.184 175.900 -0.249 0.000 0.958 80 Y CA -0.808 57.160 58.100 -0.220 0.000 1.167 80 Y CB 1.668 40.055 38.460 -0.122 0.000 1.151 80 Y HN 0.397 nan 8.280 nan 0.000 0.470 81 V N 9.889 129.266 119.914 -0.896 0.000 2.348 81 V HA 0.306 4.426 4.120 0.000 0.000 0.270 81 V C -1.843 173.712 176.094 -0.899 0.000 1.037 81 V CA -1.571 60.238 62.300 -0.819 0.000 0.872 81 V CB 0.399 31.609 31.823 -1.021 0.000 1.002 81 V HN 0.697 nan 8.190 nan 0.000 0.464 82 P HA 0.163 nan 4.420 nan 0.000 0.302 82 P C -0.255 176.993 177.300 -0.087 0.000 1.301 82 P CA -0.451 62.481 63.100 -0.280 0.000 0.745 82 P CB 1.167 32.888 31.700 0.036 0.000 1.331 83 E N 0.509 120.726 120.200 0.029 0.000 2.200 83 E HA 0.191 4.541 4.350 0.000 0.000 0.283 83 E C -1.683 174.749 176.600 -0.280 0.000 1.015 83 E CA -2.318 54.090 56.400 0.013 0.000 0.819 83 E CB 0.605 30.398 29.700 0.155 0.000 1.081 83 E HN 0.273 nan 8.360 nan 0.000 0.397 84 P HA -0.062 nan 4.420 nan 0.000 0.246 84 P C 0.542 177.209 177.300 -1.055 0.000 1.675 84 P CA 0.144 62.827 63.100 -0.696 0.000 0.908 84 P CB 0.033 31.381 31.700 -0.587 0.000 1.890 85 M N 1.433 120.581 119.600 -0.754 0.000 2.089 85 M HA -0.177 4.303 4.480 0.000 0.000 0.257 85 M C 1.649 177.847 176.300 -0.170 0.000 1.071 85 M CA 2.289 57.368 55.300 -0.368 0.000 1.096 85 M CB -1.380 31.164 32.600 -0.093 0.000 1.330 85 M HN -0.016 nan 8.290 nan 0.000 0.403 86 T N -1.189 113.259 114.554 -0.176 0.000 2.833 86 T HA -0.189 4.161 4.350 0.000 0.000 0.269 86 T C 1.506 176.138 174.700 -0.112 0.000 1.054 86 T CA 1.600 63.636 62.100 -0.107 0.000 1.135 86 T CB -0.609 68.193 68.868 -0.109 0.000 0.869 86 T HN 0.545 nan 8.240 nan 0.000 0.466 87 Y N 0.086 120.233 120.300 -0.254 0.000 2.373 87 Y HA -0.075 4.475 4.550 0.000 0.000 0.293 87 Y C 1.813 177.742 175.900 0.048 0.000 1.129 87 Y CA 0.794 58.794 58.100 -0.167 0.000 1.226 87 Y CB -0.094 38.202 38.460 -0.272 0.000 1.000 87 Y HN 0.197 nan 8.280 nan 0.000 0.549 88 W N 0.296 121.598 121.300 0.004 0.000 2.488 88 W HA 0.037 4.697 4.660 0.000 0.000 0.304 88 W C 2.322 178.800 176.519 -0.069 0.000 1.175 88 W CA 0.624 57.962 57.345 -0.010 0.000 1.365 88 W CB -1.080 28.421 29.460 0.069 0.000 1.131 88 W HN -0.044 nan 8.180 nan 0.000 0.520 89 R N -0.126 120.489 120.500 0.192 0.000 2.115 89 R HA -0.038 4.302 4.340 0.000 0.000 0.230 89 R C 1.582 177.885 176.300 0.006 0.000 1.111 89 R CA 1.539 57.691 56.100 0.087 0.000 0.976 89 R CB -0.428 29.916 30.300 0.073 0.000 0.870 89 R HN 0.169 nan 8.270 nan 0.000 0.445 90 V N -0.669 119.215 119.914 -0.051 0.000 3.261 90 V HA -0.012 4.109 4.120 0.000 0.000 0.212 90 V C 2.011 178.007 176.094 -0.165 0.000 1.381 90 V CA 0.036 62.285 62.300 -0.086 0.000 1.322 90 V CB -0.225 31.561 31.823 -0.061 0.000 1.188 90 V HN 0.026 nan 8.190 nan 0.000 0.520 91 L N 1.231 122.300 121.223 -0.256 0.000 1.994 91 L HA -0.032 4.308 4.340 0.000 0.000 0.208 91 L C 2.518 179.051 176.870 -0.561 0.000 1.071 91 L CA 2.324 56.957 54.840 -0.345 0.000 0.745 91 L CB -1.002 40.921 42.059 -0.226 0.000 0.892 91 L HN 0.530 nan 8.230 nan 0.000 0.431 92 G N -1.134 107.012 108.800 -1.091 0.000 2.426 92 G HA2 0.362 4.322 3.960 0.000 0.000 0.214 92 G HA3 0.362 4.322 3.960 0.000 0.000 0.214 92 G C 0.427 175.173 174.900 -0.257 0.000 1.156 92 G CA 0.746 45.381 45.100 -0.775 0.000 0.802 92 G HN 0.505 nan 8.290 nan 0.000 0.534 93 A N -1.348 121.350 122.820 -0.203 0.000 2.511 93 A HA 0.646 4.966 4.320 0.000 0.000 0.293 93 A C -0.775 176.779 177.584 -0.051 0.000 1.098 93 A CA -0.208 51.782 52.037 -0.078 0.000 0.643 93 A CB 0.178 19.162 19.000 -0.026 0.000 1.302 93 A HN 0.262 nan 8.150 nan 0.000 0.446 94 S N 1.683 117.371 115.700 -0.020 0.000 2.416 94 S HA 0.435 4.905 4.470 0.000 0.000 0.302 94 S C -0.317 174.293 174.600 0.017 0.000 1.120 94 S CA 0.188 58.386 58.200 -0.004 0.000 1.067 94 S CB -0.500 62.698 63.200 -0.002 0.000 1.057 94 S HN 0.625 nan 8.310 nan 0.000 0.518 95 E N 2.054 122.275 120.200 0.035 0.000 2.320 95 E HA -0.164 4.186 4.350 0.000 0.000 0.234 95 E C 0.999 177.632 176.600 0.055 0.000 1.183 95 E CA 0.944 57.377 56.400 0.055 0.000 0.713 95 E CB -2.662 27.063 29.700 0.041 0.000 1.226 95 E HN 0.762 nan 8.360 nan 0.000 0.382 96 T N 0.067 114.656 114.554 0.059 0.000 2.620 96 T HA -0.217 4.133 4.350 0.000 0.000 0.267 96 T C 2.042 176.732 174.700 -0.017 0.000 1.044 96 T CA 1.821 63.927 62.100 0.010 0.000 1.161 96 T CB -0.155 68.706 68.868 -0.011 0.000 0.862 96 T HN 0.405 nan 8.240 nan 0.000 0.438 97 I N 1.474 122.048 120.570 0.008 0.000 2.208 97 I HA -0.231 3.939 4.170 0.000 0.000 0.245 97 I C 3.007 179.224 176.117 0.167 0.000 1.097 97 I CA 1.236 62.567 61.300 0.053 0.000 1.363 97 I CB -0.680 37.373 38.000 0.088 0.000 1.051 97 I HN 0.241 nan 8.210 nan 0.000 0.413 98 A N 1.008 123.895 122.820 0.111 0.000 1.883 98 A HA -0.287 4.033 4.320 0.000 0.000 0.217 98 A C 2.089 179.737 177.584 0.106 0.000 1.186 98 A CA 2.426 54.527 52.037 0.106 0.000 0.624 98 A CB -0.904 18.131 19.000 0.059 0.000 0.822 98 A HN 0.429 nan 8.150 nan 0.000 0.444 99 N N 0.119 118.855 118.700 0.060 0.000 2.061 99 N HA -0.151 4.589 4.740 0.000 0.000 0.193 99 N C 1.531 177.050 175.510 0.014 0.000 1.030 99 N CA 1.937 55.007 53.050 0.033 0.000 0.856 99 N CB -0.386 38.108 38.487 0.012 0.000 1.023 99 N HN 0.568 nan 8.380 nan 0.000 0.424 100 I N -0.738 119.817 120.570 -0.025 0.000 2.076 100 I HA -0.339 3.831 4.170 0.000 0.000 0.237 100 I C 1.599 177.628 176.117 -0.147 0.000 1.059 100 I CA 1.410 62.627 61.300 -0.138 0.000 1.317 100 I CB -0.651 37.182 38.000 -0.278 0.000 1.037 100 I HN 0.194 nan 8.210 nan 0.000 0.398 101 Y N 1.101 121.397 120.300 -0.007 0.000 2.224 101 Y HA -0.224 4.326 4.550 0.000 0.000 0.289 101 Y C 2.920 178.847 175.900 0.044 0.000 1.146 101 Y CA 1.773 59.885 58.100 0.020 0.000 1.182 101 Y CB -1.070 37.396 38.460 0.009 0.000 0.983 101 Y HN 0.151 nan 8.280 nan 0.000 0.524 102 T N -0.975 113.677 114.554 0.164 0.000 2.674 102 T HA -0.188 4.162 4.350 0.000 0.000 0.265 102 T C 1.962 176.742 174.700 0.134 0.000 1.039 102 T CA 1.999 64.179 62.100 0.133 0.000 1.150 102 T CB -0.644 68.277 68.868 0.088 0.000 0.864 102 T HN 0.350 nan 8.240 nan 0.000 0.427 103 T N 1.761 116.359 114.554 0.073 0.000 2.607 103 T HA -0.221 4.129 4.350 0.000 0.000 0.267 103 T C 2.104 176.831 174.700 0.045 0.000 1.049 103 T CA 1.892 64.019 62.100 0.046 0.000 1.162 103 T CB -0.469 68.408 68.868 0.014 0.000 0.863 103 T HN 0.378 nan 8.240 nan 0.000 0.424 104 Q N 0.129 119.948 119.800 0.031 0.000 2.152 104 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 104 Q C 1.921 177.960 176.000 0.065 0.000 0.985 104 Q CA 2.085 57.902 55.803 0.023 0.000 0.863 104 Q CB -0.402 28.334 28.738 -0.003 0.000 0.904 104 Q HN 0.776 nan 8.270 nan 0.000 0.422 105 H N -0.376 118.710 119.070 0.027 0.000 2.389 105 H HA 0.035 4.591 4.556 0.000 0.000 0.299 105 H C 1.642 176.981 175.328 0.019 0.000 1.081 105 H CA 1.788 57.855 56.048 0.033 0.000 1.345 105 H CB 0.200 29.992 29.762 0.050 0.000 1.393 105 H HN 0.215 nan 8.280 nan 0.000 0.520 106 R N -0.113 120.394 120.500 0.011 0.000 2.115 106 R HA -0.059 4.281 4.340 0.000 0.000 0.226 106 R C 2.235 178.492 176.300 -0.072 0.000 1.100 106 R CA 0.948 57.021 56.100 -0.046 0.000 0.980 106 R CB -0.175 30.137 30.300 0.020 0.000 0.875 106 R HN 0.345 nan 8.270 nan 0.000 0.445 107 L N 1.363 122.558 121.223 -0.046 0.000 2.072 107 L HA -0.140 4.200 4.340 0.000 0.000 0.205 107 L C 1.025 177.854 176.870 -0.069 0.000 1.079 107 L CA 1.930 56.742 54.840 -0.045 0.000 0.752 107 L CB -0.563 41.480 42.059 -0.028 0.000 0.906 107 L HN 0.110 nan 8.230 nan 0.000 0.436 108 D N -0.234 120.113 120.400 -0.089 0.000 2.144 108 D HA -0.176 4.464 4.640 0.000 0.000 0.199 108 D C 2.046 178.265 176.300 -0.135 0.000 0.984 108 D CA 0.939 54.881 54.000 -0.098 0.000 0.834 108 D CB 0.098 40.848 40.800 -0.083 0.000 0.955 108 D HN 0.347 nan 8.370 nan 0.000 0.465 109 Q N -0.598 119.075 119.800 -0.211 0.000 2.403 109 Q HA 0.196 4.536 4.340 0.000 0.000 0.203 109 Q C 1.404 177.340 176.000 -0.106 0.000 0.932 109 Q CA 0.567 56.257 55.803 -0.187 0.000 0.945 109 Q CB 0.202 28.777 28.738 -0.272 0.000 1.045 109 Q HN 0.310 nan 8.270 nan 0.000 0.511 110 G N 1.395 110.144 108.800 -0.086 0.000 2.187 110 G HA2 -0.365 3.595 3.960 0.000 0.000 0.261 110 G HA3 -0.365 3.595 3.960 0.000 0.000 0.261 110 G C 0.721 175.595 174.900 -0.042 0.000 1.000 110 G CA 0.827 45.895 45.100 -0.053 0.000 0.718 110 G HN 0.471 nan 8.290 nan 0.000 0.519 111 E N -0.554 119.617 120.200 -0.049 0.000 2.268 111 E HA 0.136 4.486 4.350 0.000 0.000 0.195 111 E C 1.571 178.163 176.600 -0.015 0.000 0.995 111 E CA 1.149 57.532 56.400 -0.028 0.000 0.836 111 E CB 0.026 29.713 29.700 -0.023 0.000 0.763 111 E HN 0.918 nan 8.360 nan 0.000 0.491 112 I N -3.392 117.168 120.570 -0.017 0.000 3.191 112 I HA 0.404 4.574 4.170 0.000 0.000 0.313 112 I C -0.314 175.796 176.117 -0.012 0.000 1.193 112 I CA -1.300 59.995 61.300 -0.008 0.000 0.968 112 I CB 2.076 40.076 38.000 -0.000 0.000 1.262 112 I HN -0.251 nan 8.210 nan 0.000 0.456 113 S N 1.311 117.008 115.700 -0.006 0.000 2.687 113 S HA 0.650 5.120 4.470 0.000 0.000 0.283 113 S C 1.030 175.628 174.600 -0.004 0.000 1.170 113 S CA -0.171 58.026 58.200 -0.006 0.000 1.008 113 S CB 1.671 64.871 63.200 -0.002 0.000 1.026 113 S HN 1.009 nan 8.310 nan 0.000 0.541 114 A N 1.087 123.904 122.820 -0.005 0.000 2.024 114 A HA 0.097 4.417 4.320 0.000 0.000 0.220 114 A C 