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 1i72_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAGYC MGRMNSDCWY LYTLDFPEXX DATA SEQUENCE XXSQPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSKCRXXXXX PQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.515 174.600 -0.142 0.000 1.055 69 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 69 S CB 0.000 63.258 63.200 0.096 0.000 0.593 70 M N 1.860 121.276 119.600 -0.308 0.000 2.324 70 M HA 0.678 5.179 4.480 0.036 0.000 0.288 70 M C -2.356 173.624 176.300 -0.534 0.000 1.097 70 M CA -0.397 54.699 55.300 -0.341 0.000 0.928 70 M CB 1.163 33.625 32.600 -0.230 0.000 1.648 70 M HN 0.643 nan 8.290 nan 0.000 0.460 71 F N 3.930 123.663 119.950 -0.362 0.000 2.493 71 F HA 0.657 5.205 4.527 0.035 0.000 0.329 71 F C -0.715 174.947 175.800 -0.231 0.000 1.126 71 F CA -0.691 57.131 58.000 -0.296 0.000 0.937 71 F CB 2.134 40.870 39.000 -0.439 0.000 1.146 71 F HN 0.195 nan 8.300 nan 0.000 0.442 72 V N 3.113 123.068 119.914 0.069 0.000 2.407 72 V HA 0.563 4.705 4.120 0.036 0.000 0.291 72 V C -0.323 175.853 176.094 0.135 0.000 1.018 72 V CA -0.615 61.770 62.300 0.142 0.000 0.842 72 V CB 1.301 33.225 31.823 0.168 0.000 0.996 72 V HN 0.838 nan 8.190 nan 0.000 0.426 73 S N 3.793 119.577 115.700 0.140 0.000 2.801 73 S HA 0.520 5.011 4.470 0.036 0.000 0.312 73 S C 1.061 175.748 174.600 0.146 0.000 1.112 73 S CA -0.472 57.804 58.200 0.127 0.000 0.943 73 S CB 1.759 65.023 63.200 0.108 0.000 1.269 73 S HN 0.562 nan 8.310 nan 0.000 0.558 74 K N 0.851 121.336 120.400 0.141 0.000 2.020 74 K HA -0.138 4.204 4.320 0.036 0.000 0.212 74 K C 2.008 178.741 176.600 0.223 0.000 1.050 74 K CA 1.974 58.369 56.287 0.180 0.000 0.929 74 K CB -0.200 32.396 32.500 0.159 0.000 0.714 74 K HN 0.744 nan 8.250 nan 0.000 0.443 75 R N -1.101 119.462 120.500 0.105 0.000 2.531 75 R HA 0.204 4.566 4.340 0.036 0.000 0.316 75 R C 0.268 176.521 176.300 -0.077 0.000 0.955 75 R CA -0.426 55.618 56.100 -0.094 0.000 1.120 75 R CB 0.333 30.550 30.300 -0.139 0.000 1.361 75 R HN -0.113 nan 8.270 nan 0.000 0.534 76 R N 0.971 121.500 120.500 0.048 0.000 2.514 76 R HA 0.334 4.696 4.340 0.036 0.000 0.301 76 R C -1.773 174.626 176.300 0.164 0.000 0.962 76 R CA -0.587 55.562 56.100 0.082 0.000 0.882 76 R CB 1.214 31.552 30.300 0.064 0.000 1.143 76 R HN 0.052 nan 8.270 nan 0.000 0.452 77 F N 5.698 125.654 119.950 0.010 0.000 2.493 77 F HA 0.541 5.090 4.527 0.036 0.000 0.329 77 F C -1.191 174.620 175.800 0.019 0.000 1.126 77 F CA -0.807 57.210 58.000 0.028 0.000 0.937 77 F CB 1.115 40.143 39.000 0.046 0.000 1.146 77 F HN 0.352 nan 8.300 nan 0.000 0.442 78 I N 7.421 127.604 120.570 -0.644 0.000 2.447 78 I HA 0.368 4.559 4.170 0.036 0.000 0.287 78 I C -1.676 174.033 176.117 -0.680 0.000 1.023 78 I CA -1.004 60.009 61.300 -0.479 0.000 1.083 78 I CB 1.961 39.791 38.000 -0.285 0.000 1.245 78 I HN 0.427 nan 8.210 nan 0.000 0.434 79 L N 7.736 128.687 121.223 -0.454 0.000 2.376 79 L HA 0.520 4.881 4.340 0.036 0.000 0.275 79 L C -0.960 175.864 176.870 -0.077 0.000 0.987 79 L CA -0.355 54.321 54.840 -0.274 0.000 0.828 79 L CB 1.389 43.398 42.059 -0.083 0.000 1.249 79 L HN 0.502 nan 8.230 nan 0.000 0.409 80 K N 3.410 123.774 120.400 -0.060 0.000 2.502 80 K HA 0.707 5.048 4.320 0.036 0.000 0.254 80 K C -1.093 175.458 176.600 -0.081 0.000 0.947 80 K CA -0.291 55.978 56.287 -0.031 0.000 0.834 80 K CB 1.204 33.713 32.500 0.015 0.000 1.112 80 K HN 0.805 nan 8.250 nan 0.000 0.427 81 T N -0.234 114.282 114.554 -0.062 0.000 2.916 81 T HA 0.689 5.061 4.350 0.036 0.000 0.292 81 T C 0.329 174.972 174.700 -0.094 0.000 1.055 81 T CA -0.798 61.245 62.100 -0.095 0.000 1.009 81 T CB 1.039 69.870 68.868 -0.063 0.000 1.118 81 T HN 0.776 nan 8.240 nan 0.000 0.497 82 C N -0.296 118.930 119.300 -0.123 0.000 3.455 82 C HA 1.050 5.532 4.460 0.036 0.000 0.357 82 C C 1.610 176.515 174.990 -0.142 0.000 3.109 82 C CA 0.152 59.100 59.018 -0.116 0.000 1.483 82 C CB 0.451 28.116 27.740 -0.125 0.000 3.542 82 C HN 1.963 nan 8.230 nan 0.000 0.511 83 G N 0.973 109.676 108.800 -0.161 0.000 2.574 83 G HA2 -0.171 3.810 3.960 0.036 0.000 0.286 83 G HA3 -0.171 3.810 3.960 0.036 0.000 0.286 83 G C 0.517 175.292 174.900 -0.207 0.000 1.212 83 G CA 1.790 46.785 45.100 -0.175 0.000 0.979 83 G HN 2.262 nan 8.290 nan 0.000 0.557 84 T N -1.134 113.321 114.554 -0.166 0.000 3.176 84 T HA 0.475 4.846 4.350 0.036 0.000 0.263 84 T C 1.067 175.695 174.700 -0.120 0.000 1.021 84 T CA 1.134 63.137 62.100 -0.162 0.000 0.905 84 T CB -0.514 68.282 68.868 -0.121 0.000 1.057 84 T HN 1.703 nan 8.240 nan 0.000 0.558 85 T N 1.481 115.964 114.554 -0.118 0.000 2.934 85 T HA 0.289 4.661 4.350 0.036 0.000 0.306 85 T C 0.316 174.976 174.700 -0.067 0.000 1.042 85 T CA -0.470 61.582 62.100 -0.081 0.000 1.145 85 T CB 0.196 69.017 68.868 -0.078 0.000 0.982 85 T HN 0.363 nan 8.240 nan 0.000 0.544 86 L N 4.130 125.353 121.223 -0.000 0.000 2.512 86 L HA 0.293 4.655 4.340 0.036 0.000 0.247 86 L C 1.754 178.682 176.870 0.097 0.000 1.204 86 L CA -0.451 54.443 54.840 0.090 0.000 1.153 86 L CB -0.114 41.962 42.059 0.028 0.000 1.415 86 L HN 0.745 nan 8.230 nan 0.000 0.406 87 L N 1.160 122.441 121.223 0.096 0.000 2.013 87 L HA -0.242 4.119 4.340 0.036 0.000 0.212 87 L C 2.206 179.141 176.870 0.108 0.000 1.073 87 L CA 1.785 56.685 54.840 0.101 0.000 0.753 87 L CB 0.006 42.111 42.059 0.077 0.000 0.890 87 L HN 0.557 nan 8.230 nan 0.000 0.432 88 L N -0.462 120.814 121.223 0.088 0.000 2.349 88 L HA -0.224 4.138 4.340 0.036 0.000 0.220 88 L C 2.136 178.940 176.870 -0.110 0.000 1.130 88 L CA 1.001 55.729 54.840 -0.187 0.000 0.791 88 L CB -0.432 41.205 42.059 -0.703 0.000 0.918 88 L HN 0.278 nan 8.230 nan 0.000 0.444 89 K N -0.204 120.140 120.400 -0.094 0.000 2.525 89 K HA 0.053 4.395 4.320 0.036 0.000 0.192 89 K C 1.671 178.319 176.600 0.080 0.000 1.029 89 K CA 0.560 56.866 56.287 0.033 0.000 1.029 89 K CB 0.155 32.656 32.500 0.000 0.000 0.814 89 K HN 0.240 nan 8.250 nan 0.000 0.503 90 A N 0.401 123.272 122.820 0.086 0.000 2.303 90 A HA 0.047 4.389 4.320 0.036 0.000 0.217 90 A C 1.701 179.346 177.584 0.101 0.000 1.205 90 A CA 0.006 52.099 52.037 0.094 0.000 0.875 90 A CB 0.017 19.088 19.000 0.119 0.000 0.910 90 A HN 0.177 nan 8.150 nan 0.000 0.501 91 L N 0.068 121.372 121.223 0.136 0.000 1.988 91 L HA -0.082 4.279 4.340 0.036 0.000 0.207 91 L C 2.312 179.228 176.870 0.076 0.000 1.071 91 L CA 2.099 57.032 54.840 0.155 0.000 0.744 91 L CB -0.727 41.466 42.059 0.223 0.000 0.893 91 L HN 0.140 nan 8.230 nan 0.000 0.433 92 V N 0.478 120.412 119.914 0.034 0.000 2.287 92 V HA -0.212 3.929 4.120 0.036 0.000 0.248 92 V C -0.020 176.072 176.094 -0.003 0.000 1.053 92 V CA 2.360 64.645 62.300 -0.025 0.000 1.027 92 V CB -1.853 29.934 31.823 -0.059 0.000 0.646 92 V HN 0.372 nan 8.190 nan 0.000 0.447 93 P HA -0.136 nan 4.420 nan 0.000 0.218 93 P C 1.852 179.148 177.300 -0.007 0.000 1.149 93 P CA 1.043 64.148 63.100 0.010 0.000 0.817 93 P CB -0.051 31.660 31.700 0.020 0.000 0.785 94 L N -0.647 120.559 121.223 -0.029 0.000 2.017 94 L HA -0.135 4.227 4.340 0.036 0.000 0.208 94 L C 2.060 178.896 176.870 -0.057 0.000 1.073 94 L CA 1.857 56.629 54.840 -0.115 0.000 0.745 94 L CB -1.407 40.534 42.059 -0.197 0.000 0.894 94 L HN -0.133 nan 8.230 nan 0.000 0.432 95 L N -0.403 120.824 121.223 0.006 0.000 2.131 95 L HA -0.222 4.139 4.340 0.036 0.000 0.210 95 L C 2.644 179.544 176.870 0.050 0.000 1.092 95 L CA 1.626 56.495 54.840 0.049 0.000 0.759 95 L CB -0.753 41.344 42.059 0.062 0.000 0.903 95 L HN 0.379 nan 8.230 nan 0.000 0.435 96 K N 0.771 121.189 120.400 0.031 0.000 2.103 96 K HA -0.110 4.231 4.320 0.036 0.000 0.204 96 K C 2.159 178.802 176.600 0.072 0.000 1.052 96 K CA 0.909 57.218 56.287 0.037 0.000 0.945 96 K CB 0.056 32.569 32.500 0.022 0.000 0.722 96 K HN 0.236 nan 8.250 nan 0.000 0.443 97 L N 0.405 121.679 121.223 0.084 0.000 2.056 97 L HA -0.117 4.244 4.340 0.036 0.000 0.207 97 L C 2.591 179.573 176.870 0.186 0.000 1.078 97 L CA 1.129 56.068 54.840 0.166 0.000 0.749 97 L CB -0.508 41.592 42.059 0.068 0.000 0.901 97 L HN 0.258 nan 8.230 nan 0.000 0.433 98 A N 0.051 122.949 122.820 0.130 0.000 1.933 98 A HA -0.236 4.105 4.320 0.036 0.000 0.218 98 A C 2.423 180.124 177.584 0.195 0.000 1.175 98 A CA 1.744 53.913 52.037 0.219 0.000 0.628 98 A CB -0.493 18.652 19.000 0.242 0.000 0.814 98 A HN 0.342 nan 8.150 nan 0.000 0.444 99 R N -0.411 120.168 120.500 0.132 0.000 2.057 99 R HA -0.123 4.239 4.340 0.036 0.000 0.229 99 R C 1.531 177.840 176.300 0.014 0.000 1.136 99 R CA 1.714 57.858 56.100 0.074 0.000 0.952 99 R CB -0.310 30.024 30.300 0.057 0.000 0.848 