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 1i7b_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 SSKCXXXXXX 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 0.000 174.512 174.600 -0.147 0.000 1.055 69 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 69 S CB 0.000 63.279 63.200 0.132 0.000 0.593 70 M N 2.265 121.670 119.600 -0.325 0.000 2.324 70 M HA 0.673 5.170 4.480 0.030 0.000 0.288 70 M C -2.324 173.650 176.300 -0.543 0.000 1.097 70 M CA -0.402 54.687 55.300 -0.351 0.000 0.928 70 M CB 1.089 33.552 32.600 -0.229 0.000 1.648 70 M HN 0.646 nan 8.290 nan 0.000 0.460 71 F N 3.989 123.721 119.950 -0.362 0.000 2.493 71 F HA 0.667 5.212 4.527 0.029 0.000 0.329 71 F C -0.694 174.962 175.800 -0.239 0.000 1.126 71 F CA -0.707 57.116 58.000 -0.295 0.000 0.937 71 F CB 2.098 40.841 39.000 -0.428 0.000 1.146 71 F HN 0.191 nan 8.300 nan 0.000 0.442 72 V N 2.949 122.905 119.914 0.070 0.000 2.443 72 V HA 0.576 4.714 4.120 0.030 0.000 0.293 72 V C -0.343 175.829 176.094 0.129 0.000 1.021 72 V CA -0.636 61.748 62.300 0.140 0.000 0.848 72 V CB 1.270 33.195 31.823 0.169 0.000 0.998 72 V HN 0.842 nan 8.190 nan 0.000 0.424 73 S N 3.772 119.550 115.700 0.131 0.000 2.795 73 S HA 0.518 5.005 4.470 0.030 0.000 0.308 73 S C 1.067 175.749 174.600 0.137 0.000 1.098 73 S CA -0.413 57.857 58.200 0.117 0.000 0.934 73 S CB 1.735 64.991 63.200 0.093 0.000 1.300 73 S HN 0.570 nan 8.310 nan 0.000 0.566 74 K N 0.852 121.331 120.400 0.131 0.000 2.032 74 K HA -0.110 4.228 4.320 0.030 0.000 0.209 74 K C 1.919 178.641 176.600 0.203 0.000 1.048 74 K CA 1.866 58.255 56.287 0.171 0.000 0.927 74 K CB -0.191 32.400 32.500 0.152 0.000 0.712 74 K HN 0.736 nan 8.250 nan 0.000 0.441 75 R N -1.061 119.490 120.500 0.086 0.000 2.531 75 R HA 0.216 4.574 4.340 0.030 0.000 0.316 75 R C 0.218 176.470 176.300 -0.079 0.000 0.955 75 R CA -0.440 55.595 56.100 -0.107 0.000 1.120 75 R CB 0.336 30.531 30.300 -0.175 0.000 1.361 75 R HN -0.115 nan 8.270 nan 0.000 0.534 76 R N 1.022 121.546 120.500 0.039 0.000 2.445 76 R HA 0.347 4.705 4.340 0.030 0.000 0.308 76 R C -1.789 174.603 176.300 0.153 0.000 0.961 76 R CA -0.593 55.550 56.100 0.072 0.000 0.862 76 R CB 1.237 31.565 30.300 0.046 0.000 1.144 76 R HN 0.052 nan 8.270 nan 0.000 0.447 77 F N 5.791 125.743 119.950 0.004 0.000 2.507 77 F HA 0.547 5.092 4.527 0.030 0.000 0.325 77 F C -1.232 174.578 175.800 0.017 0.000 1.116 77 F CA -0.786 57.229 58.000 0.025 0.000 0.930 77 F CB 1.135 40.162 39.000 0.044 0.000 1.146 77 F HN 0.355 nan 8.300 nan 0.000 0.447 78 I N 7.378 127.563 120.570 -0.642 0.000 2.447 78 I HA 0.386 4.574 4.170 0.030 0.000 0.287 78 I C -1.675 174.046 176.117 -0.659 0.000 1.023 78 I CA -1.011 60.011 61.300 -0.462 0.000 1.083 78 I CB 1.960 39.804 38.000 -0.260 0.000 1.245 78 I HN 0.431 nan 8.210 nan 0.000 0.434 79 L N 7.802 128.776 121.223 -0.415 0.000 2.406 79 L HA 0.534 4.892 4.340 0.030 0.000 0.272 79 L C -0.952 175.884 176.870 -0.056 0.000 0.980 79 L CA -0.377 54.316 54.840 -0.245 0.000 0.831 79 L CB 1.453 43.483 42.059 -0.049 0.000 1.253 79 L HN 0.558 nan 8.230 nan 0.000 0.406 80 K N 3.494 123.868 120.400 -0.044 0.000 2.507 80 K HA 0.773 5.111 4.320 0.030 0.000 0.252 80 K C -1.284 175.273 176.600 -0.071 0.000 0.943 80 K CA -0.244 56.032 56.287 -0.018 0.000 0.808 80 K CB 1.432 33.946 32.500 0.023 0.000 1.142 80 K HN 0.787 nan 8.250 nan 0.000 0.426 81 T N -0.058 114.463 114.554 -0.055 0.000 2.896 81 T HA 0.671 5.039 4.350 0.030 0.000 0.297 81 T C 0.329 174.976 174.700 -0.088 0.000 1.108 81 T CA -0.793 61.253 62.100 -0.090 0.000 1.004 81 T CB 0.955 69.790 68.868 -0.056 0.000 1.159 81 T HN 0.831 nan 8.240 nan 0.000 0.499 82 C N -0.226 119.004 119.300 -0.116 0.000 3.704 82 C HA 1.053 5.531 4.460 0.030 0.000 0.338 82 C C 1.680 176.590 174.990 -0.135 0.000 3.585 82 C CA 0.154 59.109 59.018 -0.106 0.000 1.633 82 C CB 0.393 28.070 27.740 -0.105 0.000 4.025 82 C HN 1.980 nan 8.230 nan 0.000 0.531 83 G N 1.018 109.725 108.800 -0.155 0.000 2.583 83 G HA2 -0.200 3.778 3.960 0.030 0.000 0.292 83 G HA3 -0.200 3.778 3.960 0.030 0.000 0.292 83 G C 0.540 175.316 174.900 -0.207 0.000 1.203 83 G CA 1.897 46.894 45.100 -0.172 0.000 0.987 83 G HN 2.198 nan 8.290 nan 0.000 0.554 84 T N -0.962 113.493 114.554 -0.166 0.000 3.186 84 T HA 0.468 4.836 4.350 0.030 0.000 0.257 84 T C 1.088 175.712 174.700 -0.126 0.000 1.029 84 T CA 1.141 63.142 62.100 -0.164 0.000 0.916 84 T CB -0.523 68.274 