1.983 179.573 177.584 0.010 0.000 1.164 114 A CA 1.748 53.784 52.037 -0.002 0.000 0.643 114 A CB -1.575 17.422 19.000 -0.005 0.000 0.806 114 A HN 1.089 nan 8.150 nan 0.000 0.451 115 G N -0.797 108.010 108.800 0.012 0.000 2.426 115 G HA2 -0.085 3.875 3.960 0.000 0.000 0.214 115 G HA3 -0.085 3.875 3.960 0.000 0.000 0.214 115 G C 1.118 176.029 174.900 0.018 0.000 1.156 115 G CA 0.887 45.998 45.100 0.018 0.000 0.802 115 G HN 0.461 nan 8.290 nan 0.000 0.534 116 D N 1.346 121.754 120.400 0.014 0.000 2.144 116 D HA -0.034 4.606 4.640 0.000 0.000 0.200 116 D C 2.788 179.097 176.300 0.016 0.000 0.978 116 D CA 1.101 55.109 54.000 0.014 0.000 0.833 116 D CB -0.177 40.629 40.800 0.011 0.000 0.961 116 D HN 0.302 nan 8.370 nan 0.000 0.470 117 A N 1.333 124.160 122.820 0.013 0.000 1.930 117 A HA -0.021 4.299 4.320 0.000 0.000 0.217 117 A C 2.349 179.945 177.584 0.020 0.000 1.175 117 A CA 1.907 53.950 52.037 0.011 0.000 0.627 117 A CB -0.531 18.470 19.000 0.002 0.000 0.815 117 A HN 0.232 nan 8.150 nan 0.000 0.443 118 A N -0.716 122.121 122.820 0.028 0.000 1.902 118 A HA -0.014 4.306 4.320 0.000 0.000 0.217 118 A C 2.342 179.957 177.584 0.051 0.000 1.181 118 A CA 1.802 53.866 52.037 0.045 0.000 0.623 118 A CB -1.008 18.021 19.000 0.049 0.000 0.818 118 A HN 0.816 nan 8.150 nan 0.000 0.443 119 V N -0.496 119.442 119.914 0.040 0.000 2.379 119 V HA -0.146 3.974 4.120 0.000 0.000 0.245 119 V C 2.373 178.493 176.094 0.043 0.000 1.044 119 V CA 2.255 64.580 62.300 0.041 0.000 1.036 119 V CB -0.288 31.553 31.823 0.030 0.000 0.664 119 V HN 0.302 nan 8.190 nan 0.000 0.453 120 V N -0.266 119.668 119.914 0.033 0.000 2.307 120 V HA -0.257 3.863 4.120 0.000 0.000 0.245 120 V C 2.541 178.652 176.094 0.028 0.000 1.045 120 V CA 2.506 64.822 62.300 0.027 0.000 1.024 120 V CB -0.671 31.163 31.823 0.018 0.000 0.651 120 V HN 0.528 nan 8.190 nan 0.000 0.449 121 M N 0.100 119.715 119.600 0.026 0.000 2.108 121 M HA -0.162 4.318 4.480 0.000 0.000 0.261 121 M C 2.175 178.512 176.300 0.062 0.000 1.066 121 M CA 2.106 57.419 55.300 0.021 0.000 1.107 121 M CB -1.162 31.451 32.600 0.022 0.000 1.356 121 M HN 0.382 nan 8.290 nan 0.000 0.406 122 T N -1.033 113.585 114.554 0.107 0.000 2.708 122 T HA -0.133 4.217 4.350 0.000 0.000 0.266 122 T C 1.976 176.799 174.700 0.204 0.000 1.037 122 T CA 1.861 64.081 62.100 0.200 0.000 1.146 122 T CB -0.516 68.443 68.868 0.151 0.000 0.865 122 T HN 0.500 nan 8.240 nan 0.000 0.435 123 S N 0.798 116.570 115.700 0.121 0.000 2.419 123 S HA -0.058 4.412 4.470 0.000 0.000 0.233 123 S C 2.231 176.883 174.600 0.086 0.000 1.016 123 S CA 1.287 59.549 58.200 0.104 0.000 0.974 123 S CB -0.400 62.840 63.200 0.066 0.000 0.786 123 S HN 0.504 nan 8.310 nan 0.000 0.492 124 A N 0.884 123.732 122.820 0.047 0.000 1.874 124 A HA 0.031 4.351 4.320 0.000 0.000 0.214 124 A C 2.149 179.712 177.584 -0.035 0.000 1.189 124 A CA 1.063 53.097 52.037 -0.004 0.000 0.615 124 A CB -0.720 18.250 19.000 -0.051 0.000 0.830 124 A HN 0.498 nan 8.150 nan 0.000 0.443 125 Q N -0.178 119.587 119.800 -0.057 0.000 2.308 125 Q HA -0.159 4.181 4.340 0.000 0.000 0.209 125 Q C 1.947 177.863 176.000 -0.140 0.000 0.985 125 Q CA 0.926 56.610 55.803 -0.199 0.000 0.881 125 Q CB -0.443 28.038 28.738 -0.429 0.000 0.917 125 Q HN 0.647 nan 8.270 nan 0.000 0.443 126 I N -0.058 120.546 120.570 0.057 0.000 2.193 126 I HA -0.185 3.985 4.170 0.000 0.000 0.240 126 I C 1.965 178.176 176.117 0.157 0.000 1.084 126 I CA 1.303 62.695 61.300 0.153 0.000 1.365 126 I CB -1.405 36.718 38.000 0.206 0.000 1.064 126 I HN 0.140 nan 8.210 nan 0.000 0.410 127 T N 1.508 116.160 114.554 0.162 0.000 2.759 127 T HA -0.159 4.191 4.350 0.000 0.000 0.269 127 T C 1.924 176.843 174.700 0.366 0.000 1.042 127 T CA 1.227 63.498 62.100 0.285 0.000 1.140 127 T CB -0.106 68.875 68.868 0.188 0.000 0.864 127 T HN 0.178 nan 8.240 nan 0.000 0.455 128 M N 0.771 120.434 119.600 0.106 0.000 2.254 128 M HA 0.120 4.600 4.480 0.000 0.000 0.265 128 M C 2.636 179.118 176.300 0.304 0.000 1.066 128 M CA 1.251 56.569 55.300 0.029 0.000 1.123 128 M CB -1.224 31.134 32.600 -0.404 0.000 1.388 128 M HN 0.374 nan 8.290 nan 0.000 0.425 129 G N -0.592 108.309 108.800 0.167 0.000 2.887 129 G HA2 -0.027 3.933 3.960 0.000 0.000 0.211 129 G HA3 -0.027 3.933 3.960 0.000 0.000 0.211 129 G C 1.535 176.586 174.900 0.251 0.000 1.152 129 G CA -0.098 45.118 45.100 0.193 0.000 0.769 129 G HN 0.199 nan 8.290 nan 0.000 0.541 130 M N 1.527 121.246 119.600 0.198 0.000 2.088 130 M HA -0.081 4.399 4.480 0.000 0.000 0.256 130 M C -0.696 175.589 176.300 -0.026 0.000 1.071 130 M CA 1.830 57.174 55.300 0.073 0.000 1.097 130 M CB -1.189 31.440 32.600 0.049 0.000 1.315 130 M HN 0.052 nan 8.290 nan 0.000 0.406 131 P HA -0.120 nan 4.420 nan 0.000 0.218 131 P C 0.863 178.216 177.300 0.089 0.000 1.149 131 P CA 1.380 64.392 63.100 -0.146 0.000 0.817 131 P CB -0.293 31.235 31.700 -0.287 0.000 0.785 132 Y N -0.428 119.945 120.300 0.121 0.000 2.286 132 Y HA -0.022 4.528 4.550 0.000 0.000 0.293 132 Y C 2.561 178.454 175.900 -0.011 0.000 1.124 132 Y CA 0.997 59.131 58.100 0.056 0.000 1.178 132 Y CB -1.260 37.221 38.460 0.035 0.000 1.010 132 Y HN -0.117 nan 8.280 nan 0.000 0.536 133 A N 0.402 123.322 122.820 0.166 0.000 1.841 133 A HA -0.232 4.088 4.320 0.000 0.000 0.216 133 A C 2.369 179.988 177.584 0.058 0.000 1.199 133 A CA 2.839 54.923 52.037 0.080 0.000 0.621 133 A CB -1.505 17.544 19.000 0.081 0.000 0.835 133 A HN 0.317 nan 8.150 nan 0.000 0.445 134 V N -2.100 117.847 119.914 0.054 0.000 2.380 134 V HA -0.247 3.873 4.120 0.000 0.000 0.251 134 V C 2.254 178.389 176.094 0.069 0.000 1.063 134 V CA 2.785 65.113 62.300 0.048 0.000 1.055 134 V CB -2.097 29.739 31.823 0.022 0.000 0.657 134 V HN 0.479 nan 8.190 nan 0.000 0.455 135 T N 0.258 114.865 114.554 0.089 0.000 2.674 135 T HA -0.233 4.117 4.350 0.000 0.000 0.265 135 T C 1.857 176.599 174.700 0.070 0.000 1.039 135 T CA 1.977 64.138 62.100 0.101 0.000 1.150 135 T CB -0.612 68.303 68.868 0.078 0.000 0.864 135 T HN 0.746 nan 8.240 nan 0.000 0.427 136 D N 1.198 121.613 120.400 0.024 0.000 2.149 136 D HA -0.122 4.518 4.640 0.000 0.000 0.198 136 D C 2.297 178.621 176.300 0.041 0.000 0.990 136 D CA 1.348 55.350 54.000 0.004 0.000 0.839 136 D CB -0.120 40.640 40.800 -0.066 0.000 0.948 136 D HN 0.366 nan 8.370 nan 0.000 0.460 137 A N 0.593 123.439 122.820 0.043 0.000 1.851 137 A HA -0.146 4.174 4.320 0.000 0.000 0.216 137 A C 2.646 180.268 177.584 0.063 0.000 1.195 137 A CA 2.052 54.117 52.037 0.047 0.000 0.622 137 A CB -0.952 18.074 19.000 0.042 0.000 0.831 137 A HN 0.222 nan 8.150 nan 0.000 0.444 138 V N -0.590 119.372 119.914 0.080 0.000 2.626 138 V HA -0.170 3.950 4.120 0.000 0.000 0.252 138 V C 2.428 178.624 176.094 0.170 0.000 1.067 138 V CA 1.683 64.047 62.300 0.107 0.000 1.081 138 V CB -0.743 31.146 31.823 0.110 0.000 0.686 138 V HN 0.490 nan 8.190 nan 0.000 0.468 139 L N 0.698 122.019 121.223 0.163 0.000 2.044 139 L HA 0.067 4.407 4.340 0.000 0.000 0.205 139 L C 2.579 179.576 176.870 0.211 0.000 1.075 139 L CA 1.970 56.938 54.840 0.214 0.000 0.747 139 L CB -0.999 41.161 42.059 0.169 0.000 0.903 139 L HN 0.217 nan 8.230 nan 0.000 0.435 140 A N 0.921 123.819 122.820 0.129 0.000 1.916 140 A HA -0.293 4.027 4.320 0.000 0.000 0.224 140 A C 0.058 177.691 177.584 0.082 0.000 1.366 140 A CA 2.842 54.937 52.037 0.096 0.000 0.692 140 A CB -2.610 16.426 19.000 0.061 0.000 0.841 140 A HN 0.507 nan 8.150 nan 0.000 0.480 141 P HA -0.179 nan 4.420 nan 0.000 0.219 141 P C 0.691 177.956 177.300 -0.058 0.000 1.146 141 P CA 1.952 65.022 63.100 -0.050 0.000 0.808 141 P CB -0.425 31.190 31.700 -0.141 0.000 0.779 142 H N -1.117 117.985 119.070 0.054 0.000 2.512 142 H HA 0.083 4.639 4.556 0.000 0.000 0.279 142 H C 1.043 176.413 175.328 0.068 0.000 0.999 142 H CA -0.160 55.922 56.048 0.058 0.000 1.283 142 H CB -0.188 29.610 29.762 0.059 0.000 1.421 142 H HN 0.051 nan 8.280 nan 0.000 0.554 143 I N 1.846 122.536 120.570 0.200 0.000 2.556 143 I HA 0.084 4.255 4.170 0.000 0.000 0.284 143 I C 1.312 177.506 176.117 0.128 0.000 1.114 143 I CA 0.419 61.812 61.300 0.156 0.000 1.418 143 I CB 0.507 38.594 38.000 0.144 0.000 1.394 143 I HN 0.207 nan 8.210 nan 0.000 0.552 144 G N 4.318 113.199 108.800 0.135 0.000 2.828 144 G HA2 0.621 4.581 3.960 0.000 0.000 0.244 144 G HA3 0.621 4.581 3.960 0.000 0.000 0.244 144 G C 0.030 175.009 174.900 0.133 0.000 1.365 144 G CA -0.599 44.581 45.100 0.132 0.000 1.041 144 G HN 0.744 nan 8.290 nan 0.000 0.560 145 G N -0.927 107.959 108.800 0.144 0.000 2.539 145 G HA2 0.436 4.396 3.960 0.000 0.000 0.258 145 G HA3 0.436 4.396 3.960 0.000 0.000 0.258 145 G C -0.027 174.968 174.900 0.158 0.000 1.202 145 G CA -0.318 44.864 45.100 0.137 0.000 0.851 145 G HN 0.565 nan 8.290 nan 0.000 0.556 146 E N -0.342 119.926 120.200 0.113 0.000 2.467 146 E HA 0.214 4.564 4.350 0.000 0.000 0.264 146 E C 0.955 177.595 176.600 0.066 0.000 1.020 146 E CA 0.406 56.849 56.400 0.072 0.000 0.945 146 E CB 1.009 30.751 29.700 0.069 0.000 0.942 146 E HN 0.480 nan 8.360 nan 0.000 0.449 147 A N 2.594 125.389 122.820 -0.041 0.000 1.984 147 A HA 0.423 4.743 4.320 0.000 0.000 0.203 147 A C 0.722 178.288 177.584 -0.029 0.000 1.292 147 A CA 0.952 52.938 52.037 -0.085 0.000 0.782 147 A CB 0.654 19.445 19.000 -0.349 0.000 0.924 147 A HN 0.662 nan 8.150 nan 0.000 0.475 155 P HA 0.412 nan 4.420 nan 0.000 0.268 155 P C 