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 3dz7_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXXXPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSKCXXXXXX XXXIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAK 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 0.000 174.474 174.600 -0.209 0.000 1.055 69 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 69 S CB 0.000 63.202 63.200 0.003 0.000 0.593 70 M N 2.153 121.521 119.600 -0.387 0.000 2.271 70 M HA 0.660 5.161 4.480 0.035 0.000 0.285 70 M C -2.342 173.618 176.300 -0.567 0.000 1.059 70 M CA -0.386 54.683 55.300 -0.386 0.000 0.940 70 M CB 1.026 33.478 32.600 -0.245 0.000 1.636 70 M HN 0.624 nan 8.290 nan 0.000 0.460 71 F N 4.098 123.831 119.950 -0.362 0.000 2.467 71 F HA 0.663 5.211 4.527 0.035 0.000 0.336 71 F C -0.604 175.060 175.800 -0.227 0.000 1.123 71 F CA -0.736 57.089 58.000 -0.291 0.000 0.964 71 F CB 2.073 40.816 39.000 -0.429 0.000 1.136 71 F HN 0.196 nan 8.300 nan 0.000 0.447 72 V N 3.073 123.036 119.914 0.081 0.000 2.407 72 V HA 0.577 4.718 4.120 0.035 0.000 0.291 72 V C -0.324 175.852 176.094 0.137 0.000 1.018 72 V CA -0.588 61.801 62.300 0.148 0.000 0.842 72 V CB 1.311 33.238 31.823 0.173 0.000 0.996 72 V HN 0.858 nan 8.190 nan 0.000 0.426 73 S N 3.790 119.575 115.700 0.141 0.000 2.823 73 S HA 0.520 5.011 4.470 0.035 0.000 0.316 73 S C 1.028 175.716 174.600 0.148 0.000 1.116 73 S CA -0.574 57.702 58.200 0.125 0.000 0.911 73 S CB 1.769 65.029 63.200 0.102 0.000 1.276 73 S HN 0.544 nan 8.310 nan 0.000 0.565 74 K N 0.912 121.397 120.400 0.141 0.000 2.034 74 K HA -0.147 4.194 4.320 0.035 0.000 0.214 74 K C 1.668 178.410 176.600 0.236 0.000 1.051 74 K CA 1.975 58.371 56.287 0.182 0.000 0.931 74 K CB -0.188 32.407 32.500 0.157 0.000 0.715 74 K HN 0.742 nan 8.250 nan 0.000 0.446 75 R N -0.978 119.594 120.500 0.121 0.000 2.549 75 R HA 0.215 4.576 4.340 0.035 0.000 0.361 75 R C -0.011 176.253 176.300 -0.060 0.000 0.969 75 R CA -0.396 55.666 56.100 -0.063 0.000 1.158 75 R CB 0.420 30.630 30.300 -0.150 0.000 1.456 75 R HN -0.098 nan 8.270 nan 0.000 0.540 76 R N 1.003 121.536 120.500 0.055 0.000 2.534 76 R HA 0.370 4.731 4.340 0.035 0.000 0.301 76 R C -1.870 174.527 176.300 0.161 0.000 0.961 76 R CA -0.591 55.557 56.100 0.080 0.000 0.871 76 R CB 1.448 31.780 30.300 0.053 0.000 1.170 76 R HN 0.048 nan 8.270 nan 0.000 0.446 77 F N 5.881 125.839 119.950 0.012 0.000 2.507 77 F HA 0.564 5.112 4.527 0.036 0.000 0.325 77 F C -1.238 174.572 175.800 0.016 0.000 1.116 77 F CA -0.769 57.249 58.000 0.030 0.000 0.930 77 F CB 1.118 40.149 39.000 0.052 0.000 1.146 77 F HN 0.355 nan 8.300 nan 0.000 0.447 78 I N 7.370 127.554 120.570 -0.643 0.000 2.466 78 I HA 0.402 4.593 4.170 0.035 0.000 0.289 78 I C -1.696 174.014 176.117 -0.679 0.000 1.026 78 I CA -1.029 59.984 61.300 -0.478 0.000 1.078 78 I CB 2.022 39.847 38.000 -0.291 0.000 1.249 78 I HN 0.452 nan 8.210 nan 0.000 0.429 79 L N 7.496 128.452 121.223 -0.445 0.000 2.406 79 L HA 0.525 4.886 4.340 0.035 0.000 0.272 79 L C -1.070 175.752 176.870 -0.081 0.000 0.980 79 L CA -0.345 54.328 54.840 -0.278 0.000 0.831 79 L CB 1.533 43.520 42.059 -0.119 0.000 1.253 79 L HN 0.521 nan 8.230 nan 0.000 0.406 80 K N 3.212 123.572 120.400 -0.067 0.000 2.463 80 K HA 0.768 5.109 4.320 0.035 0.000 0.255 80 K C -1.179 175.368 176.600 -0.089 0.000 0.942 80 K CA -0.295 55.969 56.287 -0.038 0.000 0.814 80 K CB 1.355 33.857 32.500 0.003 0.000 1.122 80 K HN 0.795 nan 8.250 nan 0.000 0.425 81 T N -0.132 114.380 114.554 -0.069 0.000 2.906 81 T HA 0.662 5.033 4.350 0.035 0.000 0.295 81 T C 0.302 174.942 174.700 -0.099 0.000 1.075 81 T CA -0.841 61.198 62.100 -0.103 0.000 1.005 81 T CB 0.914 69.737 68.868 -0.074 0.000 1.136 81 T HN 0.785 nan 8.240 nan 0.000 0.498 82 C N -0.046 119.176 119.300 -0.130 0.000 3.459 82 C HA 1.055 5.536 4.460 0.035 0.000 0.358 82 C C 1.696 176.593 174.990 -0.156 0.000 2.992 82 C CA 0.168 59.114 59.018 -0.121 0.000 1.568 82 C CB 0.420 28.091 27.740 -0.114 0.000 3.388 82 C HN 1.924 nan 8.230 nan 0.000 0.515 83 G N 0.997 109.692 108.800 -0.175 0.000 2.583 83 G HA2 -0.197 3.784 3.960 0.035 0.000 0.292 83 G HA3 -0.197 3.784 3.960 0.035 0.000 0.292 83 G C 0.536 175.296 174.900 -0.234 0.000 1.203 83 G CA 1.916 46.900 45.100 -0.194 0.000 0.987 83 G HN 2.240 nan 8.290 nan 0.000 0.554 84 T N -1.122 113.318 114.554 -0.190 0.000 3.176 84 T HA 0.491 4.862 4.350 0.035 0.000 0.263 84 T C 1.009 175.619 174.700 -0.150 0.000 1.021 84 T CA 1.112 63.101 62.100 -0.186 0.000 0.905 84 T CB -0.468 68.316 68.868 -0.139 0.000 1.057 84 T HN 1.645 nan 8.240 nan 0.000 0.558 85 T N 1.391 115.854 114.554 -0.152 0.000 2.946 85 T HA 0.324 4.695 4.350 0.035 0.000 0.311 85 T C 0.353 174.973 174.700 -0.134 0.000 1.063 85 T CA -0.514 61.515 62.100 -0.118 0.000 1.139 85 T CB 0.303 69.107 68.868 -0.107 0.000 0.994 85 T HN 0.361 nan 8.240 nan 0.000 0.547 86 L N 3.719 124.909 121.223 -0.055 0.000 2.657 86 L HA 0.243 4.605 4.340 0.035 0.000 0.239 86 L C 1.549 178.450 176.870 0.051 0.000 1.215 86 L CA -0.615 54.241 54.840 0.027 0.000 1.161 86 L CB 0.151 42.224 42.059 0.024 0.000 1.436 86 L HN 0.636 nan 8.230 nan 0.000 0.414 87 L N 1.601 122.828 121.223 0.007 0.000 2.051 87 L HA -0.238 4.123 4.340 0.035 0.000 0.214 87 L C 2.048 178.991 176.870 0.122 0.000 1.076 87 L CA 2.056 56.943 54.840 0.078 0.000 0.758 87 L CB -0.241 41.871 42.059 0.089 0.000 0.890 87 L HN 0.506 nan 8.230 nan 0.000 0.433 88 L N -0.944 120.358 121.223 0.130 0.000 2.456 88 L HA -0.171 4.190 4.340 0.035 0.000 0.224 88 L C 2.233 179.059 176.870 -0.073 0.000 1.148 88 L CA 0.798 55.566 54.840 -0.120 0.000 0.825 88 L CB -0.434 41.268 42.059 -0.595 0.000 0.937 88 L HN 0.291 nan 8.230 nan 0.000 0.450 89 K N -0.225 120.143 120.400 -0.053 0.000 2.486 89 K HA 0.005 4.346 4.320 0.035 0.000 0.194 89 K C 1.820 178.475 176.600 0.092 0.000 1.033 89 K CA 0.700 57.016 56.287 0.048 0.000 1.004 89 K CB 0.130 32.642 32.500 0.019 0.000 0.798 89 K HN 0.252 nan 8.250 nan 0.000 0.495 90 A N 0.618 123.498 122.820 0.100 0.000 2.147 90 A HA -0.005 4.337 4.320 0.035 0.000 0.211 90 A C 1.803 179.455 177.584 0.114 0.000 1.160 90 A CA 0.181 52.281 52.037 0.105 0.000 0.781 90 A CB -0.059 19.022 19.000 0.134 0.000 0.842 90 A HN 0.161 nan 8.150 nan 0.000 0.475 91 L N 0.231 121.549 121.223 0.158 0.000 1.955 91 L HA -0.134 4.227 4.340 0.035 0.000 0.213 91 L C 2.390 179.319 176.870 0.099 0.000 1.072 91 L CA 2.235 57.183 54.840 0.181 0.000 0.755 91 L CB -0.802 41.413 42.059 0.261 0.000 0.888 91 L HN 0.165 nan 8.230 nan 0.000 0.432 92 V N 0.277 120.222 119.914 0.052 0.000 2.282 92 V HA -0.230 3.911 4.120 0.035 0.000 0.249 92 V C -0.006 176.093 176.094 0.009 0.000 1.057 92 V CA 2.359 64.653 62.300 -0.010 0.000 1.032 92 V CB -1.949 29.845 31.823 -0.048 0.000 0.645 92 V HN 0.378 nan 8.190 nan 0.000 0.447 93 P HA -0.136 nan 4.420 nan 0.000 0.217 93 P C 1.916 179.218 177.300 0.002 0.000 1.150 93 P CA 1.072 64.183 63.100 0.018 0.000 0.832 93 P CB -0.071 31.645 31.700 0.026 0.000 0.787 94 L N -0.752 120.458 121.223 -0.021 0.000 2.017 94 L HA -0.150 4.211 4.340 0.035 0.000 0.208 94 L C 2.081 178.926 176.870 -0.042 0.000 1.073 94 L CA 1.858 56.633 54.840 -0.108 0.000 0.745 94 L CB -1.330 40.616 42.059 -0.188 0.000 0.894 94 L HN -0.129 nan 8.230 nan 0.000 0.432 95 L N -0.488 120.749 121.223 0.023 0.000 2.131 95 L HA -0.218 4.143 4.340 0.035 0.000 0.210 95 L C 2.649 179.555 176.870 0.060 0.000 1.092 95 L CA 1.634 56.513 54.840 0.065 0.000 0.759 95 L CB -0.676 41.431 42.059 0.079 0.000 0.903 95 L HN 0.357 nan 8.230 nan 0.000 0.435 96 K N 0.763 121.186 120.400 0.038 0.000 2.057 96 K HA -0.129 4.213 4.320 0.035 0.000 0.206 96 K C 2.163 178.804 176.600 0.069 0.000 1.050 96 K CA 1.035 57.345 56.287 0.039 0.000 0.935 96 K CB -0.003 32.511 32.500 0.023 0.000 0.715 96 K HN 0.201 nan 8.250 nan 0.000 0.439 97 L N 0.478 121.754 121.223 0.088 0.000 2.046 97 L HA -0.143 4.218 4.340 0.035 0.000 0.208 97 L C 2.600 179.586 176.870 0.194 0.000 1.077 97 L CA 1.202 56.150 54.840 0.180 0.000 0.747 97 L CB -0.540 41.580 42.059 0.102 0.000 0.896 97 L HN 0.281 nan 8.230 nan 0.000 0.432 98 A N -0.085 122.816 122.820 0.135 0.000 1.933 98 A HA -0.223 4.119 4.320 0.035 0.000 0.218 98 A C 2.480 180.177 177.584 0.188 0.000 1.175 98 A CA 1.640 53.805 52.037 0.213 0.000 0.628 98 A CB -0.510 18.634 19.000 0.239 0.000 0.814 98 A HN 0.359 nan 8.150 nan 0.000 0.444 99 R N -0.378 120.198 120.500 0.126 0.000 2.055 99 R HA -0.117 4.244 4.340 0.035 0.000 0.226 99 R C 1.344 177.647 176.300 0.004 0.000 1.135 99 R CA 1.673 57.814 56.100 0.068 0.000 0.959 99 R CB -0.414 29.919 30.300 0.054 0.000 0.854 99 R HN 0.385 nan 8.270 nan 0.000 0.431 100 D N -0.272 120.122 120.400 -0.011 0.000 2.097 100 D HA -0.172 4.490 4.640 0.035 0.000 0.195 100 D C 1.720 177.896 176.300 -0.206 0.000 0.989 100 D CA 1.557 55.479 54.000 -0.131 0.000 0.827 100 D CB -0.325 40.356 40.800 -0.197 0.000 0.966 100 D HN 0.350 nan 8.370 nan 0.000 0.456 101 Y N 0.090 120.370 120.300 -0.033 0.000 2.389 101 Y HA 0.099 4.670 4.550 0.036 0.000 0.292 101 Y C 2.372 178.218 175.900 -0.091 0.000 1.117 101 Y CA 0.691 58.764 58.100 -0.044 0.000 1.195 101 Y CB 0.401 38.849 38.460 -0.020 0.000 1.076 101 Y HN -0.140 nan 8.280 nan 0.000 0.548 102 S N -1.727 113.983 115.700 0.017 0.000 2.512 102 S HA 0.255 4.746 4.470 0.035 0.000 0.216 102 S C 1.625 175.928 174.600 -0.495 0.000 1.006 102 S CA 0.522 58.569 58.200 -0.256 0.000 0.915 102 S CB 0.615 63.637 63.200 -0.297 0.000 0.824 102 S HN 0.601 nan 8.310 nan 0.000 0.497 103 G N 1.487 110.125 108.800 -0.271 0.000 2.159 103 G HA2 -0.262 3.719 3.960 0.035 0.000 0.256 103 G HA3 -0.262 3.719 3.960 0.035 0.000 0.256 103 G C -0.032 174.777 174.900 -0.152 0.000 0.977 103 G CA -0.382 44.590 45.100 -0.214 0.000 0.652 103 G HN 0.506 nan 8.290 nan 0.000 0.531 104 F N 1.652 121.625 119.950 0.039 0.000 2.444 104 F HA 0.405 4.954 4.527 0.035 0.000 0.360 104 F C 1.260 177.082 175.800 0.037 0.000 1.106 104 F CA -0.180 57.844 58.000 0.039 0.000 1.170 104 F CB 0.991 40.022 39.000 0.051 0.000 1.113 104 F HN 0.190 nan 8.300 nan 0.000 0.521 105 D N -0.482 120.049 120.400 0.218 0.000 2.398 105 D HA 0.090 4.752 4.640 0.035 0.000 0.210 105 D C 0.048 176.419 176.300 0.117 0.000 1.094 105 D CA -0.043 54.036 54.000 0.132 0.000 0.839 105 D CB 0.154 41.004 40.800 0.083 0.000 0.963 105 D HN 0.291 nan 8.370 nan 0.000 0.506 106 S N -0.814 114.958 115.700 0.121 0.000 2.618 106 S HA 0.655 5.146 4.470 0.035 0.000 0.277 106 S C -0.906 173.712 174.600 0.029 0.000 1.138 106 S CA -1.067 57.173 58.200 0.067 0.000 0.844 106 S CB 1.356 64.563 63.200 0.011 0.000 1.127 106 S HN 0.083 nan 8.310 nan 0.000 0.474 107 I N 1.708 122.279 120.570 0.003 0.000 2.378 107 I HA 0.367 4.558 4.170 0.035 0.000 0.291 107 I C 1.257 177.232 176.117 -0.237 0.000 0.992 107 I CA -0.522 60.770 61.300 -0.012 0.000 1.154 107 I CB 1.904 39.993 38.000 0.148 0.000 1.315 107 I HN 0.902 nan 8.210 nan 0.000 0.448 108 Q N 3.408 123.101 119.800 -0.179 0.000 2.123 108 Q HA 0.103 4.464 4.340 0.035 0.000 0.196 108 Q C -0.129 175.809 176.000 -0.103 0.000 0.958 108 Q CA 0.872 56.539 55.803 -0.226 0.000 0.841 108 Q CB 0.592 29.267 28.738 -0.106 0.000 0.915 108 Q HN 0.725 nan 8.270 nan 0.000 0.455 109 S N -0.829 114.890 115.700 0.032 0.000 2.541 109 S HA 0.541 5.032 4.470 0.035 0.000 0.271 109 S C -1.845 172.743 174.600 -0.020 0.000 1.133 109 S CA -0.679 57.543 58.200 0.037 0.000 0.876 109 S CB 1.673 64.984 63.200 0.185 0.000 1.105 109 S HN 0.320 nan 8.310 nan 0.000 0.470 110 F N 2.648 122.272 119.950 -0.544 0.000 2.573 110 F HA 0.750 5.298 4.527 0.036 0.000 0.316 110 F C -2.309 173.035 175.800 -0.760 0.000 1.148 110 F CA -0.713 57.030 58.000 -0.428 0.000 0.940 110 F CB 0.910 39.715 39.000 -0.325 0.000 1.214 110 F HN 0.544 nan 8.300 nan 0.000 0.448 111 F N 6.686 126.289 119.950 -0.578 0.000 2.562 111 F HA 0.372 4.920 4.527 0.035 0.000 0.319 111 F C -1.569 173.991 175.800 -0.399 0.000 1.154 111 F CA -1.012 56.764 58.000 -0.373 0.000 0.931 111 F CB 1.554 40.321 39.000 -0.388 0.000 1.198 111 F HN 0.421 nan 8.300 nan 0.000 0.444 112 Y N 3.201 123.471 120.300 -0.050 0.000 2.350 112 Y HA 0.726 5.298 4.550 0.035 0.000 0.338 112 Y C -0.650 175.266 175.900 0.027 0.000 0.961 112 Y CA -0.839 57.268 58.100 0.012 0.000 1.100 112 Y CB 1.592 40.171 38.460 0.198 0.000 1.179 112 Y HN 0.644 nan 8.280 nan 0.000 0.454 113 S N 6.051 121.254 115.700 -0.829 0.000 2.596 113 S HA 0.966 5.457 4.470 0.035 0.000 0.270 113 S C -1.370 172.784 174.600 -0.744 0.000 1.155 113 S CA -1.163 56.538 58.200 -0.832 0.000 0.827 113 S CB 2.783 65.606 63.200 -0.630 0.000 1.130 113 S HN 1.037 nan 8.310 nan 0.000 0.467 114 R N -0.043 120.006 120.500 -0.751 0.000 2.753 114 R HA 0.516 4.877 4.340 0.035 0.000 0.272 114 R C -1.623 174.470 176.300 -0.344 0.000 1.034 114 R CA -1.096 54.767 56.100 -0.395 0.000 0.869 114 R CB 1.000 31.063 30.300 -0.395 0.000 1.264 114 R HN 0.746 nan 8.270 nan 0.000 0.481 115 K N 1.171 121.549 120.400 -0.037 0.000 2.102 115 K HA 0.157 4.498 4.320 0.035 0.000 0.244 115 K C -0.419 176.068 176.600 -0.188 0.000 1.021 115 K CA -0.406 55.914 56.287 0.056 0.000 0.913 115 K CB 0.600 33.239 32.500 0.231 0.000 1.062 115 K HN 0.775 nan 8.250 nan 0.000 0.485 116 N N 0.219 118.838 118.700 -0.136 0.000 2.479 116 N HA 0.026 4.788 4.740 0.035 0.000 0.257 116 N C -0.811 174.638 175.510 -0.102 0.000 1.232 116 N CA -0.250 52.737 53.050 -0.105 0.000 0.920 116 N CB 0.325 38.810 38.487 -0.004 0.000 1.105 116 N HN 0.226 nan 8.380 nan 0.000 0.444 117 F N 0.384 120.372 119.950 0.063 0.000 2.380 117 F HA 0.208 4.756 4.527 0.035 0.000 0.325 117 F C 1.835 177.624 175.800 -0.019 0.000 1.136 117 F CA -0.907 57.085 58.000 -0.013 0.000 1.171 117 F CB 0.799 39.785 39.000 -0.025 0.000 1.230 117 F HN 0.442 nan 8.300 nan 0.000 0.554 118 M N 0.264 119.964 119.600 0.165 0.000 2.236 118 M HA -0.031 4.470 4.480 0.035 0.000 0.266 118 M C 0.239 176.534 176.300 -0.008 0.000 1.070 118 M CA 1.627 56.965 55.300 0.062 0.000 1.137 118 M CB 0.024 32.639 32.600 0.026 0.000 1.378 118 M HN 0.303 nan 8.290 nan 0.000 0.426 119 K N -0.525 119.822 120.400 -0.088 0.000 2.753 119 K HA 0.246 4.587 4.320 0.035 0.000 0.185 119 K C -2.120 174.394 176.600 -0.143 0.000 1.071 119 K CA -1.411 54.734 56.287 -0.237 0.000 0.999 119 K CB 0.967 33.066 32.500 -0.669 0.000 1.244 119 K HN -0.206 nan 8.250 nan 0.000 0.594 120 P HA -0.246 nan 4.420 nan 0.000 0.216 120 P C 1.024 178.368 177.300 0.074 0.000 1.153 120 P CA 1.273 64.461 63.100 0.146 0.000 0.858 120 P CB 0.285 32.103 31.700 0.197 0.000 0.789 121 S N -1.950 113.793 115.700 0.071 0.000 2.469 121 S HA -0.208 4.284 4.470 0.035 0.000 0.238 121 S C 1.756 176.450 174.600 0.157 0.000 0.998 121 S CA 0.978 59.244 58.200 0.110 0.000 0.957 121 S CB -1.602 61.671 63.200 0.120 0.000 0.764 121 S HN 0.373 nan 8.310 nan 0.000 0.514 122 H N 0.579 119.603 119.070 -0.077 0.000 2.529 122 H HA 0.168 4.743 4.556 0.032 0.000 0.277 122 H C 0.664 175.907 175.328 -0.142 0.000 0.999 122 H CA 0.273 56.253 56.048 -0.113 0.000 1.256 122 H CB 0.178 29.849 29.762 -0.153 0.000 1.402 122 H HN 0.446 nan 8.280 nan 0.000 0.566 123 Q N 0.728 120.501 119.800 -0.044 0.000 2.443 123 Q HA 0.229 4.590 4.340 0.035 0.000 0.232 123 Q C 0.556 176.548 176.000 -0.014 0.000 1.026 123 Q CA -0.078 55.664 55.803 -0.103 0.000 0.924 123 Q CB 1.263 29.906 28.738 -0.159 0.000 1.256 123 Q HN 0.329 nan 8.270 nan 0.000 0.519 124 G N -0.245 108.555 108.800 -0.000 0.000 2.489 124 G HA2 0.329 4.311 3.960 0.035 0.000 0.327 124 G HA3 0.329 4.311 3.960 0.035 0.000 0.327 124 G C -1.344 173.593 174.900 0.062 0.000 1.189 124 G CA -0.574 44.549 45.100 0.039 0.000 0.962 124 G HN 0.513 nan 8.290 nan 0.000 0.486 125 Y N 1.851 122.127 120.300 -0.040 0.000 2.702 125 Y HA 0.260 4.831 4.550 0.035 0.000 0.336 125 Y C -1.314 174.477 175.900 -0.181 0.000 1.235 125 Y CA -1.072 56.971 58.100 -0.095 0.000 1.492 125 Y CB 1.282 39.701 38.460 -0.068 0.000 1.308 125 Y HN 0.290 nan 8.280 nan 0.000 0.589 126 P HA 0.086 nan 4.420 nan 0.000 0.243 126 P C -0.593 176.193 177.300 -0.857 0.000 1.672 126 P CA 0.533 62.762 63.100 -1.453 0.000 1.000 126 P CB 0.084 30.669 31.700 -1.858 0.000 1.562 127 H N -0.175 118.735 119.070 -0.265 0.000 2.487 127 H HA 0.303 4.880 4.556 0.036 0.000 0.290 127 H C 1.350 176.722 175.328 0.073 0.000 1.081 127 H CA -0.177 55.843 56.048 -0.047 0.000 1.116 127 H CB 0.403 30.172 29.762 0.011 0.000 1.560 127 H HN 0.194 nan 8.280 nan 0.000 0.548 128 R N 1.093 121.654 120.500 0.102 0.000 2.193 128 R HA -0.035 4.326 4.340 0.035 0.000 0.213 128 R C -0.172 176.213 176.300 0.141 0.000 1.055 128 R CA 0.774 56.947 56.100 0.122 0.000 0.995 