68.868 -0.120 0.000 1.041 84 T HN 1.671 nan 8.240 nan 0.000 0.562 85 T N 1.442 115.922 114.554 -0.123 0.000 2.946 85 T HA 0.277 4.645 4.350 0.030 0.000 0.311 85 T C 0.364 175.012 174.700 -0.086 0.000 1.063 85 T CA -0.478 61.571 62.100 -0.086 0.000 1.139 85 T CB 0.217 69.038 68.868 -0.077 0.000 0.994 85 T HN 0.365 nan 8.240 nan 0.000 0.547 86 L N 4.044 125.260 121.223 -0.011 0.000 2.598 86 L HA 0.284 4.642 4.340 0.030 0.000 0.241 86 L C 1.789 178.715 176.870 0.093 0.000 1.244 86 L CA -0.464 54.423 54.840 0.078 0.000 1.198 86 L CB -0.177 41.903 42.059 0.035 0.000 1.448 86 L HN 0.753 nan 8.230 nan 0.000 0.406 87 L N 1.154 122.419 121.223 0.070 0.000 1.997 87 L HA -0.262 4.096 4.340 0.030 0.000 0.216 87 L C 2.230 179.183 176.870 0.139 0.000 1.074 87 L CA 1.898 56.803 54.840 0.108 0.000 0.763 87 L CB -0.041 42.074 42.059 0.092 0.000 0.890 87 L HN 0.526 nan 8.230 nan 0.000 0.434 88 L N -0.431 120.878 121.223 0.143 0.000 2.349 88 L HA -0.235 4.123 4.340 0.030 0.000 0.220 88 L C 2.311 179.164 176.870 -0.029 0.000 1.130 88 L CA 1.084 55.858 54.840 -0.110 0.000 0.791 88 L CB -0.498 41.188 42.059 -0.620 0.000 0.918 88 L HN 0.313 nan 8.230 nan 0.000 0.444 89 K N -0.230 120.148 120.400 -0.036 0.000 2.555 89 K HA -0.006 4.332 4.320 0.030 0.000 0.193 89 K C 1.846 178.506 176.600 0.100 0.000 1.032 89 K CA 0.682 57.008 56.287 0.065 0.000 1.004 89 K CB 0.095 32.614 32.500 0.031 0.000 0.804 89 K HN 0.271 nan 8.250 nan 0.000 0.496 90 A N 0.620 123.504 122.820 0.107 0.000 2.147 90 A HA -0.010 4.328 4.320 0.030 0.000 0.211 90 A C 1.816 179.468 177.584 0.114 0.000 1.160 90 A CA 0.189 52.292 52.037 0.111 0.000 0.781 90 A CB -0.063 19.024 19.000 0.145 0.000 0.842 90 A HN 0.170 nan 8.150 nan 0.000 0.475 91 L N 0.274 121.589 121.223 0.153 0.000 1.955 91 L HA -0.134 4.224 4.340 0.030 0.000 0.213 91 L C 2.380 179.306 176.870 0.092 0.000 1.072 91 L CA 2.246 57.189 54.840 0.172 0.000 0.755 91 L CB -0.842 41.361 42.059 0.240 0.000 0.888 91 L HN 0.162 nan 8.230 nan 0.000 0.432 92 V N 0.308 120.248 119.914 0.044 0.000 2.287 92 V HA -0.224 3.914 4.120 0.030 0.000 0.248 92 V C 0.008 176.105 176.094 0.006 0.000 1.053 92 V CA 2.355 64.646 62.300 -0.015 0.000 1.027 92 V CB -1.925 29.864 31.823 -0.056 0.000 0.646 92 V HN 0.376 nan 8.190 nan 0.000 0.447 93 P HA -0.135 nan 4.420 nan 0.000 0.217 93 P C 1.907 179.207 177.300 -0.001 0.000 1.150 93 P CA 1.073 64.183 63.100 0.016 0.000 0.832 93 P CB -0.066 31.649 31.700 0.026 0.000 0.787 94 L N -0.801 120.407 121.223 -0.025 0.000 2.046 94 L HA -0.141 4.217 4.340 0.030 0.000 0.208 94 L C 2.068 178.907 176.870 -0.051 0.000 1.077 94 L CA 1.830 56.600 54.840 -0.116 0.000 0.747 94 L CB -1.298 40.635 42.059 -0.209 0.000 0.896 94 L HN -0.130 nan 8.230 nan 0.000 0.432 95 L N -0.481 120.752 121.223 0.017 0.000 2.131 95 L HA -0.216 4.142 4.340 0.030 0.000 0.210 95 L C 2.654 179.559 176.870 0.059 0.000 1.092 95 L CA 1.614 56.491 54.840 0.062 0.000 0.759 95 L CB -0.698 41.409 42.059 0.080 0.000 0.903 95 L HN 0.350 nan 8.230 nan 0.000 0.435 96 K N 0.741 121.164 120.400 0.039 0.000 2.062 96 K HA -0.124 4.214 4.320 0.030 0.000 0.205 96 K C 2.171 178.817 176.600 0.078 0.000 1.051 96 K CA 1.005 57.318 56.287 0.044 0.000 0.941 96 K CB 0.013 32.530 32.500 0.028 0.000 0.719 96 K HN 0.213 nan 8.250 nan 0.000 0.440 97 L N 0.411 121.688 121.223 0.091 0.000 2.083 97 L HA -0.143 4.215 4.340 0.030 0.000 0.209 97 L C 2.574 179.560 176.870 0.192 0.000 1.083 97 L CA 1.196 56.142 54.840 0.177 0.000 0.752 97 L CB -0.500 41.602 42.059 0.072 0.000 0.899 97 L HN 0.269 nan 8.230 nan 0.000 0.433 98 A N -0.065 122.833 122.820 0.129 0.000 1.969 98 A HA -0.217 4.121 4.320 0.030 0.000 0.218 98 A C 2.424 180.122 177.584 0.189 0.000 1.169 98 A CA 1.598 53.759 52.037 0.208 0.000 0.635 98 A CB -0.465 18.674 19.000 0.231 0.000 0.810 98 A HN 0.349 nan 8.150 nan 0.000 0.445 99 R N -0.326 120.252 120.500 0.131 0.000 2.055 99 R HA -0.118 4.240 4.340 0.030 0.000 0.228 99 R C 1.499 177.809 176.300 0.017 0.000 1.143 99 R CA 1.696 57.841 56.100 0.075 0.000 0.945 99 R CB -0.311 30.025 30.300 0.059 0.000 0.841 99 R HN 0.394 nan 8.270 nan 0.000 0.429 100 D N -0.440 119.968 120.400 0.012 0.000 2.084 100 D HA -0.176 4.482 4.640 0.030 0.000 0.194 100 D C 1.790 177.999 176.300 -0.152 0.000 0.990 100 D CA 1.556 55.501 54.000 -0.091 0.000 0.826 100 D CB -0.371 40.342 40.800 -0.146 0.000 0.971 100 D HN 0.332 nan 8.370 nan 0.000 0.453 101 Y N 