0.967 178.250 177.300 -0.028 0.000 1.204 155 P CA 0.637 63.714 63.100 -0.038 0.000 0.768 155 P CB 1.330 33.005 31.700 -0.042 0.000 0.842 156 A N 3.079 125.886 122.820 -0.021 0.000 2.121 156 A HA 0.055 4.375 4.320 0.000 0.000 0.218 156 A C 0.748 178.318 177.584 -0.023 0.000 1.154 156 A CA 0.967 52.995 52.037 -0.015 0.000 0.679 156 A CB -0.470 18.528 19.000 -0.004 0.000 0.795 156 A HN 0.542 nan 8.150 nan 0.000 0.458 157 L N -2.102 119.103 121.223 -0.029 0.000 2.611 157 L HA 0.446 4.786 4.340 0.000 0.000 0.260 157 L C -1.311 175.533 176.870 -0.044 0.000 0.924 157 L CA 0.122 54.938 54.840 -0.040 0.000 0.901 157 L CB 1.785 43.818 42.059 -0.043 0.000 1.369 157 L HN -0.094 nan 8.230 nan 0.000 0.415 158 T N 5.697 120.217 114.554 -0.056 0.000 2.770 158 T HA 0.592 4.942 4.350 0.000 0.000 0.283 158 T C -0.530 174.110 174.700 -0.101 0.000 0.988 158 T CA -0.211 61.853 62.100 -0.060 0.000 0.957 158 T CB 0.832 69.668 68.868 -0.053 0.000 0.930 158 T HN 0.472 nan 8.240 nan 0.000 0.443 159 L N 5.001 126.152 121.223 -0.121 0.000 2.280 159 L HA 0.503 4.843 4.340 0.000 0.000 0.287 159 L C -0.543 176.139 176.870 -0.313 0.000 1.023 159 L CA -0.881 53.784 54.840 -0.292 0.000 0.819 159 L CB 0.800 42.666 42.059 -0.322 0.000 1.212 159 L HN 0.441 nan 8.230 nan 0.000 0.420 160 I N 4.160 124.529 120.570 -0.335 0.000 2.321 160 I HA 0.310 4.480 4.170 0.000 0.000 0.291 160 I C -0.226 175.617 176.117 -0.457 0.000 0.998 160 I CA -0.101 61.093 61.300 -0.177 0.000 1.227 160 I CB 0.959 39.016 38.000 0.095 0.000 1.368 160 I HN 0.322 nan 8.210 nan 0.000 0.466 161 F N 3.282 123.045 119.950 -0.311 0.000 2.492 161 F HA 0.267 4.794 4.527 0.000 0.000 0.327 161 F C 0.579 176.282 175.800 -0.162 0.000 1.079 161 F CA -0.764 57.012 58.000 -0.373 0.000 0.967 161 F CB 1.456 40.183 39.000 -0.456 0.000 1.169 161 F HN 0.391 nan 8.300 nan 0.000 0.472 162 D N 2.932 123.349 120.400 0.027 0.000 2.479 162 D HA 0.452 5.092 4.640 0.000 0.000 0.218 162 D C -0.931 175.624 176.300 0.425 0.000 1.131 162 D CA 0.129 54.242 54.000 0.188 0.000 0.916 162 D CB 0.024 40.889 40.800 0.110 0.000 1.022 162 D HN 0.469 nan 8.370 nan 0.000 0.515 163 R N 1.458 122.200 120.500 0.404 0.000 0.961 163 R HA -0.163 4.177 4.340 0.000 0.000 0.431 163 R C -0.713 175.828 176.300 0.402 0.000 1.361 163 R CA -0.216 56.091 56.100 0.345 0.000 1.076 163 R CB -0.781 29.630 30.300 0.186 0.000 3.235 163 R HN 0.619 nan 8.270 nan 0.000 0.516 164 H N 3.535 122.710 119.070 0.176 0.000 2.499 164 H HA 0.220 4.776 4.556 0.000 0.000 0.352 164 H C -1.664 173.578 175.328 -0.143 0.000 1.237 164 H CA -2.001 54.059 56.048 0.019 0.000 1.343 164 H CB 1.610 31.247 29.762 -0.209 0.000 1.578 164 H HN 0.240 nan 8.280 nan 0.000 0.577 165 P HA -0.103 nan 4.420 nan 0.000 0.220 165 P C 1.629 178.842 177.300 -0.146 0.000 1.148 165 P CA 1.374 64.271 63.100 -0.338 0.000 0.803 165 P CB -0.124 31.354 31.700 -0.369 0.000 0.782 166 I N -3.994 116.605 120.570 0.048 0.000 2.700 166 I HA -0.132 4.038 4.170 0.000 0.000 0.261 166 I C 1.808 177.938 176.117 0.021 0.000 1.219 166 I CA 1.320 62.659 61.300 0.066 0.000 1.463 166 I CB -0.842 37.221 38.000 0.105 0.000 1.092 166 I HN -0.184 nan 8.210 nan 0.000 0.452 167 A N 1.390 124.234 122.820 0.040 0.000 1.968 167 A HA 0.201 4.521 4.320 0.000 0.000 0.217 167 A C 2.501 180.120 177.584 0.059 0.000 1.169 167 A CA 1.440 53.559 52.037 0.137 0.000 0.638 167 A CB -0.579 18.544 19.000 0.205 0.000 0.812 167 A HN 0.589 nan 8.150 nan 0.000 0.446 168 A N -1.060 121.693 122.820 -0.112 0.000 1.984 168 A HA 0.358 4.678 4.320 0.000 0.000 0.214 168 A C 1.774 179.189 177.584 -0.281 0.000 1.173 168 A CA 0.761 52.678 52.037 -0.200 0.000 0.673 168 A CB -0.191 18.684 19.000 -0.208 0.000 0.830 168 A HN 0.386 nan 8.150 nan 0.000 0.453 169 L N -1.069 120.052 121.223 -0.170 0.000 2.640 169 L HA 0.257 4.597 4.340 0.000 0.000 0.230 169 L C 1.452 178.313 176.870 -0.014 0.000 1.123 169 L CA 0.098 54.866 54.840 -0.120 0.000 0.900 169 L CB 0.782 42.853 42.059 0.020 0.000 1.146 169 L HN 0.487 nan 8.230 nan 0.000 0.484 170 L N -3.155 118.044 121.223 -0.040 0.000 2.230 170 L HA 0.120 4.460 4.340 0.000 0.000 0.164 170 L C 1.905 178.739 176.870 -0.059 0.000 1.237 170 L CA 0.925 55.756 54.840 -0.014 0.000 1.030 170 L CB -0.413 41.628 42.059 -0.030 0.000 2.103 170 L HN -0.063 nan 8.230 nan 0.000 0.490 171 C N 0.201 119.430 119.300 -0.118 0.000 2.442 171 C HA -0.126 4.334 4.460 0.000 0.000 0.279 171 C C 2.514 177.397 174.990 -0.179 0.000 1.237 171 C CA 1.374 60.242 59.018 -0.250 0.000 1.722 171 C CB -1.252 26.220 27.740 -0.446 0.000 2.056 171 C HN 0.651 nan 8.230 nan 0.000 0.469 172 Y N 1.060 121.305 120.300 -0.092 0.000 2.200 172 Y HA -0.041 4.509 4.550 0.000 0.000 0.290 172 Y C 0.064 175.911 175.900 -0.088 0.000 1.137 172 Y CA 1.619 59.668 58.100 -0.085 0.000 1.163 172 Y CB -1.951 36.431 38.460 -0.129 0.000 0.988 172 Y HN 0.274 nan 8.280 nan 0.000 0.518 173 P HA -0.263 nan 4.420 nan 0.000 0.214 173 P C 1.514 178.866 177.300 0.087 0.000 1.163 173 P CA 2.594 65.719 63.100 0.042 0.000 0.889 173 P CB -0.163 31.557 31.700 0.034 0.000 0.790 174 A N -0.173 122.678 122.820 0.052 0.000 1.892 174 A HA -0.222 4.098 4.320 0.000 0.000 0.218 174 A C 2.329 179.943 177.584 0.050 0.000 1.188 174 A CA 2.517 54.583 52.037 0.049 0.000 0.631 174 A CB -1.708 17.265 19.000 -0.046 0.000 0.822 174 A HN 0.200 nan 8.150 nan 0.000 0.447 175 A N -0.582 122.214 122.820 -0.039 0.000 1.883 175 A HA -0.199 4.121 4.320 0.000 0.000 0.217 175 A C 2.185 179.755 177.584 -0.023 0.000 1.186 175 A CA 1.654 53.652 52.037 -0.064 0.000 0.624 175 A CB -0.496 18.422 19.000 -0.137 0.000 0.822 175 A HN 0.414 nan 8.150 nan 0.000 0.444 176 R N -1.685 118.824 120.500 0.014 0.000 2.152 176 R HA -0.131 4.209 4.340 0.000 0.000 0.232 176 R C 1.955 178.273 176.300 0.030 0.000 1.117 176 R CA 1.505 57.613 56.100 0.013 0.000 0.981 176 R CB -0.960 29.355 30.300 0.025 0.000 0.870 176 R HN 0.810 nan 8.270 nan 0.000 0.451 177 Y N 1.075 121.354 120.300 -0.035 0.000 2.133 177 Y HA -0.162 4.389 4.550 0.000 0.000 0.287 177 Y C 1.919 177.781 175.900 -0.063 0.000 1.134 177 Y CA 1.028 59.105 58.100 -0.040 0.000 1.133 177 Y CB -0.601 37.829 38.460 -0.051 0.000 0.987 177 Y HN -0.147 nan 8.280 nan 0.000 0.502 178 L N 0.327 121.382 121.223 -0.280 0.000 2.270 178 L HA -0.245 4.095 4.340 0.000 0.000 0.217 178 L C 1.793 178.494 176.870 -0.282 0.000 1.107 178 L CA 1.603 56.234 54.840 -0.350 0.000 0.772 178 L CB -0.789 41.182 42.059 -0.147 0.000 0.902 178 L HN 0.429 nan 8.230 nan 0.000 0.439 179 M N -1.641 117.841 119.600 -0.196 0.000 2.431 179 M HA 0.289 4.769 4.480 0.000 0.000 0.237 179 M C 1.423 177.642 176.300 -0.135 0.000 1.130 179 M CA 0.701 55.921 55.300 -0.134 0.000 1.002 179 M CB -0.737 31.818 32.600 -0.075 0.000 1.524 179 M HN 0.323 nan 8.290 nan 0.000 0.482 180 G N 1.433 110.114 108.800 -0.198 0.000 2.160 180 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 180 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 180 G C 0.608 175.472 174.900 -0.061 0.000 1.008 180 G CA 0.711 45.726 45.100 -0.142 0.000 0.724 180 G HN 0.577 nan 8.290 nan 0.000 0.514 181 S N -2.142 113.537 115.700 -0.034 0.000 2.701 181 S HA 0.674 5.144 4.470 0.000 0.000 0.242 181 S C 0.129 174.757 174.600 0.047 0.000 1.025 181 S CA 0.648 58.849 58.200 0.002 0.000 1.016 181 S CB 0.585 63.776 63.200 -0.015 0.000 0.977 181 S HN 1.096 nan 8.310 nan 0.000 0.546 182 M N 2.981 122.640 119.600 0.097 0.000 2.238 182 M HA 0.396 4.876 4.480 0.000 0.000 0.278 182 M C -0.583 175.851 176.300 0.224 0.000 1.040 182 M CA -0.059 55.333 55.300 0.153 0.000 0.969 182 M CB 1.885 34.588 32.600 0.172 0.000 1.694 182 M HN 0.251 nan 8.290 nan 0.000 0.472 183 T N 2.952 117.598 114.554 0.154 0.000 2.930 183 T HA 0.351 4.702 4.350 0.000 0.000 0.306 183 T C -1.922 172.814 174.700 0.061 0.000 1.045 183 T CA -0.883 61.294 62.100 0.128 0.000 1.134 183 T CB 0.369 69.274 68.868 0.061 0.000 0.961 183 T HN 0.650 nan 8.240 nan 0.000 0.545 184 P HA -0.071 nan 4.420 nan 0.000 0.223 184 P C 1.171 178.378 177.300 -0.156 0.000 1.151 184 P CA 0.852 63.785 63.100 -0.278 0.000 0.787 184 P CB 0.221 31.629 31.700 -0.486 0.000 0.788 185 Q N 0.398 120.115 119.800 -0.139 0.000 2.084 185 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 185 Q C 2.490 178.464 176.000 -0.044 0.000 0.978 185 Q CA 2.189 57.927 55.803 -0.108 0.000 0.844 185 Q CB -1.068 27.659 28.738 -0.018 0.000 0.898 185 Q HN 0.221 nan 8.270 nan 0.000 0.426 186 A N -0.236 122.567 122.820 -0.028 0.000 1.898 186 A HA -0.119 4.201 4.320 0.000 0.000 0.216 186 A C 2.304 179.896 177.584 0.013 0.000 1.181 186 A CA 1.219 53.220 52.037 -0.060 0.000 0.620 186 A CB -0.800 18.209 19.000 0.016 0.000 0.819 186 A HN 0.227 nan 8.150 nan 0.000 0.442 187 V N 0.162 120.155 119.914 0.130 0.000 2.332 187 V HA -0.263 3.857 4.120 0.000 0.000 0.248 187 V C 2.491 178.662 176.094 0.127 0.000 1.055 187 V CA 2.047 64.485 62.300 0.229 0.000 1.038 187 V CB -0.562 31.383 31.823 0.203 0.000 0.651 187 V HN 0.583 nan 8.190 nan 0.000 0.450 188 L N -0.643 120.567 121.223 -0.021 0.000 2.313 188 L HA -0.036 4.304 4.340 0.000 0.000 0.214 188 L C 2.546 179.389 176.870 -0.045 0.000 1.119 188 L CA 0.946 55.716 54.840 -0.116 0.000 0.809 188 L CB -0.583 41.360 42.059 -0.194 0.000 0.933 188 L HN 0.373 nan 8.230 nan 0.000 0.449 189 A N 0.007 122.779 122.820 -0.079 0.000 1.897 189 A HA -0.169 4.151 4.320 0.000 0.000 0.215 