128 R CB 0.168 30.523 30.300 0.092 0.000 0.893 128 R HN 0.457 nan 8.270 nan 0.000 0.459 129 N N -3.415 115.351 118.700 0.110 0.000 3.265 129 N HA -0.056 4.705 4.740 0.035 0.000 0.235 129 N C -0.327 175.197 175.510 0.023 0.000 1.343 129 N CA -0.704 52.389 53.050 0.071 0.000 0.904 129 N CB -0.095 38.422 38.487 0.049 0.000 1.492 129 N HN -0.269 nan 8.380 nan 0.000 0.504 130 F N 0.622 120.386 119.950 -0.312 0.000 2.202 130 F HA -0.096 4.453 4.527 0.036 0.000 0.301 130 F C 2.318 177.997 175.800 -0.201 0.000 1.082 130 F CA 1.860 59.620 58.000 -0.400 0.000 1.313 130 F CB -0.151 38.287 39.000 -0.936 0.000 1.024 130 F HN 0.816 nan 8.300 nan 0.000 0.495 131 Q N 0.680 120.358 119.800 -0.203 0.000 2.119 131 Q HA -0.213 4.148 4.340 0.035 0.000 0.201 131 Q C 2.193 178.076 176.000 -0.195 0.000 0.972 131 Q CA 2.085 57.748 55.803 -0.233 0.000 0.847 131 Q CB -0.529 28.145 28.738 -0.107 0.000 0.903 131 Q HN 0.602 nan 8.270 nan 0.000 0.433 132 E N -0.180 119.944 120.200 -0.126 0.000 2.077 132 E HA -0.219 4.153 4.350 0.035 0.000 0.193 132 E C 1.640 178.124 176.600 -0.194 0.000 0.989 132 E CA 1.294 57.636 56.400 -0.097 0.000 0.800 132 E CB 0.013 29.684 29.700 -0.048 0.000 0.746 132 E HN 0.547 nan 8.360 nan 0.000 0.452 133 E N 0.221 120.270 120.200 -0.252 0.000 2.106 133 E HA -0.166 4.205 4.350 0.035 0.000 0.192 133 E C 2.158 178.543 176.600 -0.358 0.000 0.984 133 E CA 1.115 57.324 56.400 -0.319 0.000 0.806 133 E CB -0.043 29.595 29.700 -0.103 0.000 0.750 133 E HN 0.371 nan 8.360 nan 0.000 0.458 134 I N 1.204 121.499 120.570 -0.459 0.000 2.179 134 I HA -0.275 3.917 4.170 0.035 0.000 0.242 134 I C 2.200 178.170 176.117 -0.245 0.000 1.088 134 I CA 1.303 62.358 61.300 -0.407 0.000 1.357 134 I CB -0.254 37.485 38.000 -0.434 0.000 1.051 134 I HN 0.099 nan 8.210 nan 0.000 0.409 135 E N 0.437 120.528 120.200 -0.181 0.000 2.058 135 E HA -0.265 4.107 4.350 0.035 0.000 0.194 135 E C 2.073 178.612 176.600 -0.103 0.000 0.997 135 E CA 1.540 57.875 56.400 -0.109 0.000 0.801 135 E CB -0.229 29.438 29.700 -0.056 0.000 0.746 135 E HN 0.408 nan 8.360 nan 0.000 0.450 136 F N 1.119 120.906 119.950 -0.271 0.000 2.102 136 F HA -0.181 4.368 4.527 0.037 0.000 0.298 136 F C 1.894 177.494 175.800 -0.333 0.000 1.105 136 F CA 1.325 59.148 58.000 -0.295 0.000 1.239 136 F CB -0.008 38.736 39.000 -0.426 0.000 0.991 136 F HN -0.079 nan 8.300 nan 0.000 0.474 137 L N 0.044 121.122 121.223 -0.242 0.000 2.156 137 L HA -0.192 4.169 4.340 0.035 0.000 0.208 137 L C 1.978 178.673 176.870 -0.293 0.000 1.095 137 L CA 0.787 55.389 54.840 -0.396 0.000 0.770 137 L CB -0.753 40.786 42.059 -0.867 0.000 0.914 137 L HN 0.119 nan 8.230 nan 0.000 0.439 138 N N 0.300 118.877 118.700 -0.204 0.000 2.381 138 N HA -0.106 4.655 4.740 0.035 0.000 0.182 138 N C 1.761 177.172 175.510 -0.165 0.000 1.025 138 N CA 1.248 54.248 53.050 -0.083 0.000 0.888 138 N CB -0.107 38.345 38.487 -0.058 0.000 0.965 138 N HN 0.294 nan 8.380 nan 0.000 0.438 139 A N -0.094 122.563 122.820 -0.271 0.000 2.119 139 A HA 0.094 4.436 4.320 0.035 0.000 0.216 139 A C 2.041 179.400 177.584 -0.376 0.000 1.152 139 A CA 0.549 52.405 52.037 -0.302 0.000 0.708 139 A CB -0.159 18.629 19.000 -0.353 0.000 0.805 139 A HN 0.208 nan 8.150 nan 0.000 0.460 140 I N -2.674 117.593 120.570 -0.504 0.000 3.039 140 I HA 0.178 4.369 4.170 0.035 0.000 0.270 140 I C -0.147 175.530 176.117 -0.734 0.000 1.150 140 I CA 0.301 61.167 61.300 -0.723 0.000 1.448 140 I CB 0.201 37.557 38.000 -1.072 0.000 1.197 140 I HN 0.160 nan 8.210 nan 0.000 0.450 141 F N 1.681 121.513 119.950 -0.197 0.000 2.508 141 F HA 0.375 4.923 4.527 0.035 0.000 0.325 141 F C -1.682 174.045 175.800 -0.123 0.000 1.090 141 F CA -1.831 56.071 58.000 -0.164 0.000 0.945 141 F CB 1.167 40.045 39.000 -0.204 0.000 1.156 141 F HN -0.240 nan 8.300 nan 0.000 0.463 142 P HA -0.013 nan 4.420 nan 0.000 0.245 142 P C -0.132 177.142 177.300 -0.042 0.000 1.199 142 P CA 0.684 63.783 63.100 -0.001 0.000 0.807 142 P CB 0.304 31.997 31.700 -0.011 0.000 1.002 143 N N 0.295 118.937 118.700 -0.096 0.000 2.538 143 N HA 0.166 4.928 4.740 0.035 0.000 0.291 143 N C 0.404 175.744 175.510 -0.284 0.000 1.323 143 N CA -0.469 52.456 53.050 -0.208 0.000 0.934 143 N CB -0.303 37.987 38.487 -0.329 0.000 1.255 143 N HN -0.143 nan 8.380 nan 0.000 0.509 144 G N -0.403 108.283 108.800 -0.190 0.000 2.444 144 G HA2 0.585 4.566 3.960 0.035 0.000 0.268 144 G HA3 0.585 4.566 3.960 0.035 0.000 0.268 144 G C -0.857 173.745 174.900 -0.496 0.000 1.203 144 G CA -0.524 44.333 45.100 -0.406 0.000 0.835 144 G HN 0.478 nan 8.290 nan 0.000 0.543 145 A N 0.660 123.045 122.820 -0.726 0.000 2.357 145 A HA 0.786 5.128 4.320 0.035 0.000 0.295 145 A C 0.022 177.208 177.584 -0.664 0.000 1.121 145 A CA -0.108 51.607 52.037 -0.538 0.000 0.742 145 A CB 1.170 20.024 19.000 -0.242 0.000 1.181 145 A HN 1.703 nan 8.150 nan 0.000 0.454 146 A N 2.140 124.611 122.820 -0.580 0.000 2.305 146 A HA 0.859 5.201 4.320 0.035 0.000 0.322 146 A C -1.082 176.293 177.584 -0.348 0.000 1.187 146 A CA -0.281 51.626 52.037 -0.217 0.000 0.825 146 A CB 0.436 19.418 19.000 -0.031 0.000 1.164 146 A HN 0.819 nan 8.150 nan 0.000 0.498 147 Y N -0.460 120.015 120.300 0.292 0.000 2.581 147 Y HA 0.596 5.167 4.550 0.035 0.000 0.345 147 Y C -0.097 175.897 175.900 0.158 0.000 1.036 147 Y CA -0.810 57.414 58.100 0.207 0.000 1.042 147 Y CB 2.143 40.698 38.460 0.157 0.000 1.289 147 Y HN 0.781 nan 8.280 nan 0.000 0.471 148 C N 4.777 124.236 119.300 0.265 0.000 2.381 148 C HA 0.723 5.204 4.460 0.035 0.000 0.328 148 C C -1.258 173.698 174.990 -0.056 0.000 1.190 148 C CA -0.793 58.243 59.018 0.030 0.000 1.369 148 C CB -0.660 27.143 27.740 0.106 0.000 2.029 148 C HN 0.692 nan 8.230 nan 0.000 0.448 149 M N 5.438 124.913 119.600 -0.208 0.000 2.268 149 M HA 0.604 5.106 4.480 0.035 0.000 0.344 149 M C 0.707 176.502 176.300 -0.842 0.000 1.106 149 M CA 0.568 55.639 55.300 -0.382 0.000 1.010 149 M CB 0.676 33.108 32.600 -0.279 0.000 1.649 149 M HN 1.231 nan 8.290 nan 0.000 0.443 150 G N 3.450 111.901 108.800 -0.582 0.000 2.627 150 G HA2 -0.151 3.830 3.960 0.035 0.000 0.214 150 G HA3 -0.151 3.830 3.960 0.035 0.000 0.214 150 G C -0.810 174.006 174.900 -0.139 0.000 1.331 150 G CA -1.026 43.881 45.100 -0.321 0.000 0.891 150 G HN 0.744 nan 8.290 nan 0.000 0.539 151 R N 0.220 120.695 120.500 -0.041 0.000 2.316 151 R HA 0.363 4.725 4.340 0.035 0.000 0.314 151 R C 1.741 178.015 176.300 -0.043 0.000 1.069 151 R CA -0.074 56.014 56.100 -0.020 0.000 0.959 151 R CB 0.417 30.727 30.300 0.016 0.000 0.987 151 R HN 0.568 nan 8.270 nan 0.000 0.446 152 M N 2.197 121.782 119.600 -0.024 0.000 2.213 152 M HA -0.165 4.336 4.480 0.035 0.000 0.263 152 M C 1.381 177.704 176.300 0.038 0.000 1.062 152 M CA 1.492 56.795 55.300 0.006 0.000 1.105 152 M CB -0.241 32.392 32.600 0.056 0.000 1.385 152 M HN 0.577 nan 8.290 nan 0.000 0.417 153 N N -0.854 117.867 118.700 0.035 0.000 2.398 153 N HA 0.036 4.797 4.740 0.035 0.000 0.188 153 N C 0.513 176.049 175.510 0.044 0.000 1.122 153 N CA 0.241 53.318 53.050 0.045 0.000 0.866 153 N CB 0.397 38.908 38.487 0.041 0.000 0.970 153 N HN 0.120 nan 8.380 nan 0.000 0.462 154 S N -0.301 115.420 115.700 0.035 0.000 3.952 154 S HA 0.236 4.727 4.470 0.035 0.000 0.293 154 S C -1.609 173.017 174.600 0.042 0.000 1.090 154 S CA -0.599 57.627 58.200 0.045 0.000 1.264 154 S CB 0.003 63.230 63.200 0.046 0.000 1.393 154 S HN 0.082 nan 8.310 nan 0.000 0.757 155 D N 1.287 121.727 120.400 0.066 0.000 2.358 155 D HA 0.402 5.064 4.640 0.035 0.000 0.258 155 D C -0.055 176.296 176.300 0.085 0.000 1.223 155 D CA 0.286 54.343 54.000 0.095 0.000 0.886 155 D CB 0.020 40.899 40.800 0.132 0.000 1.120 155 D HN 0.671 nan 8.370 nan 0.000 0.482 156 C N 1.549 120.836 119.300 -0.022 0.000 3.285 156 C HA 0.832 5.314 4.460 0.035 0.000 0.320 156 C C -1.565 173.276 174.990 -0.248 0.000 1.411 156 C CA -1.252 57.632 59.018 -0.222 0.000 1.429 156 C CB 0.532 28.035 27.740 -0.396 0.000 1.812 156 C HN 0.753 nan 8.230 nan 0.000 0.454 157 W N 0.845 121.725 121.300 -0.700 0.000 2.957 157 W HA 0.691 5.372 4.660 0.034 0.000 0.336 157 W C -1.962 174.158 176.519 -0.666 0.000 1.087 157 W CA -0.640 56.386 57.345 -0.531 0.000 1.235 157 W CB 1.233 30.580 29.460 -0.188 0.000 1.399 157 W HN 0.794 nan 8.180 nan 0.000 0.480 158 Y N 6.098 125.857 120.300 -0.903 0.000 2.361 158 Y HA 