0.496 120.777 120.300 -0.032 0.000 2.314 101 Y HA 0.043 4.611 4.550 0.030 0.000 0.294 101 Y C 2.490 178.339 175.900 -0.085 0.000 1.119 101 Y CA 0.887 58.962 58.100 -0.041 0.000 1.179 101 Y CB 0.209 38.659 38.460 -0.017 0.000 1.025 101 Y HN -0.126 nan 8.280 nan 0.000 0.541 102 S N -1.800 113.919 115.700 0.031 0.000 2.511 102 S HA 0.251 4.739 4.470 0.030 0.000 0.214 102 S C 1.672 175.981 174.600 -0.484 0.000 0.997 102 S CA 0.525 58.582 58.200 -0.238 0.000 0.908 102 S CB 0.506 63.551 63.200 -0.259 0.000 0.803 102 S HN 0.621 nan 8.310 nan 0.000 0.504 103 G N 1.450 110.092 108.800 -0.265 0.000 2.159 103 G HA2 -0.266 3.712 3.960 0.030 0.000 0.256 103 G HA3 -0.266 3.712 3.960 0.030 0.000 0.256 103 G C -0.019 174.779 174.900 -0.170 0.000 0.977 103 G CA -0.358 44.610 45.100 -0.219 0.000 0.652 103 G HN 0.508 nan 8.290 nan 0.000 0.531 104 F N 1.758 121.730 119.950 0.037 0.000 2.471 104 F HA 0.405 4.950 4.527 0.030 0.000 0.365 104 F C 1.168 176.988 175.800 0.033 0.000 1.095 104 F CA -0.146 57.876 58.000 0.036 0.000 1.174 104 F CB 0.962 39.990 39.000 0.046 0.000 1.105 104 F HN 0.179 nan 8.300 nan 0.000 0.535 105 D N -0.272 120.250 120.400 0.205 0.000 2.440 105 D HA 0.115 4.773 4.640 0.030 0.000 0.216 105 D C -0.092 176.273 176.300 0.108 0.000 1.150 105 D CA -0.110 53.964 54.000 0.124 0.000 0.832 105 D CB 0.122 40.967 40.800 0.074 0.000 0.992 105 D HN 0.293 nan 8.370 nan 0.000 0.502 106 S N -0.920 114.849 115.700 0.115 0.000 2.596 106 S HA 0.622 5.110 4.470 0.030 0.000 0.270 106 S C -1.053 173.559 174.600 0.021 0.000 1.155 106 S CA -1.080 57.154 58.200 0.056 0.000 0.827 106 S CB 1.122 64.318 63.200 -0.006 0.000 1.130 106 S HN 0.083 nan 8.310 nan 0.000 0.467 107 I N 1.938 122.502 120.570 -0.009 0.000 2.354 107 I HA 0.373 4.561 4.170 0.030 0.000 0.292 107 I C 1.391 177.374 176.117 -0.223 0.000 0.989 107 I CA -0.565 60.729 61.300 -0.010 0.000 1.188 107 I CB 1.843 39.938 38.000 0.159 0.000 1.342 107 I HN 0.917 nan 8.210 nan 0.000 0.457 108 Q N 4.390 124.102 119.800 -0.147 0.000 2.089 108 Q HA -0.011 4.346 4.340 0.030 0.000 0.195 108 Q C 0.126 176.103 176.000 -0.040 0.000 0.963 108 Q CA 0.875 56.574 55.803 -0.173 0.000 0.834 108 Q CB 0.478 29.172 28.738 -0.072 0.000 0.906 108 Q HN 0.802 nan 8.270 nan 0.000 0.452 109 S N -1.319 114.424 115.700 0.071 0.000 2.537 109 S HA 0.567 5.055 4.470 0.030 0.000 0.270 109 S C -1.311 173.260 174.600 -0.048 0.000 1.142 109 S CA -0.981 57.248 58.200 0.049 0.000 0.870 109 S CB 1.441 64.697 63.200 0.093 0.000 1.112 109 S HN 0.281 nan 8.310 nan 0.000 0.466 110 F N 1.962 121.580 119.950 -0.553 0.000 2.561 110 F HA 0.807 5.352 4.527 0.030 0.000 0.313 110 F C -2.294 173.023 175.800 -0.805 0.000 1.126 110 F CA -0.963 56.756 58.000 -0.469 0.000 0.918 110 F CB 1.341 40.124 39.000 -0.361 0.000 1.199 110 F HN 0.677 nan 8.300 nan 0.000 0.444 111 F N 6.603 126.189 119.950 -0.607 0.000 2.585 111 F HA 0.349 4.894 4.527 0.030 0.000 0.319 111 F C -1.595 173.940 175.800 -0.442 0.000 1.165 111 F CA -0.942 56.808 58.000 -0.417 0.000 0.949 111 F CB 1.532 40.277 39.000 -0.426 0.000 1.218 111 F HN 0.424 nan 8.300 nan 0.000 0.453 112 Y N 3.348 123.586 120.300 -0.103 0.000 2.350 112 Y HA 0.723 5.291 4.550 0.029 0.000 0.338 112 Y C -0.622 175.282 175.900 0.006 0.000 0.961 112 Y CA -0.897 57.185 58.100 -0.030 0.000 1.100 112 Y CB 1.597 40.139 38.460 0.137 0.000 1.179 112 Y HN 0.626 nan 8.280 nan 0.000 0.454 113 S N 6.282 121.459 115.700 -0.871 0.000 2.596 113 S HA 0.956 5.444 4.470 0.030 0.000 0.270 113 S C -1.388 172.747 174.600 -0.774 0.000 1.155 113 S CA -1.139 56.539 58.200 -0.871 0.000 0.827 113 S CB 2.738 65.528 63.200 -0.683 0.000 1.130 113 S HN 1.050 nan 8.310 nan 0.000 0.467 114 R N 0.182 120.223 120.500 -0.766 0.000 2.739 114 R HA 0.506 4.864 4.340 0.030 0.000 0.266 114 R C -1.639 174.456 176.300 -0.343 0.000 1.044 114 R CA -1.063 54.793 56.100 -0.407 0.000 0.885 114 R CB 1.078 31.128 30.300 -0.417 0.000 1.260 114 R HN 0.744 nan 8.270 nan 0.000 0.477 115 K N 1.332 121.707 120.400 -0.041 0.000 2.107 115 K HA 0.131 4.469 4.320 0.030 0.000 0.251 115 K C -0.389 176.081 176.600 -0.216 0.000 1.012 115 K CA -0.371 55.943 56.287 0.044 0.000 0.920 115 K CB 0.586 33.216 32.500 0.216 0.000 1.033 115 K HN 0.778 nan 8.250 nan 0.000 0.478 116 N N 0.553 119.152 118.700 -0.169 0.000 2.441 116 N HA 0.007 4.765 4.740 0.030 0.000 0.251 116 N C -0.797 174.637 175.510 -0.126 0.000 1.242 116 N CA -0.232 52.739 53.050 -0.133 0.000 0.898 116 N CB 0.298 38.766 38.487 -0.031 0.000 1.100 116 N HN 0.223 nan 8.380 nan 0.000 0.443 117 F N 0.560 120.538 119.950 0.046 0.000 2.406 117 F HA 0.174 4.718 4.527 0.029 0.000 0.327 117 F C 1.865 177.643 175.800 -0.037 0.000 1.153 117 F CA -0.830 57.152 58.000 -0.031 0.000 1.218 117 F CB 0.727 39.707 39.000 -0.035 0.000 1.215 117 F HN 0.454 nan 8.300 nan 0.000 0.570 118 M N 0.456 120.143 119.600 0.144 0.000 2.193 118 M HA -0.018 4.480 4.480 0.030 0.000 0.265 118 M C 0.224 176.518 176.300 -0.010 0.000 1.071 118 M CA 1.695 57.024 55.300 0.048 0.000 1.140 118 M CB 0.030 32.636 32.600 0.010 0.000 1.369 118 M HN 0.361 nan 8.290 nan 0.000 0.423 119 K N -0.190 120.159 120.400 -0.086 0.000 2.753 119 K HA 0.248 4.586 4.320 0.030 0.000 0.185 119 K C -2.233 174.266 176.600 -0.167 0.000 1.071 119 K CA -1.288 54.861 56.287 -0.231 0.000 0.999 119 K CB 1.317 33.466 32.500 -0.584 0.000 1.244 119 K HN -0.150 nan 8.250 nan 0.000 0.594 120 P HA -0.241 nan 4.420 nan 0.000 0.216 120 P C 1.398 178.723 177.300 0.042 0.000 1.150 120 P CA 1.333 64.494 63.100 0.102 0.000 0.843 120 P CB 0.253 32.068 31.700 0.192 0.000 0.787 121 S N -2.088 113.646 115.700 0.056 0.000 2.474 121 S HA -0.179 4.309 4.470 0.030 0.000 0.235 121 S C 1.584 176.297 174.600 0.187 0.000 0.997 121 S CA 0.979 59.248 58.200 0.115 0.000 0.949 121 S CB -1.325 61.955 63.200 0.132 0.000 0.766 121 S HN 0.217 nan 8.310 nan 0.000 0.517 122 H N 1.220 120.237 119.070 -0.089 0.000 2.548 122 H HA 0.355 4.927 4.556 0.027 0.000 0.268 122 H C 0.913 176.150 175.328 -0.151 0.000 0.975 122 H CA 0.301 56.278 56.048 -0.118 0.000 1.195 122 H CB -0.178 29.495 29.762 -0.148 0.000 1.397 122 H HN 0.457 nan 8.280 nan 0.000 0.572 123 Q N 0.113 119.875 119.800 -0.064 0.000 2.368 123 Q HA 0.403 4.760 4.340 0.030 0.000 0.237 123 Q C 0.793 176.771 176.000 -0.037 0.000 0.987 123 Q CA -0.153 55.572 55.803 -0.131 0.000 0.896 123 Q CB 1.359 29.957 28.738 -0.233 0.000 1.241 123 Q HN 0.396 nan 8.270 nan 0.000 0.485 124 G N -0.235 108.553 108.800 -0.021 0.000 2.509 124 G HA2 0.325 4.303 3.960 0.030 0.000 0.328 124 G HA3 0.325 4.303 3.960 0.030 0.000 0.328 124 G C -1.325 173.598 174.900 0.038 0.000 1.194 124 G CA -0.563 44.550 45.100 0.023 0.000 0.967 124 G HN 0.520 nan 8.290 nan 0.000 0.488 125 Y N 1.648 121.912 120.300 -0.060 0.000 2.702 125 Y HA 0.269 4.836 4.550 0.029 0.000 0.336 125 Y C -1.307 174.462 175.900 -0.218 0.000 1.235 125 Y CA -1.003 57.027 58.100 -0.116 0.000 1.492 125 Y CB 1.331 39.740 38.460 -0.084 0.000 1.308 125 Y HN 0.282 nan 8.280 nan 0.000 0.589 126 P HA 0.092 nan 4.420 nan 0.000 0.248 126 P C -0.667 176.096 177.300 -0.895 0.000 1.708 126 P CA 0.483 62.659 63.100 -1.540 0.000 1.062 126 P CB 0.114 30.634 31.700 -1.966 0.000 1.562 127 H N -0.051 118.835 119.070 -0.306 0.000 2.503 127 H HA 0.311 4.885 4.556 0.030 0.000 0.296 127 H C 1.280 176.629 175.328 0.034 0.000 1.097 127 H CA -0.185 55.817 56.048 -0.076 0.000 1.055 127 H CB 0.355 30.108 29.762 -0.015 0.000 1.580 127 H HN 0.181 nan 8.280 nan 0.000 0.546 128 R N 1.017 121.558 120.500 0.067 0.000 2.236 128 R HA -0.016 4.342 4.340 0.030 0.000 0.208 128 R C -0.227 176.150 176.300 0.128 0.000 1.036 128 R CA 0.610 56.766 56.100 0.094 0.000 1.001 128 R CB 0.212 30.554 30.300 0.070 0.000 0.896 128 R HN 0.483 nan 8.270 nan 0.000 0.464 129 N N -3.587 115.182 118.700 0.115 0.000 3.521 129 N HA -0.073 4.685 4.740 0.030 0.000 0.228 129 N C -0.333 175.202 175.510 0.042 0.000 1.328 129 N CA -0.700 52.403 53.050 0.088 0.000 0.907 129 N CB -0.181 38.338 38.487 0.055 0.000 1.487 129 N HN -0.274 nan 8.380 nan 0.000 0.503 130 F N 0.687 120.464 119.950 -0.288 0.000 2.161 130 F HA -0.053 4.492 4.527 0.030 0.000 0.300 130 F C 2.058 177.738 175.800 -0.200 0.000 1.089 130 F CA 1.729 59.494 58.000 -0.392 0.000 1.282 130 F CB -0.221 38.205 39.000 -0.957 0.000 1.010 130 F HN 0.527 nan 8.300 nan 0.000 0.485 131 Q N 0.174 119.857 119.800 -0.195 0.000 2.124 131 Q HA -0.249 4.109 4.340 0.030 0.000 0.202 131 Q C 2.249 178.135 176.000 -0.190 0.000 0.977 131 Q CA 1.783 57.456 55.803 -0.217 0.000 0.850 131 Q CB -0.570 28.111 28.738 -0.094 0.000 0.901 131 Q HN 0.629 nan 8.270 nan 0.000 0.429 132 E N 0.766 120.887 120.200 -0.132 0.000 2.106 132 E HA -0.173 4.194 4.350 0.030 0.000 0.192 132 E C 1.558 178.029 176.600 -0.215 0.000 0.984 132 E CA 0.886 57.215 56.400 -0.118 0.000 0.806 132 E CB 0.196 29.845 29.700 -0.085 0.000 0.750 