99 R HN 0.405 nan 8.270 nan 0.000 0.430 100 D N -0.576 119.830 120.400 0.009 0.000 2.097 100 D HA -0.172 4.489 4.640 0.036 0.000 0.195 100 D C 1.685 177.880 176.300 -0.174 0.000 0.989 100 D CA 1.517 55.459 54.000 -0.098 0.000 0.827 100 D CB -0.255 40.460 40.800 -0.142 0.000 0.966 100 D HN 0.343 nan 8.370 nan 0.000 0.456 101 Y N 0.254 120.534 120.300 -0.033 0.000 2.347 101 Y HA 0.084 4.655 4.550 0.036 0.000 0.294 101 Y C 2.470 178.317 175.900 -0.089 0.000 1.117 101 Y CA 0.742 58.816 58.100 -0.043 0.000 1.184 101 Y CB 0.294 38.743 38.460 -0.018 0.000 1.047 101 Y HN -0.139 nan 8.280 nan 0.000 0.546 102 S N -1.748 113.966 115.700 0.023 0.000 2.502 102 S HA 0.243 4.735 4.470 0.036 0.000 0.215 102 S C 1.698 176.006 174.600 -0.488 0.000 1.009 102 S CA 0.590 58.635 58.200 -0.258 0.000 0.908 102 S CB 0.452 63.464 63.200 -0.313 0.000 0.801 102 S HN 0.624 nan 8.310 nan 0.000 0.505 103 G N 1.385 110.025 108.800 -0.268 0.000 2.176 103 G HA2 -0.258 3.723 3.960 0.036 0.000 0.253 103 G HA3 -0.258 3.723 3.960 0.036 0.000 0.253 103 G C 0.004 174.812 174.900 -0.152 0.000 0.979 103 G CA -0.412 44.560 45.100 -0.213 0.000 0.641 103 G HN 0.504 nan 8.290 nan 0.000 0.530 104 F N 2.069 122.041 119.950 0.037 0.000 2.466 104 F HA 0.370 4.919 4.527 0.036 0.000 0.363 104 F C 1.311 177.130 175.800 0.033 0.000 1.109 104 F CA -0.073 57.949 58.000 0.037 0.000 1.161 104 F CB 0.875 39.904 39.000 0.048 0.000 1.117 104 F HN 0.193 nan 8.300 nan 0.000 0.539 105 D N -0.189 120.334 120.400 0.205 0.000 2.395 105 D HA 0.115 4.777 4.640 0.036 0.000 0.213 105 D C -0.009 176.357 176.300 0.111 0.000 1.110 105 D CA 0.051 54.126 54.000 0.124 0.000 0.835 105 D CB 0.328 41.173 40.800 0.074 0.000 0.965 105 D HN 0.212 nan 8.370 nan 0.000 0.505 106 S N -0.599 115.173 115.700 0.120 0.000 2.627 106 S HA 0.618 5.109 4.470 0.036 0.000 0.283 106 S C -0.688 173.933 174.600 0.035 0.000 1.127 106 S CA -0.812 57.425 58.200 0.062 0.000 0.863 106 S CB 1.882 65.085 63.200 0.005 0.000 1.121 106 S HN 0.085 nan 8.310 nan 0.000 0.479 107 I N 1.756 122.327 120.570 0.002 0.000 2.406 107 I HA 0.330 4.522 4.170 0.036 0.000 0.290 107 I C 1.097 177.102 176.117 -0.187 0.000 0.999 107 I CA -0.302 61.003 61.300 0.008 0.000 1.124 107 I CB 1.856 39.955 38.000 0.166 0.000 1.289 107 I HN 0.746 nan 8.210 nan 0.000 0.441 108 Q N 3.384 123.107 119.800 -0.128 0.000 2.089 108 Q HA 0.109 4.471 4.340 0.036 0.000 0.195 108 Q C -0.134 175.851 176.000 -0.025 0.000 0.963 108 Q CA 0.905 56.609 55.803 -0.164 0.000 0.834 108 Q CB 0.586 29.286 28.738 -0.063 0.000 0.906 108 Q HN 0.721 nan 8.270 nan 0.000 0.452 109 S N -0.690 115.058 115.700 0.079 0.000 2.540 109 S HA 0.533 5.024 4.470 0.036 0.000 0.275 109 S C -1.771 172.802 174.600 -0.046 0.000 1.123 109 S CA -0.674 57.559 58.200 0.055 0.000 0.907 109 S CB 1.689 64.989 63.200 0.166 0.000 1.081 109 S HN 0.321 nan 8.310 nan 0.000 0.476 110 F N 2.679 122.287 119.950 -0.571 0.000 2.561 110 F HA 0.761 5.309 4.527 0.036 0.000 0.313 110 F C -2.204 173.085 175.800 -0.853 0.000 1.126 110 F CA -0.829 56.880 58.000 -0.485 0.000 0.918 110 F CB 0.921 39.710 39.000 -0.352 0.000 1.199 110 F HN 0.548 nan 8.300 nan 0.000 0.444 111 F N 6.872 126.433 119.950 -0.648 0.000 2.617 111 F HA 0.331 4.879 4.527 0.035 0.000 0.325 111 F C -1.578 173.934 175.800 -0.480 0.000 1.179 111 F CA -0.945 56.781 58.000 -0.457 0.000 0.965 111 F CB 1.419 40.151 39.000 -0.448 0.000 1.232 111 F HN 0.407 nan 8.300 nan 0.000 0.461 112 Y N 3.474 123.669 120.300 -0.175 0.000 2.328 112 Y HA 0.729 5.300 4.550 0.035 0.000 0.336 112 Y C -0.561 175.329 175.900 -0.016 0.000 0.960 112 Y CA -0.924 57.133 58.100 -0.072 0.000 1.134 112 Y CB 1.533 40.049 38.460 0.093 0.000 1.166 112 Y HN 0.622 nan 8.280 nan 0.000 0.464 113 S N 6.202 121.350 115.700 -0.920 0.000 2.596 113 S HA 0.962 5.453 4.470 0.036 0.000 0.270 113 S C -1.386 172.740 174.600 -0.791 0.000 1.155 113 S CA -1.159 56.506 58.200 -0.892 0.000 0.827 113 S CB 2.734 65.507 63.200 -0.710 0.000 1.130 113 S HN 1.024 nan 8.310 nan 0.000 0.467 114 R N 0.080 120.106 120.500 -0.791 0.000 2.687 114 R HA 0.526 4.887 4.340 0.036 0.000 0.265 114 R C -1.620 174.455 176.300 -0.375 0.000 1.048 114 R CA -1.091 54.744 56.100 -0.441 0.000 0.884 114 R CB 1.079 31.114 30.300 -0.442 0.000 1.258 114 R HN 0.730 nan 8.270 nan 0.000 0.469 115 K N 1.265 121.620 120.400 -0.074 0.000 2.107 115 K HA 0.134 4.475 4.320 0.036 0.000 0.251 115 K C -0.432 176.045 176.600 -0.205 0.000 1.012 115 K CA -0.404 55.904 56.287 0.035 0.000 0.920 115 K CB 0.585 33.211 32.500 0.211 0.000 1.033 115 K HN 0.779 nan 8.250 nan 0.000 0.478 116 N N 0.677 119.292 118.700 -0.142 0.000 2.454 116 N HA -0.004 4.757 4.740 0.036 0.000 0.254 116 N C -0.813 174.644 175.510 -0.088 0.000 1.228 116 N CA -0.057 52.932 53.050 -0.101 0.000 0.900 116 N CB 0.249 38.729 38.487 -0.013 0.000 1.089 116 N HN 0.236 nan 8.380 nan 0.000 0.449 117 F N 0.546 120.533 119.950 0.061 0.000 2.406 117 F HA 0.189 4.737 4.527 0.035 0.000 0.327 117 F C 1.875 177.665 175.800 -0.016 0.000 1.153 117 F CA -0.844 57.150 58.000 -0.010 0.000 1.218 117 F CB 0.756 39.742 39.000 -0.023 0.000 1.215 117 F HN 0.450 nan 8.300 nan 0.000 0.570 118 M N 0.451 120.153 119.600 0.170 0.000 2.236 118 M HA -0.020 4.482 4.480 0.036 0.000 0.266 118 M C 0.257 176.552 176.300 -0.009 0.000 1.070 118 M CA 1.716 57.055 55.300 0.065 0.000 1.137 118 M CB 0.027 32.646 32.600 0.032 0.000 1.378 118 M HN 0.371 nan 8.290 nan 0.000 0.426 119 K N -0.290 120.052 120.400 -0.096 0.000 2.753 119 K HA 0.236 4.578 4.320 0.036 0.000 0.185 119 K C -2.168 174.322 176.600 -0.182 0.000 1.071 119 K CA -1.310 54.828 56.287 -0.248 0.000 0.999 119 K CB 1.281 33.395 32.500 -0.645 0.000 1.244 119 K HN -0.169 nan 8.250 nan 0.000 0.594 120 P HA -0.253 nan 4.420 nan 0.000 0.217 120 P C 1.289 178.611 177.300 0.037 0.000 1.148 120 P CA 1.344 64.499 63.100 0.093 0.000 0.828 120 P CB 0.258 32.067 31.700 0.182 0.000 0.783 121 S N -2.210 113.521 115.700 0.050 0.000 2.447 121 S HA -0.169 4.322 4.470 0.036 0.000 0.233 121 S C 1.641 176.339 174.600 0.163 0.000 1.006 121 S CA 0.905 59.168 58.200 0.105 0.000 0.957 121 S CB -1.345 61.930 63.200 0.125 0.000 0.773 121 S HN 0.210 nan 8.310 nan 0.000 0.507 122 H N 1.481 120.495 119.070 -0.093 0.000 2.547 122 H HA 0.317 4.892 4.556 0.032 0.000 0.272 122 H C 0.844 176.083 175.328 -0.150 0.000 0.989 122 H CA 0.453 56.428 56.048 -0.122 0.000 1.214 122 H CB -0.230 29.438 29.762 -0.157 0.000 1.389 122 H HN 0.462 nan 8.280 nan 0.000 0.577 123 Q N 0.214 119.980 119.800 -0.056 0.000 2.354 123 Q HA 0.380 4.741 4.340 0.036 0.000 0.244 123 Q C 0.796 176.781 176.000 -0.026 0.000 0.969 123 Q CA -0.135 55.599 55.803 -0.115 0.000 0.885 123 Q CB 1.452 30.067 28.738 -0.205 0.000 1.241 123 Q HN 0.390 nan 8.270 nan 0.000 0.461 124 G N 0.135 108.927 108.800 -0.012 0.000 2.491 124 G HA2 0.301 4.282 3.960 0.036 0.000 0.327 124 G HA3 0.301 4.282 3.960 0.036 0.000 0.327 124 G C -1.210 173.712 174.900 0.037 0.000 1.189 124 G CA -0.544 44.571 45.100 0.025 0.000 0.956 124 G HN 0.541 nan 8.290 nan 0.000 0.491 125 Y N 1.664 121.925 120.300 -0.064 0.000 2.702 125 Y HA 0.263 4.834 4.550 0.035 0.000 0.336 125 Y C -1.327 174.431 175.900 -0.237 0.000 1.235 125 Y CA -1.049 56.978 58.100 -0.121 0.000 1.492 125 Y CB 1.310 39.720 38.460 -0.084 0.000 1.308 125 Y HN 0.285 nan 8.280 nan 0.000 0.589 126 P HA 0.094 nan 4.420 nan 0.000 0.254 126 P C -0.625 176.187 177.300 -0.813 0.000 1.620 126 P CA 0.460 62.696 63.100 -1.439 0.000 1.050 126 P CB 0.130 30.718 31.700 -1.853 0.000 1.539 127 H N -0.040 118.859 119.070 -0.285 0.000 2.488 127 H HA 0.309 4.886 4.556 0.036 0.000 0.294 127 H C 1.323 176.680 175.328 0.048 0.000 1.088 127 H CA -0.149 55.861 56.048 -0.065 0.000 1.086 127 H CB 0.294 30.051 29.762 -0.008 0.000 1.569 127 H HN 0.190 nan 8.280 nan 0.000 0.548 128 R N 0.995 121.547 120.500 0.086 0.000 2.236 128 R HA -0.017 4.344 4.340 0.036 0.000 0.208 128 R C -0.176 176.205 176.300 0.135 0.000 1.036 128 R CA 0.646 56.809 56.100 0.105 0.000 1.001 128 R CB 0.210 30.556 30.300 0.077 0.000 0.896 128 R HN 0.469 nan 8.270 nan 0.000 0.464 129 N N -3.450 115.322 118.700 0.119 0.000 3.322 129 N HA -0.064 4.698 4.740 0.036 0.000 0.233 129 N C -0.316 175.222 175.510 0.045 0.000 1.399 129 N CA -0.705 52.401 53.050 0.093 0.000 0.894 129 N CB -0.127 38.397 38.487 0.061 0.000 1.440 129 N HN -0.264 nan 8.380 nan 0.000 0.503 130 F N 0.651 120.435 119.950 -0.275 0.000 2.171 130 F HA -0.034 4.515 4.527 0.036 0.000 0.300 130 F C 2.065 177.750 175.800 -0.192 0.000 1.090 130 F CA 1.704 59.471 58.000 -0.388 0.000 1.293 130 F CB -0.204 38.208 39.000 -0.981 0.000 1.013 130 F HN 0.525 nan 8.300 nan 0.000 0.486 131 Q N 0.245 119.924 119.800 -0.203 0.000 2.135 131 Q HA -0.253 4.109 4.340 0.036 0.000 0.204 131 Q C 2.246 178.131 176.000 -0.191 0.000 0.981 131 Q CA 1.815 57.486 55.803 -0.219 0.000 0.856 131 Q CB -0.577 28.108 28.738 -0.088 0.000 0.902 131 Q HN 0.631 nan 8.270 nan 0.000 0.425 132 E N 0.664 120.787 120.200 -0.129 0.000 2.106 132 E HA -0.166 4.205 4.350 0.036 0.000 0.192 132 E C 1.544 178.028 176.600 -0.193 0.000 0.984 132 E CA 0.828 57.166 56.400 -0.103 0.000 0.806 132 E CB 0.196 29.860 29.700 -0.060 0.000 0.750 132 E HN 0.389 nan 8.360 nan 0.000 0.458 133 E N 0.245 120.300 120.200 -0.241 0.000 2.106 133 E HA -0.144 4.227 4.350 0.036 0.000 0.192 133 E C 2.113 178.516 176.600 -0.329 0.000 0.984 133 E CA 0.978 57.205 56.400 -0.287 0.000 0.806 133 E CB 0.004 29.665 29.700 -0.066 0.000 0.750 133 E HN 0.358 nan 8.360 nan 0.000 0.458 134 I N 1.260 121.572 120.570 -0.431 0.000 2.226 134 I HA -0.273 3.919 4.170 0.036 0.000 0.245 134 I C 2.170 178.182 176.117 -0.175 0.000 1.100 134 I CA 1.288 62.388 61.300 -0.333 0.000 1.374 134 I CB -0.221 37.546 38.000 -0.387 0.000 1.057 134 I HN 0.118 nan 8.210 nan 0.000 0.413 135 E N 0.294 120.409 120.200 -0.142 0.000 2.110 135 E HA -0.245 4.126 4.350 0.036 0.000 0.193 135 E C 2.069 178.625 176.600 -0.073 0.000 0.988 135 E CA 1.297 57.650 56.400 -0.078 0.000 0.804 135 E CB -0.171 29.506 29.700 -0.038 0.000 0.745 135 E HN 0.421 nan 8.360 nan 0.000 0.458 136 F N 1.349 121.150 119.950 -0.248 0.000 2.102 136 F HA -0.169 4.380 4.527 0.037 0.000 0.298 136 F C 1.946 177.562 175.800 -0.307 0.000 1.105 136 F CA 1.277 59.113 58.000 -0.275 0.000 1.239 136 F CB -0.025 38.729 39.000 -0.410 0.000 0.991 136 F HN -0.095 nan 8.300 nan 0.000 0.474 137 L N 0.102 121.213 121.223 -0.186 0.000 2.093 137 L HA -0.225 4.136 4.340 0.036 0.000 0.208 137 L C 2.053 178.789 176.870 -0.224 0.000 1.085 137 L CA 1.022 55.653 54.840 -0.347 0.000 0.755 137 L CB -0.838 40.696 42.059 -0.876 0.000 0.904 137 L HN 0.135 nan 8.230 nan 0.000 0.435 138 N N 0.361 118.990 118.700 -0.118 0.000 2.289 138 N HA -0.134 4.627 4.740 0.036 0.000 0.184 138 N C 1.742 177.177 175.510 -0.124 0.000 1.016 138 N CA 1.334 54.375 53.050 -0.016 0.000 0.872 138 N CB -0.180 38.304 38.487 -0.006 0.000 0.973 138 N HN 0.307 nan 8.380 nan 0.000 0.433 139 A N -0.149 122.531 122.820 -0.234 0.000 2.119 139 A HA 0.087 4.429 4.320 0.036 0.000 0.216 139 A C 2.064 179.436 177.584 -0.355 0.000 1.152 139 A CA 0.534 52.406 52.037 -0.275 0.000 0.708 139 A CB -0.189 18.616 19.000 -0.325 0.000 0.805 139 A HN 0.212 nan 8.150 nan 0.000 0.460 140 I N -2.538 117.745 120.570 -0.479 0.000 2.810 140 I HA 0.156 4.347 4.170 0.036 0.000 0.262 140 I C -0.015 175.672 176.117 -0.717 0.000 1.131 140 I CA 0.332 61.210 61.300 -0.703 0.000 1.453 140 I CB 0.121 37.495 38.000 -1.043 0.000 1.161 140 I HN 0.170 nan 8.210 nan 0.000 0.444 141 F N 1.486 121.329 119.950 -0.178 0.000 2.492 141 F HA 0.373 4.921 4.527 0.035 0.000 0.327 141 F C -1.675 174.063 175.800 -0.102 0.000 1.079 141 F CA -1.828 56.086 58.000 -0.143 0.000 0.967 141 F CB 1.017 39.911 39.000 -0.177 0.000 1.169 141 F HN -0.229 nan 8.300 nan 0.000 0.472 142 P HA 0.010 nan 4.420 nan 0.000 0.259 142 P C -0.171 177.117 177.300 -0.021 0.000 1.233 142 P CA 0.605 63.717 63.100 0.021 0.000 0.827 142 P CB 0.342 32.048 31.700 0.010 0.000 1.154 143 N N 0.149 118.810 118.700 -0.065 0.000 2.467 143 N HA 0.143 4.904 4.740 0.036 0.000 0.278 143 N C 0.471 175.811 175.510 -0.283 0.000 1.306 143 N CA -0.417 52.521 53.050 -0.186 0.000 0.905 143 N CB -0.268 38.048 38.487 -0.285 0.000 1.236 143 N HN -0.155 nan 8.380 nan 0.000 0.509 144 G N -0.239 108.438 108.800 -0.204 0.000 2.503 144 G HA2 0.553 4.535 3.960 0.036 0.000 0.257 144 G HA3 0.553 4.535 3.960 0.036 0.000 0.257 144 G C -0.815 173.749 174.900 -0.560 0.000 1.214 144 G CA -0.382 44.432 45.100 -0.477 0.000 0.839 144 G HN 0.476 nan 8.290 nan 0.000 0.559 145 A N 0.720 123.071 122.820 -0.782 0.000 2.385 145 A HA 0.771 5.112 4.320 0.036 0.000 0.290 145 A C 0.109 177.318 177.584 -0.624 0.000 1.094 145 A CA -0.022 51.694 52.037 -0.534 0.000 0.729 145 A CB 1.388 20.259 19.000 -0.216 0.000 1.194 145 A HN 1.421 nan 8.150 nan 0.000 0.442 146 G N 1.004 109.464 108.800 -0.567 0.000 2.379 146 G HA2 0.628 4.609 3.960 0.036 0.000 0.327 146 G HA3 0.628 4.609 3.960 0.036 0.000 0.327 146 G C -1.146 173.558 174.900 -0.327 0.000 1.145 146 G CA -0.339 44.639 45.100 -0.203 0.000 0.905 146 G HN 0.529 nan 8.290 nan 0.000 0.466 147 Y N -0.433 120.027 120.300 0.267 0.000 2.609 147 Y HA 0.617 5.188 4.550 0.035 0.000 0.342 147 Y C -0.121 175.847 175.900 0.114 0.000 1.058 147 Y CA -1.059 57.150 58.100 0.182 0.000 1.055 147 Y CB 2.471 41.017 38.460 0.143 0.000 1.292 147 Y HN 0.645 nan 8.280 nan 0.000 0.476 148 C N 4.440 123.881 119.300 0.235 0.000 2.381 148 C HA 0.702 5.184 4.460 0.036 0.000 0.328 148 C C -1.340 173.605 174.990 -0.075 0.000 1.190 148 C CA -0.835 58.185 59.018 0.003 0.000 1.369 148 C CB -0.725 27.066 27.740 0.085 0.000 2.029 148 C HN 0.670 nan 8.230 nan 0.000 0.448 149 M N 5.194 124.663 119.600 -0.219 0.000 2.238 149 M HA 0.628 5.129 4.480 0.036 0.000 0.350 149 M C 0.728 176.528 176.300 -0.834 0.000 1.138 149 M CA 0.615 55.681 55.300 -0.390 0.000 1.040 149 M CB 0.551 32.966 32.600 -0.309 0.000 1.639 149 M HN 1.232 nan 8.290 nan 0.000 0.451 150 G N 3.502 111.962 108.800 -0.566 0.000 2.627 150 G HA2 -0.150 3.832 3.960 0.036 0.000 0.214 150 G HA3 -0.150 3.832 3.960 0.036 0.000 0.214 150 G C -0.892 173.925 174.900 -0.138 0.000 1.331 150 G CA -1.039 43.872 45.100 -0.314 0.000 0.891 150 G HN 0.713 nan 8.290 nan 0.000 0.539 151 R N 0.083 120.556 120.500 -0.045 0.000 2.248 151 R HA 0.388 4.750 4.340 0.036 0.000 0.328 151 R C 0.858 177.130 176.300 -0.046 0.000 1.067 151 R CA -0.224 55.861 56.100 -0.026 0.000 0.924 151 R CB 0.373 30.679 30.300 0.010 0.000 1.013 151 R HN 0.494 nan 8.270 nan 0.000 0.454 152 M N 2.786 122.367 119.600 -0.032 0.000 2.239 152 M HA -0.000 4.501 4.480 0.036 0.000 0.348 152 M C 0.310 176.626 176.300 0.026 0.000 1.239 152 M CA 0.640 55.939 55.300 -0.002 0.000 1.114 152 M CB 0.278 32.907 32.600 0.048 0.000 1.641 152 M HN 0.709 nan 8.290 nan 0.000 0.453 153 N N -0.543 118.183 118.700 0.044 0.000 2.952 153 N HA -0.156 4.605 4.740 0.036 0.000 0.245 153 N C -0.592 174.943 175.510 0.042 0.000 1.029 153 N CA 1.012 54.093 53.050 0.051 0.000 0.870 153 N CB -0.585 37.931 38.487 0.050 0.000 1.121 153 N HN 0.718 nan 8.380 nan 0.000 0.559 154 S N -1.387 114.331 115.700 0.031 0.000 3.211 154 S HA 0.391 4.883 4.470 0.036 0.000 0.320 154 S C -1.792 172.829 174.600 0.035 0.000 1.225 154 S CA -0.708 57.515 58.200 0.038 0.000 1.044 154 S CB 0.580 63.801 63.200 0.035 0.000 1.410 154 S HN 0.130 nan 8.310 nan 0.000 0.640 155 D N 1.291 121.726 120.400 0.058 0.000 2.339 155 D HA 0.457 5.118 4.640 0.036 0.000 0.256 155 D C 0.018 176.365 176.300 0.078 0.000 1.214 155 D CA 0.261 54.313 54.000 0.086 0.000 0.877 155 D CB 0.100 40.973 40.800 0.122 0.000 1.111 155 D HN 0.727 nan 8.370 nan 0.000 0.478 156 C N 1.453 120.738 119.300 -0.026 0.000 3.285 156 C HA 0.831 5.312 4.460 0.036 0.000 0.320 156 C C -1.602 173.249 174.990 -0.232 0.000 1.411 156 C CA -1.277 57.609 59.018 -0.220 0.000 1.429 156 C CB 0.520 28.017 27.740 -0.404 0.000 1.812 156 C HN 0.771 nan 8.230 nan 0.000 0.454 157 W N 0.823 121.707 121.300 -0.693 0.000 3.042 157 W HA 0.682 5.362 4.660 0.034 0.000 0.337 157 W C -1.977 174.164 176.519 -0.631 0.000 1.086 157 W CA -0.598 56.438 57.345 -0.514 0.000 1.236 157 W CB 1.167 30.526 29.460 -0.168 0.000 1.381 157 W HN 0.795 nan 8.180 nan 0.000 0.472 158 Y N 6.116 125.885 120.300 -0.885 0.000 2.361 158 Y HA 0.680 5.251 4.550 0.035 0.000 0.332 158 Y C -0.310 174.802 175.900 -1.313 0.000 1.101 158 Y CA -1.145 56.250 58.100 -1.174 0.000 1.137 158 Y CB 1.693 39.116 38.460 -1.728 0.000 1.207 158 Y HN 0.318 nan 8.280 nan 0.000 0.463 159 L N 3.817 124.682 121.223 -0.597 0.000 2.464 159 L HA 0.495 4.857 4.340 0.036 0.000 0.266 159 L C -2.164 174.871 176.870 0.274 0.000 0.965 159 L CA -0.890 53.753 54.840 -0.329 0.000 0.833 159 L CB 1.557 43.387 42.059 -0.382 0.000 1.296 159 L HN 0.631 nan 8.230 nan 0.000 0.405 160 Y N 3.677 124.114 120.300 0.229 0.000 2.331 160 Y HA 0.709 5.280 4.550 0.035 0.000 0.334 160 Y C -0.508 175.529 175.900 0.228 0.000 0.960 160 Y CA -0.099 58.189 58.100 0.313 0.000 1.130 160 Y CB 1.757 40.475 38.460 0.430 0.000 1.164 160 Y HN 0.781 nan 8.280 nan 0.000 0.458 161 T N 5.667 120.183 114.554 -0.064 0.000 2.838 161 T HA 0.602 4.973 4.350 0.036 0.000 0.292 161 T