0.686 5.257 4.550 0.034 0.000 0.332 158 Y C -0.362 174.744 175.900 -1.322 0.000 1.101 158 Y CA -1.204 56.181 58.100 -1.192 0.000 1.137 158 Y CB 1.738 39.148 38.460 -1.749 0.000 1.207 158 Y HN 0.302 nan 8.280 nan 0.000 0.463 159 L N 3.756 124.627 121.223 -0.586 0.000 2.464 159 L HA 0.505 4.866 4.340 0.035 0.000 0.266 159 L C -2.200 174.854 176.870 0.307 0.000 0.965 159 L CA -0.942 53.713 54.840 -0.309 0.000 0.833 159 L CB 1.580 43.426 42.059 -0.355 0.000 1.296 159 L HN 0.619 nan 8.230 nan 0.000 0.405 160 Y N 3.629 124.092 120.300 0.271 0.000 2.331 160 Y HA 0.708 5.279 4.550 0.035 0.000 0.334 160 Y C -0.513 175.545 175.900 0.262 0.000 0.960 160 Y CA -0.081 58.226 58.100 0.345 0.000 1.130 160 Y CB 1.726 40.464 38.460 0.463 0.000 1.164 160 Y HN 0.792 nan 8.280 nan 0.000 0.458 161 T N 5.658 120.101 114.554 -0.185 0.000 2.864 161 T HA 0.609 4.981 4.350 0.035 0.000 0.289 161 T C -1.548 172.926 174.700 -0.375 0.000 1.082 161 T CA -0.704 61.300 62.100 -0.160 0.000 1.009 161 T CB 0.904 69.591 68.868 -0.301 0.000 1.234 161 T HN 0.588 nan 8.240 nan 0.000 0.526 162 L N 2.512 123.521 121.223 -0.355 0.000 2.309 162 L HA 0.479 4.840 4.340 0.035 0.000 0.282 162 L C -0.574 176.004 176.870 -0.487 0.000 1.036 162 L CA -0.883 53.624 54.840 -0.554 0.000 0.806 162 L CB 1.529 43.129 42.059 -0.765 0.000 1.220 162 L HN 0.640 nan 8.230 nan 0.000 0.429 163 D N 2.649 122.753 120.400 -0.493 0.000 2.428 163 D HA 0.357 5.018 4.640 0.035 0.000 0.221 163 D C -0.704 175.381 176.300 -0.358 0.000 1.123 163 D CA -0.006 53.830 54.000 -0.273 0.000 0.869 163 D CB 0.405 41.120 40.800 -0.141 0.000 1.032 163 D HN 0.027 nan 8.370 nan 0.000 0.506 174 D N 1.446 121.905 120.400 0.098 0.000 2.753 174 D HA 0.562 5.223 4.640 0.035 0.000 0.224 174 D C -1.334 175.106 176.300 0.233 0.000 1.213 174 D CA -0.008 54.094 54.000 0.169 0.000 0.833 174 D CB 1.726 42.673 40.800 0.245 0.000 1.607 174 D HN 0.434 nan 8.370 nan 0.000 0.463 175 Q N 1.027 120.943 119.800 0.193 0.000 2.527 175 Q HA 0.562 4.923 4.340 0.035 0.000 0.280 175 Q C -1.669 174.364 176.000 0.054 0.000 0.977 175 Q CA -0.772 55.137 55.803 0.176 0.000 0.837 175 Q CB 1.352 30.189 28.738 0.165 0.000 1.454 175 Q HN 0.362 nan 8.270 nan 0.000 0.387 176 T N 1.805 116.369 114.554 0.016 0.000 3.071 176 T HA 0.534 4.906 4.350 0.035 0.000 0.311 176 T C -1.245 173.394 174.700 -0.102 0.000 1.042 176 T CA -0.557 61.508 62.100 -0.059 0.000 1.028 176 T CB 1.238 70.070 68.868 -0.060 0.000 1.068 176 T HN 0.565 nan 8.240 nan 0.000 0.451 177 L N 2.648 123.751 121.223 -0.201 0.000 2.341 177 L HA 0.731 5.092 4.340 0.035 0.000 0.278 177 L C -0.681 176.145 176.870 -0.075 0.000 1.005 177 L CA -0.152 54.550 54.840 -0.229 0.000 0.818 177 L CB 1.474 43.301 42.059 -0.386 0.000 1.259 177 L HN 0.607 nan 8.230 nan 0.000 0.418 178 E N 5.254 125.433 120.200 -0.035 0.000 2.248 178 E HA 0.539 4.910 4.350 0.035 0.000 0.267 178 E C -1.346 175.293 176.600 0.065 0.000 0.877 178 E CA -0.565 55.866 56.400 0.051 0.000 0.759 178 E CB 2.522 32.264 29.700 0.070 0.000 1.182 178 E HN 0.549 nan 8.360 nan 0.000 0.418 179 I N 4.137 124.798 120.570 0.152 0.000 2.448 179 I HA 0.256 4.447 4.170 0.035 0.000 0.281 179 I C -0.829 175.314 176.117 0.044 0.000 1.027 179 I CA -0.461 60.889 61.300 0.084 0.000 1.111 179 I CB 0.940 38.939 38.000 -0.002 0.000 1.236 179 I HN 0.279 nan 8.210 nan 0.000 0.452 180 L N 6.923 128.185 121.223 0.064 0.000 2.262 180 L HA 0.569 4.930 4.340 0.035 0.000 0.288 180 L C -0.340 176.526 176.870 -0.006 0.000 1.035 180 L CA -0.284 54.560 54.840 0.007 0.000 0.820 180 L CB 0.948 43.133 42.059 0.209 0.000 1.204 180 L HN 0.546 nan 8.230 nan 0.000 0.424 181 M N 2.110 121.562 119.600 -0.247 0.000 2.472 181 M HA 0.550 5.052 4.480 0.035 0.000 0.331 181 M C -0.328 175.918 176.300 -0.090 0.000 1.170 181 M CA -0.113 55.119 55.300 -0.113 0.000 1.009 181 M CB 2.268 34.752 32.600 -0.194 0.000 1.672 181 M HN 0.472 nan 8.290 nan 0.000 0.453 182 S N 0.122 115.894 115.700 0.120 0.000 2.661 182 S HA 0.412 4.903 4.470 0.035 0.000 0.285 182 S C -0.908 173.800 174.600 0.179 0.000 1.138 182 S CA -1.017 57.301 58.200 0.196 0.000 0.855 182 S CB 1.698 65.061 63.200 0.271 0.000 1.136 182 S HN 0.789 nan 8.310 nan 0.000 0.484 183 E N 0.380 120.683 120.200 0.172 0.000 2.252 183 E HA -0.206 4.165 4.350 0.035 0.000 0.218 183 E C -1.029 175.654 176.600 0.138 0.000 1.253 183 E CA 0.077 56.565 56.400 0.146 0.000 0.705 183 E CB -1.586 28.203 29.700 0.147 0.000 1.172 183 E HN 0.301 nan 8.360 nan 0.000 0.369 184 L N 0.476 121.776 121.223 0.129 0.000 2.436 184 L HA 0.150 4.511 4.340 0.035 0.000 0.265 184 L C 0.868 177.812 176.870 0.124 0.000 1.168 184 L CA 0.040 54.960 54.840 0.134 0.000 0.815 184 L CB 0.368 42.507 42.059 0.134 0.000 1.109 184 L HN 0.105 nan 8.230 nan 0.000 0.462 185 D N 2.077 122.552 120.400 0.125 0.000 2.487 185 D HA -0.003 4.658 4.640 0.035 0.000 0.243 185 D C -1.687 174.672 176.300 0.097 0.000 1.154 185 D CA -0.732 53.325 54.000 0.095 0.000 0.876 185 D CB 1.002 41.851 40.800 0.082 0.000 1.161 185 D HN 0.265 nan 8.370 nan 0.000 0.478 186 P HA -0.177 nan 4.420 nan 0.000 0.215 186 P C 0.824 178.151 177.300 0.046 0.000 1.153 186 P CA 1.576 64.709 63.100 0.055 0.000 0.853 186 P CB 0.087 31.801 31.700 0.022 0.000 0.788 187 A N -0.793 122.043 122.820 0.027 0.000 1.930 187 A HA -0.139 4.202 4.320 0.035 0.000 0.217 187 A C 2.302 179.897 177.584 0.019 0.000 1.175 187 A CA 1.654 53.693 52.037 0.004 0.000 0.627 187 A CB -1.648 17.346 19.000 -0.010 0.000 0.815 187 A HN 0.028 nan 8.150 nan 0.000 0.443 188 V N -0.077 119.876 119.914 0.064 0.000 2.358 188 V HA -0.259 3.883 4.120 0.035 0.000 0.246 188 V C 2.611 178.834 176.094 0.215 0.000 1.047 188 V CA 1.876 64.241 62.300 0.108 0.000 1.035 188 V CB -0.649 31.276 31.823 0.171 0.000 0.658 188 V HN 0.494 nan 8.190 nan 0.000 0.452 189 M N -0.200 119.562 119.600 0.270 0.000 2.296 189 M HA -0.149 4.353 4.480 0.035 0.000 0.265 189 M C 1.950 178.481 176.300 0.385 0.000 1.064 189 M CA 1.531 57.077 55.300 0.410 0.000 1.109 189 M CB -1.359 31.428 32.600 0.312 0.000 1.396 189 M HN 0.434 nan 8.290 nan 0.000 0.430 190 D N 0.264 120.762 120.400 0.163 0.000 2.218 190 D HA -0.172 4.489 4.640 0.035 0.000 0.204 190 D C 1.885 178.214 176.300 0.048 0.000 0.976 190 D CA 1.063 55.102 54.000 0.065 0.000 0.853 190 D CB 0.145 40.900 40.800 -0.074 0.000 0.939 190 D HN 0.447 nan 8.370 nan 0.000 0.481 191 Q N -1.070 118.632 119.800 -0.164 0.000 2.291 191 Q HA -0.107 4.255 4.340 0.035 0.000 0.206 191 Q C 0.666 176.345 176.000 -0.535 0.000 0.976 191 Q CA 0.713 56.241 55.803 -0.458 0.000 0.875 191 Q CB -0.066 28.162 28.738 -0.850 0.000 0.927 191 Q HN 0.447 nan 8.270 nan 0.000 0.450 192 F N -0.762 119.292 119.950 0.173 0.000 2.713 192 F HA 0.201 4.747 4.527 0.031 0.000 0.294 192 F C -0.400 175.479 175.800 0.132 0.000 1.152 192 F CA -0.482 57.607 58.000 0.147 0.000 1.385 192 F CB 0.271 39.338 39.000 0.113 0.000 0.981 192 F HN -0.082 nan 8.300 nan 0.000 0.514 193 Y N 0.336 120.718 120.300 0.137 0.000 2.364 193 Y HA 0.431 4.999 4.550 0.029 0.000 0.340 193 Y C 0.398 176.349 175.900 0.087 0.000 0.975 193 Y CA -1.651 56.523 58.100 0.122 0.000 1.089 193 Y CB 1.177 39.683 38.460 0.077 0.000 1.192 193 Y HN -0.057 nan 8.280 nan 0.000 0.454 194 M N 4.394 124.115 119.600 0.201 0.000 2.260 194 M HA 0.081 4.582 4.480 0.035 0.000 0.348 194 M C -0.654 175.720 176.300 0.123 0.000 1.342 194 M CA 1.133 56.516 55.300 0.138 0.000 1.040 194 M CB 0.182 32.848 32.600 0.109 0.000 1.810 194 M HN 0.538 nan 8.290 nan 0.000 0.453 195 K N 1.849 122.297 120.400 0.081 0.000 2.464 195 K HA 0.303 4.644 4.320 0.035 0.000 0.253 195 K C -1.391 175.231 176.600 0.038 0.000 0.933 195 K CA -1.059 55.261 56.287 0.055 0.000 0.801 195 K CB 1.730 34.252 32.500 0.036 0.000 1.271 195 K HN 0.504 nan 8.250 nan 0.000 0.430 196 D N 1.039 121.457 120.400 0.030 0.000 2.493 196 D HA 0.042 4.704 4.640 0.035 0.000 0.240 196 D C 1.263 177.573 176.300 0.015 0.000 1.142 196 D CA 1.621 55.635 54.000 0.022 0.000 0.872 196 D CB 0.871 41.682 40.800 0.019 0.000 1.173 196 D HN 0.841 nan 8.370 nan 0.000 0.467 197 G N 1.327 110.136 108.800 0.014 0.000 2.184 197 G HA2 -0.258 3.724 3.960 0.035 0.000 0.264 197 G HA3 -0.258 3.724 3.960 0.035 0.000 0.264 197 G C 0.215 175.120 174.900 0.009 0.000 0.975 197 G CA 0.278 45.383 45.100 0.010 0.000 0.642 197 G HN 0.500 nan 