132 E HN 0.394 nan 8.360 nan 0.000 0.458 133 E N 0.300 120.347 120.200 -0.256 0.000 2.072 133 E HA -0.155 4.213 4.350 0.030 0.000 0.191 133 E C 2.158 178.549 176.600 -0.348 0.000 0.985 133 E CA 1.049 57.261 56.400 -0.313 0.000 0.801 133 E CB -0.033 29.613 29.700 -0.089 0.000 0.750 133 E HN 0.358 nan 8.360 nan 0.000 0.452 134 I N 1.339 121.643 120.570 -0.443 0.000 2.163 134 I HA -0.291 3.896 4.170 0.030 0.000 0.243 134 I C 2.202 178.202 176.117 -0.195 0.000 1.085 134 I CA 1.367 62.452 61.300 -0.358 0.000 1.347 134 I CB -0.246 37.507 38.000 -0.412 0.000 1.044 134 I HN 0.120 nan 8.210 nan 0.000 0.408 135 E N 0.244 120.349 120.200 -0.157 0.000 2.110 135 E HA -0.247 4.121 4.350 0.030 0.000 0.193 135 E C 2.073 178.623 176.600 -0.084 0.000 0.988 135 E CA 1.305 57.651 56.400 -0.090 0.000 0.804 135 E CB -0.185 29.485 29.700 -0.048 0.000 0.745 135 E HN 0.417 nan 8.360 nan 0.000 0.458 136 F N 1.275 121.067 119.950 -0.262 0.000 2.102 136 F HA -0.171 4.375 4.527 0.031 0.000 0.298 136 F C 1.921 177.530 175.800 -0.318 0.000 1.105 136 F CA 1.282 59.112 58.000 -0.284 0.000 1.239 136 F CB -0.012 38.738 39.000 -0.418 0.000 0.991 136 F HN -0.089 nan 8.300 nan 0.000 0.474 137 L N 0.064 121.159 121.223 -0.215 0.000 2.093 137 L HA -0.213 4.145 4.340 0.030 0.000 0.208 137 L C 2.047 178.768 176.870 -0.247 0.000 1.085 137 L CA 0.936 55.555 54.840 -0.369 0.000 0.755 137 L CB -0.786 40.757 42.059 -0.859 0.000 0.904 137 L HN 0.120 nan 8.230 nan 0.000 0.435 138 N N 0.325 118.942 118.700 -0.138 0.000 2.289 138 N HA -0.126 4.631 4.740 0.030 0.000 0.184 138 N C 1.751 177.176 175.510 -0.143 0.000 1.016 138 N CA 1.308 54.334 53.050 -0.040 0.000 0.872 138 N CB -0.170 38.303 38.487 -0.022 0.000 0.973 138 N HN 0.303 nan 8.380 nan 0.000 0.433 139 A N -0.052 122.621 122.820 -0.246 0.000 2.119 139 A HA 0.082 4.420 4.320 0.030 0.000 0.217 139 A C 2.073 179.440 177.584 -0.362 0.000 1.153 139 A CA 0.558 52.425 52.037 -0.283 0.000 0.692 139 A CB -0.181 18.621 19.000 -0.330 0.000 0.799 139 A HN 0.206 nan 8.150 nan 0.000 0.458 140 I N -2.606 117.668 120.570 -0.494 0.000 2.947 140 I HA 0.162 4.350 4.170 0.030 0.000 0.263 140 I C -0.040 175.647 176.117 -0.716 0.000 1.130 140 I CA 0.289 61.160 61.300 -0.715 0.000 1.448 140 I CB 0.135 37.487 38.000 -1.080 0.000 1.222 140 I HN 0.165 nan 8.210 nan 0.000 0.453 141 F N 1.670 121.506 119.950 -0.189 0.000 2.480 141 F HA 0.361 4.905 4.527 0.029 0.000 0.329 141 F C -1.590 174.137 175.800 -0.122 0.000 1.091 141 F CA -1.854 56.047 58.000 -0.164 0.000 0.972 141 F CB 0.959 39.827 39.000 -0.220 0.000 1.150 141 F HN -0.219 nan 8.300 nan 0.000 0.467 142 P HA -0.022 nan 4.420 nan 0.000 0.238 142 P C -0.140 177.138 177.300 -0.037 0.000 1.183 142 P CA 0.722 63.825 63.100 0.005 0.000 0.813 142 P CB 0.279 31.980 31.700 0.002 0.000 0.944 143 N N 0.409 119.056 118.700 -0.088 0.000 2.635 143 N HA 0.172 4.930 4.740 0.030 0.000 0.307 143 N C 0.408 175.744 175.510 -0.291 0.000 1.433 143 N CA -0.489 52.443 53.050 -0.197 0.000 0.973 143 N CB -0.356 37.960 38.487 -0.285 0.000 1.304 143 N HN -0.139 nan 8.380 nan 0.000 0.507 144 G N -0.416 108.252 108.800 -0.219 0.000 2.467 144 G HA2 0.576 4.554 3.960 0.030 0.000 0.257 144 G HA3 0.576 4.554 3.960 0.030 0.000 0.257 144 G C -0.843 173.721 174.900 -0.559 0.000 1.227 144 G CA -0.512 44.308 45.100 -0.467 0.000 0.835 144 G HN 0.503 nan 8.290 nan 0.000 0.556 145 A N 1.020 123.370 122.820 -0.784 0.000 2.411 145 A HA 0.783 5.120 4.320 0.030 0.000 0.285 145 A C 0.145 177.314 177.584 -0.692 0.000 1.129 145 A CA -0.051 51.643 52.037 -0.572 0.000 0.736 145 A CB 1.365 20.217 19.000 -0.246 0.000 1.186 145 A HN 1.382 nan 8.150 nan 0.000 0.445 146 G N 0.959 109.371 108.800 -0.647 0.000 2.388 146 G HA2 0.634 4.612 3.960 0.030 0.000 0.330 146 G HA3 0.634 4.612 3.960 0.030 0.000 0.330 146 G C -1.153 173.504 174.900 -0.404 0.000 1.142 146 G CA -0.359 44.573 45.100 -0.280 0.000 0.908 146 G HN 0.536 nan 8.290 nan 0.000 0.473 147 Y N -0.533 119.926 120.300 0.263 0.000 2.581 147 Y HA 0.603 5.170 4.550 0.029 0.000 0.345 147 Y C -0.154 175.830 175.900 0.141 0.000 1.036 147 Y CA -1.050 57.165 58.100 0.193 0.000 1.042 147 Y CB 2.400 40.960 38.460 0.165 0.000 1.289 147 Y HN 0.653 nan 8.280 nan 0.000 0.471 148 C N 4.419 123.873 119.300 0.257 0.000 2.381 148 C HA 0.729 5.207 4.460 0.030 0.000 0.328 148 C C -1.280 173.675 174.990 -0.058 0.000 1.190 148 C CA -0.792 58.241 59.018 0.024 0.000 1.369 148 