189 A C 1.925 179.424 177.584 -0.142 0.000 1.181 189 A CA 1.183 53.130 52.037 -0.151 0.000 0.620 189 A CB -0.589 18.234 19.000 -0.296 0.000 0.821 189 A HN 0.255 nan 8.150 nan 0.000 0.443 190 F N 0.083 120.035 119.950 0.004 0.000 2.134 190 F HA -0.139 4.388 4.527 0.000 0.000 0.299 190 F C 2.485 178.279 175.800 -0.010 0.000 1.097 190 F CA 1.284 59.286 58.000 0.003 0.000 1.264 190 F CB -0.862 38.144 39.000 0.010 0.000 1.001 190 F HN 0.018 nan 8.300 nan 0.000 0.479 191 V N 0.055 120.057 119.914 0.146 0.000 2.332 191 V HA -0.328 3.792 4.120 0.000 0.000 0.248 191 V C 2.613 178.727 176.094 0.034 0.000 1.055 191 V CA 1.789 64.119 62.300 0.050 0.000 1.038 191 V CB -1.446 30.346 31.823 -0.051 0.000 0.651 191 V HN 0.367 nan 8.190 nan 0.000 0.450 192 A N -0.498 122.335 122.820 0.022 0.000 2.024 192 A HA -0.136 4.184 4.320 0.000 0.000 0.220 192 A C 2.048 179.649 177.584 0.028 0.000 1.164 192 A CA 1.654 53.703 52.037 0.020 0.000 0.643 192 A CB -0.484 18.524 19.000 0.013 0.000 0.806 192 A HN 0.567 nan 8.150 nan 0.000 0.451 193 L N -0.411 120.842 121.223 0.050 0.000 2.592 193 L HA 0.245 4.585 4.340 0.000 0.000 0.227 193 L C 0.049 176.956 176.870 0.062 0.000 1.127 193 L CA -0.364 54.512 54.840 0.060 0.000 0.884 193 L CB -0.118 41.997 42.059 0.092 0.000 1.065 193 L HN 0.244 nan 8.230 nan 0.000 0.457 194 I N 3.566 124.170 120.570 0.057 0.000 2.664 194 I HA 0.017 4.187 4.170 0.000 0.000 0.284 194 I C -1.489 174.647 176.117 0.032 0.000 1.154 194 I CA -1.426 59.900 61.300 0.044 0.000 1.402 194 I CB 0.264 38.287 38.000 0.038 0.000 1.395 194 I HN -0.078 nan 8.210 nan 0.000 0.545 195 P HA 0.108 nan 4.420 nan 0.000 0.269 195 P C -2.519 174.795 177.300 0.024 0.000 1.217 195 P CA -1.040 62.072 63.100 0.021 0.000 0.783 195 P CB -0.381 31.326 31.700 0.012 0.000 0.898 196 P HA 0.048 nan 4.420 nan 0.000 0.268 196 P C -0.198 177.121 177.300 0.031 0.000 1.208 196 P CA 0.568 63.682 63.100 0.024 0.000 0.777 196 P CB -0.059 31.655 31.700 0.022 0.000 0.875 197 T N 3.595 118.166 114.554 0.028 0.000 2.782 197 T HA 0.248 4.598 4.350 0.000 0.000 0.298 197 T C 0.526 175.253 174.700 0.045 0.000 0.944 197 T CA -0.333 61.784 62.100 0.028 0.000 1.001 197 T CB -0.673 68.192 68.868 -0.004 0.000 0.932 197 T HN 0.161 nan 8.240 nan 0.000 0.524 198 L N 4.604 125.866 121.223 0.065 0.000 2.503 198 L HA 0.146 4.486 4.340 0.000 0.000 0.287 198 L C -1.822 175.111 176.870 0.104 0.000 1.252 198 L CA -1.622 53.270 54.840 0.087 0.000 0.835 198 L CB -0.442 41.683 42.059 0.110 0.000 1.099 198 L HN 0.293 nan 8.230 nan 0.000 0.516 199 P HA 0.061 nan 4.420 nan 0.000 0.272 199 P C 0.271 177.672 177.300 0.168 0.000 1.240 199 P CA 0.240 63.422 63.100 0.137 0.000 0.791 199 P CB 0.546 32.317 31.700 0.118 0.000 0.978 200 G N 0.570 109.497 108.800 0.211 0.000 2.366 200 G HA2 -0.208 3.752 3.960 0.000 0.000 0.299 200 G HA3 -0.208 3.752 3.960 0.000 0.000 0.299 200 G C -0.119 174.938 174.900 0.262 0.000 1.020 200 G CA 0.023 45.242 45.100 0.197 0.000 1.026 200 G HN 0.541 nan 8.290 nan 0.000 0.512 201 T N 1.629 116.372 114.554 0.316 0.000 2.832 201 T HA 0.358 4.708 4.350 0.000 0.000 0.313 201 T C 0.240 175.138 174.700 0.330 0.000 1.035 201 T CA -0.572 61.681 62.100 0.255 0.000 0.950 201 T CB 0.414 69.303 68.868 0.035 0.000 0.984 201 T HN 0.388 nan 8.240 nan 0.000 0.486 202 N N 4.139 123.083 118.700 0.406 0.000 2.422 202 N HA 0.316 5.056 4.740 0.000 0.000 0.266 202 N C -0.672 175.106 175.510 0.446 0.000 1.007 202 N CA -0.486 52.877 53.050 0.522 0.000 0.941 202 N CB 1.496 40.219 38.487 0.393 0.000 1.115 202 N HN 0.435 nan 8.380 nan 0.000 0.492 203 I N 2.533 123.331 120.570 0.379 0.000 2.362 203 I HA 0.278 4.448 4.170 0.000 0.000 0.289 203 I C 0.073 176.399 176.117 0.348 0.000 0.994 203 I CA -0.754 60.711 61.300 0.276 0.000 1.158 203 I CB 1.542 39.597 38.000 0.090 0.000 1.315 203 I HN 0.024 nan 8.210 nan 0.000 0.451 204 V N 7.650 127.762 119.914 0.330 0.000 2.394 204 V HA 0.440 4.560 4.120 0.000 0.000 0.282 204 V C 0.267 176.509 176.094 0.246 0.000 1.031 204 V CA -0.449 62.033 62.300 0.303 0.000 0.881 204 V CB 1.927 33.901 31.823 0.251 0.000 0.982 204 V HN 0.467 nan 8.190 nan 0.000 0.451 205 L N 3.824 125.178 121.223 0.219 0.000 2.330 205 L HA 0.806 5.146 4.340 0.000 0.000 0.271 205 L C 0.718 177.706 176.870 0.197 0.000 1.013 205 L CA -0.500 54.444 54.840 0.174 0.000 0.816 205 L CB 1.876 44.046 42.059 0.185 0.000 1.287 205 L HN 0.712 nan 8.230 nan 0.000 0.435 206 G N 0.466 109.365 108.800 0.165 0.000 2.410 206 G HA2 0.676 4.636 3.960 0.000 0.000 0.330 206 G HA3 0.676 4.636 3.960 0.000 0.000 0.330 206 G C -1.136 173.874 174.900 0.182 0.000 1.142 206 G CA -0.407 44.874 45.100 0.301 0.000 0.902 206 G HN 0.710 nan 8.290 nan 0.000 0.491 207 A N 0.654 123.615 122.820 0.234 0.000 2.331 207 A HA 0.796 5.116 4.320 0.000 0.000 0.320 207 A C -1.159 176.513 177.584 0.145 0.000 1.138 207 A CA -0.562 51.559 52.037 0.140 0.000 0.790 207 A CB 1.578 20.641 19.000 0.105 0.000 1.206 207 A HN 1.398 nan 8.150 nan 0.000 0.470 208 L N 3.411 124.692 121.223 0.097 0.000 2.705 208 L HA 0.534 4.874 4.340 0.000 0.000 0.260 208 L C -2.907 174.020 176.870 0.094 0.000 0.921 208 L CA -0.963 53.929 54.840 0.087 0.000 0.948 208 L CB 1.796 43.871 42.059 0.027 0.000 1.427 208 L HN 0.454 nan 8.230 nan 0.000 0.432 209 P HA 0.116 nan 4.420 nan 0.000 0.265 209 P C 0.464 177.813 177.300 0.082 0.000 1.187 209 P CA 0.183 63.324 63.100 0.068 0.000 0.766 209 P CB 0.704 32.435 31.700 0.051 0.000 0.820 210 E N 2.427 122.660 120.200 0.055 0.000 2.035 210 E HA -0.319 4.031 4.350 0.000 0.000 0.204 210 E C 1.336 177.944 176.600 0.013 0.000 1.025 210 E CA 2.047 58.461 56.400 0.024 0.000 0.835 210 E CB -0.136 29.556 29.700 -0.012 0.000 0.764 210 E HN 0.595 nan 8.360 nan 0.000 0.457 211 D N -0.130 120.277 120.400 0.011 0.000 2.182 211 D HA -0.230 4.410 4.640 0.000 0.000 0.201 211 D C 1.946 178.264 176.300 0.029 0.000 0.986 211 D CA 0.884 54.888 54.000 0.008 0.000 0.847 211 D CB -0.468 40.335 40.800 0.006 0.000 0.942 211 D HN 0.053 nan 8.370 nan 0.000 0.467 212 R N 0.062 120.593 120.500 0.051 0.000 2.066 212 R HA -0.118 4.222 4.340 0.000 0.000 0.232 212 R C 2.365 178.728 176.300 0.104 0.000 1.131 212 R CA 1.476 57.614 56.100 0.064 0.000 0.955 212 R CB -0.957 29.381 30.300 0.064 0.000 0.851 212 R HN 0.548 nan 8.270 nan 0.000 0.432 213 H N -0.313 118.748 119.070 -0.014 0.000 2.423 213 H HA 0.012 4.568 4.556 0.000 0.000 0.297 213 H C 2.100 177.401 175.328 -0.045 0.000 1.075 213 H CA 1.218 57.244 56.048 -0.038 0.000 1.342 213 H CB 0.124 29.855 29.762 -0.051 0.000 1.395 213 H HN 0.133 nan 8.280 nan 0.000 0.530 214 I N 0.813 121.391 120.570 0.015 0.000 2.315 214 I HA -0.247 3.923 4.170 0.000 0.000 0.248 214 I C 1.862 177.984 176.117 0.009 0.000 1.117 214 I CA 1.046 62.318 61.300 -0.047 0.000 1.404 214 I CB -0.247 37.722 38.000 -0.052 0.000 1.071 214 I HN 0.335 nan 8.210 nan 0.000 0.419 215 D N 0.776 121.194 120.400 0.030 0.000 2.097 215 D HA -0.163 4.477 4.640 0.000 0.000 0.195 215 D C 2.292 178.615 176.300 0.038 0.000 0.989 215 D CA 1.234 55.251 54.000 0.028 0.000 0.827 215 D CB -0.220 40.598 40.800 0.029 0.000 0.966 215 D HN 0.225 nan 8.370 nan 0.000 0.456 216 R N 0.308 120.846 120.500 0.062 0.000 2.070 216 R HA -0.047 4.293 4.340 0.000 0.000 0.232 216 R C 2.524 178.864 176.300 0.067 0.000 1.138 216 R CA 0.583 56.718 56.100 0.059 0.000 0.936 216 R CB -0.624 29.704 30.300 0.048 0.000 0.839 216 R HN 0.151 nan 8.270 nan 0.000 0.429 217 L N 0.386 121.677 121.223 0.113 0.000 2.034 217 L HA -0.300 4.040 4.340 0.000 0.000 0.217 217 L C 2.324 179.214 176.870 0.033 0.000 1.077 217 L CA 1.924 56.808 54.840 0.073 0.000 0.769 217 L CB -0.527 41.535 42.059 0.005 0.000 0.890 217 L HN 0.352 nan 8.230 nan 0.000 0.435 218 A N 0.452 123.283 122.820 0.020 0.000 1.883 218 A HA -0.278 4.042 4.320 0.000 0.000 0.217 218 A C 2.287 179.877 177.584 0.011 0.000 1.186 218 A CA 2.171 54.213 52.037 0.008 0.000 0.624 218 A CB -0.668 18.334 19.000 0.004 0.000 0.822 218 A HN 0.589 nan 8.150 nan 0.000 0.444 219 K N -0.781 119.630 120.400 0.018 0.000 2.001 219 K HA -0.165 4.155 4.320 0.000 0.000 0.214 219 K C 0.235 176.846 176.600 0.018 0.000 1.050 219 K CA 1.451 57.749 56.287 0.018 0.000 0.934 219 K CB -0.178 32.335 32.500 0.021 0.000 0.718 219 K HN 0.228 nan 8.250 nan 0.000 0.443 220 R N 1.174 121.690 120.500 0.026 0.000 2.532 220 R HA 0.330 4.670 4.340 0.000 0.000 0.297 220 R C -1.235 175.089 176.300 0.040 0.000 0.984 220 R CA -0.386 55.732 56.100 0.031 0.000 0.884 220 R CB 1.617 31.940 30.300 0.037 0.000 1.182 220 R HN 0.339 nan 8.270 nan 0.000 0.442 221 Q N 2.995 122.809 119.800 0.024 0.000 2.359 221 Q HA 0.521 4.861 4.340 0.000 0.000 0.274 221 Q C -0.412 175.595 176.000 0.012 0.000 1.074 221 Q CA -1.362 54.448 55.803 0.012 0.000 0.810 221 Q CB 2.478 31.188 28.738 -0.047 0.000 1.342 221 Q HN 0.195 nan 8.270 nan 0.000 0.427 222 R N 1.769 122.287 120.500 0.031 0.000 2.784 222 R HA 0.189 4.529 4.340 0.000 0.000 0.266 222 R C -2.180 174.124 176.300 0.007 0.000 1.044 222 R CA -1.790 54.343 56.100 0.056 0.000 1.151 222 R CB -0.751 29.618 30.300 0.114 0.000 1.037 222 R HN 0.454 nan 8.270 nan 0.000 0.478 223 P HA 0.093 nan 4.420 nan 0.000 0.276 223 P C 0.396 177.699 177.300 0.005 0.000 1.235 223 P CA 0.321 63.426 63.100 0.008 0.000 0.772 223 P CB 0.873 32.588 31.700 0.026 0.000 0.871 224 G N 2.159 110.944 108.800 -0.026 0.000 2.238 224 