8.290 nan 0.000 0.536 198 V N 2.154 122.076 119.914 0.014 0.000 2.357 198 V HA 0.663 4.805 4.120 0.035 0.000 0.284 198 V C 0.863 176.972 176.094 0.024 0.000 1.018 198 V CA -0.043 62.265 62.300 0.013 0.000 0.841 198 V CB 1.213 33.041 31.823 0.008 0.000 0.991 198 V HN 0.689 nan 8.190 nan 0.000 0.437 199 T N 2.161 116.730 114.554 0.025 0.000 2.862 199 T HA 0.612 4.983 4.350 0.035 0.000 0.276 199 T C 1.390 176.126 174.700 0.060 0.000 0.974 199 T CA 0.107 62.226 62.100 0.032 0.000 0.966 199 T CB 1.795 70.676 68.868 0.022 0.000 1.072 199 T HN 0.667 nan 8.240 nan 0.000 0.538 200 A N 0.474 123.333 122.820 0.064 0.000 1.902 200 A HA -0.031 4.310 4.320 0.035 0.000 0.217 200 A C 2.374 180.048 177.584 0.150 0.000 1.181 200 A CA 1.825 53.938 52.037 0.127 0.000 0.623 200 A CB -0.968 18.052 19.000 0.034 0.000 0.818 200 A HN 0.953 nan 8.150 nan 0.000 0.443 201 K N -0.484 119.964 120.400 0.080 0.000 2.026 201 K HA -0.196 4.145 4.320 0.035 0.000 0.208 201 K C 1.505 178.149 176.600 0.073 0.000 1.048 201 K CA 1.670 58.002 56.287 0.074 0.000 0.929 201 K CB -0.194 32.331 32.500 0.041 0.000 0.713 201 K HN 0.421 nan 8.250 nan 0.000 0.439 202 D N 0.142 120.572 120.400 0.051 0.000 2.092 202 D HA -0.168 4.494 4.640 0.035 0.000 0.193 202 D C 1.962 178.276 176.300 0.022 0.000 0.994 202 D CA 1.275 55.292 54.000 0.029 0.000 0.828 202 D CB -0.357 40.451 40.800 0.013 0.000 0.963 202 D HN 0.018 nan 8.370 nan 0.000 0.450 203 V N 1.173 121.109 119.914 0.035 0.000 2.332 203 V HA -0.256 3.885 4.120 0.035 0.000 0.248 203 V C 2.544 178.649 176.094 0.018 0.000 1.055 203 V CA 2.047 64.338 62.300 -0.016 0.000 1.038 203 V CB -0.906 30.924 31.823 0.012 0.000 0.651 203 V HN 0.234 nan 8.190 nan 0.000 0.450 204 T N -0.411 114.226 114.554 0.138 0.000 2.720 204 T HA -0.265 4.107 4.350 0.035 0.000 0.268 204 T C 2.022 176.787 174.700 0.109 0.000 1.037 204 T CA 2.028 64.235 62.100 0.179 0.000 1.144 204 T CB -0.239 68.774 68.868 0.242 0.000 0.864 204 T HN 0.459 nan 8.240 nan 0.000 0.444 205 R N 0.978 121.522 120.500 0.073 0.000 2.055 205 R HA -0.028 4.333 4.340 0.035 0.000 0.226 205 R C 2.288 178.592 176.300 0.006 0.000 1.135 205 R CA 1.379 57.507 56.100 0.046 0.000 0.959 205 R CB -0.088 30.235 30.300 0.037 0.000 0.854 205 R HN 0.441 nan 8.270 nan 0.000 0.431 206 E N 0.437 120.626 120.200 -0.018 0.000 2.153 206 E HA -0.141 4.230 4.350 0.035 0.000 0.194 206 E C 1.843 178.394 176.600 -0.082 0.000 0.988 206 E CA 1.540 57.910 56.400 -0.051 0.000 0.811 206 E CB 0.026 29.687 29.700 -0.064 0.000 0.746 206 E HN 0.468 nan 8.360 nan 0.000 0.466 207 S N -0.761 114.883 115.700 -0.093 0.000 2.489 207 S HA 0.086 4.577 4.470 0.035 0.000 0.228 207 S C 1.719 176.248 174.600 -0.118 0.000 0.995 207 S CA 0.537 58.664 58.200 -0.122 0.000 0.934 207 S CB 0.373 63.519 63.200 -0.089 0.000 0.771 207 S HN 0.393 nan 8.310 nan 0.000 0.522 208 G N 0.988 109.746 108.800 -0.069 0.000 2.176 208 G HA2 -0.236 3.746 3.960 0.035 0.000 0.232 208 G HA3 -0.236 3.746 3.960 0.035 0.000 0.232 208 G C 0.613 175.494 174.900 -0.031 0.000 0.986 208 G CA 0.233 45.289 45.100 -0.072 0.000 0.643 208 G HN 0.516 nan 8.290 nan 0.000 0.522 209 I N 0.189 120.779 120.570 0.033 0.000 2.179 209 I HA -0.156 4.036 4.170 0.035 0.000 0.242 209 I C 2.799 179.119 176.117 0.338 0.000 1.088 209 I CA 1.839 63.256 61.300 0.195 0.000 1.357 209 I CB -0.335 37.831 38.000 0.276 0.000 1.051 209 I HN 0.303 nan 8.210 nan 0.000 0.409 210 R N 0.950 121.611 120.500 0.268 0.000 2.113 210 R HA -0.243 4.118 4.340 0.035 0.000 0.244 210 R C 1.390 177.844 176.300 0.257 0.000 1.142 210 R CA 2.192 58.471 56.100 0.298 0.000 0.953 210 R CB -0.244 30.159 30.300 0.173 0.000 0.860 210 R HN 0.346 nan 8.270 nan 0.000 0.438 211 D N 0.260 120.732 120.400 0.121 0.000 2.349 211 D HA -0.027 4.634 4.640 0.035 0.000 0.224 211 D C 1.739 178.015 176.300 -0.039 0.000 1.029 211 D CA 0.252 54.274 54.000 0.036 0.000 0.879 211 D CB 0.126 40.925 40.800 -0.002 0.000 0.906 211 D HN 0.317 nan 8.370 nan 0.000 0.528 212 L N -0.092 121.101 121.223 -0.051 0.000 2.017 212 L HA -0.056 4.305 4.340 0.035 0.000 0.208 212 L C 0.967 177.623 176.870 -0.357 0.000 1.073 212 L CA 1.081 55.799 54.840 -0.203 0.000 0.745 212 L CB -0.018 41.936 42.059 -0.174 0.000 0.894 212 L HN -0.050 nan 8.230 nan 0.000 0.432 213 I N -0.383 119.868 120.570 -0.531 0.000 2.698 213 I HA 0.261 4.452 4.170 0.035 0.000 0.276 213 I C -2.418 173.614 176.117 -0.142 0.000 1.166 213 I CA -1.830 59.149 61.300 -0.535 0.000 1.101 213 I CB 1.071 38.447 38.000 -1.041 0.000 1.305 213 I HN -0.199 nan 8.210 nan 0.000 0.526 214 P HA 0.097 nan 4.420 nan 0.000 0.267 214 P C 0.924 178.258 177.300 0.057 0.000 1.200 214 P CA 0.660 63.776 63.100 0.026 0.000 0.772 214 P CB 0.633 32.329 31.700 -0.008 0.000 0.855 215 G N 0.582 109.437 108.800 0.092 0.000 2.171 215 G HA2 -0.170 3.811 3.960 0.035 0.000 0.238 215 G HA3 -0.170 3.811 3.960 0.035 0.000 0.238 215 G C -0.007 174.980 174.900 0.145 0.000 1.039 215 G CA -0.177 44.979 45.100 0.093 0.000 0.759 215 G HN 0.545 nan 8.290 nan 0.000 0.501 216 S N -1.252 114.580 115.700 0.220 0.000 2.537 216 S HA 0.693 5.184 4.470 0.035 0.000 0.301 216 S C 0.305 175.014 174.600 0.183 0.000 1.092 216 S CA -0.703 57.668 58.200 0.284 0.000 1.048 216 S CB 2.613 66.171 63.200 0.595 0.000 1.053 216 S HN 0.616 nan 8.310 nan 0.000 0.501 217 V N 3.413 123.407 119.914 0.133 0.000 2.461 217 V HA 0.377 4.518 4.120 0.035 0.000 0.275 217 V C -0.260 175.846 176.094 0.020 0.000 1.047 217 V CA -0.150 62.192 62.300 0.070 0.000 0.955 217 V CB 0.369 32.227 31.823 0.059 0.000 0.988 217 V HN 0.690 nan 8.190 nan 0.000 0.471 218 I N 4.093 124.657 120.570 -0.009 0.000 2.474 218 I HA 0.437 4.629 4.170 0.035 0.000 0.294 218 I C -0.805 175.260 176.117 -0.087 0.000 1.005 218 I CA -0.470 60.776 61.300 -0.089 0.000 1.113 218 I CB 2.119 40.073 38.000 -0.076 0.000 1.289 218 I HN 0.489 nan 8.210 nan 0.000 0.436 219 D N 5.681 125.999 120.400 -0.137 0.000 2.462 219 D HA 0.633 5.294 4.640 0.035 0.000 0.245 219 D C -0.994 175.189 176.300 -0.195 0.000 1.122 219 D CA -0.125 53.794 54.000 -0.135 0.000 0.864 219 D CB 1.543 42.264 40.800 -0.131 0.000 1.098 219 D HN 0.618 nan 8.370 nan 0.000 0.541 220 A N 2.713 125.418 122.820 -0.190 0.000 2.374 220 A HA 0.824 5.165 4.320 0.035 0.000 0.317 220 A C -0.439 176.951 177.584 -0.322 0.000 1.094 220 A CA -0.551 51.300 52.037 -0.311 0.000 0.765 220 A CB 1.713 20.593 19.000 -0.200 0.000 1.268 220 A HN 0.399 nan 8.150 nan 0.000 0.438 221 T N 2.791 117.044 114.554 -0.501 0.000 2.916 221 T HA 0.510 4.881 4.350 0.035 0.000 0.298 221 T C -0.695 173.677 174.700 -0.546 0.000 1.031 221 T CA -0.474 61.328 62.100 -0.495 0.000 0.993 221 T CB 1.152 69.654 68.868 -0.610 0.000 1.045 221 T HN 0.569 nan 8.240 nan 0.000 0.454 222 M N 3.001 122.393 119.600 -0.346 0.000 2.268 222 M HA 0.507 5.008 4.480 0.035 0.000 0.344 222 M C -1.005 175.120 176.300 -0.290 0.000 1.106 222 M CA -0.597 54.631 55.300 -0.119 0.000 1.010 222 M CB 0.872 33.508 32.600 0.060 0.000 1.649 222 M HN 0.535 nan 8.290 nan 0.000 0.443 223 F N 1.436 121.429 119.950 0.070 0.000 2.379 223 F HA 0.322 4.870 4.527 0.034 0.000 0.332 223 F C 0.989 176.810 175.800 0.036 0.000 1.096 223 F CA -0.421 57.603 58.000 0.039 0.000 1.105 223 F CB 0.808 39.827 39.000 0.032 0.000 1.189 223 F HN 0.534 nan 8.300 nan 0.000 0.515 224 N N 3.502 122.332 118.700 0.217 0.000 2.419 224 N HA 0.240 5.001 4.740 0.035 0.000 0.264 224 N C -1.520 174.068 175.510 0.128 0.000 1.031 224 N CA -1.336 51.795 53.050 0.137 0.000 0.951 224 N CB 0.967 39.514 38.487 0.102 0.000 1.101 224 N HN 0.433 nan 8.380 nan 0.000 0.488 225 P HA 0.156 nan 4.420 nan 0.000 0.252 225 P C -0.231 177.103 177.300 0.056 0.000 1.218 225 P CA 0.048 63.210 63.100 0.102 0.000 0.807 225 P CB 0.057 31.830 31.700 0.121 0.000 1.072 226 C N -2.573 116.717 119.300 -0.016 0.000 3.241 226 C HA 0.924 5.406 4.460 0.035 0.000 0.312 226 C C -0.128 174.882 174.990 0.034 0.000 1.350 226 C CA -0.093 58.809 59.018 -0.192 0.000 1.415 226 C CB 1.389 28.602 27.740 -0.878 0.000 1.770 226 C HN 0.543 nan 8.230 nan 0.000 0.466 227 G N 0.105 108.970 108.800 0.109 0.000 2.525 227 G HA2 0.435 4.416 3.960 0.035 0.000 0.685 227 G HA3 0.435 4.416 3.960 0.035 0.000 0.685 227 G C -1.657 173.562 174.900 0.531 0.000 1.285 227 G CA -0.114 45.163 45.100 0.295 0.000 0.849 227 G HN 2.391 nan 8.290 nan 0.000 