C CB -0.630 27.170 27.740 0.099 0.000 2.029 148 C HN 0.678 nan 8.230 nan 0.000 0.448 149 M N 5.078 124.548 119.600 -0.216 0.000 2.300 149 M HA 0.622 5.120 4.480 0.030 0.000 0.348 149 M C 0.744 176.551 176.300 -0.821 0.000 1.151 149 M CA 0.625 55.703 55.300 -0.370 0.000 1.046 149 M CB 0.590 33.035 32.600 -0.259 0.000 1.647 149 M HN 1.251 nan 8.290 nan 0.000 0.451 150 G N 3.394 111.844 108.800 -0.584 0.000 2.698 150 G HA2 -0.170 3.808 3.960 0.030 0.000 0.225 150 G HA3 -0.170 3.808 3.960 0.030 0.000 0.225 150 G C -0.810 173.999 174.900 -0.152 0.000 1.345 150 G CA -0.983 43.912 45.100 -0.342 0.000 0.871 150 G HN 0.735 nan 8.290 nan 0.000 0.540 151 R N 0.091 120.562 120.500 -0.050 0.000 2.296 151 R HA 0.376 4.734 4.340 0.030 0.000 0.323 151 R C 1.035 177.307 176.300 -0.046 0.000 1.067 151 R CA -0.212 55.872 56.100 -0.027 0.000 0.946 151 R CB 0.313 30.619 30.300 0.009 0.000 0.991 151 R HN 0.509 nan 8.270 nan 0.000 0.448 152 M N 2.434 122.016 119.600 -0.031 0.000 2.252 152 M HA -0.015 4.483 4.480 0.030 0.000 0.333 152 M C 0.449 176.764 176.300 0.024 0.000 1.111 152 M CA 0.613 55.911 55.300 -0.002 0.000 1.140 152 M CB 0.166 32.795 32.600 0.048 0.000 1.538 152 M HN 0.684 nan 8.290 nan 0.000 0.448 153 N N -0.568 118.159 118.700 0.045 0.000 2.776 153 N HA -0.170 4.587 4.740 0.030 0.000 0.250 153 N C -0.669 174.865 175.510 0.041 0.000 1.112 153 N CA 0.976 54.056 53.050 0.051 0.000 0.733 153 N CB -0.584 37.933 38.487 0.050 0.000 1.097 153 N HN 0.705 nan 8.380 nan 0.000 0.558 154 S N -1.484 114.234 115.700 0.030 0.000 2.930 154 S HA 0.322 4.810 4.470 0.030 0.000 0.306 154 S C -1.837 172.783 174.600 0.033 0.000 1.238 154 S CA -0.808 57.414 58.200 0.037 0.000 1.000 154 S CB 0.583 63.804 63.200 0.034 0.000 1.342 154 S HN 0.143 nan 8.310 nan 0.000 0.575 155 D N 1.447 121.882 120.400 0.059 0.000 2.342 155 D HA 0.434 5.092 4.640 0.030 0.000 0.260 155 D C 0.144 176.498 176.300 0.090 0.000 1.278 155 D CA 0.255 54.310 54.000 0.091 0.000 0.910 155 D CB -0.070 40.807 40.800 0.129 0.000 1.079 155 D HN 0.721 nan 8.370 nan 0.000 0.496 156 C N 1.407 120.688 119.300 -0.032 0.000 3.259 156 C HA 0.835 5.313 4.460 0.030 0.000 0.328 156 C C -1.504 173.334 174.990 -0.253 0.000 1.425 156 C CA -1.214 57.657 59.018 -0.244 0.000 1.465 156 C CB 0.583 28.073 27.740 -0.417 0.000 1.890 156 C HN 0.734 nan 8.230 nan 0.000 0.450 157 W N 0.626 121.486 121.300 -0.733 0.000 3.097 157 W HA 0.677 5.354 4.660 0.028 0.000 0.335 157 W C -1.981 174.126 176.519 -0.686 0.000 1.114 157 W CA -0.680 56.330 57.345 -0.557 0.000 1.231 157 W CB 1.190 30.523 29.460 -0.212 0.000 1.388 157 W HN 0.793 nan 8.180 nan 0.000 0.485 158 Y N 6.051 125.798 120.300 -0.921 0.000 2.361 158 Y HA 0.687 5.255 4.550 0.029 0.000 0.332 158 Y C -0.334 174.765 175.900 -1.335 0.000 1.101 158 Y CA -1.208 56.171 58.100 -1.202 0.000 1.137 158 Y CB 1.766 39.168 38.460 -1.763 0.000 1.207 158 Y HN 0.297 nan 8.280 nan 0.000 0.463 159 L N 3.890 124.748 121.223 -0.608 0.000 2.464 159 L HA 0.501 4.859 4.340 0.030 0.000 0.266 159 L C -2.220 174.812 176.870 0.269 0.000 0.965 159 L CA -0.915 53.714 54.840 -0.351 0.000 0.833 159 L CB 1.575 43.370 42.059 -0.441 0.000 1.296 159 L HN 0.630 nan 8.230 nan 0.000 0.405 160 Y N 3.638 124.075 120.300 0.229 0.000 2.338 160 Y HA 0.710 5.277 4.550 0.030 0.000 0.333 160 Y C -0.565 175.478 175.900 0.239 0.000 0.968 160 Y CA -0.116 58.172 58.100 0.313 0.000 1.123 160 Y CB 1.770 40.498 38.460 0.448 0.000 1.165 160 Y HN 0.793 nan 8.280 nan 0.000 0.452 161 T N 5.733 120.259 114.554 -0.047 0.000 2.865 161 T HA 0.594 4.962 4.350 0.030 0.000 0.294 161 T C -1.577 172.935 174.700 -0.313 0.000 1.119 161 T CA -0.698 61.352 62.100 -0.083 0.000 1.007 161 T CB 0.935 69.639 68.868 -0.272 0.000 1.225 161 T HN 0.593 nan 8.240 nan 0.000 0.515 162 L N 2.578 123.576 121.223 -0.374 0.000 2.295 162 L HA 0.465 4.822 4.340 0.030 0.000 0.285 162 L C -0.477 176.049 176.870 -0.574 0.000 1.035 162 L CA -0.829 53.629 54.840 -0.636 0.000 0.806 162 L CB 1.431 42.882 42.059 -1.013 0.000 1.214 162 L HN 0.659 nan 8.230 nan 0.000 0.426 163 D N 2.922 123.023 120.400 -0.499 0.000 2.468 163 D HA 0.244 4.902 4.640 0.030 0.000 0.218 163 D C -0.900 175.232 176.300 -0.280 0.000 1.155 163 D CA -0.195 53.650 54.000 -0.259 0.000 0.924 163 D CB 0.124 40.846 40.800 -0.130 0.000 1.029 163 D HN 0.020 nan 8.370 nan 0.000 0.515 164 F N 3.513 123.453 119.950 -0.016 0.000 2.411 164 F HA 0.311 4.856 4.527 