C -1.577 172.941 174.700 -0.302 0.000 1.113 161 T CA -0.704 61.346 62.100 -0.083 0.000 1.008 161 T CB 0.926 69.642 68.868 -0.253 0.000 1.259 161 T HN 0.595 nan 8.240 nan 0.000 0.520 162 L N 2.492 123.509 121.223 -0.343 0.000 2.309 162 L HA 0.484 4.846 4.340 0.036 0.000 0.282 162 L C -0.585 175.950 176.870 -0.558 0.000 1.036 162 L CA -0.892 53.587 54.840 -0.601 0.000 0.806 162 L CB 1.528 43.047 42.059 -0.900 0.000 1.220 162 L HN 0.635 nan 8.230 nan 0.000 0.429 163 D N 2.886 122.975 120.400 -0.519 0.000 2.428 163 D HA 0.251 4.912 4.640 0.036 0.000 0.221 163 D C -1.073 175.026 176.300 -0.335 0.000 1.123 163 D CA -0.177 53.654 54.000 -0.282 0.000 0.869 163 D CB 0.281 41.001 40.800 -0.134 0.000 1.032 163 D HN 0.062 nan 8.370 nan 0.000 0.506 164 F N 4.877 124.829 119.950 0.004 0.000 2.303 164 F HA 0.340 4.888 4.527 0.035 0.000 0.368 164 F C -1.262 174.561 175.800 0.038 0.000 1.105 164 F CA -1.954 56.053 58.000 0.011 0.000 1.153 164 F CB 1.263 40.267 39.000 0.008 0.000 1.362 164 F HN 0.275 nan 8.300 nan 0.000 0.511 165 P HA -0.104 nan 4.420 nan 0.000 0.199 165 P C 0.145 177.519 177.300 0.124 0.000 1.118 165 P CA 1.258 64.434 63.100 0.127 0.000 0.913 165 P CB 0.287 32.040 31.700 0.089 0.000 0.738 172 Q N 0.129 119.953 119.800 0.039 0.000 2.199 172 Q HA 0.578 4.940 4.340 0.036 0.000 0.232 172 Q C -2.918 173.102 176.000 0.033 0.000 0.969 172 Q CA -1.877 53.949 55.803 0.037 0.000 0.925 172 Q CB -0.263 28.504 28.738 0.049 0.000 1.198 172 Q HN 0.430 nan 8.270 nan 0.000 0.494 173 P HA 0.112 nan 4.420 nan 0.000 0.263 173 P C -1.265 176.071 177.300 0.061 0.000 1.195 173 P CA 0.611 63.731 63.100 0.033 0.000 0.762 173 P CB 0.398 32.118 31.700 0.033 0.000 0.799 174 D N 1.837 122.280 120.400 0.072 0.000 2.756 174 D HA 0.435 5.096 4.640 0.036 0.000 0.226 174 D C -1.500 174.923 176.300 0.206 0.000 1.186 174 D CA -0.355 53.734 54.000 0.148 0.000 0.845 174 D CB 1.255 42.190 40.800 0.226 0.000 1.610 174 D HN 0.217 nan 8.370 nan 0.000 0.465 175 Q N 1.021 120.939 119.800 0.196 0.000 2.527 175 Q HA 0.538 4.899 4.340 0.036 0.000 0.280 175 Q C -1.688 174.355 176.000 0.073 0.000 0.977 175 Q CA -0.762 55.152 55.803 0.186 0.000 0.837 175 Q CB 1.268 30.105 28.738 0.166 0.000 1.454 175 Q HN 0.349 nan 8.270 nan 0.000 0.387 176 T N 1.971 116.548 114.554 0.039 0.000 2.991 176 T HA 0.525 4.896 4.350 0.036 0.000 0.303 176 T C -1.229 173.412 174.700 -0.098 0.000 1.015 176 T CA -0.549 61.522 62.100 -0.048 0.000 1.007 176 T CB 1.174 70.014 68.868 -0.047 0.000 1.034 176 T HN 0.555 nan 8.240 nan 0.000 0.446 177 L N 2.797 123.893 121.223 -0.212 0.000 2.341 177 L HA 0.727 5.088 4.340 0.036 0.000 0.278 177 L C -0.624 176.195 176.870 -0.085 0.000 1.005 177 L CA -0.137 54.556 54.840 -0.246 0.000 0.818 177 L CB 1.403 43.206 42.059 -0.427 0.000 1.259 177 L HN 0.607 nan 8.230 nan 0.000 0.418 178 E N 5.141 125.315 120.200 -0.043 0.000 2.266 178 E HA 0.547 4.918 4.350 0.036 0.000 0.268 178 E C -1.360 175.266 176.600 0.043 0.000 0.879 178 E CA -0.584 55.839 56.400 0.040 0.000 0.762 178 E CB 2.571 32.308 29.700 0.062 0.000 1.199 178 E HN 0.553 nan 8.360 nan 0.000 0.422 179 I N 3.941 124.581 120.570 0.117 0.000 2.448 179 I HA 0.242 4.433 4.170 0.036 0.000 0.281 179 I C -0.868 175.254 176.117 0.009 0.000 1.027 179 I CA -0.409 60.912 61.300 0.035 0.000 1.111 179 I CB 0.931 38.893 38.000 -0.064 0.000 1.236 179 I HN 0.267 nan 8.210 nan 0.000 0.452 180 L N 6.827 128.073 121.223 0.039 0.000 2.264 180 L HA 0.561 4.922 4.340 0.036 0.000 0.287 180 L C -0.306 176.556 176.870 -0.013 0.000 1.039 180 L CA -0.274 54.564 54.840 -0.003 0.000 0.829 180 L CB 0.787 42.964 42.059 0.197 0.000 1.211 180 L HN 0.544 nan 8.230 nan 0.000 0.427 181 M N 2.012 121.472 119.600 -0.234 0.000 2.423 181 M HA 0.533 5.034 4.480 0.036 0.000 0.335 181 M C -0.226 176.020 176.300 -0.092 0.000 1.177 181 M CA -0.050 55.184 55.300 -0.111 0.000 1.038 181 M CB 2.172 34.653 32.600 -0.197 0.000 1.641 181 M HN 0.473 nan 8.290 nan 0.000 0.455 182 S N 0.107 115.869 115.700 0.103 0.000 2.697 182 S HA 0.388 4.879 4.470 0.036 0.000 0.289 182 S C -0.991 173.708 174.600 0.165 0.000 1.149 182 S CA -1.002 57.302 58.200 0.173 0.000 0.850 182 S CB 1.655 64.998 63.200 0.239 0.000 1.151 182 S HN 0.776 nan 8.310 nan 0.000 0.491 183 E N 0.509 120.806 120.200 0.162 0.000 2.210 183 E HA -0.211 4.161 4.350 0.036 0.000 0.201 183 E C -1.051 175.632 176.600 0.139 0.000 1.339 183 E CA 0.102 56.587 56.400 0.141 0.000 0.699 183 E CB -1.513 28.272 29.700 0.142 0.000 1.126 183 E HN 0.289 nan 8.360 nan 0.000 0.355 184 L N 0.426 121.726 121.223 0.128 0.000 2.418 184 L HA 0.192 4.553 4.340 0.036 0.000 0.265 184 L C 0.835 177.780 176.870 0.126 0.000 1.143 184 L CA -0.184 54.737 54.840 0.135 0.000 0.809 184 L CB 0.455 42.594 42.059 0.134 0.000 1.124 184 L HN 0.128 nan 8.230 nan 0.000 0.456 185 D N 1.742 122.220 120.400 0.130 0.000 2.487 185 D HA 0.009 4.670 4.640 0.036 0.000 0.243 185 D C -1.722 174.636 176.300 0.097 0.000 1.154 185 D CA -0.776 53.283 54.000 0.098 0.000 0.876 185 D CB 1.042 41.895 40.800 0.088 0.000 1.161 185 D HN 0.247 nan 8.370 nan 0.000 0.478 186 P HA -0.153 nan 4.420 nan 0.000 0.215 186 P C 0.827 178.147 177.300 0.034 0.000 1.153 186 P CA 1.447 64.576 63.100 0.048 0.000 0.853 186 P CB 0.093 31.804 31.700 0.018 0.000 0.788 187 A N -0.744 122.087 122.820 0.019 0.000 1.930 187 A HA -0.137 4.204 4.320 0.036 0.000 0.217 187 A C 2.305 179.891 177.584 0.004 0.000 1.175 187 A CA 1.647 53.681 52.037 -0.005 0.000 0.627 187 A CB -1.646 17.346 19.000 -0.014 0.000 0.815 187 A HN 0.026 nan 8.150 nan 0.000 0.443 188 V N -0.074 119.871 119.914 0.052 0.000 2.358 188 V HA -0.252 3.889 4.120 0.036 0.000 0.246 188 V C 2.601 178.800 176.094 0.175 0.000 1.047 188 V CA 1.869 64.225 62.300 0.092 0.000 1.035 188 V CB -0.634 31.289 31.823 0.166 0.000 0.658 188 V HN 0.495 nan 8.190 nan 0.000 0.452 189 M N -0.202 119.547 119.600 0.248 0.000 2.279 189 M HA -0.153 4.348 4.480 0.036 0.000 0.264 189 M C 1.906 178.407 176.300 0.335 0.000 1.062 189 M CA 1.478 57.013 55.300 0.392 0.000 1.099 189 M CB -1.373 31.412 32.600 0.309 0.000 1.394 189 M HN 0.435 nan 8.290 nan 0.000 0.426 190 D N 0.225 120.690 120.400 0.109 0.000 2.263 190 D HA -0.160 4.502 4.640 0.036 0.000 0.208 190 D C 1.848 178.140 176.300 -0.013 0.000 0.971 190 D CA 0.947 54.950 54.000 0.004 0.000 0.867 190 D CB 0.178 40.916 40.800 -0.104 0.000 0.929 190 D HN 0.449 nan 8.370 nan 0.000 0.492 191 Q N -1.053 118.603 119.800 -0.241 0.000 2.364 191 Q HA -0.066 4.295 4.340 0.036 0.000 0.207 191 Q C 0.503 176.152 176.000 -0.585 0.000 0.970 191 Q CA 0.611 56.102 55.803 -0.520 0.000 0.888 191 Q CB 0.016 28.206 28.738 -0.913 0.000 0.951 191 Q HN 0.439 nan 8.270 nan 0.000 0.469 192 F N -0.589 119.478 119.950 0.195 0.000 2.819 192 F HA 0.225 4.771 4.527 0.031 0.000 0.294 192 F C -0.475 175.419 175.800 0.156 0.000 1.166 192 F CA -0.561 57.543 58.000 0.173 0.000 1.374 192 F CB 0.305 39.385 39.000 0.133 0.000 0.956 192 F HN -0.086 nan 8.300 nan 0.000 0.509 193 Y N 0.275 120.659 120.300 0.140 0.000 2.376 193 Y HA 0.442 5.010 4.550 0.029 0.000 0.340 193 Y C 0.319 176.276 175.900 0.095 0.000 0.965 193 Y CA -1.733 56.442 58.100 0.125 0.000 1.078 193 Y CB 1.299 39.804 38.460 0.075 0.000 1.193 193 Y HN -0.039 nan 8.280 nan 0.000 0.452 194 M N 4.427 124.150 119.600 0.205 0.000 2.260 194 M HA 0.112 4.614 4.480 0.036 0.000 0.348 194 M C -0.668 175.710 176.300 0.129 0.000 1.342 194 M CA 1.088 56.475 55.300 0.146 0.000 1.040 194 M CB 0.197 32.865 32.600 0.114 0.000 1.810 194 M HN 0.527 nan 8.290 nan 0.000 0.453 195 K N 1.875 122.328 120.400 0.089 0.000 2.464 195 K HA 0.320 4.661 4.320 0.036 0.000 0.253 195 K C -1.489 175.138 176.600 0.044 0.000 0.933 195 K CA -1.115 55.209 56.287 0.062 0.000 0.801 195 K CB 1.725 34.251 32.500 0.043 0.000 1.271 195 K HN 0.491 nan 8.250 nan 0.000 0.430 196 D N 0.857 121.278 120.400 0.035 0.000 2.493 196 D HA 0.072 4.733 4.640 0.036 0.000 0.240 196 D C 1.321 177.633 176.300 0.021 0.000 1.142 196 D CA 1.641 55.657 54.000 0.027 0.000 0.872 196 D CB 0.788 41.601 40.800 0.022 0.000 1.173 196 D HN 0.831 nan 8.370 nan 0.000 0.467 197 G N 1.121 109.932 108.800 0.019 0.000 2.184 197 G HA2 -0.257 3.724 3.960 0.036 0.000 0.264 197 G HA3 -0.257 3.724 3.960 0.036 0.000 0.264 197 G C 0.215 175.125 174.900 0.017 0.000 0.975 197 G CA 0.302 45.411 45.100 0.015 0.000 0.642 197 G HN 0.509 nan 8.290 nan 0.000 0.536 198 V N 2.395 122.323 119.914 0.023 0.000 2.347 198 V HA 0.647 4.788 4.120 0.036 0.000 0.280 198 V C 0.870 176.987 176.094 0.039 0.000 1.021 198 V CA -0.027 62.288 62.300 0.026 0.000 0.847 198 V CB 1.115 32.951 31.823 