0.653 228 Y N 0.415 120.914 120.300 0.332 0.000 2.519 228 Y HA 0.727 5.298 4.550 0.034 0.000 0.336 228 Y C -0.526 175.510 175.900 0.226 0.000 1.089 228 Y CA -0.393 57.853 58.100 0.244 0.000 1.025 228 Y CB 2.162 40.723 38.460 0.168 0.000 1.318 228 Y HN 1.043 nan 8.280 nan 0.000 0.452 229 S N 5.467 120.958 115.700 -0.348 0.000 2.540 229 S HA 0.781 5.272 4.470 0.035 0.000 0.275 229 S C -1.425 172.771 174.600 -0.674 0.000 1.123 229 S CA -0.711 57.322 58.200 -0.279 0.000 0.907 229 S CB 1.628 64.992 63.200 0.273 0.000 1.081 229 S HN 0.752 nan 8.310 nan 0.000 0.476 230 M N 1.441 120.715 119.600 -0.543 0.000 2.520 230 M HA 0.717 5.218 4.480 0.035 0.000 0.283 230 M C -1.903 174.202 176.300 -0.325 0.000 1.237 230 M CA -0.507 54.542 55.300 -0.418 0.000 0.885 230 M CB 1.418 33.833 32.600 -0.308 0.000 1.727 230 M HN 0.261 nan 8.290 nan 0.000 0.468 231 N N 0.551 119.083 118.700 -0.281 0.000 2.238 231 N HA 0.871 5.633 4.740 0.035 0.000 0.302 231 N C -1.295 174.010 175.510 -0.341 0.000 1.072 231 N CA -0.276 52.669 53.050 -0.173 0.000 0.792 231 N CB 2.427 40.834 38.487 -0.133 0.000 1.425 231 N HN 1.075 nan 8.380 nan 0.000 0.478 232 G N 0.417 108.922 108.800 -0.492 0.000 2.571 232 G HA2 0.774 4.755 3.960 0.035 0.000 0.304 232 G HA3 0.774 4.755 3.960 0.035 0.000 0.304 232 G C -0.982 173.871 174.900 -0.077 0.000 1.314 232 G CA -0.437 44.255 45.100 -0.679 0.000 0.975 232 G HN 0.349 nan 8.290 nan 0.000 0.485 233 M N 1.018 120.702 119.600 0.140 0.000 2.371 233 M HA 0.391 4.892 4.480 0.035 0.000 0.287 233 M C -0.752 175.688 176.300 0.233 0.000 1.149 233 M CA -0.690 54.757 55.300 0.244 0.000 0.929 233 M CB 3.287 36.012 32.600 0.208 0.000 1.683 233 M HN 0.308 nan 8.290 nan 0.000 0.470 234 K N 0.177 120.706 120.400 0.215 0.000 2.156 234 K HA 0.423 4.765 4.320 0.035 0.000 0.250 234 K C 0.861 177.531 176.600 0.117 0.000 0.955 234 K CA -0.433 55.947 56.287 0.155 0.000 0.855 234 K CB 1.744 34.319 32.500 0.125 0.000 1.101 234 K HN 0.802 nan 8.250 nan 0.000 0.434 235 S N 0.331 116.086 115.700 0.092 0.000 2.419 235 S HA -0.190 4.301 4.470 0.035 0.000 0.235 235 S C 1.207 175.849 174.600 0.071 0.000 1.019 235 S CA 1.740 59.986 58.200 0.076 0.000 0.982 235 S CB -0.398 62.839 63.200 0.061 0.000 0.789 235 S HN 0.796 nan 8.310 nan 0.000 0.490 236 D N 0.646 121.086 120.400 0.067 0.000 2.363 236 D HA 0.219 4.881 4.640 0.035 0.000 0.226 236 D C 1.378 177.719 176.300 0.068 0.000 1.020 236 D CA 0.677 54.711 54.000 0.058 0.000 0.892 236 D CB -0.690 40.136 40.800 0.043 0.000 0.900 236 D HN 0.642 nan 8.370 nan 0.000 0.531 237 G N -0.819 108.034 108.800 0.089 0.000 2.179 237 G HA2 -0.230 3.751 3.960 0.035 0.000 0.220 237 G HA3 -0.230 3.751 3.960 0.035 0.000 0.220 237 G C 0.328 175.300 174.900 0.119 0.000 0.990 237 G CA 0.115 45.279 45.100 0.106 0.000 0.646 237 G HN 0.436 nan 8.290 nan 0.000 0.517 238 T N 1.273 115.885 114.554 0.096 0.000 2.901 238 T HA 0.536 4.907 4.350 0.035 0.000 0.301 238 T C -0.102 174.680 174.700 0.136 0.000 1.012 238 T CA 0.869 63.001 62.100 0.054 0.000 1.135 238 T CB 0.690 69.573 68.868 0.025 0.000 0.936 238 T HN 0.846 nan 8.240 nan 0.000 0.539 239 Y N 0.942 121.249 120.300 0.011 0.000 2.576 239 Y HA 0.843 5.414 4.550 0.035 0.000 0.346 239 Y C -1.527 174.418 175.900 0.077 0.000 1.018 239 Y CA -1.893 56.184 58.100 -0.039 0.000 1.050 239 Y CB 1.488 39.615 38.460 -0.556 0.000 1.280 239 Y HN 0.746 nan 8.280 nan 0.000 0.474 240 W N 0.965 122.178 121.300 -0.144 0.000 3.363 240 W HA 0.634 5.315 4.660 0.035 0.000 0.306 240 W C -2.343 174.195 176.519 0.033 0.000 1.253 240 W CA -1.107 56.085 57.345 -0.254 0.000 1.195 240 W CB 1.251 30.530 29.460 -0.301 0.000 1.366 240 W HN 0.921 nan 8.180 nan 0.000 0.551 241 T N 2.280 116.886 114.554 0.087 0.000 2.956 241 T HA 0.742 5.113 4.350 0.035 0.000 0.312 241 T C -1.611 173.067 174.700 -0.036 0.000 1.151 241 T CA -0.391 61.740 62.100 0.051 0.000 1.024 241 T CB 1.358 70.420 68.868 0.323 0.000 1.140 241 T HN 0.428 nan 8.240 nan 0.000 0.473 242 I N 4.424 124.885 120.570 -0.181 0.000 2.569 242 I HA 0.460 4.651 4.170 0.035 0.000 0.290 242 I C -0.808 175.044 176.117 -0.441 0.000 1.088 242 I CA -0.917 60.324 61.300 -0.098 0.000 1.047 242 I CB 2.070 40.190 38.000 0.201 0.000 1.237 242 I HN 0.609 nan 8.210 nan 0.000 0.421 243 H N 6.771 125.884 119.070 0.071 0.000 2.609 243 H HA 0.595 5.171 4.556 0.034 0.000 0.344 243 H C -1.007 174.328 175.328 0.012 0.000 1.040 243 H CA -0.502 55.597 56.048 0.084 0.000 1.216 243 H CB 2.708 32.531 29.762 0.101 0.000 1.529 243 H HN 0.377 nan 8.280 nan 0.000 0.519 244 I N 2.220 122.861 120.570 0.117 0.000 2.466 244 I HA 0.165 4.357 4.170 0.035 0.000 0.289 244 I C -0.093 176.080 176.117 0.093 0.000 1.026 244 I CA -0.409 60.874 61.300 -0.028 0.000 1.078 244 I CB 2.176 39.963 38.000 -0.355 0.000 1.249 244 I HN 0.393 nan 8.210 nan 0.000 0.429 245 T N 7.359 121.987 114.554 0.124 0.000 3.053 245 T HA 0.252 4.623 4.350 0.035 0.000 0.363 245 T C -1.708 173.069 174.700 0.128 0.000 1.239 245 T CA -1.091 61.111 62.100 0.169 0.000 1.071 245 T CB 1.157 70.193 68.868 0.280 0.000 1.089 245 T HN 0.460 nan 8.240 nan 0.000 0.527 246 P HA 0.017 nan 4.420 nan 0.000 0.229 246 P C 0.058 177.424 177.300 0.109 0.000 1.160 246 P CA 0.301 63.486 63.100 0.142 0.000 0.777 246 P CB 0.330 32.162 31.700 0.220 0.000 0.814 247 E N 2.447 122.602 120.200 -0.074 0.000 2.558 247 E HA -0.038 4.334 4.350 0.035 0.000 0.255 247 E C -1.206 175.194 176.600 -0.334 0.000 0.968 247 E CA -0.865 55.377 56.400 -0.263 0.000 0.939 247 E CB -0.053 29.178 29.700 -0.783 0.000 0.921 247 E HN 0.286 nan 8.360 nan 0.000 0.477 248 P HA -0.186 nan 4.420 nan 0.000 0.219 248 P C 0.161 177.390 177.300 -0.118 0.000 1.146 248 P CA 1.187 64.235 63.100 -0.086 0.000 0.808 248 P CB 0.398 32.082 31.700 -0.026 0.000 0.779 249 E N -0.676 119.375 120.200 -0.248 0.000 2.427 249 E HA -0.019 4.352 4.350 0.035 0.000 0.196 249 E C 0.495 177.155 176.600 0.101 0.000 1.028 249 E CA 0.731 57.094 56.400 -0.061 0.000 0.864 249 E CB -0.511 29.229 29.700 0.065 0.000 0.813 249 E HN 0.528 nan 8.360 nan 0.000 0.514 250 F N -2.086 117.922 119.950 0.098 0.000 2.413 250 F HA 0.310 4.857 4.527 0.034 0.000 0.377 250 F C -0.351 175.529 175.800 0.133 0.000 1.427 250 F CA -1.274 56.783 58.000 0.097 0.000 1.050 250 F CB -0.768 38.268 39.000 0.060 0.000 1.526 250 F HN -0.180 nan 8.300 nan 0.000 0.495 251 S N 0.680 116.441 115.700 0.101 0.000 2.558 251 S HA 0.401 4.893 4.470 0.035 0.000 0.288 251 S C -0.902 173.867 174.600 0.282 0.000 1.318 251 S CA 0.077 58.364 58.200 0.144 0.000 1.056 251 S CB 1.164 64.422 63.200 0.097 0.000 0.853 251 S HN 0.628 nan 8.310 nan 0.000 0.505 252 Y N 1.189 121.544 120.300 0.092 0.000 2.480 252 Y HA 0.527 5.097 4.550 0.033 0.000 0.329 252 Y C -1.751 174.144 175.900 -0.009 0.000 1.127 252 Y CA -0.910 57.233 58.100 0.072 0.000 1.037 252 Y CB 1.359 39.890 38.460 0.119 0.000 1.320 252 Y HN 0.696 nan 8.280 nan 0.000 0.446 253 V N 4.972 124.477 119.914 -0.682 0.000 2.686 253 V HA 0.619 4.760 4.120 0.035 0.000 0.306 253 V C -0.926 174.707 176.094 -0.768 0.000 1.065 253 V CA -0.512 61.396 62.300 -0.654 0.000 0.894 253 V CB 1.944 33.275 31.823 -0.820 0.000 1.004 253 V HN 0.814 nan 8.190 nan 0.000 0.424 254 S N 4.176 119.639 115.700 -0.396 0.000 2.503 254 S HA 0.869 5.360 4.470 0.035 0.000 0.301 254 S C -1.140 173.477 174.600 0.027 0.000 1.087 254 S CA -0.591 57.525 58.200 -0.140 0.000 1.042 254 S CB 2.017 65.304 63.200 0.144 0.000 1.043 254 S HN 0.745 nan 8.310 nan 0.000 0.489 255 F N 1.416 121.328 119.950 -0.063 0.000 2.547 255 F HA 0.679 5.227 4.527 0.034 0.000 0.316 255 F C -0.684 175.155 175.800 0.065 0.000 1.121 255 F CA -0.425 57.589 58.000 0.024 0.000 0.911 255 F CB 1.627 40.631 39.000 0.006 0.000 1.179 255 F HN 0.907 nan 8.300 nan 0.000 0.443 256 E N 4.256 124.158 120.200 -0.496 0.000 2.314 256 E HA 0.559 4.931 4.350 0.035 0.000 0.272 256 E C -1.823 174.429 176.600 -0.580 0.000 0.884 256 E CA -0.552 55.647 56.400 -0.335 0.000 0.753 256 E CB 2.394 32.090 29.700 -0.007 0.000 1.213 256 E HN 0.744 nan 8.360 nan 0.000 0.432 257 T N 1.538 115.784 114.554 -0.513 0.000 2.886 257 T HA 0.224 4.596 4.350 0.035 0.000 0.330 257 T C -0.930 173.432 174.700 -0.563 0.000 1.488 257 T CA -0.605 61.105 62.100 -0.649 0.000 1.054 257 T CB 0.860 69.451 68.868 -0.460 0.000 1.348 257 T HN 0.603 nan 8.240 nan 0.000 