0.030 0.000 0.355 164 F C -0.934 174.879 175.800 0.023 0.000 1.117 164 F CA -2.181 55.815 58.000 -0.006 0.000 1.139 164 F CB 1.299 40.293 39.000 -0.010 0.000 1.120 164 F HN 0.297 nan 8.300 nan 0.000 0.493 165 P HA -0.181 nan 4.420 nan 0.000 0.217 165 P C -0.062 177.312 177.300 0.125 0.000 1.151 165 P CA 1.473 64.652 63.100 0.131 0.000 0.849 165 P CB 0.334 32.097 31.700 0.106 0.000 0.787 172 Q N -0.114 119.707 119.800 0.035 0.000 2.199 172 Q HA 0.574 4.932 4.340 0.030 0.000 0.232 172 Q C -2.924 173.092 176.000 0.028 0.000 0.969 172 Q CA -1.848 53.975 55.803 0.033 0.000 0.925 172 Q CB -0.559 28.206 28.738 0.045 0.000 1.198 172 Q HN 0.419 nan 8.270 nan 0.000 0.494 173 P HA 0.103 nan 4.420 nan 0.000 0.263 173 P C -1.241 176.093 177.300 0.055 0.000 1.195 173 P CA 0.697 63.813 63.100 0.027 0.000 0.762 173 P CB 0.363 32.081 31.700 0.030 0.000 0.799 174 D N 1.840 122.277 120.400 0.061 0.000 2.837 174 D HA 0.405 5.062 4.640 0.030 0.000 0.220 174 D C -1.540 174.878 176.300 0.196 0.000 1.236 174 D CA -0.359 53.724 54.000 0.138 0.000 0.838 174 D CB 1.222 42.148 40.800 0.210 0.000 1.647 174 D HN 0.206 nan 8.370 nan 0.000 0.486 175 Q N 1.048 120.970 119.800 0.204 0.000 2.472 175 Q HA 0.590 4.948 4.340 0.030 0.000 0.281 175 Q C -1.645 174.420 176.000 0.109 0.000 0.997 175 Q CA -0.746 55.181 55.803 0.207 0.000 0.828 175 Q CB 1.369 30.215 28.738 0.180 0.000 1.443 175 Q HN 0.341 nan 8.270 nan 0.000 0.390 176 T N 1.763 116.362 114.554 0.076 0.000 3.071 176 T HA 0.531 4.899 4.350 0.030 0.000 0.311 176 T C -1.290 173.361 174.700 -0.083 0.000 1.042 176 T CA -0.541 61.553 62.100 -0.011 0.000 1.028 176 T CB 1.224 70.102 68.868 0.017 0.000 1.068 176 T HN 0.555 nan 8.240 nan 0.000 0.451 177 L N 2.908 124.012 121.223 -0.198 0.000 2.341 177 L HA 0.715 5.073 4.340 0.030 0.000 0.278 177 L C -0.693 176.125 176.870 -0.087 0.000 1.005 177 L CA -0.135 54.559 54.840 -0.243 0.000 0.818 177 L CB 1.389 43.196 42.059 -0.420 0.000 1.259 177 L HN 0.605 nan 8.230 nan 0.000 0.418 178 E N 5.462 125.628 120.200 -0.057 0.000 2.248 178 E HA 0.523 4.891 4.350 0.030 0.000 0.267 178 E C -1.316 175.299 176.600 0.025 0.000 0.877 178 E CA -0.546 55.867 56.400 0.022 0.000 0.759 178 E CB 2.601 32.320 29.700 0.031 0.000 1.182 178 E HN 0.529 nan 8.360 nan 0.000 0.418 179 I N 3.945 124.576 120.570 0.102 0.000 2.448 179 I HA 0.247 4.435 4.170 0.030 0.000 0.281 179 I C -0.814 175.293 176.117 -0.016 0.000 1.027 179 I CA -0.452 60.860 61.300 0.020 0.000 1.111 179 I CB 0.867 38.814 38.000 -0.087 0.000 1.236 179 I HN 0.279 nan 8.210 nan 0.000 0.452 180 L N 6.947 128.174 121.223 0.008 0.000 2.262 180 L HA 0.563 4.920 4.340 0.030 0.000 0.288 180 L C -0.336 176.495 176.870 -0.065 0.000 1.035 180 L CA -0.278 54.526 54.840 -0.061 0.000 0.820 180 L CB 0.826 42.973 42.059 0.146 0.000 1.204 180 L HN 0.544 nan 8.230 nan 0.000 0.424 181 M N 2.162 121.583 119.600 -0.298 0.000 2.404 181 M HA 0.529 5.027 4.480 0.030 0.000 0.338 181 M C -0.311 175.924 176.300 -0.109 0.000 1.150 181 M CA -0.078 55.137 55.300 -0.141 0.000 1.016 181 M CB 2.216 34.691 32.600 -0.208 0.000 1.672 181 M HN 0.467 nan 8.290 nan 0.000 0.448 182 S N 0.338 116.105 115.700 0.111 0.000 2.661 182 S HA 0.413 4.901 4.470 0.030 0.000 0.285 182 S C -0.890 173.814 174.600 0.173 0.000 1.138 182 S CA -0.986 57.330 58.200 0.194 0.000 0.855 182 S CB 1.667 65.029 63.200 0.270 0.000 1.136 182 S HN 0.782 nan 8.310 nan 0.000 0.484 183 E N 0.442 120.743 120.200 0.169 0.000 2.210 183 E HA -0.208 4.159 4.350 0.030 0.000 0.201 183 E C -1.068 175.615 176.600 0.137 0.000 1.339 183 E CA 0.075 56.561 56.400 0.142 0.000 0.699 183 E CB -1.525 28.260 29.700 0.140 0.000 1.126 183 E HN 0.280 nan 8.360 nan 0.000 0.355 184 L N 0.414 121.714 121.223 0.129 0.000 2.439 184 L HA 0.187 4.545 4.340 0.030 0.000 0.261 184 L C 0.838 177.784 176.870 0.126 0.000 1.153 184 L CA -0.055 54.866 54.840 0.135 0.000 0.808 184 L CB 0.453 42.593 42.059 0.136 0.000 1.126 184 L HN 0.121 nan 8.230 nan 0.000 0.460 185 D N 1.640 122.117 120.400 0.129 0.000 2.487 185 D HA 0.007 4.665 4.640 0.030 0.000 0.243 185 D C -1.705 174.656 176.300 0.102 0.000 1.154 185 D CA -0.743 53.317 54.000 0.099 0.000 0.876 185 D CB 1.014 41.866 40.800 0.087 0.000 1.161 185 D HN 0.262 nan 8.370 nan 0.000 0.478 186 P HA -0.163 nan 4.420 nan 0.000 0.215 186 P C 0.800 178.125 177.300 0.043 0.000 1.153 186 P CA 1.423 64.556 63.100 0.055 0.000 0.853 186 P CB 0.111 31.824 31.700 