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 224 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 224 G C 0.196 175.051 174.900 -0.074 0.000 0.996 224 G CA -0.364 44.729 45.100 -0.012 0.000 0.632 224 G HN 0.540 nan 8.290 nan 0.000 0.503 225 E N 0.311 120.373 120.200 -0.231 0.000 2.435 225 E HA 0.538 4.888 4.350 0.000 0.000 0.256 225 E C 0.390 176.715 176.600 -0.459 0.000 1.245 225 E CA 0.175 56.167 56.400 -0.680 0.000 0.989 225 E CB 0.406 29.755 29.700 -0.585 0.000 0.983 225 E HN 0.420 nan 8.360 nan 0.000 0.480 226 R N 0.272 120.430 120.500 -0.570 0.000 2.566 226 R HA 0.289 4.629 4.340 0.000 0.000 0.271 226 R C -0.943 175.301 176.300 -0.094 0.000 1.071 226 R CA -0.723 55.271 56.100 -0.176 0.000 0.915 226 R CB 1.172 31.470 30.300 -0.004 0.000 1.228 226 R HN 0.374 nan 8.270 nan 0.000 0.449 227 L N 2.851 124.050 121.223 -0.040 0.000 2.565 227 L HA 0.067 4.407 4.340 0.000 0.000 0.275 227 L C -0.353 176.550 176.870 0.055 0.000 1.137 227 L CA 0.507 55.348 54.840 0.001 0.000 0.915 227 L CB 0.167 42.220 42.059 -0.011 0.000 1.232 227 L HN 0.515 nan 8.230 nan 0.000 0.473 228 D N 4.845 125.315 120.400 0.115 0.000 2.464 228 D HA 0.143 4.783 4.640 0.000 0.000 0.243 228 D C 1.012 177.354 176.300 0.069 0.000 1.104 228 D CA -0.380 53.698 54.000 0.129 0.000 0.883 228 D CB 1.135 42.070 40.800 0.225 0.000 1.050 228 D HN 0.418 nan 8.370 nan 0.000 0.524 229 L N 2.128 123.363 121.223 0.020 0.000 2.265 229 L HA -0.131 4.209 4.340 0.000 0.000 0.215 229 L C 2.256 179.108 176.870 -0.030 0.000 1.117 229 L CA 1.069 55.894 54.840 -0.026 0.000 0.782 229 L CB -0.306 41.736 42.059 -0.030 0.000 0.914 229 L HN 0.359 nan 8.230 nan 0.000 0.441 230 A N -0.097 122.720 122.820 -0.005 0.000 1.855 230 A HA -0.224 4.096 4.320 0.000 0.000 0.213 230 A C 2.209 179.787 177.584 -0.010 0.000 1.195 230 A CA 1.411 53.439 52.037 -0.016 0.000 0.610 230 A CB -0.474 18.520 19.000 -0.011 0.000 0.837 230 A HN 0.306 nan 8.150 nan 0.000 0.444 231 M N -0.060 119.558 119.600 0.030 0.000 2.195 231 M HA -0.082 4.398 4.480 0.000 0.000 0.260 231 M C 1.770 178.103 176.300 0.055 0.000 1.066 231 M CA 1.293 56.631 55.300 0.064 0.000 1.089 231 M CB -0.693 31.994 32.600 0.144 0.000 1.377 231 M HN 0.420 nan 8.290 nan 0.000 0.411 232 L N -0.707 120.509 121.223 -0.012 0.000 2.027 232 L HA -0.133 4.207 4.340 0.000 0.000 0.206 232 L C 2.245 179.048 176.870 -0.112 0.000 1.074 232 L CA 1.682 56.441 54.840 -0.134 0.000 0.745 232 L CB -0.806 41.105 42.059 -0.247 0.000 0.898 232 L HN 0.421 nan 8.230 nan 0.000 0.433 233 A N -0.401 122.367 122.820 -0.086 0.000 1.930 233 A HA -0.137 4.183 4.320 0.000 0.000 0.217 233 A C 2.415 179.969 177.584 -0.049 0.000 1.175 233 A CA 1.536 53.532 52.037 -0.068 0.000 0.627 233 A CB -0.628 18.336 19.000 -0.060 0.000 0.815 233 A HN 0.540 nan 8.150 nan 0.000 0.443 234 A N -0.235 122.558 122.820 -0.045 0.000 1.858 234 A HA -0.102 4.218 4.320 0.000 0.000 0.216 234 A C 2.093 179.646 177.584 -0.051 0.000 1.190 234 A CA 1.780 53.786 52.037 -0.053 0.000 0.617 234 A CB -0.596 18.374 19.000 -0.050 0.000 0.827 234 A HN 0.539 nan 8.150 nan 0.000 0.443 235 I N -0.298 120.254 120.570 -0.030 0.000 2.315 235 I HA -0.148 4.022 4.170 0.000 0.000 0.248 235 I C 2.429 178.582 176.117 0.060 0.000 1.117 235 I CA 1.203 62.487 61.300 -0.026 0.000 1.404 235 I CB -0.292 37.714 38.000 0.009 0.000 1.071 235 I HN 0.236 nan 8.210 nan 0.000 0.419 236 R N -0.391 120.132 120.500 0.039 0.000 2.115 236 R HA -0.123 4.217 4.340 0.000 0.000 0.230 236 R C 2.426 178.758 176.300 0.054 0.000 1.111 236 R CA 1.077 57.222 56.100 0.075 0.000 0.976 236 R CB -0.437 29.882 30.300 0.033 0.000 0.870 236 R HN 0.346 nan 8.270 nan 0.000 0.445 237 R N 0.921 121.421 120.500 0.000 0.000 2.070 237 R HA -0.129 4.211 4.340 0.000 0.000 0.233 237 R C 2.116 178.389 176.300 -0.045 0.000 1.137 237 R CA 1.551 57.636 56.100 -0.026 0.000 0.945 237 R CB -0.284 29.985 30.300 -0.051 0.000 0.845 237 R HN 0.028 nan 8.270 nan 0.000 0.430 238 V N 0.332 120.197 119.914 -0.081 0.000 2.252 238 V HA -0.291 3.829 4.120 0.000 0.000 0.249 238 V C 2.032 177.995 176.094 -0.218 0.000 1.056 238 V CA 1.971 64.165 62.300 -0.177 0.000 1.022 238 V CB -0.686 30.979 31.823 -0.264 0.000 0.641 238 V HN 0.378 nan 8.190 nan 0.000 0.445 239 Y N 1.113 121.372 120.300 -0.069 0.000 2.274 239 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 239 Y C 2.452 178.338 175.900 -0.023 0.000 1.145 239 Y CA 1.449 59.526 58.100 -0.038 0.000 1.203 239 Y CB -0.929 37.520 38.460 -0.017 0.000 0.984 239 Y HN 0.279 nan 8.280 nan 0.000 0.533 240 G N -0.269 108.584 108.800 0.088 0.000 2.404 240 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 240 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 240 G C 1.659 176.559 174.900 0.001 0.000 1.174 240 G CA 0.866 45.996 45.100 0.050 0.000 0.780 240 G HN 0.318 nan 8.290 nan 0.000 0.537 241 L N -0.272 120.923 121.223 -0.046 0.000 2.027 241 L HA -0.018 4.322 4.340 0.000 0.000 0.206 241 L C 2.738 179.551 176.870 -0.095 0.000 1.074 241 L CA 0.786 55.577 54.840 -0.082 0.000 0.745 241 L CB -0.551 41.434 42.059 -0.123 0.000 0.898 241 L HN 0.264 nan 8.230 nan 0.000 0.433 242 L N 0.623 121.770 121.223 -0.127 0.000 2.042 242 L HA -0.187 4.153 4.340 0.000 0.000 0.210 242 L C 2.617 179.456 176.870 -0.051 0.000 1.076 242 L CA 2.100 56.861 54.840 -0.130 0.000 0.749 242 L CB -0.699 41.233 42.059 -0.213 0.000 0.893 242 L HN 0.147 nan 8.230 nan 0.000 0.432 243 A N -0.580 122.238 122.820 -0.003 0.000 1.972 243 A HA -0.200 4.120 4.320 0.000 0.000 0.219 243 A C 2.070 179.667 177.584 0.022 0.000 1.169 243 A CA 1.824 53.877 52.037 0.027 0.000 0.635 243 A CB -0.744 18.291 19.000 0.059 0.000 0.810 243 A HN 0.634 nan 8.150 nan 0.000 0.446 244 N N -0.396 118.311 118.700 0.012 0.000 2.171 244 N HA -0.078 4.662 4.740 0.000 0.000 0.184 244 N C 1.727 177.273 175.510 0.060 0.000 1.021 244 N CA 1.808 54.874 53.050 0.027 0.000 0.854 244 N CB -0.759 37.727 38.487 -0.002 0.000 0.994 244 N HN 0.462 nan 8.380 nan 0.000 0.426 245 T N 1.208 115.775 114.554 0.022 0.000 2.720 245 T HA -0.065 4.285 4.350 0.000 0.000 0.268 245 T C 2.168 176.974 174.700 0.176 0.000 1.037 245 T CA 1.011 63.167 62.100 0.093 0.000 1.144 245 T CB -0.361 68.465 68.868 -0.071 0.000 0.864 245 T HN -0.030 nan 8.240 nan 0.000 0.444 246 V N 1.854 121.811 119.914 0.072 0.000 2.287 246 V HA -0.225 3.895 4.120 0.000 0.000 0.248 246 V C 2.574 178.713 176.094 0.076 0.000 1.053 246 V CA 1.706 64.037 62.300 0.051 0.000 1.027 246 V CB -0.662 31.151 31.823 -0.015 0.000 0.646 246 V HN 0.438 nan 8.190 nan 0.000 0.447 247 R N -1.070 119.482 120.500 0.086 0.000 2.120 247 R HA -0.177 4.164 4.340 0.000 0.000 0.234 247 R C 2.325 178.718 176.300 0.156 0.000 1.123 247 R CA 1.840 57.993 56.100 0.089 0.000 0.975 247 R CB -0.604 29.744 30.300 0.080 0.000 0.866 247 R HN 0.634 nan 8.270 nan 0.000 0.446 248 Y N 2.008 122.348 120.300 0.068 0.000 2.089 248 Y HA -0.204 4.347 4.550 0.000 0.000 0.282 248 Y C 2.013 177.977 175.900 0.106 0.000 1.139 248 Y CA 1.466 59.626 58.100 0.101 0.000 1.123 248 Y CB -0.491 38.063 38.460 0.157 0.000 0.980 248 Y HN -0.107 nan 8.280 nan 0.000 0.493 249 L N 0.227 121.534 121.223 0.140 0.000 2.013 249 L HA -0.322 4.018 4.340 0.000 0.000 0.212 249 L C 2.589 179.436 176.870 -0.037 0.000 1.073 249 L CA 1.991 56.832 54.840 0.002 0.000 0.753 249 L CB -0.800 41.336 42.059 0.127 0.000 0.890 249 L HN 0.367 nan 8.230 nan 0.000 0.432 250 Q N -1.157 118.646 119.800 0.005 0.000 2.226 250 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 250 Q C 2.187 178.180 176.000 -0.012 0.000 0.975 250 Q CA 1.363 57.161 55.803 -0.008 0.000 0.866 250 Q CB -0.238 28.497 28.738 -0.005 0.000 0.915 250 Q HN 0.569 nan 8.270 nan 0.000 0.440 251 C N -0.219 119.075 119.300 -0.010 0.000 2.576 251 C HA 0.201 4.661 4.460 0.000 0.000 0.267 251 C C 1.594 176.553 174.990 -0.051 0.000 1.364 251 C CA 0.592 59.604 59.018 -0.009 0.000 1.723 251 C CB -0.885 26.874 27.740 0.033 0.000 1.778 251 C HN 0.817 nan 8.230 nan 0.000 0.572 252 G N -0.001 108.739 108.800 -0.100 0.000 2.176 252 G HA2 -0.098 3.862 3.960 0.000 0.000 0.232 252 G HA3 -0.098 3.862 3.960 0.000 0.000 0.232 252 G C 0.365 175.133 174.900 -0.219 0.000 0.986 252 G CA -0.059 44.968 45.100 -0.122 0.000 0.643 252 G HN 0.787 nan 8.290 nan 0.000 0.522 253 G N 0.044 108.594 108.800 -0.416 0.000 2.380 253 G HA2 0.483 4.443 3.960 0.000 0.000 0.242 253 G HA3 0.483 4.443 3.960 0.000 0.000 0.242 253 G C 0.143 174.663 174.900 -0.633 0.000 1.298 253 G CA 1.041 45.696 45.100 -0.741 0.000 0.878 253 G HN 1.118 nan 8.290 nan 0.000 0.542 254 S N 2.348 117.841 115.700 -0.344 0.000 2.498 254 S HA 0.358 4.828 4.470 0.000 0.000 0.317 254 S C 1.087 175.617 174.600 -0.117 0.000 1.090 254 S CA -0.940 57.123 58.200 -0.227 0.000 1.089 254 S CB 0.391 63.466 63.200 -0.209 0.000 0.997 254 S HN 0.714 nan 8.310 nan 0.000 0.470 255 W N 6.197 127.353 121.300 -0.241 0.000 2.363 255 W HA -0.117 4.543 4.660 0.000 0.000 0.296 255 W C 1.056 177.535 176.519 -0.065 0.000 1.212 255 W CA 0.643 57.831 57.345 -0.262 0.000 1.260 255 W CB -0.671 28.223 29.460 -0.943 0.000 1.131 255 W HN 0.676 nan 8.180 nan 0.000 0.530 256 R N 0.768 120.563 120.500 -1.176 0.000 2.105 256 R HA -0.165 4.175 4.340 0.000 0.000 0.239 256 R C 2.409 178.486 176.300 -0.371 0.000 1.135 256 R CA 1.937 57.405 56.100 -1.054 0.000 0.967 256 R CB -0.529 29.130 30.300 -1.068 0.000 0.861 256 R