0.489 258 N N 3.018 121.271 118.700 -0.744 0.000 2.234 258 N HA 0.147 4.909 4.740 0.035 0.000 0.227 258 N C 0.163 175.579 175.510 -0.157 0.000 1.151 258 N CA -0.421 52.412 53.050 -0.362 0.000 0.865 258 N CB -0.262 38.054 38.487 -0.284 0.000 1.066 258 N HN 0.449 nan 8.380 nan 0.000 0.515 259 L N 1.450 122.589 121.223 -0.140 0.000 2.540 259 L HA 0.115 4.476 4.340 0.035 0.000 0.276 259 L C 0.360 177.280 176.870 0.083 0.000 1.212 259 L CA 0.190 55.006 54.840 -0.040 0.000 0.893 259 L CB 0.481 42.503 42.059 -0.062 0.000 1.138 259 L HN 0.154 nan 8.230 nan 0.000 0.491 260 S N 4.612 120.329 115.700 0.029 0.000 2.499 260 S HA 0.415 4.906 4.470 0.035 0.000 0.275 260 S C -0.486 174.053 174.600 -0.101 0.000 1.257 260 S CA -0.586 57.633 58.200 0.033 0.000 1.050 260 S CB 0.141 63.349 63.200 0.013 0.000 0.937 260 S HN 0.727 nan 8.310 nan 0.000 0.490 261 Q N 2.075 121.719 119.800 -0.260 0.000 2.379 261 Q HA 0.256 4.617 4.340 0.035 0.000 0.278 261 Q C 0.827 176.580 176.000 -0.412 0.000 1.068 261 Q CA -0.546 54.950 55.803 -0.511 0.000 0.816 261 Q CB 1.669 29.744 28.738 -1.105 0.000 1.387 261 Q HN 0.853 nan 8.270 nan 0.000 0.413 262 T N -2.504 111.883 114.554 -0.278 0.000 2.985 262 T HA 0.038 4.409 4.350 0.035 0.000 0.266 262 T C 0.862 175.457 174.700 -0.175 0.000 1.076 262 T CA 0.728 62.728 62.100 -0.166 0.000 1.135 262 T CB 0.212 69.012 68.868 -0.113 0.000 0.890 262 T HN 0.322 nan 8.240 nan 0.000 0.480 263 S N -0.799 114.731 115.700 -0.283 0.000 2.543 263 S HA 0.495 4.987 4.470 0.035 0.000 0.271 263 S C -1.037 173.352 174.600 -0.351 0.000 1.148 263 S CA -0.867 57.210 58.200 -0.204 0.000 0.914 263 S CB 0.970 64.100 63.200 -0.115 0.000 1.096 263 S HN 0.225 nan 8.310 nan 0.000 0.471 264 Y N 2.103 122.363 120.300 -0.067 0.000 2.466 264 Y HA 0.163 4.734 4.550 0.035 0.000 0.272 264 Y C 1.623 177.465 175.900 -0.096 0.000 1.169 264 Y CA -0.155 57.898 58.100 -0.078 0.000 1.285 264 Y CB 0.148 38.566 38.460 -0.071 0.000 1.078 264 Y HN 0.606 nan 8.280 nan 0.000 0.523 265 D N 0.486 120.880 120.400 -0.010 0.000 2.104 265 D HA -0.236 4.425 4.640 0.035 0.000 0.194 265 D C 1.796 178.044 176.300 -0.087 0.000 0.994 265 D CA 1.843 55.815 54.000 -0.046 0.000 0.830 265 D CB -0.312 40.459 40.800 -0.048 0.000 0.959 265 D HN 0.418 nan 8.370 nan 0.000 0.452 266 D N -0.025 120.313 120.400 -0.103 0.000 2.084 266 D HA -0.152 4.509 4.640 0.035 0.000 0.194 266 D C 2.049 178.264 176.300 -0.142 0.000 0.990 266 D CA 0.613 54.541 54.000 -0.121 0.000 0.826 266 D CB -0.231 40.494 40.800 -0.125 0.000 0.971 266 D HN 0.054 nan 8.370 nan 0.000 0.453 267 L N 0.370 121.513 121.223 -0.134 0.000 2.046 267 L HA -0.037 4.325 4.340 0.035 0.000 0.208 267 L C 2.247 178.985 176.870 -0.221 0.000 1.077 267 L CA 1.502 56.249 54.840 -0.155 0.000 0.747 267 L CB -0.590 41.433 42.059 -0.059 0.000 0.896 267 L HN 0.246 nan 8.230 nan 0.000 0.432 268 I N -0.418 120.051 120.570 -0.167 0.000 2.179 268 I HA -0.339 3.852 4.170 0.035 0.000 0.242 268 I C 2.741 178.662 176.117 -0.326 0.000 1.088 268 I CA 1.713 62.863 61.300 -0.249 0.000 1.357 268 I CB -0.442 37.458 38.000 -0.166 0.000 1.051 268 I HN 0.377 nan 8.210 nan 0.000 0.409 269 R N 2.490 122.840 120.500 -0.250 0.000 2.083 269 R HA -0.266 4.095 4.340 0.035 0.000 0.237 269 R C 2.235 178.391 176.300 -0.240 0.000 1.137 269 R CA 2.353 58.312 56.100 -0.235 0.000 0.951 269 R CB -0.509 29.694 30.300 -0.161 0.000 0.851 269 R HN 0.397 nan 8.270 nan 0.000 0.434 270 K N 0.564 120.824 120.400 -0.234 0.000 1.991 270 K HA -0.117 4.224 4.320 0.035 0.000 0.212 270 K C 1.895 178.322 176.600 -0.289 0.000 1.049 270 K CA 2.051 58.196 56.287 -0.236 0.000 0.932 270 K CB -0.674 31.689 32.500 -0.228 0.000 0.717 270 K HN 0.103 nan 8.250 nan 0.000 0.441 271 V N 1.360 121.051 119.914 -0.371 0.000 2.287 271 V HA -0.244 3.898 4.120 0.035 0.000 0.248 271 V C 2.495 178.432 176.094 -0.262 0.000 1.053 271 V CA 1.786 63.858 62.300 -0.379 0.000 1.027 271 V CB -0.327 31.120 31.823 -0.626 0.000 0.646 271 V HN 0.305 nan 8.190 nan 0.000 0.447 272 V N -0.264 119.424 119.914 -0.376 0.000 2.407 272 V HA -0.262 3.880 4.120 0.035 0.000 0.248 272 V C 2.395 178.371 176.094 -0.196 0.000 1.055 272 V CA 2.030 64.091 62.300 -0.397 0.000 1.049 272 V CB -0.637 30.788 31.823 -0.664 0.000 0.662 272 V HN 0.634 nan 8.190 nan 0.000 0.455 273 E N -0.359 119.727 120.200 -0.190 0.000 2.106 273 E HA -0.149 4.222 4.350 0.035 0.000 0.192 273 E C 2.253 178.751 176.600 -0.171 0.000 0.984 273 E CA 1.230 57.550 56.400 -0.135 0.000 0.806 273 E CB -0.113 29.507 29.700 -0.133 0.000 0.750 273 E HN 0.453 nan 8.360 nan 0.000 0.458 274 V N 0.273 120.018 119.914 -0.282 0.000 2.358 274 V HA -0.204 3.937 4.120 0.035 0.000 0.246 274 V C 1.673 177.469 176.094 -0.497 0.000 1.047 274 V CA 1.669 63.695 62.300 -0.456 0.000 1.035 274 V CB -0.324 31.066 31.823 -0.721 0.000 0.658 274 V HN 0.223 nan 8.190 nan 0.000 0.452 275 F N -0.609 119.297 119.950 -0.073 0.000 2.619 275 F HA 0.234 4.781 4.527 0.034 0.000 0.293 275 F C 1.217 177.011 175.800 -0.010 0.000 1.119 275 F CA -0.106 57.872 58.000 -0.036 0.000 1.445 275 F CB -0.056 38.887 39.000 -0.095 0.000 1.119 275 F HN -0.041 nan 8.300 nan 0.000 0.573 276 K N 0.665 121.133 120.400 0.113 0.000 3.419 276 K HA -0.173 4.168 4.320 0.035 0.000 0.272 276 K C -2.704 174.003 176.600 0.178 0.000 0.973 276 K CA -0.139 56.224 56.287 0.127 0.000 0.749 276 K CB -1.707 30.845 32.500 0.086 0.000 1.403 276 K HN 0.196 nan 8.250 nan 0.000 0.456 277 P HA 0.004 nan 4.420 nan 0.000 0.274 277 P C 0.836 178.355 177.300 0.365 0.000 1.231 277 P CA 0.147 63.380 63.100 0.222 0.000 0.790 277 P CB 1.236 33.016 31.700 0.133 0.000 0.951 278 G N 1.928 110.900 108.800 0.288 0.000 2.494 278 G HA2 -0.002 3.979 3.960 0.035 0.000 0.216 278 G HA3 -0.002 3.979 3.960 0.035 0.000 0.216 278 G C 0.369 175.496 174.900 0.380 0.000 1.140 278 G CA 0.276 45.536 45.100 0.267 0.000 0.801 278 G HN 0.681 nan 8.290 nan 0.000 0.536 279 K N -1.267 119.372 120.400 0.399 0.000 2.575 279 K HA 0.634 4.975 4.320 0.035 0.000 0.279 279 K C -1.423 175.413 176.600 0.393 0.000 0.969 279 K CA -1.150 55.358 56.287 0.369 0.000 0.868 279 K CB 1.791 34.421 32.500 0.216 0.000 1.457 279 K HN 0.272 nan 8.250 nan 0.000 0.426 280 F N -1.559 118.439 119.950 0.080 0.000 2.770 280 F HA 0.651 5.198 4.527 0.034 0.000 0.313 280 F C -1.727 174.067 175.800 -0.009 0.000 1.154 280 F CA -1.129 56.872 58.000 0.001 0.000 0.923 280 F CB 1.003 39.936 39.000 -0.111 0.000 1.301 280 F HN 0.443 nan 8.300 nan 0.000 0.449 281 V N -0.471 119.474 119.914 0.052 0.000 3.001 281 V HA 0.994 5.135 4.120 0.035 0.000 0.314 281 V C -0.707 175.336 176.094 -0.086 0.000 1.099 281 V CA -0.197 61.983 62.300 -0.199 0.000 0.989 281 V CB 1.410 33.147 31.823 -0.143 0.000 1.040 281 V HN 1.393 nan 8.190 nan 0.000 0.434 282 T N -0.229 114.138 114.554 -0.312 0.000 2.900 282 T HA 0.838 5.209 4.350 0.035 0.000 0.295 282 T C -0.311 174.133 174.700 -0.427 0.000 1.044 282 T CA -0.040 61.924 62.100 -0.226 0.000 0.995 282 T CB 1.645 70.443 68.868 -0.117 0.000 1.072 282 T HN 1.605 nan 8.240 nan 0.000 0.473 283 T N 0.670 114.995 114.554 -0.381 0.000 2.886 283 T HA 0.714 5.085 4.350 0.035 0.000 0.292 283 T C -1.143 173.283 174.700 -0.456 0.000 1.012 283 T CA -0.894 60.880 62.100 -0.544 0.000 0.982 283 T CB 1.555 70.061 68.868 -0.603 0.000 1.018 283 T HN 0.796 nan 8.240 nan 0.000 0.451 284 L N 2.772 123.573 121.223 -0.704 0.000 2.476 284 L HA 0.770 5.131 4.340 0.035 0.000 0.269 284 L C -2.067 174.564 176.870 -0.398 0.000 0.965 284 L CA -0.816 53.744 54.840 -0.467 0.000 0.845 284 L CB 1.428 43.210 42.059 -0.461 0.000 1.259 284 L HN 0.797 nan 8.230 nan 0.000 0.403 285 F N 4.487 124.399 119.950 -0.063 0.000 2.469 285 F HA 0.781 5.329 4.527 0.035 0.000 0.332 285 F C -0.262 175.636 175.800 0.164 0.000 1.103 285 F CA -0.638 57.439 58.000 0.128 0.000 0.979 285 F CB 2.210 41.178 39.000 -0.053 0.000 1.137 285 F HN 0.146 nan 8.300 nan 0.000 0.463 286 V N 3.739 123.941 119.914 0.481 0.000 2.612 286 V HA 0.294 4.435 4.120 0.035 0.000 0.301 286 V C -0.740 175.519 176.094 0.274 0.000 1.059 286 V CA -1.035 61.464 62.300 0.331 0.000 0.886 286 V CB 1.808 33.730 31.823 0.164 0.000 1.007 286 V HN 0.793 nan 8.190 nan 0.000 0.426 287 N N 4.325 123.067 118.700 0.070 0.000 2.447 287 N HA 0.227 4.989 4.740 0.035 0.000 0.271 287 N C 0.745 176.206 175.510 -0.082 0.000 1.226 