0.022 0.000 0.990 198 V HN 0.695 nan 8.190 nan 0.000 0.444 199 T N 2.140 116.718 114.554 0.040 0.000 2.881 199 T HA 0.601 4.972 4.350 0.036 0.000 0.278 199 T C 1.395 176.144 174.700 0.081 0.000 0.982 199 T CA 0.088 62.217 62.100 0.048 0.000 0.989 199 T CB 1.817 70.706 68.868 0.034 0.000 1.058 199 T HN 0.669 nan 8.240 nan 0.000 0.529 200 A N 0.582 123.455 122.820 0.088 0.000 1.933 200 A HA -0.052 4.289 4.320 0.036 0.000 0.218 200 A C 2.339 180.031 177.584 0.181 0.000 1.175 200 A CA 1.891 54.024 52.037 0.161 0.000 0.628 200 A CB -0.939 18.102 19.000 0.068 0.000 0.814 200 A HN 0.967 nan 8.150 nan 0.000 0.444 201 K N -0.508 119.953 120.400 0.102 0.000 2.057 201 K HA -0.193 4.148 4.320 0.036 0.000 0.207 201 K C 1.340 177.994 176.600 0.091 0.000 1.049 201 K CA 1.613 57.956 56.287 0.092 0.000 0.931 201 K CB -0.199 32.333 32.500 0.054 0.000 0.714 201 K HN 0.383 nan 8.250 nan 0.000 0.440 202 D N 0.318 120.760 120.400 0.071 0.000 2.104 202 D HA -0.157 4.504 4.640 0.036 0.000 0.194 202 D C 1.967 178.296 176.300 0.048 0.000 0.994 202 D CA 1.166 55.195 54.000 0.048 0.000 0.830 202 D CB -0.286 40.533 40.800 0.031 0.000 0.959 202 D HN 0.034 nan 8.370 nan 0.000 0.452 203 V N 1.066 121.023 119.914 0.072 0.000 2.295 203 V HA -0.239 3.902 4.120 0.036 0.000 0.246 203 V C 2.517 178.654 176.094 0.072 0.000 1.049 203 V CA 1.976 64.300 62.300 0.040 0.000 1.024 203 V CB -0.855 31.020 31.823 0.088 0.000 0.648 203 V HN 0.231 nan 8.190 nan 0.000 0.447 204 T N -0.309 114.354 114.554 0.182 0.000 2.684 204 T HA -0.277 4.094 4.350 0.036 0.000 0.267 204 T C 2.018 176.799 174.700 0.135 0.000 1.036 204 T CA 2.093 64.321 62.100 0.214 0.000 1.148 204 T CB -0.250 68.780 68.868 0.270 0.000 0.863 204 T HN 0.442 nan 8.240 nan 0.000 0.436 205 R N 0.988 121.546 120.500 0.097 0.000 2.055 205 R HA -0.050 4.311 4.340 0.036 0.000 0.228 205 R C 2.302 178.617 176.300 0.024 0.000 1.143 205 R CA 1.554 57.693 56.100 0.064 0.000 0.945 205 R CB -0.134 30.197 30.300 0.052 0.000 0.841 205 R HN 0.434 nan 8.270 nan 0.000 0.429 206 E N 0.285 120.487 120.200 0.003 0.000 2.204 206 E HA -0.139 4.232 4.350 0.036 0.000 0.195 206 E C 1.786 178.350 176.600 -0.059 0.000 0.990 206 E CA 1.492 57.873 56.400 -0.031 0.000 0.821 206 E CB 0.059 29.734 29.700 -0.041 0.000 0.750 206 E HN 0.466 nan 8.360 nan 0.000 0.477 207 S N -1.034 114.630 115.700 -0.060 0.000 2.527 207 S HA 0.129 4.620 4.470 0.036 0.000 0.222 207 S C 1.691 176.234 174.600 -0.095 0.000 0.985 207 S CA 0.431 58.578 58.200 -0.087 0.000 0.921 207 S CB 0.493 63.671 63.200 -0.038 0.000 0.772 207 S HN 0.372 nan 8.310 nan 0.000 0.529 208 G N 1.090 109.858 108.800 -0.053 0.000 2.175 208 G HA2 -0.242 3.740 3.960 0.036 0.000 0.244 208 G HA3 -0.242 3.740 3.960 0.036 0.000 0.244 208 G C 0.630 175.513 174.900 -0.028 0.000 0.982 208 G CA 0.255 45.315 45.100 -0.066 0.000 0.641 208 G HN 0.517 nan 8.290 nan 0.000 0.527 209 I N 0.215 120.810 120.570 0.041 0.000 2.179 209 I HA -0.147 4.044 4.170 0.036 0.000 0.242 209 I C 2.801 179.125 176.117 0.346 0.000 1.088 209 I CA 1.827 63.247 61.300 0.201 0.000 1.357 209 I CB -0.333 37.840 38.000 0.289 0.000 1.051 209 I HN 0.313 nan 8.210 nan 0.000 0.409 210 R N 1.075 121.744 120.500 0.282 0.000 2.113 210 R HA -0.238 4.123 4.340 0.036 0.000 0.244 210 R C 1.241 177.700 176.300 0.265 0.000 1.142 210 R CA 2.248 58.538 56.100 0.317 0.000 0.953 210 R CB -0.262 30.150 30.300 0.187 0.000 0.860 210 R HN 0.332 nan 8.270 nan 0.000 0.438 211 D N 0.458 120.930 120.400 0.121 0.000 2.352 211 D HA -0.030 4.631 4.640 0.036 0.000 0.232 211 D C 1.600 177.870 176.300 -0.050 0.000 1.055 211 D CA 0.266 54.286 54.000 0.033 0.000 0.891 211 D CB 0.105 40.906 40.800 0.001 0.000 0.897 211 D HN 0.344 nan 8.370 nan 0.000 0.529 212 L N -0.276 120.904 121.223 -0.072 0.000 2.093 212 L HA 0.008 4.369 4.340 0.036 0.000 0.208 212 L C 0.962 177.602 176.870 -0.384 0.000 1.085 212 L CA 0.992 55.696 54.840 -0.227 0.000 0.755 212 L CB 0.147 42.087 42.059 -0.199 0.000 0.904 212 L HN -0.042 nan 8.230 nan 0.000 0.435 213 I N -0.366 119.882 120.570 -0.536 0.000 2.649 213 I HA 0.238 4.429 4.170 0.036 0.000 0.275 213 I C -2.431 173.583 176.117 -0.171 0.000 1.153 213 I CA -1.683 59.302 61.300 -0.524 0.000 1.069 213 I CB 1.482 38.812 38.000 -1.118 0.000 1.227 213 I HN -0.198 nan 8.210 nan 0.000 0.505 214 P HA 0.065 nan 4.420 nan 0.000 0.267 214 P C 0.945 178.286 177.300 0.068 0.000 1.201 214 P CA 0.681 63.798 63.100 0.028 0.000 0.775 214 P CB 0.569 32.266 31.700 -0.006 0.000 0.854 215 G N 0.384 109.241 108.800 0.095 0.000 2.198 215 G HA2 -0.214 3.767 3.960 0.036 0.000 0.260 215 G HA3 -0.214 3.767 3.960 0.036 0.000 0.260 215 G C 0.158 175.144 174.900 0.143 0.000 1.025 215 G CA 0.019 45.177 45.100 0.096 0.000 0.769 215 G HN 0.552 nan 8.290 nan 0.000 0.507 216 S N -1.356 114.477 115.700 0.222 0.000 2.617 216 S HA 0.635 5.126 4.470 0.036 0.000 0.283 216 S C 0.458 175.169 174.600 0.186 0.000 1.189 216 S CA -0.618 57.756 58.200 0.290 0.000 1.036 216 S CB 2.341 65.907 63.200 0.609 0.000 1.014 216 S HN 0.530 nan 8.310 nan 0.000 0.522 217 V N 3.494 123.491 119.914 0.138 0.000 2.432 217 V HA 0.371 4.512 4.120 0.036 0.000 0.271 217 V C -0.262 175.842 176.094 0.017 0.000 1.046 217 V CA -0.111 62.232 62.300 0.071 0.000 0.945 217 V CB 0.275 32.135 31.823 0.062 0.000 0.992 217 V HN 0.658 nan 8.190 nan 0.000 0.471 218 I N 4.224 124.788 120.570 -0.010 0.000 2.474 218 I HA 0.443 4.634 4.170 0.036 0.000 0.294 218 I C -0.794 175.274 176.117 -0.083 0.000 1.005 218 I CA -0.479 60.768 61.300 -0.088 0.000 1.113 218 I CB 2.148 40.105 38.000 -0.071 0.000 1.289 218 I HN 0.470 nan 8.210 nan 0.000 0.436 219 D N 5.721 126.042 120.400 -0.131 0.000 2.454 219 D HA 0.608 5.270 4.640 0.036 0.000 0.247 219 D C -0.915 175.276 176.300 -0.181 0.000 1.129 219 D CA -0.129 53.793 54.000 -0.129 0.000 0.877 219 D CB 1.541 42.262 40.800 -0.131 0.000 1.082 219 D HN 0.609 nan 8.370 nan 0.000 0.537 220 A N 2.725 125.442 122.820 -0.171 0.000 2.340 220 A HA 0.824 5.165 4.320 0.036 0.000 0.331 220 A C -0.376 177.030 177.584 -0.296 0.000 1.140 220 A CA -0.524 51.345 52.037 -0.279 0.000 0.801 220 A CB 1.493 20.410 19.000 -0.139 0.000 1.234 220 A HN 0.413 nan 8.150 nan 0.000 0.469 221 T N 2.752 117.029 114.554 -0.462 0.000 2.921 221 T HA 0.492 4.863 4.350 0.036 0.000 0.297 221 T C -0.704 173.755 174.700 -0.402 0.000 1.013 221 T CA -0.473 61.366 62.100 -0.436 0.000 0.990 221 T CB 1.148 69.661 68.868 -0.592 0.000 1.023 221 T HN 0.545 nan 8.240 nan 0.000 0.447 222 M N 3.306 122.768 119.600 -0.230 0.000 2.149 222 M HA 0.483 4.984 4.480 0.036 0.000 0.342 222 M C -0.981 175.239 176.300 -0.132 0.000 1.068 222 M CA -0.705 54.601 55.300 0.009 0.000 0.991 222 M CB 0.514 33.185 32.600 0.119 0.000 1.596 222 M HN 0.532 nan 8.290 nan 0.000 0.439 223 F N 1.960 121.950 119.950 0.066 0.000 2.371 223 F HA 0.303 4.851 4.527 0.035 0.000 0.329 223 F C 1.147 176.966 175.800 0.031 0.000 1.107 223 F CA -0.326 57.695 58.000 0.036 0.000 1.137 223 F CB 0.562 39.579 39.000 0.028 0.000 1.214 223 F HN 0.461 nan 8.300 nan 0.000 0.536 224 N N 3.005 121.834 118.700 0.215 0.000 2.419 224 N HA 0.270 5.031 4.740 0.036 0.000 0.264 224 N C -1.442 174.142 175.510 0.122 0.000 1.031 224 N CA -1.498 51.632 53.050 0.133 0.000 0.951 224 N CB 1.199 39.743 38.487 0.095 0.000 1.101 224 N HN 0.359 nan 8.380 nan 0.000 0.488 225 P HA 0.170 nan 4.420 nan 0.000 0.239 225 P C 0.007 177.326 177.300 0.033 0.000 1.188 225 P CA 0.080 63.233 63.100 0.089 0.000 0.794 225 P CB 0.309 32.074 31.700 0.109 0.000 0.937 226 C N -2.218 117.047 119.300 -0.059 0.000 3.171 226 C HA 0.940 5.422 4.460 0.036 0.000 0.308 226 C C -0.076 174.903 174.990 -0.020 0.000 1.334 226 C CA -0.087 58.777 59.018 -0.256 0.000 1.473 226 C CB 1.356 28.495 27.740 -1.001 0.000 1.866 226 C HN 0.553 nan 8.230 nan 0.000 0.465 227 G N 0.093 108.934 108.800 0.067 0.000 2.525 227 G HA2 0.436 4.418 3.960 0.036 0.000 0.685 227 G HA3 0.436 4.418 3.960 0.036 0.000 0.685 227 G C -1.671 173.531 174.900 0.503 0.000 1.285 227 G CA -0.128 45.099 45.100 0.212 0.000 0.849 227 G HN 2.371 nan 8.290 nan 0.000 0.653 228 Y N 0.387 120.868 120.300 0.303 0.000 2.482 228 Y HA 0.713 5.283 4.550 0.034 0.000 0.334 228 Y C -0.538 175.514 175.900 0.253 0.000 1.091 228 Y CA -0.385 57.894 58.100 0.298 0.000 1.027 228 Y CB 2.004 40.579 38.460 0.191 0.000 1.306 228 Y HN 1.002 nan 8.280 nan 0.000 0.446 229 S N 5.412 120.970 115.700 -0.237 0.000 2.569 229 S HA 0.849 5.341 4.470 0.036 0.000 0.280 229 S C -1.407 172.820 174.600 -0.621 0.000 1.111 229 S CA -0.681 57.412 58.200 -0.179 0.000 0.887 229 S CB 1.817 65.203 63.200 0.311 0.000 1.095 229 