HN 0.239 nan 8.270 nan 0.000 0.442 257 E N 0.409 120.458 120.200 -0.252 0.000 2.216 257 E HA -0.137 4.213 4.350 0.000 0.000 0.192 257 E C 0.500 177.099 176.600 -0.001 0.000 0.988 257 E CA 0.950 57.285 56.400 -0.109 0.000 0.834 257 E CB 0.282 29.917 29.700 -0.108 0.000 0.772 257 E HN 0.243 nan 8.360 nan 0.000 0.479 258 D N -0.476 119.963 120.400 0.064 0.000 2.389 258 D HA -0.060 4.580 4.640 0.000 0.000 0.206 258 D C 1.345 177.742 176.300 0.161 0.000 1.055 258 D CA -0.137 53.932 54.000 0.116 0.000 0.856 258 D CB -0.473 40.430 40.800 0.171 0.000 0.957 258 D HN 0.322 nan 8.370 nan 0.000 0.509 259 W N 2.170 123.492 121.300 0.036 0.000 2.359 259 W HA -0.132 4.528 4.660 0.000 0.000 0.275 259 W C 1.482 178.036 176.519 0.059 0.000 1.217 259 W CA 1.599 59.007 57.345 0.104 0.000 1.196 259 W CB -0.177 29.409 29.460 0.210 0.000 1.129 259 W HN 0.002 nan 8.180 nan 0.000 0.566 260 G N 0.108 109.007 108.800 0.166 0.000 2.650 260 G HA2 -0.230 3.730 3.960 0.000 0.000 0.214 260 G HA3 -0.230 3.730 3.960 0.000 0.000 0.214 260 G C 1.384 176.278 174.900 -0.010 0.000 1.136 260 G CA 0.317 45.459 45.100 0.071 0.000 0.789 260 G HN 0.399 nan 8.290 nan 0.000 0.536 261 Q N -0.336 119.454 119.800 -0.017 0.000 2.311 261 Q HA 0.180 4.520 4.340 0.000 0.000 0.203 261 Q C 2.219 178.203 176.000 -0.027 0.000 0.954 261 Q CA 0.272 56.081 55.803 0.010 0.000 0.885 261 Q CB -0.097 28.667 28.738 0.044 0.000 0.963 261 Q HN 0.443 nan 8.270 nan 0.000 0.471 262 L N 0.039 121.159 121.223 -0.172 0.000 2.456 262 L HA -0.076 4.264 4.340 0.000 0.000 0.224 262 L C 1.665 178.430 176.870 -0.175 0.000 1.148 262 L CA 0.566 55.271 54.840 -0.225 0.000 0.825 262 L CB -0.058 41.703 42.059 -0.495 0.000 0.937 262 L HN 0.136 nan 8.230 nan 0.000 0.450 263 S N -1.298 114.322 115.700 -0.133 0.000 2.527 263 S HA 0.399 4.869 4.470 0.000 0.000 0.227 263 S C 0.782 175.361 174.600 -0.035 0.000 1.059 263 S CA 0.365 58.518 58.200 -0.080 0.000 0.919 263 S CB 1.109 64.273 63.200 -0.060 0.000 0.805 263 S HN 0.489 nan 8.310 nan 0.000 0.500 281 R N 0.459 121.020 120.500 0.102 0.000 2.765 281 R HA 0.724 5.064 4.340 0.000 0.000 0.277 281 R C -2.951 173.444 176.300 0.158 0.000 1.028 281 R CA -1.113 55.074 56.100 0.144 0.000 0.860 281 R CB 0.106 30.525 30.300 0.198 0.000 1.270 281 R HN 0.265 nan 8.270 nan 0.000 0.484 282 P HA 0.010 nan 4.420 nan 0.000 0.269 282 P C -1.074 176.291 177.300 0.109 0.000 1.215 282 P CA -0.158 63.009 63.100 0.111 0.000 0.780 282 P CB 0.339 32.078 31.700 0.065 0.000 0.898 283 H N 2.798 121.863 119.070 -0.010 0.000 2.610 283 H HA 0.095 4.651 4.556 0.000 0.000 0.336 283 H C 1.210 176.467 175.328 -0.118 0.000 1.087 283 H CA -0.288 55.746 56.048 -0.024 0.000 1.405 283 H CB 0.753 30.504 29.762 -0.018 0.000 1.460 283 H HN 0.468 nan 8.280 nan 0.000 0.538 284 I N 4.046 124.260 120.570 -0.594 0.000 2.761 284 I HA -0.199 3.971 4.170 0.000 0.000 0.266 284 I C 1.779 177.678 176.117 -0.364 0.000 1.239 284 I CA 1.517 62.485 61.300 -0.553 0.000 1.451 284 I CB -0.321 37.471 38.000 -0.347 0.000 1.096 284 I HN 0.795 nan 8.210 nan 0.000 0.465 285 G N -0.261 108.314 108.800 -0.375 0.000 2.534 285 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 285 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 285 G C 0.793 175.708 174.900 0.024 0.000 1.128 285 G CA 0.485 45.596 45.100 0.018 0.000 0.784 285 G HN 0.425 nan 8.290 nan 0.000 0.542 286 D N 0.590 120.992 120.400 0.004 0.000 2.525 286 D HA 0.143 4.783 4.640 0.000 0.000 0.229 286 D C 0.972 177.227 176.300 -0.074 0.000 1.202 286 D CA 0.160 54.149 54.000 -0.018 0.000 0.828 286 D CB 0.521 41.332 40.800 0.018 0.000 1.008 286 D HN 0.378 nan 8.370 nan 0.000 0.493 287 T N -3.392 111.090 114.554 -0.119 0.000 2.927 287 T HA 0.426 4.776 4.350 0.000 0.000 0.286 287 T C 1.286 175.891 174.700 -0.159 0.000 1.040 287 T CA -0.724 61.291 62.100 -0.142 0.000 1.010 287 T CB 1.287 70.046 68.868 -0.182 0.000 1.177 287 T HN -0.143 nan 8.240 nan 0.000 0.546 288 L N -0.328 120.734 121.223 -0.269 0.000 2.362 288 L HA 0.075 4.415 4.340 0.000 0.000 0.219 288 L C 1.961 178.676 176.870 -0.257 0.000 1.134 288 L CA 0.885 55.543 54.840 -0.304 0.000 0.807 288 L CB -0.591 41.268 42.059 -0.334 0.000 0.927 288 L HN 0.609 nan 8.230 nan 0.000 0.447 289 F N -0.899 119.079 119.950 0.046 0.000 2.216 289 F HA -0.219 4.308 4.527 0.000 0.000 0.300 289 F C 2.753 178.600 175.800 0.079 0.000 1.085 289 F CA 1.512 59.606 58.000 0.156 0.000 1.326 289 F CB -1.180 37.922 39.000 0.170 0.000 1.027 289 F HN -0.008 nan 8.300 nan 0.000 0.497 290 T N 0.029 114.615 114.554 0.054 0.000 2.977 290 T HA -0.086 4.264 4.350 0.000 0.000 0.271 290 T C 1.872 176.481 174.700 -0.151 0.000 1.105 290 T CA 0.876 62.929 62.100 -0.078 0.000 1.116 290 T CB -0.340 68.470 68.868 -0.098 0.000 0.878 290 T HN 0.227 nan 8.240 nan 0.000 0.509 291 L N -0.633 120.408 121.223 -0.304 0.000 2.313 291 L HA 0.182 4.522 4.340 0.000 0.000 0.214 291 L C 0.969 177.496 176.870 -0.572 0.000 1.119 291 L CA 0.596 55.146 54.840 -0.483 0.000 0.809 291 L CB -0.274 41.304 42.059 -0.802 0.000 0.933 291 L HN 0.265 nan 8.230 nan 0.000 0.449 292 F N -0.840 119.106 119.950 -0.006 0.000 2.713 292 F HA 0.196 4.723 4.527 0.000 0.000 0.294 292 F C 1.607 177.552 175.800 0.240 0.000 1.152 292 F CA -0.117 57.897 58.000 0.022 0.000 1.385 292 F CB -0.267 38.724 39.000 -0.015 0.000 0.981 292 F HN -0.146 nan 8.300 nan 0.000 0.514 293 R N 1.519 122.123 120.500 0.173 0.000 2.978 293 R HA 0.403 4.743 4.340 0.000 0.000 0.298 293 R C -0.115 176.243 176.300 0.097 0.000 1.296 293 R CA -0.155 56.003 56.100 0.097 0.000 1.181 293 R CB -0.354 29.821 30.300 -0.207 0.000 1.348 293 R HN 0.185 nan 8.270 nan 0.000 0.585 294 A N 1.915 124.803 122.820 0.113 0.000 2.354 294 A HA 0.292 4.612 4.320 0.000 0.000 0.281 294 A C -1.316 176.316 177.584 0.079 0.000 1.174 294 A CA -1.249 50.834 52.037 0.075 0.000 0.828 294 A CB 0.522 19.522 19.000 0.001 0.000 1.099 294 A HN 0.143 nan 8.150 nan 0.000 0.516 295 P HA -0.240 nan 4.420 nan 0.000 0.219 295 P C 0.430 177.786 177.300 0.093 0.000 1.145 295 P CA 1.622 64.770 63.100 0.081 0.000 0.813 295 P CB 0.265 32.004 31.700 0.066 0.000 0.771 296 E N -0.896 119.347 120.200 0.072 0.000 2.478 296 E HA 0.084 4.434 4.350 0.000 0.000 0.194 296 E C 1.800 178.446 176.600 0.077 0.000 1.045 296 E CA 0.308 56.752 56.400 0.074 0.000 0.868 296 E CB -0.329 29.392 29.700 0.037 0.000 0.885 296 E HN 0.318 nan 8.360 nan 0.000 0.505 297 L N 0.260 121.499 121.223 0.027 0.000 2.640 297 L HA 0.273 4.613 4.340 0.000 0.000 0.230 297 L C 0.063 177.112 176.870 0.299 0.000 1.123 297 L CA -0.017 54.800 54.840 -0.039 0.000 0.900 297 L CB 0.155 42.058 42.059 -0.259 0.000 1.146 297 L HN 0.065 nan 8.230 nan 0.000 0.484 298 L N -0.167 121.179 121.223 0.206 0.000 2.331 298 L HA 0.661 5.001 4.340 0.000 0.000 0.275 298 L C 0.402 177.192 176.870 -0.133 0.000 1.022 298 L CA -0.617 54.241 54.840 0.031 0.000 0.812 298 L CB 1.539 43.647 42.059 0.081 0.000 1.257 298 L HN -0.117 nan 8.230 nan 0.000 0.435 299 A N 2.407 124.924 122.820 -0.505 0.000 2.332 299 A HA 0.425 4.745 4.320 0.000 0.000 0.258 299 A C -1.707 175.811 177.584 -0.110 0.000 1.087 299 A CA -1.190 50.557 52.037 -0.483 0.000 0.802 299 A CB -0.038 18.623 19.000 -0.565 0.000 1.042 299 A HN 0.648 nan 8.150 nan 0.000 0.489 300 P HA -0.187 nan 4.420 nan 0.000 0.219 300 P C 0.662 177.964 177.300 0.003 0.000 1.145 300 P CA 1.839 64.953 63.100 0.023 0.000 0.813 300 P CB 0.012 31.736 31.700 0.039 0.000 0.771 301 N N -2.086 116.600 118.700 -0.023 0.000 2.270 301 N HA 0.108 4.848 4.740 0.000 0.000 0.198 301 N C 1.173 176.680 175.510 -0.006 0.000 1.117 301 N CA 0.562 53.604 53.050 -0.013 0.000 0.845 301 N CB -0.564 37.910 38.487 -0.022 0.000 0.980 301 N HN 0.160 nan 8.380 nan 0.000 0.486 302 G N -0.461 108.335 108.800 -0.007 0.000 2.241 302 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 302 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 302 G C -0.443 174.489 174.900 0.053 0.000 0.998 302 G CA 0.132 45.252 45.100 0.034 0.000 0.621 302 G HN 0.454 nan 8.290 nan 0.000 0.519 303 D N 0.463 120.845 120.400 -0.030 0.000 2.382 303 D HA 0.378 5.018 4.640 0.000 0.000 0.240 303 D C 0.937 177.163 176.300 -0.125 0.000 1.146 303 D CA -0.155 53.809 54.000 -0.059 0.000 0.897 303 D CB 0.850 41.565 40.800 -0.143 0.000 1.197 303 D HN 0.263 nan 8.370 nan 0.000 0.432 304 L N 2.192 123.360 121.223 -0.091 0.000 2.349 304 L HA 0.112 4.452 4.340 0.000 0.000 0.275 304 L C -0.141 176.648 176.870 -0.135 0.000 1.115 304 L CA -0.548 54.251 54.840 -0.068 0.000 0.820 304 L CB 0.339 42.285 42.059 -0.188 0.000 1.135 304 L HN 0.327 nan 8.230 nan 0.000 0.445 305 Y N 3.542 123.904 120.300 0.103 0.000 2.497 305 Y HA -0.051 4.499 4.550 0.000 0.000 0.334 305 Y C 1.721 177.414 175.900 -0.345 0.000 1.199 305 Y CA 0.126 58.156 58.100 -0.117 0.000 1.425 305 Y CB 0.274 38.619 38.460 -0.191 0.000 1.291 305 Y HN 0.583 nan 8.280 nan 0.000 0.562 306 N N 1.178 119.653 118.700 -0.375 0.000 2.094 306 N HA -0.190 4.550 4.740 0.000 0.000 0.191 306 N C 1.838 176.640 175.510 -1.180 0.000 1.023 306 N CA 1.932 54.438 53.050 -0.907 0.000 0.857 306 N CB -0.263 37.534 38.487 -1.149 0.000 1.013 306 N HN 0.524 nan 8.380 nan 0.000 0.426 307 V N 0.551 119.981 119.914 -0.807 0.000 2.278 307 V HA -0.255 3.865 4.120 0.000 0.000 0.251 307 V C 1.991 177.928 176.094 -0.262 0.000 1.062 307 V CA 1.786 63.832 62.300 -0.424 0.000 1.038 307 