287 N CA -0.636 52.262 53.050 -0.254 0.000 0.980 287 N CB 0.619 38.730 38.487 -0.626 0.000 1.206 287 N HN 0.421 nan 8.380 nan 0.000 0.558 288 Q N -0.473 119.271 119.800 -0.093 0.000 2.234 288 Q HA -0.096 4.266 4.340 0.035 0.000 0.206 288 Q C 1.171 177.161 176.000 -0.017 0.000 0.980 288 Q CA 1.828 57.611 55.803 -0.034 0.000 0.869 288 Q CB -0.589 28.132 28.738 -0.028 0.000 0.912 288 Q HN 0.848 nan 8.270 nan 0.000 0.436 289 S N -1.384 114.303 115.700 -0.022 0.000 2.556 289 S HA 0.135 4.627 4.470 0.035 0.000 0.216 289 S C 0.887 175.495 174.600 0.013 0.000 0.970 289 S CA -0.257 57.941 58.200 -0.002 0.000 0.912 289 S CB 0.341 63.540 63.200 -0.001 0.000 0.790 289 S HN 0.113 nan 8.310 nan 0.000 0.504 290 S N 1.143 116.857 115.700 0.023 0.000 2.562 290 S HA 0.263 4.754 4.470 0.035 0.000 0.281 290 S C 0.943 175.567 174.600 0.039 0.000 1.333 290 S CA -0.412 57.817 58.200 0.049 0.000 1.052 290 S CB 0.690 63.941 63.200 0.086 0.000 0.884 290 S HN 0.279 nan 8.310 nan 0.000 0.506 291 K N 2.213 122.634 120.400 0.035 0.000 2.283 291 K HA 0.044 4.385 4.320 0.035 0.000 0.202 291 K C 0.970 177.577 176.600 0.011 0.000 1.048 291 K CA 0.452 56.746 56.287 0.012 0.000 0.948 291 K CB -0.633 31.863 32.500 -0.007 0.000 0.742 291 K HN 0.622 nan 8.250 nan 0.000 0.458 303 E N 3.694 123.943 120.200 0.081 0.000 2.414 303 E HA 0.416 4.787 4.350 0.035 0.000 0.263 303 E C 1.170 177.865 176.600 0.157 0.000 1.000 303 E CA 0.461 56.918 56.400 0.095 0.000 0.914 303 E CB 0.538 30.262 29.700 0.041 0.000 0.948 303 E HN 1.027 nan 8.360 nan 0.000 0.444 304 G N 2.091 110.928 108.800 0.061 0.000 2.199 304 G HA2 -0.294 3.687 3.960 0.035 0.000 0.254 304 G HA3 -0.294 3.687 3.960 0.035 0.000 0.254 304 G C -0.202 174.540 174.900 -0.263 0.000 0.982 304 G CA -0.099 44.940 45.100 -0.101 0.000 0.632 304 G HN 0.428 nan 8.290 nan 0.000 0.529 305 F N 0.632 120.614 119.950 0.053 0.000 2.520 305 F HA 0.623 5.171 4.527 0.034 0.000 0.322 305 F C 0.336 176.243 175.800 0.178 0.000 1.103 305 F CA -0.970 57.099 58.000 0.115 0.000 0.926 305 F CB 1.993 41.057 39.000 0.106 0.000 1.154 305 F HN 0.021 nan 8.300 nan 0.000 0.453 306 K N 3.253 123.849 120.400 0.326 0.000 2.201 306 K HA 0.390 4.731 4.320 0.035 0.000 0.278 306 K C -0.282 176.417 176.600 0.164 0.000 1.027 306 K CA -0.702 55.703 56.287 0.197 0.000 0.909 306 K CB 0.929 33.481 32.500 0.088 0.000 1.062 306 K HN 0.727 nan 8.250 nan 0.000 0.465 307 R N 4.730 125.232 120.500 0.003 0.000 2.248 307 R HA 0.065 4.426 4.340 0.035 0.000 0.328 307 R C 0.422 176.531 176.300 -0.319 0.000 1.067 307 R CA -0.361 55.470 56.100 -0.449 0.000 0.924 307 R CB 0.425 30.442 30.300 -0.472 0.000 1.013 307 R HN 0.661 nan 8.270 nan 0.000 0.454 308 L N 2.531 123.539 121.223 -0.358 0.000 2.102 308 L HA 0.163 4.525 4.340 0.035 0.000 0.202 308 L C 0.309 177.074 176.870 -0.176 0.000 1.076 308 L CA 1.616 56.339 54.840 -0.195 0.000 0.761 308 L CB -0.088 41.889 42.059 -0.136 0.000 0.921 308 L HN 0.639 nan 8.230 nan 0.000 0.444 309 D N -2.778 117.477 120.400 -0.241 0.000 2.596 309 D HA 0.353 5.015 4.640 0.035 0.000 0.234 309 D C -1.381 174.797 176.300 -0.205 0.000 1.181 309 D CA -0.258 53.667 54.000 -0.125 0.000 0.856 309 D CB 2.851 43.691 40.800 0.067 0.000 1.498 309 D HN -0.084 nan 8.370 nan 0.000 0.446 310 C N 1.797 121.042 119.300 -0.092 0.000 2.887 310 C HA 0.308 4.790 4.460 0.035 0.000 0.379 310 C C -1.390 173.593 174.990 -0.012 0.000 1.064 310 C CA -0.235 58.716 59.018 -0.112 0.000 1.282 310 C CB 0.193 27.831 27.740 -0.169 0.000 1.749 310 C HN 0.482 nan 8.230 nan 0.000 0.489 311 Q N 2.929 122.774 119.800 0.074 0.000 2.377 311 Q HA 0.734 5.095 4.340 0.035 0.000 0.271 311 Q C -0.420 175.597 176.000 0.028 0.000 1.077 311 Q CA -0.297 55.551 55.803 0.075 0.000 0.820 311 Q CB 2.590 31.410 28.738 0.136 0.000 1.347 311 Q HN 0.854 nan 8.270 nan 0.000 0.444 312 S N 0.175 115.875 115.700 0.000 0.000 2.634 312 S HA 0.967 5.458 4.470 0.035 0.000 0.296 312 S C -1.084 173.499 174.600 -0.029 0.000 1.104 312 S CA -0.583 57.592 58.200 -0.042 0.000 0.920 312 S CB 2.211 65.361 63.200 -0.084 0.000 1.111 312 S HN 0.757 nan 8.310 nan 0.000 0.493 313 A N 1.333 124.092 122.820 -0.101 0.000 2.612 313 A HA 0.732 5.074 4.320 0.035 0.000 0.293 313 A C -1.324 175.956 177.584 -0.508 0.000 1.075 313 A CA -0.884 50.958 52.037 -0.326 0.000 0.680 313 A CB 1.309 20.002 19.000 -0.511 0.000 1.279 313 A HN 0.843 nan 8.150 nan 0.000 0.411 314 M N 1.777 121.067 119.600 -0.517 0.000 2.243 314 M HA 0.593 5.094 4.480 0.035 0.000 0.324 314 M C -1.392 174.669 176.300 -0.397 0.000 1.031 314 M CA -0.062 55.027 55.300 -0.353 0.000 0.949 314 M CB 1.207 33.736 32.600 -0.118 0.000 1.615 314 M HN 0.636 nan 8.290 nan 0.000 0.430 315 F N 0.496 120.544 119.950 0.162 0.000 2.629 315 F HA 0.467 5.015 4.527 0.035 0.000 0.386 315 F C 1.493 177.421 175.800 0.212 0.000 1.135 315 F CA -1.072 57.042 58.000 0.190 0.000 1.116 315 F CB 0.179 39.356 39.000 0.294 0.000 1.426 315 F HN 0.570 nan 8.300 nan 0.000 0.501 316 N N 0.046 119.017 118.700 0.452 0.000 2.011 316 N HA -0.205 4.556 4.740 0.035 0.000 0.199 316 N C 0.259 175.932 175.510 0.271 0.000 1.047 316 N CA 1.930 55.165 53.050 0.308 0.000 0.863 316 N CB -0.035 38.625 38.487 0.289 0.000 1.056 316 N HN 0.501 nan 8.380 nan 0.000 0.427 317 D N -1.804 118.806 120.400 0.349 0.000 2.469 317 D HA 0.110 4.771 4.640 0.035 0.000 0.215 317 D C -0.746 175.542 176.300 -0.020 0.000 1.154 317 D CA 0.152 54.233 54.000 0.135 0.000 0.832 317 D CB 0.628 41.461 40.800 0.054 0.000 1.008 317 D HN 0.235 nan 8.370 nan 0.000 0.506 318 Y N 0.669 121.188 120.300 0.365 0.000 2.524 318 Y HA 0.303 4.874 4.550 0.036 0.000 0.347 318 Y C 0.055 176.134 175.900 0.300 0.000 1.005 318 Y CA -0.911 57.426 58.100 0.395 0.000 1.025 318 Y CB 1.438 40.282 38.460 0.641 0.000 1.275 318 Y HN -0.341 nan 8.280 nan 0.000 0.460 319 N N 1.782 120.687 118.700 0.342 0.000 2.473 319 N HA 0.564 5.325 4.740 0.035 0.000 0.291 319 N C -1.746 173.866 175.510 0.170 0.000 1.083 319 N CA -0.583 52.548 53.050 0.136 0.000 0.951 319 N CB 1.482 40.004 38.487 0.058 0.000 1.164 319 N HN 0.457 nan 8.380 nan 0.000 0.480 320 F N 1.846 121.676 119.950 -0.199 0.000 2.588 320 F HA 0.660 5.208 4.527 0.035 0.000 0.310 320 F C -1.538 174.097 175.800 -0.276 0.000 1.082 320 F CA -0.611 57.198 58.000 -0.320 0.000 0.929 320 F CB 1.283 40.038 39.000 -0.407 0.000 1.254 320 F HN 0.111 nan 8.300 nan 0.000 0.455 321 V N 5.679 124.755 119.914 -1.396 0.000 2.733 321 V HA 0.411 4.552 4.120 0.035 0.000 0.306 321 V C -1.409 173.950 176.094 -1.224 0.000 1.084 321 V CA -0.828 60.897 62.300 -0.959 0.000 0.905 321 V CB 1.737 33.258 31.823 -0.503 0.000 1.010 321 V HN 0.703 nan 8.190 nan 0.000 0.424 322 F N 3.223 122.698 119.950 -0.792 0.000 2.495 322 F HA 0.857 5.404 4.527 0.034 0.000 0.327 322 F C -0.086 175.515 175.800 -0.331 0.000 1.103 322 F CA 0.145 57.839 58.000 -0.509 0.000 0.949 322 F CB 2.193 41.109 39.000 -0.140 0.000 1.142 322 F HN 0.517 nan 8.300 nan 0.000 0.457 323 T N 3.441 117.299 114.554 -1.160 0.000 2.933 323 T HA 0.445 4.816 4.350 0.035 0.000 0.305 323 T C -1.381 172.612 174.700 -1.180 0.000 1.092 323 T CA -0.843 60.698 62.100 -0.931 0.000 1.008 323 T CB 1.604 70.166 68.868 -0.510 0.000 1.102 323 T HN 0.576 nan 8.240 nan 0.000 0.469 324 S N 1.516 116.641 115.700 -0.958 0.000 2.502 324 S HA 0.853 5.344 4.470 0.035 0.000 0.304 324 S C -1.582 172.534 174.600 -0.807 0.000 1.097 324 S CA -0.596 57.184 58.200 -0.700 0.000 1.045 324 S CB 0.282 63.294 63.200 -0.314 0.000 1.019 324 S HN 0.488 nan 8.310 nan 0.000 0.481 325 F N 1.788 121.358 119.950 -0.633 0.000 2.603 325 F HA 0.844 5.392 4.527 0.034 0.000 0.317 325 F C 0.164 175.820 175.800 -0.240 0.000 1.066 325 F CA -0.624 57.053 58.000 -0.540 0.000 0.941 325 F CB 2.373 40.723 39.000 -1.084 0.000 1.291 325 F HN 0.724 nan 8.300 nan 0.000 0.472 326 A N 2.335 125.324 122.820 0.282 0.000 2.513 326 A HA 0.538 4.879 4.320 0.035 0.000 0.296 326 A C -0.795 176.960 177.584 0.284 0.000 1.052 326 A CA -0.965 51.251 52.037 0.297 0.000 0.714 326 A CB 1.315 20.395 19.000 0.133 0.000 1.279 326 A HN 0.758 nan 8.150 nan 0.000 0.397 327 K N 0.000 120.495 120.400 0.158 0.000 2.780 327 K HA 0.000 4.341 4.320 0.035 0.000 0.191 327 K CA 0.000 56.173 56.287 -0.190 0.000 0.838 327 K CB 0.000 32.349 32.500 -0.251 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543