S HN 0.764 nan 8.310 nan 0.000 0.476 230 M N 1.059 120.394 119.600 -0.441 0.000 2.471 230 M HA 0.590 5.092 4.480 0.036 0.000 0.284 230 M C -1.971 174.152 176.300 -0.296 0.000 1.203 230 M CA -0.399 54.683 55.300 -0.365 0.000 0.915 230 M CB 0.786 33.225 32.600 -0.269 0.000 1.734 230 M HN 0.405 nan 8.290 nan 0.000 0.485 231 N N 0.036 118.580 118.700 -0.260 0.000 2.269 231 N HA 0.868 5.629 4.740 0.036 0.000 0.304 231 N C -1.211 174.101 175.510 -0.330 0.000 1.072 231 N CA -0.943 52.018 53.050 -0.149 0.000 0.802 231 N CB 2.381 40.791 38.487 -0.127 0.000 1.348 231 N HN 1.029 nan 8.380 nan 0.000 0.484 232 G N 1.092 109.605 108.800 -0.479 0.000 2.571 232 G HA2 0.768 4.749 3.960 0.036 0.000 0.304 232 G HA3 0.768 4.749 3.960 0.036 0.000 0.304 232 G C -1.105 173.733 174.900 -0.103 0.000 1.314 232 G CA -0.421 44.243 45.100 -0.726 0.000 0.975 232 G HN 0.342 nan 8.290 nan 0.000 0.485 233 M N 1.190 120.863 119.600 0.121 0.000 2.371 233 M HA 0.391 4.892 4.480 0.036 0.000 0.287 233 M C -0.775 175.663 176.300 0.230 0.000 1.149 233 M CA -0.755 54.686 55.300 0.235 0.000 0.929 233 M CB 3.207 35.928 32.600 0.202 0.000 1.683 233 M HN 0.252 nan 8.290 nan 0.000 0.470 234 K N 0.337 120.868 120.400 0.218 0.000 2.166 234 K HA 0.455 4.796 4.320 0.036 0.000 0.245 234 K C 0.833 177.507 176.600 0.122 0.000 0.967 234 K CA -0.345 56.038 56.287 0.161 0.000 0.863 234 K CB 1.985 34.566 32.500 0.136 0.000 1.107 234 K HN 0.852 nan 8.250 nan 0.000 0.436 235 S N 0.177 115.934 115.700 0.095 0.000 2.419 235 S HA -0.177 4.314 4.470 0.036 0.000 0.235 235 S C 1.143 175.788 174.600 0.075 0.000 1.019 235 S CA 1.733 59.980 58.200 0.079 0.000 0.982 235 S CB -0.374 62.864 63.200 0.063 0.000 0.789 235 S HN 0.757 nan 8.310 nan 0.000 0.490 236 D N 0.794 121.236 120.400 0.071 0.000 2.352 236 D HA 0.212 4.873 4.640 0.036 0.000 0.232 236 D C 1.363 177.708 176.300 0.075 0.000 1.055 236 D CA 0.651 54.689 54.000 0.063 0.000 0.891 236 D CB -0.813 40.015 40.800 0.047 0.000 0.897 236 D HN 0.653 nan 8.370 nan 0.000 0.529 237 G N -0.841 108.016 108.800 0.095 0.000 2.176 237 G HA2 -0.240 3.741 3.960 0.036 0.000 0.232 237 G HA3 -0.240 3.741 3.960 0.036 0.000 0.232 237 G C 0.315 175.293 174.900 0.130 0.000 0.986 237 G CA 0.158 45.327 45.100 0.114 0.000 0.643 237 G HN 0.447 nan 8.290 nan 0.000 0.522 238 T N 1.187 115.806 114.554 0.109 0.000 2.884 238 T HA 0.536 4.908 4.350 0.036 0.000 0.298 238 T C -0.103 174.691 174.700 0.158 0.000 0.998 238 T CA 0.801 62.945 62.100 0.074 0.000 1.124 238 T CB 0.728 69.625 68.868 0.048 0.000 0.931 238 T HN 0.840 nan 8.240 nan 0.000 0.531 239 Y N 1.159 121.479 120.300 0.033 0.000 2.570 239 Y HA 0.839 5.410 4.550 0.035 0.000 0.345 239 Y C -1.558 174.387 175.900 0.076 0.000 1.014 239 Y CA -1.930 56.155 58.100 -0.025 0.000 1.063 239 Y CB 1.491 39.658 38.460 -0.488 0.000 1.272 239 Y HN 0.738 nan 8.280 nan 0.000 0.477 240 W N 1.184 122.398 121.300 -0.143 0.000 3.296 240 W HA 0.626 5.307 4.660 0.035 0.000 0.314 240 W C -2.337 174.173 176.519 -0.015 0.000 1.238 240 W CA -1.146 56.032 57.345 -0.278 0.000 1.193 240 W CB 1.275 30.546 29.460 -0.315 0.000 1.383 240 W HN 0.908 nan 8.180 nan 0.000 0.545 241 T N 2.490 117.057 114.554 0.022 0.000 2.933 241 T HA 0.739 5.110 4.350 0.036 0.000 0.305 241 T C -1.545 173.076 174.700 -0.131 0.000 1.092 241 T CA -0.345 61.745 62.100 -0.016 0.000 1.008 241 T CB 1.373 70.398 68.868 0.263 0.000 1.102 241 T HN 0.418 nan 8.240 nan 0.000 0.469 242 I N 4.493 124.901 120.570 -0.270 0.000 2.533 242 I HA 0.482 4.673 4.170 0.036 0.000 0.290 242 I C -0.784 175.036 176.117 -0.494 0.000 1.056 242 I CA -0.897 60.297 61.300 -0.177 0.000 1.057 242 I CB 1.988 40.086 38.000 0.163 0.000 1.240 242 I HN 0.610 nan 8.210 nan 0.000 0.423 243 H N 6.816 125.922 119.070 0.061 0.000 2.689 243 H HA 0.577 5.154 4.556 0.034 0.000 0.346 243 H C -1.015 174.312 175.328 -0.002 0.000 1.037 243 H CA -0.496 55.594 56.048 0.069 0.000 1.234 243 H CB 2.489 32.305 29.762 0.089 0.000 1.572 243 H HN 0.358 nan 8.280 nan 0.000 0.524 244 I N 2.193 122.820 120.570 0.095 0.000 2.436 244 I HA 0.180 4.371 4.170 0.036 0.000 0.289 244 I C -0.040 176.116 176.117 0.066 0.000 1.010 244 I CA -0.396 60.875 61.300 -0.048 0.000 1.098 244 I CB 2.118 39.898 38.000 -0.366 0.000 1.266 244 I HN 0.399 nan 8.210 nan 0.000 0.434 245 T N 7.341 121.961 114.554 0.110 0.000 3.060 245 T HA 0.257 4.628 4.350 0.036 0.000 0.367 245 T C -1.781 172.988 174.700 0.115 0.000 1.229 245 T CA -1.064 61.125 62.100 0.148 0.000 1.104 245 T CB 1.181 70.206 68.868 0.261 0.000 1.083 245 T HN 0.457 nan 8.240 nan 0.000 0.524 246 P HA 0.043 nan 4.420 nan 0.000 0.236 246 P C 0.018 177.384 177.300 0.111 0.000 1.177 246 P CA 0.210 63.406 63.100 0.160 0.000 0.773 246 P CB 0.309 32.181 31.700 0.287 0.000 0.878 247 E N 2.613 122.759 120.200 -0.089 0.000 2.585 247 E HA -0.030 4.341 4.350 0.036 0.000 0.252 247 E C -1.176 175.201 176.600 -0.372 0.000 0.981 247 E CA -0.949 55.275 56.400 -0.295 0.000 0.943 247 E CB -0.055 29.156 29.700 -0.814 0.000 0.923 247 E HN 0.278 nan 8.360 nan 0.000 0.486 248 P HA -0.222 nan 4.420 nan 0.000 0.217 248 P C 0.249 177.481 177.300 -0.114 0.000 1.148 248 P CA 1.315 64.361 63.100 -0.090 0.000 0.828 248 P CB 0.367 32.049 31.700 -0.030 0.000 0.783 249 E N -0.784 119.289 120.200 -0.213 0.000 2.418 249 E HA -0.052 4.320 4.350 0.036 0.000 0.197 249 E C 0.622 177.304 176.600 0.136 0.000 1.026 249 E CA 0.789 57.178 56.400 -0.019 0.000 0.862 249 E CB -0.603 29.172 29.700 0.126 0.000 0.799 249 E HN 0.556 nan 8.360 nan 0.000 0.518 250 F N -2.192 117.815 119.950 0.095 0.000 2.413 250 F HA 0.311 4.859 4.527 0.034 0.000 0.377 250 F C -0.326 175.552 175.800 0.130 0.000 1.427 250 F CA -1.232 56.824 58.000 0.094 0.000 1.050 250 F CB -0.742 38.294 39.000 0.060 0.000 1.526 250 F HN -0.168 nan 8.300 nan 0.000 0.495 251 S N 0.837 116.586 115.700 0.083 0.000 2.558 251 S HA 0.349 4.840 4.470 0.036 0.000 0.293 251 S C -0.851 173.908 174.600 0.265 0.000 1.292 251 S CA 0.132 58.409 58.200 0.129 0.000 1.063 251 S CB 0.983 64.238 63.200 0.090 0.000 0.831 251 S HN 0.650 nan 8.310 nan 0.000 0.499 252 Y N 1.397 121.746 120.300 0.082 0.000 2.521 252 Y HA 0.557 5.127 4.550 0.033 0.000 0.332 252 Y C -1.761 174.129 175.900 -0.018 0.000 1.121 252 Y CA -0.955 57.183 58.100 0.064 0.000 1.037 252 Y CB 1.430 39.956 38.460 0.110 0.000 1.330 252 Y HN 0.689 nan 8.280 nan 0.000 0.452 253 V N 4.817 124.288 119.914 -0.738 0.000 2.668 253 V HA 0.575 4.716 4.120 0.036 0.000 0.304 253 V C -0.996 174.606 176.094 -0.819 0.000 1.071 253 V CA -0.490 61.397 62.300 -0.688 0.000 0.894 253 V CB 1.939 33.274 31.823 -0.813 0.000 1.008 253 V HN 0.834 nan 8.190 nan 0.000 0.425 254 S N 4.076 119.509 115.700 -0.445 0.000 2.532 254 S HA 0.882 5.373 4.470 0.036 0.000 0.301 254 S C -1.143 173.459 174.600 0.004 0.000 1.083 254 S CA -0.611 57.489 58.200 -0.166 0.000 1.025 254 S CB 2.131 65.417 63.200 0.143 0.000 1.056 254 S HN 0.771 nan 8.310 nan 0.000 0.494 255 F N 1.291 121.194 119.950 -0.079 0.000 2.557 255 F HA 0.642 5.189 4.527 0.034 0.000 0.316 255 F C -0.705 175.118 175.800 0.039 0.000 1.141 255 F CA -0.383 57.617 58.000 0.000 0.000 0.922 255 F CB 1.566 40.557 39.000 -0.015 0.000 1.194 255 F HN 0.912 nan 8.300 nan 0.000 0.443 256 E N 4.320 124.223 120.200 -0.494 0.000 2.314 256 E HA 0.600 4.972 4.350 0.036 0.000 0.272 256 E C -1.767 174.485 176.600 -0.580 0.000 0.884 256 E CA -0.550 55.653 56.400 -0.328 0.000 0.753 256 E CB 2.421 32.109 29.700 -0.020 0.000 1.213 256 E HN 0.721 nan 8.360 nan 0.000 0.432 257 T N 1.518 115.769 114.554 -0.505 0.000 2.886 257 T HA 0.205 4.576 4.350 0.036 0.000 0.330 257 T C -0.936 173.423 174.700 -0.568 0.000 1.488 257 T CA -0.607 61.102 62.100 -0.651 0.000 1.054 257 T CB 0.816 69.422 68.868 -0.436 0.000 1.348 257 T HN 0.615 nan 8.240 nan 0.000 0.489 258 N N 2.933 121.191 118.700 -0.737 0.000 2.204 258 N HA 0.142 4.903 4.740 0.036 0.000 0.219 258 N C 0.259 175.683 175.510 -0.143 0.000 1.151 258 N CA -0.413 52.426 53.050 -0.351 0.000 0.867 258 N CB -0.274 38.056 38.487 -0.261 0.000 1.043 258 N HN 0.458 nan 8.380 nan 0.000 0.516 259 L N 1.540 122.685 121.223 -0.130 0.000 2.578 259 L HA 0.065 4.426 4.340 0.036 0.000 0.279 259 L C 0.361 177.289 176.870 0.097 0.000 1.227 259 L CA 0.248 55.072 54.840 -0.025 0.000 0.900 259 L CB 0.342 42.373 42.059 -0.046 0.000 1.144 259 L HN 0.148 nan 8.230 nan 0.000 0.496 260 S N 4.556 120.278 115.700 0.036 0.000 2.505 260 S HA 0.399 4.890 4.470 0.036 0.000 0.276 260 S C -0.491 174.048 174.600 -0.101 0.000 1.274 260 S CA -0.565 57.655 58.200 0.033 0.000 1.053 260 S CB 0.080 63.286 63.200 0.010 0.000 0.919 260 S