V CB -1.222 30.215 31.823 -0.643 0.000 0.646 307 V HN 0.055 nan 8.190 nan 0.000 0.447 308 F N 1.471 121.340 119.950 -0.135 0.000 2.259 308 F HA 0.202 4.729 4.527 0.000 0.000 0.298 308 F C 2.553 178.219 175.800 -0.224 0.000 1.088 308 F CA 0.566 58.473 58.000 -0.156 0.000 1.358 308 F CB -1.381 37.551 39.000 -0.113 0.000 1.040 308 F HN 0.139 nan 8.300 nan 0.000 0.505 309 A N -0.205 122.551 122.820 -0.106 0.000 1.930 309 A HA -0.133 4.188 4.320 0.000 0.000 0.217 309 A C 2.036 179.703 177.584 0.138 0.000 1.175 309 A CA 1.090 53.124 52.037 -0.005 0.000 0.627 309 A CB -1.050 17.914 19.000 -0.060 0.000 0.815 309 A HN 0.436 nan 8.150 nan 0.000 0.443 310 W N -0.339 121.013 121.300 0.087 0.000 2.379 310 W HA -0.012 4.648 4.660 0.000 0.000 0.307 310 W C 2.749 179.285 176.519 0.029 0.000 1.200 310 W CA 0.758 58.140 57.345 0.063 0.000 1.297 310 W CB -1.280 28.185 29.460 0.009 0.000 1.140 310 W HN 0.430 nan 8.180 nan 0.000 0.507 311 A N 0.285 123.227 122.820 0.202 0.000 2.084 311 A HA -0.158 4.162 4.320 0.000 0.000 0.221 311 A C 2.061 179.612 177.584 -0.054 0.000 1.161 311 A CA 1.386 53.454 52.037 0.052 0.000 0.653 311 A CB -0.914 18.085 19.000 -0.002 0.000 0.802 311 A HN 0.272 nan 8.150 nan 0.000 0.457 312 L N -0.991 120.172 121.223 -0.099 0.000 2.418 312 L HA -0.035 4.305 4.340 0.000 0.000 0.218 312 L C 1.336 178.285 176.870 0.133 0.000 1.125 312 L CA 0.635 55.356 54.840 -0.198 0.000 0.835 312 L CB -0.461 41.105 42.059 -0.821 0.000 0.953 312 L HN 0.310 nan 8.230 nan 0.000 0.454 313 D N -0.085 120.483 120.400 0.281 0.000 2.194 313 D HA -0.082 4.558 4.640 0.000 0.000 0.204 313 D C 2.306 178.724 176.300 0.196 0.000 0.964 313 D CA 0.871 55.071 54.000 0.333 0.000 0.846 313 D CB 0.321 41.319 40.800 0.329 0.000 0.962 313 D HN 0.107 nan 8.370 nan 0.000 0.490 314 V N 1.486 121.481 119.914 0.135 0.000 2.270 314 V HA -0.196 3.924 4.120 0.000 0.000 0.245 314 V C 2.510 178.644 176.094 0.067 0.000 1.043 314 V CA 0.931 63.279 62.300 0.080 0.000 1.014 314 V CB -0.459 31.395 31.823 0.051 0.000 0.645 314 V HN 0.109 nan 8.190 nan 0.000 0.447 315 L N 1.110 122.357 121.223 0.040 0.000 1.990 315 L HA -0.197 4.144 4.340 0.000 0.000 0.213 315 L C 2.468 179.396 176.870 0.097 0.000 1.072 315 L CA 2.615 57.462 54.840 0.012 0.000 0.755 315 L CB -1.085 40.926 42.059 -0.079 0.000 0.889 315 L HN 0.247 nan 8.230 nan 0.000 0.432 316 A N -0.789 122.174 122.820 0.239 0.000 1.883 316 A HA -0.304 4.016 4.320 0.000 0.000 0.217 316 A C 2.439 180.127 177.584 0.173 0.000 1.186 316 A CA 2.191 54.425 52.037 0.328 0.000 0.624 316 A CB -0.686 18.575 19.000 0.435 0.000 0.822 316 A HN 0.516 nan 8.150 nan 0.000 0.444 317 K N -0.640 119.839 120.400 0.133 0.000 2.009 317 K HA -0.175 4.145 4.320 0.000 0.000 0.210 317 K C 2.360 178.987 176.600 0.045 0.000 1.049 317 K CA 1.604 57.938 56.287 0.078 0.000 0.929 317 K CB -0.140 32.402 32.500 0.070 0.000 0.714 317 K HN 0.345 nan 8.250 nan 0.000 0.440 318 R N 0.510 121.033 120.500 0.039 0.000 2.073 318 R HA -0.116 4.224 4.340 0.000 0.000 0.234 318 R C 2.388 178.679 176.300 -0.014 0.000 1.134 318 R CA 1.424 57.532 56.100 0.012 0.000 0.952 318 R CB -0.793 29.515 30.300 0.014 0.000 0.850 318 R HN 0.325 nan 8.270 nan 0.000 0.433 319 L N 0.272 121.491 121.223 -0.007 0.000 2.156 319 L HA 0.009 4.349 4.340 0.000 0.000 0.208 319 L C 2.799 179.645 176.870 -0.041 0.000 1.095 319 L CA 0.820 55.640 54.840 -0.034 0.000 0.770 319 L CB -0.524 41.521 42.059 -0.022 0.000 0.914 319 L HN 0.152 nan 8.230 nan 0.000 0.439 320 R N 0.946 121.442 120.500 -0.007 0.000 2.159 320 R HA -0.155 4.185 4.340 0.000 0.000 0.237 320 R C 2.182 178.428 176.300 -0.090 0.000 1.131 320 R CA 1.731 57.818 56.100 -0.023 0.000 0.982 320 R CB -0.048 30.257 30.300 0.008 0.000 0.868 320 R HN 0.459 nan 8.270 nan 0.000 0.453 321 S N -0.697 114.939 115.700 -0.107 0.000 2.593 321 S HA 0.133 4.603 4.470 0.000 0.000 0.217 321 S C 0.862 175.249 174.600 -0.354 0.000 0.966 321 S CA -0.289 57.805 58.200 -0.177 0.000 0.914 321 S CB 0.047 63.195 63.200 -0.086 0.000 0.776 321 S HN 0.144 nan 8.310 nan 0.000 0.523 322 M N 2.006 121.431 119.600 -0.291 0.000 2.255 322 M HA 0.283 4.763 4.480 0.000 0.000 0.336 322 M C -0.705 175.339 176.300 -0.427 0.000 1.135 322 M CA -0.024 55.088 55.300 -0.313 0.000 1.145 322 M CB 0.364 32.842 32.600 -0.203 0.000 1.473 322 M HN 0.213 nan 8.290 nan 0.000 0.462 323 H N 0.529 119.566 119.070 -0.055 0.000 2.638 323 H HA 0.413 4.969 4.556 0.000 0.000 0.303 323 H C -0.968 174.156 175.328 -0.340 0.000 1.034 323 H CA -0.567 55.374 56.048 -0.178 0.000 1.225 323 H CB 0.675 30.457 29.762 0.033 0.000 1.394 323 H HN 0.300 nan 8.280 nan 0.000 0.477 324 V N 4.996 124.689 119.914 -0.369 0.000 2.432 324 V HA 0.223 4.343 4.120 0.000 0.000 0.275 324 V C -0.447 175.328 176.094 -0.532 0.000 1.043 324 V CA -0.285 61.851 62.300 -0.273 0.000 0.925 324 V CB 0.057 31.811 31.823 -0.114 0.000 0.985 324 V HN 0.558 nan 8.190 nan 0.000 0.466 325 F N 4.864 124.873 119.950 0.098 0.000 2.507 325 F HA 0.606 5.133 4.527 0.000 0.000 0.325 325 F C -0.108 175.740 175.800 0.081 0.000 1.116 325 F CA -0.909 57.141 58.000 0.083 0.000 0.930 325 F CB 1.603 40.651 39.000 0.079 0.000 1.146 325 F HN 0.162 nan 8.300 nan 0.000 0.447 326 I N 4.476 125.171 120.570 0.209 0.000 2.359 326 I HA 0.359 4.529 4.170 0.000 0.000 0.294 326 I C -0.736 175.448 176.117 0.111 0.000 0.987 326 I CA -0.856 60.532 61.300 0.148 0.000 1.225 326 I CB 1.415 39.478 38.000 0.104 0.000 1.366 326 I HN 0.365 nan 8.210 nan 0.000 0.466 327 L N 6.256 127.529 121.223 0.084 0.000 2.349 327 L HA 0.470 4.810 4.340 0.000 0.000 0.278 327 L C -0.605 176.232 176.870 -0.055 0.000 0.996 327 L CA -0.462 54.350 54.840 -0.047 0.000 0.825 327 L CB 1.370 43.326 42.059 -0.172 0.000 1.243 327 L HN 0.500 nan 8.230 nan 0.000 0.412 328 D N 3.175 123.531 120.400 -0.073 0.000 2.338 328 D HA 0.066 4.706 4.640 0.000 0.000 0.255 328 D C 0.173 176.418 176.300 -0.092 0.000 1.237 328 D CA 0.398 54.389 54.000 -0.016 0.000 0.883 328 D CB 0.445 41.240 40.800 -0.007 0.000 1.087 328 D HN 0.518 nan 8.370 nan 0.000 0.485 329 Y N 1.482 121.778 120.300 -0.008 0.000 2.546 329 Y HA 0.031 4.581 4.550 0.000 0.000 0.287 329 Y C 1.084 176.975 175.900 -0.014 0.000 1.158 329 Y CA 0.079 58.168 58.100 -0.019 0.000 1.307 329 Y CB 0.210 38.641 38.460 -0.049 0.000 1.036 329 Y HN 0.391 nan 8.280 nan 0.000 0.532 330 D N 1.856 122.325 120.400 0.114 0.000 2.662 330 D HA 0.032 4.672 4.640 0.000 0.000 0.228 330 D C -0.136 176.188 176.300 0.040 0.000 1.093 330 D CA 0.212 54.256 54.000 0.074 0.000 1.075 330 D CB -0.624 40.211 40.800 0.059 0.000 1.122 330 D HN 0.524 nan 8.370 nan 0.000 0.475 331 Q N -1.335 118.488 119.800 0.038 0.000 2.832 331 Q HA 0.312 4.652 4.340 0.000 0.000 0.322 331 Q C -1.010 175.001 176.000 0.018 0.000 0.842 331 Q CA -1.091 54.720 55.803 0.013 0.000 0.780 331 Q CB 0.015 28.745 28.738 -0.013 0.000 1.411 331 Q HN 0.107 nan 8.270 nan 0.000 0.490 332 S N -0.784 114.919 115.700 0.005 0.000 2.601 332 S HA 0.317 4.787 4.470 0.000 0.000 0.271 332 S C -2.058 172.543 174.600 0.001 0.000 1.305 332 S CA -0.754 57.450 58.200 0.007 0.000 1.022 332 S CB 1.072 64.272 63.200 0.000 0.000 0.940 332 S HN 0.492 nan 8.310 nan 0.000 0.525 333 P HA -0.156 nan 4.420 nan 0.000 0.216 333 P C 1.633 178.922 177.300 -0.018 0.000 1.154 333 P CA 2.075 65.178 63.100 0.005 0.000 0.865 333 P CB -0.204 31.501 31.700 0.009 0.000 0.789 334 A N -0.368 122.442 122.820 -0.018 0.000 1.883 334 A HA -0.141 4.179 4.320 0.000 0.000 0.217 334 A C 2.493 180.057 177.584 -0.033 0.000 1.186 334 A CA 2.268 54.290 52.037 -0.025 0.000 0.624 334 A CB -1.875 17.114 19.000 -0.019 0.000 0.822 334 A HN 0.296 nan 8.150 nan 0.000 0.444 335 G N -1.030 107.751 108.800 -0.033 0.000 2.414 335 G HA2 -0.228 3.733 3.960 0.000 0.000 0.215 335 G HA3 -0.228 3.733 3.960 0.000 0.000 0.215 335 G C 1.619 176.476 174.900 -0.072 0.000 1.188 335 G CA 1.243 46.318 45.100 -0.043 0.000 0.783 335 G HN 0.523 nan 8.290 nan 0.000 0.537 336 C N -0.026 119.220 119.300 -0.090 0.000 2.393 336 C HA -0.025 4.435 4.460 0.000 0.000 0.276 336 C C 2.832 177.738 174.990 -0.140 0.000 1.215 336 C CA 0.969 59.883 59.018 -0.174 0.000 1.743 336 C CB -0.851 26.781 27.740 -0.180 0.000 2.044 336 C HN 0.466 nan 8.230 nan 0.000 0.464 337 R N 1.015 121.464 120.500 -0.084 0.000 2.094 337 R HA -0.165 4.175 4.340 0.000 0.000 0.239 337 R C 1.752 178.013 176.300 -0.065 0.000 1.137 337 R CA 2.099 58.160 56.100 -0.065 0.000 0.943 337 R CB -0.841 29.428 30.300 -0.050 0.000 0.850 337 R HN 0.566 nan 8.270 nan 0.000 0.433 338 D N -0.197 120.168 120.400 -0.059 0.000 2.221 338 D HA -0.141 4.500 4.640 0.000 0.000 0.204 338 D C 1.593 177.859 176.300 -0.056 0.000 0.982 338 D CA 1.326 55.296 54.000 -0.051 0.000 0.857 338 D CB 0.036 40.812 40.800 -0.041 0.000 0.934 338 D HN 0.386 nan 8.370 nan 0.000 0.475 339 A N 0.969 123.744 122.820 -0.074 0.000 1.874 339 A HA -0.079 4.241 4.320 0.000 0.000 0.214 339 A C 2.104 179.642 177.584 -0.077 0.000 1.189 339 A CA 0.504 52.495 52.037 -0.077 0.000 0.615 339 A CB -0.639 18.298 19.000 -0.105 0.000 0.830 339 A HN 0.206 nan 8.150 nan 0.000 0.443 340 L N -0.002 121.165 121.223 -0.094 0.000 2.013 340 L HA -0.156 4.184 4.340 0.000 0.000 0.212 340 L C 2.154 178.986 176.870 -0.065 0.000 1.073 340 L CA 1.939 56.736 54.840 -0.073 0.000 0.753 340 L CB -0.855 41.169 42.059 -0.060 0.000 0.890 340 L HN 0.399 nan 8.230 nan 0.000 