HN 0.722 nan 8.310 nan 0.000 0.490 261 Q N 2.810 122.451 119.800 -0.265 0.000 2.340 261 Q HA 0.283 4.645 4.340 0.036 0.000 0.276 261 Q C 0.455 176.186 176.000 -0.448 0.000 1.048 261 Q CA -0.629 54.855 55.803 -0.531 0.000 0.832 261 Q CB 1.616 29.674 28.738 -1.132 0.000 1.373 261 Q HN 0.638 nan 8.270 nan 0.000 0.409 262 T N 0.131 114.507 114.554 -0.298 0.000 2.904 262 T HA -0.014 4.357 4.350 0.036 0.000 0.267 262 T C 0.647 175.228 174.700 -0.198 0.000 1.059 262 T CA 1.150 63.140 62.100 -0.184 0.000 1.137 262 T CB 0.174 68.967 68.868 -0.126 0.000 0.879 262 T HN 0.405 nan 8.240 nan 0.000 0.467 263 S N -0.774 114.746 115.700 -0.300 0.000 2.572 263 S HA 0.423 4.914 4.470 0.036 0.000 0.274 263 S C -0.808 173.582 174.600 -0.350 0.000 1.150 263 S CA -0.755 57.313 58.200 -0.219 0.000 0.944 263 S CB 0.735 63.861 63.200 -0.124 0.000 1.071 263 S HN 0.236 nan 8.310 nan 0.000 0.479 264 Y N 2.250 122.507 120.300 -0.072 0.000 2.490 264 Y HA 0.128 4.700 4.550 0.036 0.000 0.281 264 Y C 1.613 177.450 175.900 -0.104 0.000 1.174 264 Y CA -0.125 57.924 58.100 -0.085 0.000 1.295 264 Y CB 0.080 38.493 38.460 -0.078 0.000 1.062 264 Y HN 0.597 nan 8.280 nan 0.000 0.522 265 D N 0.613 121.005 120.400 -0.015 0.000 2.106 265 D HA -0.209 4.453 4.640 0.036 0.000 0.191 265 D C 1.613 177.860 176.300 -0.089 0.000 0.997 265 D CA 1.789 55.760 54.000 -0.049 0.000 0.834 265 D CB -0.188 40.581 40.800 -0.051 0.000 0.956 265 D HN 0.304 nan 8.370 nan 0.000 0.448 266 D N -0.002 120.336 120.400 -0.103 0.000 2.104 266 D HA -0.138 4.524 4.640 0.036 0.000 0.194 266 D C 2.205 178.419 176.300 -0.144 0.000 0.994 266 D CA 0.420 54.348 54.000 -0.120 0.000 0.830 266 D CB -0.446 40.281 40.800 -0.122 0.000 0.959 266 D HN 0.124 nan 8.370 nan 0.000 0.452 267 L N 1.052 122.193 121.223 -0.137 0.000 2.017 267 L HA -0.118 4.243 4.340 0.036 0.000 0.208 267 L C 2.226 178.951 176.870 -0.240 0.000 1.073 267 L CA 1.336 56.076 54.840 -0.166 0.000 0.745 267 L CB -0.591 41.428 42.059 -0.067 0.000 0.894 267 L HN -0.001 nan 8.230 nan 0.000 0.432 268 I N -0.703 119.751 120.570 -0.192 0.000 2.208 268 I HA -0.338 3.854 4.170 0.036 0.000 0.245 268 I C 2.739 178.649 176.117 -0.344 0.000 1.097 268 I CA 1.603 62.732 61.300 -0.284 0.000 1.363 268 I CB -0.388 37.486 38.000 -0.210 0.000 1.051 268 I HN 0.326 nan 8.210 nan 0.000 0.413 269 R N 1.245 121.593 120.500 -0.253 0.000 2.083 269 R HA -0.194 4.167 4.340 0.036 0.000 0.237 269 R C 2.363 178.526 176.300 -0.229 0.000 1.137 269 R CA 1.475 57.442 56.100 -0.222 0.000 0.951 269 R CB -0.013 30.197 30.300 -0.151 0.000 0.851 269 R HN 0.146 nan 8.270 nan 0.000 0.434 270 K N 0.094 120.355 120.400 -0.232 0.000 2.032 270 K HA -0.111 4.230 4.320 0.036 0.000 0.209 270 K C 2.123 178.548 176.600 -0.291 0.000 1.048 270 K CA 1.446 57.592 56.287 -0.235 0.000 0.927 270 K CB -0.522 31.840 32.500 -0.231 0.000 0.712 270 K HN 0.132 nan 8.250 nan 0.000 0.441 271 V N 1.349 121.038 119.914 -0.376 0.000 2.295 271 V HA -0.204 3.938 4.120 0.036 0.000 0.246 271 V C 2.558 178.491 176.094 -0.269 0.000 1.049 271 V CA 1.422 63.491 62.300 -0.385 0.000 1.024 271 V CB -0.440 31.014 31.823 -0.615 0.000 0.648 271 V HN -0.010 nan 8.190 nan 0.000 0.447 272 V N -0.101 119.587 119.914 -0.376 0.000 2.392 272 V HA -0.287 3.854 4.120 0.036 0.000 0.249 272 V C 2.390 178.386 176.094 -0.163 0.000 1.059 272 V CA 2.146 64.222 62.300 -0.373 0.000 1.051 272 V CB -0.669 30.807 31.823 -0.578 0.000 0.658 272 V HN 0.640 nan 8.190 nan 0.000 0.455 273 E N -0.550 119.549 120.200 -0.167 0.000 2.208 273 E HA -0.131 4.241 4.350 0.036 0.000 0.193 273 E C 2.206 178.710 176.600 -0.160 0.000 0.988 273 E CA 1.046 57.376 56.400 -0.117 0.000 0.828 273 E CB -0.044 29.585 29.700 -0.118 0.000 0.763 273 E HN 0.453 nan 8.360 nan 0.000 0.478 274 V N 0.082 119.829 119.914 -0.278 0.000 2.407 274 V HA -0.164 3.977 4.120 0.036 0.000 0.245 274 V C 1.524 177.328 176.094 -0.483 0.000 1.041 274 V CA 1.543 63.574 62.300 -0.447 0.000 1.040 274 V CB -0.235 31.159 31.823 -0.715 0.000 0.671 274 V HN 0.227 nan 8.190 nan 0.000 0.455 275 F N -0.591 119.325 119.950 -0.057 0.000 2.714 275 F HA 0.257 4.805 4.527 0.034 0.000 0.294 275 F C 1.161 176.965 175.800 0.006 0.000 1.120 275 F CA -0.150 57.838 58.000 -0.019 0.000 1.398 275 F CB -0.026 38.927 39.000 -0.079 0.000 1.120 275 F HN -0.068 nan 8.300 nan 0.000 0.589 276 K N 1.018 121.496 120.400 0.130 0.000 3.689 276 K HA -0.176 4.165 4.320 0.036 0.000 0.276 276 K C -2.723 173.995 176.600 0.196 0.000 0.932 276 K CA -0.162 56.212 56.287 0.145 0.000 0.758 276 K CB -1.545 31.013 32.500 0.097 0.000 1.500 276 K HN 0.190 nan 8.250 nan 0.000 0.448 277 P HA 0.053 nan 4.420 nan 0.000 0.279 277 P C 0.739 178.274 177.300 0.392 0.000 1.252 277 P CA -0.055 63.192 63.100 0.246 0.000 0.811 277 P CB 1.363 33.164 31.700 0.169 0.000 1.035 278 G N 1.651 110.634 108.800 0.305 0.000 2.453 278 G HA2 0.014 3.995 3.960 0.036 0.000 0.215 278 G HA3 0.014 3.995 3.960 0.036 0.000 0.215 278 G C 0.333 175.465 174.900 0.386 0.000 1.147 278 G CA 0.276 45.551 45.100 0.291 0.000 0.802 278 G HN 0.665 nan 8.290 nan 0.000 0.535 279 K N -1.200 119.411 120.400 0.352 0.000 2.556 279 K HA 0.655 4.997 4.320 0.036 0.000 0.274 279 K C -1.394 175.385 176.600 0.299 0.000 0.966 279 K CA -1.142 55.311 56.287 0.278 0.000 0.865 279 K CB 2.008 34.609 32.500 0.167 0.000 1.444 279 K HN 0.264 nan 8.250 nan 0.000 0.433 280 F N -1.610 118.359 119.950 0.032 0.000 2.770 280 F HA 0.642 5.190 4.527 0.034 0.000 0.313 280 F C -1.727 174.059 175.800 -0.024 0.000 1.154 280 F CA -1.141 56.840 58.000 -0.031 0.000 0.923 280 F CB 0.918 39.831 39.000 -0.145 0.000 1.301 280 F HN 0.433 nan 8.300 nan 0.000 0.449 281 V N -0.542 119.432 119.914 0.101 0.000 3.001 281 V HA 0.995 5.137 4.120 0.036 0.000 0.314 281 V C -0.657 175.411 176.094 -0.042 0.000 1.099 281 V CA -0.219 61.996 62.300 -0.142 0.000 0.989 281 V CB 1.364 33.121 31.823 -0.110 0.000 1.040 281 V HN 1.389 nan 8.190 nan 0.000 0.434 282 T N -0.326 114.069 114.554 -0.266 0.000 2.893 282 T HA 0.841 5.213 4.350 0.036 0.000 0.291 282 T C -0.295 174.160 174.700 -0.408 0.000 1.028 282 T CA -0.045 61.931 62.100 -0.206 0.000 0.995 282 T CB 1.667 70.474 68.868 -0.102 0.000 1.051 282 T HN 1.614 nan 8.240 nan 0.000 0.470 283 T N 0.515 114.844 114.554 -0.375 0.000 2.886 283 T HA 0.704 5.075 4.350 0.036 0.000 0.292 283 T C -1.192 173.242 174.700 -0.445 0.000 1.012 283 T CA -0.892 60.885 62.100 -0.539 0.000 0.982 283 T CB 1.541 70.053 68.868 -0.593 0.000 1.018 283 T HN 0.800 nan 8.240 nan 0.000 0.451 284 L N 2.924 123.725 121.223 -0.702 0.000 2.476 284 L HA 0.767 5.128 4.340 0.036 0.000 0.269 284 L C -2.054 174.576 176.870 -0.400 0.000 0.965 284 L CA -0.813 53.753 54.840 -0.457 0.000 0.845 284 L CB 1.366 43.155 42.059 -0.449 0.000 1.259 284 L HN 0.790 nan 8.230 nan 0.000 0.403 285 F N 4.466 124.381 119.950 -0.058 0.000 2.443 285 F HA 0.795 5.343 4.527 0.035 0.000 0.335 285 F C -0.194 175.711 175.800 0.175 0.000 1.104 285 F CA -0.600 57.483 58.000 0.137 0.000 1.013 285 F CB 2.181 41.166 39.000 -0.026 0.000 1.136 285 F HN 0.155 nan 8.300 nan 0.000 0.470 286 V N 3.602 123.794 119.914 0.465 0.000 2.655 286 V HA 0.274 4.416 4.120 0.036 0.000 0.301 286 V C -0.793 175.418 176.094 0.195 0.000 1.082 286 V CA -1.062 61.412 62.300 0.289 0.000 0.899 286 V CB 1.820 33.730 31.823 0.145 0.000 1.014 286 V HN 0.801 nan 8.190 nan 0.000 0.429 287 N N 4.310 122.989 118.700 -0.035 0.000 2.448 287 N HA 0.249 5.010 4.740 0.036 0.000 0.274 287 N C 0.754 176.202 175.510 -0.104 0.000 1.239 287 N CA -0.642 52.228 53.050 -0.299 0.000 0.982 287 N CB 0.600 38.673 38.487 -0.690 0.000 1.199 287 N HN 0.410 nan 8.380 nan 0.000 0.576 288 Q N -0.435 119.307 119.800 -0.098 0.000 2.181 288 Q HA -0.097 4.264 4.340 0.036 0.000 0.205 288 Q C 1.379 177.365 176.000 -0.023 0.000 0.980 288 Q CA 1.933 57.714 55.803 -0.037 0.000 0.862 288 Q CB -0.695 28.028 28.738 -0.024 0.000 0.905 288 Q HN 0.850 nan 8.270 nan 0.000 0.429 289 S N -1.190 114.491 115.700 -0.031 0.000 2.548 289 S HA 0.117 4.608 4.470 0.036 0.000 0.215 289 S C 1.005 175.607 174.600 0.003 0.000 0.976 289 S CA -0.150 58.044 58.200 -0.010 0.000 0.908 289 S CB 0.246 63.442 63.200 -0.007 0.000 0.781 289 S HN 0.132 nan 8.310 nan 0.000 0.519 290 S N 1.511 117.216 115.700 0.007 0.000 2.568 290 S HA 0.173 4.665 4.470 0.036 0.000 0.282 290 S C 1.120 175.737 174.600 0.029 0.000 1.338 290 S CA -0.460 57.760 58.200 0.034 0.000 1.045 290 S CB 0.417 63.656 63.200 0.065 0.000 0.873 290 S HN 0.238 nan 8.310 nan 0.000 0.516 291 K N 2.131 122.547 120.400 0.027 0.000 2.439 291 K HA 0.003 4.345 4.320 0.036 0.000 0.197 291 K C 0.751 177.351 176.600 0.001 0.000 1.041 291 K CA 0.216 56.505 56.287 0.005 0.000 0.970 291 K CB -1.031 31.463 32.500 -0.011 0.000 0.773 291 K HN 0.596 nan 8.250 nan 0.000 0.479 292 C N 3.691 123.012 119.300 0.036 0.000 2.289 292 C HA 0.308 4.790 4.460 0.036 0.000 0.340 292 C C 0.172 175.187 174.990 0.042 0.000 1.152 292 C CA -0.764 58.283 59.018 0.049 0.000 1.650 292 C CB -0.913 26.935 27.740 0.181 0.000 2.203 292 C HN 0.193 nan 8.230 nan 0.000 0.511 300 Q N 0.861 120.697 119.800 0.060 0.000 2.299 300 Q HA 0.335 4.696 4.340 0.036 0.000 0.246 300 Q C 0.852 176.995 176.000 0.238 0.000 0.935 300 Q CA -0.346 55.547 55.803 0.150 0.000 0.887 300 Q CB 2.597 31.478 28.738 0.239 0.000 1.223 300 Q HN 0.433 nan 8.270 nan 0.000 0.439 301 K N 1.671 122.164 120.400 0.154 0.000 2.218 301 K HA 0.101 4.442 4.320 0.036 0.000 0.214 301 K C -0.317 176.371 176.600 0.146 0.000 1.033 301 K CA 0.116 56.501 56.287 0.163 0.000 0.949 301 K CB 0.640 33.185 32.500 0.076 0.000 0.993 301 K HN 0.630 nan 8.250 nan 0.000 0.464 302 I N 3.182 123.750 120.570 -0.003 0.000 8.192 302 I HA -0.201 3.990 4.170 0.036 0.000 0.126 302 I C -0.990 175.186 176.117 0.099 0.000 1.847 302 I CA 0.782 62.040 61.300 -0.071 0.000 2.049 302 I CB -1.425 36.320 38.000 -0.424 0.000 3.776 302 I HN 0.475 nan 8.210 nan 0.000 0.173 303 E N 5.109 125.361 120.200 0.088 0.000 2.415 303 E HA 0.323 4.694 4.350 0.036 0.000 0.263 303 E C 1.325 178.005 176.600 0.133 0.000 0.995 303 E CA 0.805 57.259 56.400 0.090 0.000 0.915 303 E CB 0.367 30.088 29.700 0.036 0.000 0.951 303 E HN 0.943 nan 8.360 nan 0.000 0.449 304 G N 2.622 111.442 108.800 0.034 0.000 2.195 304 G HA2 -0.270 3.711 3.960 0.036 0.000 0.246 304 G HA3 -0.270 3.711 3.960 0.036 0.000 0.246 304 G C -0.238 174.434 174.900 -0.380 0.000 0.984 304 G CA -0.387 44.611 45.100 -0.170 0.000 0.633 304 G HN 0.411 nan 8.290 nan 0.000 0.525 305 F N 0.358 120.339 119.950 0.051 0.000 2.563 305 F HA 0.659 5.206 4.527 0.034 0.000 0.316 305 F C 0.242 176.134 175.800 0.153 0.000 1.076 305 F CA -1.013 57.047 58.000 0.100 0.000 0.921 305 F CB 2.038 41.097 39.000 0.098 0.000 1.209 305 F HN 0.027 nan 8.300 nan 0.000 0.462 306 K N 2.634 123.218 120.400 0.305 0.000 2.211 306 K HA 0.408 4.750 4.320 0.036 0.000 0.275 306 K C -0.348 176.319 176.600 0.111 0.000 1.024 306 K CA -0.719 55.670 56.287 0.170 0.000 0.887 306 K CB 1.022 33.565 32.500 0.071 0.000 1.084 306 K HN 0.734 nan 8.250 nan 0.000 0.463 307 R N 5.587 126.065 120.500 -0.037 0.000 2.296 307 R HA 0.100 4.461 4.340 0.036 0.000 0.323 307 R C 0.585 176.687 176.300 -0.330 0.000 1.067 307 R CA -0.073 55.739 56.100 -0.480 0.000 0.946 307 R CB 0.334 30.337 30.300 -0.495 0.000 0.991 307 R HN 0.797 nan 8.270 nan 0.000 0.448 308 L N 2.457 123.461 121.223 -0.365 0.000 2.102 308 L HA 0.130 4.491 4.340 0.036 0.000 0.202 308 L C 0.363 177.124 176.870 -0.182 0.000 1.076 308 L CA 0.933 55.652 54.840 -0.203 0.000 0.761 308 L CB 0.001 41.973 42.059 -0.146 0.000 0.921 308 L HN 0.616 nan 8.230 nan 0.000 0.444 309 D N -2.164 118.084 120.400 -0.253 0.000 2.570 309 D HA 0.364 5.025 4.640 0.036 0.000 0.244 309 D C -1.577 174.583 176.300 -0.233 0.000 1.178 309 D CA -0.231 53.684 54.000 -0.141 0.000 0.881 309 D CB 3.219 44.050 40.800 0.052 0.000 1.453 309 D HN -0.122 nan 8.370 nan 0.000 0.447 310 C N 1.617 120.854 119.300 -0.106 0.000 2.968 310 C HA 0.304 4.785 4.460 0.036 0.000 0.389 310 C C -1.492 173.490 174.990 -0.013 0.000 1.068 310 C CA -0.240 58.705 59.018 -0.122 0.000 1.272 310 C CB 0.260 27.896 27.740 -0.173 0.000 1.711 310 C HN 0.502 nan 8.230 nan 0.000 0.501 311 Q N 3.009 122.854 119.800 0.075 0.000 2.377 311 Q HA 0.715 5.076 4.340 0.036 0.000 0.271 311 Q C -0.620 175.401 176.000 0.036 0.000 1.077 311 Q CA -0.434 55.419 55.803 0.083 0.000 0.820 311 Q CB 2.605 31.436 28.738 0.155 0.000 1.347 311 Q HN 0.734 nan 8.270 nan 0.000 0.444 312 S N 0.186 115.891 115.700 0.008 0.000 2.600 312 S HA 0.927 5.418 4.470 0.036 0.000 0.300 312 S C -1.350 173.231 174.600 -0.033 0.000 1.087 312 S CA -0.649 57.529 58.200 -0.035 0.000 0.965 312 S CB 1.869 65.026 63.200 -0.070 0.000 1.089 312 S HN 0.687 nan 8.310 nan 0.000 0.496 313 A N 1.760 124.514 122.820 -0.110 0.000 2.604 313 A HA 0.753 5.094 4.320 0.036 0.000 0.295 313 A C -1.580 175.697 177.584 -0.513 0.000 1.067 313 A CA -0.682 51.144 52.037 -0.352 0.000 0.683 313 A CB 1.143 19.793 19.000 -0.583 0.000 1.281 313 A HN 0.703 nan 8.150 nan 0.000 0.407 314 M N 2.280 121.577 119.600 -0.505 0.000 2.125 314 M HA 0.545 5.047 4.480 0.036 0.000 0.321 314 M C -1.323 174.774 176.300 -0.338 0.000 0.983 314 M CA -0.060 55.048 55.300 -0.321 0.000 0.934 314 M CB 1.023 33.559 32.600 -0.106 0.000 1.542 314 M HN 0.668 nan 8.290 nan 0.000 0.424 315 F N 0.546 120.585 119.950 0.148 0.000 2.561 315 F HA 0.461 5.009 4.527 0.035 0.000 0.384 315 F C 1.647 177.578 175.800 0.218 0.000 1.131 315 F CA -0.903 57.204 58.000 0.179 0.000 1.133 315 F CB -0.144 39.020 39.000 0.273 0.000 1.506 315 F HN 0.477 nan 8.300 nan 0.000 0.499 316 N N 0.479 119.465 118.700 0.477 0.000 2.027 316 N HA -0.213 4.549 4.740 0.036 0.000 0.200 316 N C 0.818 176.508 175.510 0.300 0.000 1.042 316 N CA 2.365 55.618 53.050 0.339 0.000 0.871 316 N CB -0.230 38.456 38.487 0.332 0.000 1.063 316 N HN 0.527 nan 8.380 nan 0.000 0.438 317 D N -2.649 117.979 120.400 0.379 0.000 2.480 317 D HA 0.056 4.717 4.640 0.036 0.000 0.243 317 D C -0.295 176.093 176.300 0.147 0.000 1.120 317 D CA -0.040 54.078 54.000 0.197 0.000 0.835 317 D CB 0.635 41.488 40.800 0.089 0.000 1.204 317 D HN 0.171 nan 8.370 nan 0.000 0.513 318 Y N 1.635 122.144 120.300 0.349 0.000 2.352 318 Y HA 0.319 4.891 4.550 0.036 0.000 0.326 318 Y C 0.574 176.635 175.900 0.269 0.000 1.166 318 Y CA -0.410 57.909 58.100 0.365 0.000 1.182 318 Y CB 0.833 39.647 38.460 0.590 0.000 1.216 318 Y HN -0.334 nan 8.280 nan 0.000 0.474 319 N N 1.616 120.504 118.700 0.314 0.000 2.456 319 N HA 0.499 5.260 4.740 0.036 0.000 0.296 319 N C -1.722 173.864 175.510 0.126 0.000 1.102 319 N CA -0.616 52.502 53.050 0.114 0.000 0.924 319 N CB 1.379 39.892 38.487 0.044 0.000 1.186 319 N HN 0.456 nan 8.380 nan 0.000 0.492 320 F N 1.764 121.576 119.950 -0.230 0.000 2.588 320 F HA 0.680 5.228 4.527 0.035 0.000 0.314 320 F C -1.470 174.162 175.800 -0.281 0.000 1.069 320 F CA -0.630 57.163 58.000 -0.345 0.000 0.931 320 F CB 1.300 40.034 39.000 -0.445 0.000 1.260 320 F HN 0.116 nan 8.300 nan 0.000 0.465 321 V N 5.729 124.825 119.914 -1.363 0.000 2.668 321 V HA 0.369 4.510 4.120 0.036 0.000 0.304 321 V C -1.396 173.967 176.094 -1.218 0.000 1.071 321 V CA -0.794 60.946 62.300 -0.933 0.000 0.894 321 V CB 1.635 33.158 31.823 -0.501 0.000 1.008 321 V HN 0.682 nan 8.190 nan 0.000 0.425 322 F N 3.620 123.103 119.950 -0.779 0.000 2.458 322 F HA 0.843 5.391 4.527 0.034 0.000 0.336 322 F C -0.019 175.596 175.800 -0.309 0.000 1.114 322 F CA 0.158 57.869 58.000 -0.482 0.000 0.987 322 F CB 2.023 40.975 39.000 -0.079 0.000 1.130 322 F HN 0.512 nan 8.300 nan 0.000 0.458 323 T N 3.679 117.569 114.554 -1.108 0.000 2.912 323 T HA 0.469 4.840 4.350 0.036 0.000 0.299 323 T C -1.282 172.743 174.700 -1.125 0.000 1.052 323 T CA -0.857 60.707 62.100 -0.893 0.000 0.996 323 T CB 1.606 70.207 68.868 -0.446 0.000 1.070 323 T HN 0.575 nan 8.240 nan 0.000 0.465 324 S N 1.489 116.612 115.700 -0.962 0.000 2.521 324 S HA 0.850 5.342 4.470 0.036 0.000 0.295 324 S C -1.604 172.481 174.600 -0.858 0.000 1.098 324 S CA -0.612 57.160 58.200 -0.713 0.000 0.999 324 S CB 0.303 63.294 63.200 -0.349 0.000 1.034 324 S HN 0.476 nan 8.310 nan 0.000 0.483 325 F N 1.692 121.254 119.950 -0.647 0.000 2.603 325 F HA 0.864 5.411 4.527 0.034 0.000 0.317 325 F C 0.221 175.824 175.800 -0.328 0.000 1.066 325 F CA -0.655 56.996 58.000 -0.582 0.000 0.941 325 F CB 2.293 40.641 39.000 -1.087 0.000 1.291 325 F HN 0.726 nan 8.300 nan 0.000 0.472 326 A N 1.857 124.782 122.820 0.175 0.000 2.517 326 A HA 0.538 4.880 4.320 0.036 0.000 0.297 326 A C -1.214 176.549 177.584 0.299 0.000 1.050 326 A CA -0.913 51.261 52.037 0.227 0.000 0.694 326 A CB 1.591 20.649 19.000 0.097 0.000 1.277 326 A HN 0.735 nan 8.150 nan 0.000 0.400 327 K N 1.869 122.420 120.400 0.252 0.000 2.355 327 K HA 0.332 4.673 4.320 0.036 0.000 0.270 327 K C -0.121 176.452 176.600 -0.046 0.000 1.003 327 K CA 0.290 56.529 56.287 -0.080 0.000 0.957 327 K CB 0.176 32.578 32.500 -0.164 0.000 0.939 327 K HN 0.757 nan 8.250 nan 0.000 0.482 328 K N 0.000 120.339 120.400 -0.102 0.000 2.780 328 K HA 0.000 4.341 4.320 0.036 0.000 0.191 328 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 328 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543