0.432 341 L N -1.215 119.971 121.223 -0.060 0.000 2.201 341 L HA -0.206 4.135 4.340 0.000 0.000 0.212 341 L C 2.532 179.364 176.870 -0.063 0.000 1.105 341 L CA 0.916 55.720 54.840 -0.059 0.000 0.775 341 L CB -0.167 41.862 42.059 -0.050 0.000 0.913 341 L HN 0.414 nan 8.230 nan 0.000 0.440 342 Q N -0.216 119.549 119.800 -0.057 0.000 2.083 342 Q HA -0.141 4.199 4.340 0.000 0.000 0.198 342 Q C 2.130 178.096 176.000 -0.056 0.000 0.969 342 Q CA 1.528 57.302 55.803 -0.048 0.000 0.838 342 Q CB -0.188 28.529 28.738 -0.036 0.000 0.900 342 Q HN 0.455 nan 8.270 nan 0.000 0.436 343 L N -0.446 120.736 121.223 -0.070 0.000 2.131 343 L HA -0.179 4.161 4.340 0.000 0.000 0.210 343 L C 2.092 178.827 176.870 -0.225 0.000 1.092 343 L CA 1.410 56.190 54.840 -0.100 0.000 0.759 343 L CB -0.730 41.275 42.059 -0.089 0.000 0.903 343 L HN 0.219 nan 8.230 nan 0.000 0.435 344 T N -0.668 113.764 114.554 -0.202 0.000 2.751 344 T HA -0.225 4.125 4.350 0.000 0.000 0.268 344 T C 1.964 176.565 174.700 -0.165 0.000 1.045 344 T CA 1.761 63.737 62.100 -0.207 0.000 1.142 344 T CB -0.236 68.555 68.868 -0.128 0.000 0.851 344 T HN 0.342 nan 8.240 nan 0.000 0.474 345 S N 0.321 115.956 115.700 -0.109 0.000 2.500 345 S HA 0.040 4.510 4.470 0.000 0.000 0.239 345 S C 1.881 176.449 174.600 -0.054 0.000 0.989 345 S CA 0.913 59.074 58.200 -0.066 0.000 0.951 345 S CB -0.143 63.035 63.200 -0.037 0.000 0.759 345 S HN 0.681 nan 8.310 nan 0.000 0.523 346 G N -0.050 108.704 108.800 -0.077 0.000 3.695 346 G HA2 0.413 4.373 3.960 0.000 0.000 0.277 346 G HA3 0.413 4.373 3.960 0.000 0.000 0.277 346 G C 0.086 174.985 174.900 -0.000 0.000 1.001 346 G CA -0.439 44.664 45.100 0.006 0.000 0.837 346 G HN 0.281 nan 8.290 nan 0.000 0.492 347 M N 0.808 120.274 119.600 -0.224 0.000 2.227 347 M HA 0.339 4.819 4.480 0.000 0.000 0.316 347 M C -0.178 176.071 176.300 -0.085 0.000 1.144 347 M CA -0.334 54.824 55.300 -0.238 0.000 1.121 347 M CB 1.962 34.308 32.600 -0.424 0.000 1.440 347 M HN -0.237 nan 8.290 nan 0.000 0.473 348 V N 2.248 122.115 119.914 -0.078 0.000 2.383 348 V HA 0.205 4.325 4.120 0.000 0.000 0.275 348 V C -0.045 176.021 176.094 -0.046 0.000 1.036 348 V CA -0.575 61.655 62.300 -0.117 0.000 0.889 348 V CB 0.925 32.569 31.823 -0.298 0.000 0.985 348 V HN 0.794 nan 8.190 nan 0.000 0.459 349 Q N 2.267 122.036 119.800 -0.052 0.000 2.199 349 Q HA 0.755 5.095 4.340 0.000 0.000 0.232 349 Q C 0.038 176.004 176.000 -0.056 0.000 0.969 349 Q CA -0.542 55.231 55.803 -0.049 0.000 0.925 349 Q CB 1.987 30.675 28.738 -0.083 0.000 1.198 349 Q HN 0.943 nan 8.270 nan 0.000 0.494 350 T N -2.799 111.715 114.554 -0.067 0.000 2.853 350 T HA 0.415 4.765 4.350 0.000 0.000 0.311 350 T C -0.956 173.679 174.700 -0.108 0.000 1.307 350 T CA -0.884 61.183 62.100 -0.056 0.000 1.019 350 T CB 0.838 69.736 68.868 0.051 0.000 1.264 350 T HN 0.541 nan 8.240 nan 0.000 0.497 351 H N -0.483 118.617 119.070 0.050 0.000 2.544 351 H HA 0.606 5.162 4.556 0.000 0.000 0.365 351 H C 0.917 176.280 175.328 0.059 0.000 1.268 351 H CA 0.050 56.126 56.048 0.046 0.000 1.400 351 H CB 0.959 30.745 29.762 0.040 0.000 1.538 351 H HN 0.731 nan 8.280 nan 0.000 0.597 352 V N -1.209 118.826 119.914 0.201 0.000 3.234 352 V HA 0.257 4.377 4.120 0.000 0.000 0.317 352 V C 0.873 177.055 176.094 0.147 0.000 1.081 352 V CA -0.559 61.834 62.300 0.155 0.000 1.037 352 V CB 1.518 33.413 31.823 0.121 0.000 1.148 352 V HN 0.834 nan 8.190 nan 0.000 0.453 353 T N 0.812 115.453 114.554 0.146 0.000 3.031 353 T HA 0.180 4.530 4.350 0.000 0.000 0.254 353 T C 0.692 175.443 174.700 0.083 0.000 1.060 353 T CA 1.285 63.445 62.100 0.100 0.000 1.135 353 T CB -0.174 68.738 68.868 0.073 0.000 0.896 353 T HN 1.105 nan 8.240 nan 0.000 0.472 354 T N -1.347 113.275 114.554 0.114 0.000 2.864 354 T HA 0.477 4.827 4.350 0.000 0.000 0.289 354 T C -2.411 172.337 174.700 0.080 0.000 1.082 354 T CA -1.687 60.466 62.100 0.089 0.000 1.009 354 T CB 1.618 70.546 68.868 0.099 0.000 1.234 354 T HN -0.304 nan 8.240 nan 0.000 0.526 355 P HA 0.100 nan 4.420 nan 0.000 0.215 355 P C 1.612 178.939 177.300 0.046 0.000 1.157 355 P CA 1.036 64.163 63.100 0.045 0.000 0.863 355 P CB -0.374 31.346 31.700 0.034 0.000 0.787 356 G N -1.037 107.794 108.800 0.052 0.000 3.061 356 G HA2 -0.084 3.876 3.960 0.000 0.000 0.208 356 G HA3 -0.084 3.876 3.960 0.000 0.000 0.208 356 G C 1.332 176.261 174.900 0.047 0.000 1.175 356 G CA 0.142 45.270 45.100 0.045 0.000 0.812 356 G HN 0.143 nan 8.290 nan 0.000 0.523 357 S N 0.681 116.423 115.700 0.071 0.000 2.343 357 S HA -0.093 4.377 4.470 0.000 0.000 0.219 357 S C 2.356 176.896 174.600 -0.101 0.000 1.033 357 S CA 0.539 58.753 58.200 0.024 0.000 1.014 357 S CB -0.130 63.152 63.200 0.136 0.000 0.915 357 S HN 0.255 nan 8.310 nan 0.000 0.435 358 I N 2.212 122.759 120.570 -0.037 0.000 2.113 358 I HA -0.178 3.992 4.170 0.000 0.000 0.242 358 I C -0.776 175.303 176.117 -0.064 0.000 1.057 358 I CA 1.772 63.044 61.300 -0.047 0.000 1.314 358 I CB -2.776 35.214 38.000 -0.017 0.000 1.022 358 I HN 0.217 nan 8.210 nan 0.000 0.408 359 P HA -0.081 nan 4.420 nan 0.000 0.216 359 P C 1.817 179.084 177.300 -0.056 0.000 1.153 359 P CA 1.671 64.747 63.100 -0.039 0.000 0.848 359 P CB -0.116 31.574 31.700 -0.018 0.000 0.787 360 T N -0.408 114.099 114.554 -0.078 0.000 2.708 360 T HA -0.121 4.229 4.350 0.000 0.000 0.266 360 T C 1.802 176.418 174.700 -0.141 0.000 1.037 360 T CA 1.125 63.167 62.100 -0.097 0.000 1.146 360 T CB -0.952 67.843 68.868 -0.121 0.000 0.865 360 T HN 0.046 nan 8.240 nan 0.000 0.435 361 I N 0.520 120.961 120.570 -0.215 0.000 2.179 361 I HA -0.215 3.955 4.170 0.000 0.000 0.242 361 I C 2.872 178.926 176.117 -0.105 0.000 1.088 361 I CA 0.835 62.034 61.300 -0.169 0.000 1.357 361 I CB -0.385 37.513 38.000 -0.169 0.000 1.051 361 I HN 0.363 nan 8.210 nan 0.000 0.409 362 C N 1.035 120.279 119.300 -0.093 0.000 2.413 362 C HA -0.217 4.243 4.460 0.000 0.000 0.276 362 C C 2.489 177.442 174.990 -0.062 0.000 1.248 362 C CA 1.551 60.522 59.018 -0.078 0.000 1.742 362 C CB -1.068 26.635 27.740 -0.061 0.000 2.017 362 C HN 0.502 nan 8.230 nan 0.000 0.481 363 D N 0.084 120.455 120.400 -0.048 0.000 2.117 363 D HA -0.101 4.539 4.640 0.000 0.000 0.198 363 D C 1.909 178.200 176.300 -0.015 0.000 0.982 363 D CA 1.009 54.993 54.000 -0.027 0.000 0.828 363 D CB -0.611 40.179 40.800 -0.017 0.000 0.967 363 D HN 0.487 nan 8.370 nan 0.000 0.464 364 L N 0.852 122.066 121.223 -0.016 0.000 2.017 364 L HA -0.108 4.232 4.340 0.000 0.000 0.208 364 L C 2.101 178.989 176.870 0.029 0.000 1.073 364 L CA 1.996 56.848 54.840 0.020 0.000 0.745 364 L CB -0.602 41.473 42.059 0.026 0.000 0.894 364 L HN -0.019 nan 8.230 nan 0.000 0.432 365 A N -0.587 122.204 122.820 -0.048 0.000 1.972 365 A HA -0.183 4.137 4.320 0.000 0.000 0.219 365 A C 2.408 179.956 177.584 -0.059 0.000 1.169 365 A CA 1.719 53.681 52.037 -0.126 0.000 0.635 365 A CB -0.529 18.315 19.000 -0.261 0.000 0.810 365 A HN 0.538 nan 8.150 nan 0.000 0.446 366 R N -1.207 119.272 120.500 -0.035 0.000 2.127 366 R HA -0.019 4.321 4.340 0.000 0.000 0.217 366 R C 1.997 178.304 176.300 0.012 0.000 1.074 366 R CA 1.530 57.622 56.100 -0.015 0.000 0.991 366 R CB -0.381 29.905 30.300 -0.023 0.000 0.895 366 R HN 0.513 nan 8.270 nan 0.000 0.450 367 T N 0.901 115.467 114.554 0.020 0.000 2.942 367 T HA -0.091 4.259 4.350 0.000 0.000 0.265 367 T C 1.301 176.012 174.700 0.019 0.000 1.062 367 T CA 0.776 62.883 62.100 0.011 0.000 1.139 367 T CB -0.227 68.645 68.868 0.007 0.000 0.883 367 T HN 0.123 nan 8.240 nan 0.000 0.468 368 F N 2.789 122.685 119.950 -0.091 0.000 2.051 368 F HA -0.005 4.522 4.527 0.000 0.000 0.296 368 F C 2.481 178.203 175.800 -0.130 0.000 1.122 368 F CA 1.047 58.976 58.000 -0.118 0.000 1.201 368 F CB -0.997 37.919 39.000 -0.141 0.000 0.978 368 F HN 0.149 nan 8.300 nan 0.000 0.472 369 A N 1.069 124.050 122.820 0.267 0.000 1.852 369 A HA -0.341 3.979 4.320 0.000 0.000 0.217 369 A C 2.422 180.015 177.584 0.015 0.000 1.215 369 A CA 2.553 54.672 52.037 0.136 0.000 0.641 369 A CB -1.361 17.678 19.000 0.064 0.000 0.838 369 A HN 0.536 nan 8.150 nan 0.000 0.450 370 R N -0.251 120.248 120.500 -0.002 0.000 2.140 370 R HA -0.258 4.082 4.340 0.000 0.000 0.250 370 R C 2.176 178.439 176.300 -0.061 0.000 1.150 370 R CA 2.328 58.411 56.100 -0.027 0.000 0.966 370 R CB -0.310 29.977 30.300 -0.022 0.000 0.869 370 R HN 0.772 nan 8.270 nan 0.000 0.445 371 E N -0.802 119.334 120.200 -0.107 0.000 2.190 371 E HA -0.067 4.283 4.350 0.000 0.000 0.191 371 E C 1.669 178.155 176.600 -0.190 0.000 0.978 371 E CA 0.708 57.024 56.400 -0.140 0.000 0.839 371 E CB 0.198 29.804 29.700 -0.156 0.000 0.787 371 E HN 0.415 nan 8.360 nan 0.000 0.473 372 M N -0.196 119.228 119.600 -0.294 0.000 2.379 372 M HA 0.230 4.711 4.480 0.000 0.000 0.265 372 M C 0.839 177.002 176.300 -0.228 0.000 1.095 372 M CA 0.072 55.176 55.300 -0.326 0.000 1.075 372 M CB 1.526 33.773 32.600 -0.589 0.000 1.443 372 M HN -0.017 nan 8.290 nan 0.000 0.519 373 G N 1.319 110.039 108.800 -0.134 0.000 2.364 373 G HA2 0.258 4.218 3.960 0.000 0.000 0.267 373 G HA3 0.258 4.218 3.960 0.000 0.000 0.267 373 G C -0.415 174.456 174.900 -0.049 0.000 1.233 373 G CA -0.288 44.777 45.100 -0.059 0.000 0.885 373 G HN 0.272 nan 8.290 nan 0.000 0.490 374 E N 0.000 120.177 120.200 -0.038 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 374 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440