0.022 0.000 0.788 187 A N -0.762 122.074 122.820 0.026 0.000 1.930 187 A HA -0.138 4.200 4.320 0.030 0.000 0.217 187 A C 2.307 179.900 177.584 0.015 0.000 1.175 187 A CA 1.645 53.684 52.037 0.002 0.000 0.627 187 A CB -1.644 17.351 19.000 -0.009 0.000 0.815 187 A HN 0.020 nan 8.150 nan 0.000 0.443 188 V N -0.010 119.941 119.914 0.063 0.000 2.307 188 V HA -0.268 3.870 4.120 0.030 0.000 0.245 188 V C 2.628 178.848 176.094 0.209 0.000 1.045 188 V CA 1.926 64.291 62.300 0.109 0.000 1.024 188 V CB -0.651 31.277 31.823 0.174 0.000 0.651 188 V HN 0.498 nan 8.190 nan 0.000 0.449 189 M N -0.184 119.582 119.600 0.276 0.000 2.279 189 M HA -0.163 4.335 4.480 0.030 0.000 0.264 189 M C 1.954 178.476 176.300 0.369 0.000 1.062 189 M CA 1.561 57.115 55.300 0.424 0.000 1.099 189 M CB -1.372 31.421 32.600 0.322 0.000 1.394 189 M HN 0.439 nan 8.290 nan 0.000 0.426 190 D N 0.258 120.739 120.400 0.135 0.000 2.218 190 D HA -0.171 4.487 4.640 0.030 0.000 0.204 190 D C 1.874 178.179 176.300 0.008 0.000 0.976 190 D CA 1.067 55.080 54.000 0.023 0.000 0.853 190 D CB 0.128 40.873 40.800 -0.091 0.000 0.939 190 D HN 0.443 nan 8.370 nan 0.000 0.481 191 Q N -1.147 118.527 119.800 -0.209 0.000 2.291 191 Q HA -0.080 4.278 4.340 0.030 0.000 0.205 191 Q C 0.586 176.240 176.000 -0.577 0.000 0.970 191 Q CA 0.666 56.164 55.803 -0.507 0.000 0.876 191 Q CB -0.015 28.171 28.738 -0.920 0.000 0.935 191 Q HN 0.441 nan 8.270 nan 0.000 0.455 192 F N -0.771 119.298 119.950 0.197 0.000 2.819 192 F HA 0.211 4.753 4.527 0.025 0.000 0.294 192 F C -0.474 175.430 175.800 0.173 0.000 1.166 192 F CA -0.492 57.618 58.000 0.182 0.000 1.374 192 F CB 0.310 39.391 39.000 0.135 0.000 0.956 192 F HN -0.090 nan 8.300 nan 0.000 0.509 193 Y N 0.335 120.725 120.300 0.150 0.000 2.376 193 Y HA 0.437 5.000 4.550 0.022 0.000 0.340 193 Y C 0.334 176.294 175.900 0.101 0.000 0.965 193 Y CA -1.706 56.473 58.100 0.132 0.000 1.078 193 Y CB 1.244 39.753 38.460 0.081 0.000 1.193 193 Y HN -0.046 nan 8.280 nan 0.000 0.452 194 M N 4.536 124.267 119.600 0.218 0.000 2.260 194 M HA 0.081 4.579 4.480 0.030 0.000 0.348 194 M C -0.642 175.738 176.300 0.134 0.000 1.342 194 M CA 1.160 56.553 55.300 0.155 0.000 1.040 194 M CB 0.159 32.832 32.600 0.122 0.000 1.810 194 M HN 0.526 nan 8.290 nan 0.000 0.453 195 K N 1.884 122.340 120.400 0.093 0.000 2.464 195 K HA 0.321 4.659 4.320 0.030 0.000 0.253 195 K C -1.462 175.165 176.600 0.046 0.000 0.933 195 K CA -1.109 55.216 56.287 0.063 0.000 0.801 195 K CB 1.705 34.231 32.500 0.044 0.000 1.271 195 K HN 0.483 nan 8.250 nan 0.000 0.430 196 D N 0.890 121.311 120.400 0.036 0.000 2.493 196 D HA 0.091 4.749 4.640 0.030 0.000 0.240 196 D C 1.285 177.598 176.300 0.021 0.000 1.142 196 D CA 1.504 55.521 54.000 0.028 0.000 0.872 196 D CB 0.793 41.607 40.800 0.022 0.000 1.173 196 D HN 0.821 nan 8.370 nan 0.000 0.467 197 G N 1.118 109.930 108.800 0.020 0.000 2.184 197 G HA2 -0.242 3.735 3.960 0.030 0.000 0.264 197 G HA3 -0.242 3.735 3.960 0.030 0.000 0.264 197 G C 0.139 175.050 174.900 0.018 0.000 0.975 197 G CA 0.249 45.359 45.100 0.016 0.000 0.642 197 G HN 0.505 nan 8.290 nan 0.000 0.536 198 V N 2.162 122.090 119.914 0.024 0.000 2.378 198 V HA 0.661 4.799 4.120 0.030 0.000 0.288 198 V C 0.799 176.919 176.094 0.043 0.000 1.016 198 V CA -0.060 62.256 62.300 0.028 0.000 0.840 198 V CB 1.265 33.101 31.823 0.022 0.000 0.994 198 V HN 0.698 nan 8.190 nan 0.000 0.431 199 T N 2.055 116.635 114.554 0.044 0.000 2.881 199 T HA 0.600 4.968 4.350 0.030 0.000 0.278 199 T C 1.406 176.160 174.700 0.090 0.000 0.982 199 T CA 0.104 62.237 62.100 0.054 0.000 0.989 199 T CB 1.823 70.715 68.868 0.039 0.000 1.058 199 T HN 0.683 nan 8.240 nan 0.000 0.529 200 A N 0.456 123.337 122.820 0.100 0.000 1.972 200 A HA -0.048 4.290 4.320 0.030 0.000 0.219 200 A C 2.332 180.030 177.584 0.190 0.000 1.169 200 A CA 1.865 54.007 52.037 0.175 0.000 0.635 200 A CB -0.906 18.142 19.000 0.079 0.000 0.810 200 A HN 0.966 nan 8.150 nan 0.000 0.446 201 K N -0.456 120.009 120.400 0.109 0.000 2.057 201 K HA -0.177 4.161 4.320 0.030 0.000 0.206 201 K C 1.354 178.012 176.600 0.096 0.000 1.050 201 K CA 1.547 57.892 56.287 0.096 0.000 0.935 201 K CB -0.192 32.342 32.500 0.056 0.000 0.715 201 K HN 0.367 nan 8.250 nan 0.000 0.439 202 D N 0.406 120.851 120.400 0.074 0.000 2.104 202 D HA -0.162 4.495 4.640 0.030 0.000 0.194 202 D C 1.991 178.321 176.300 0.051 0.000 0.994 202 D CA 1.249 55.280 54.000 0.050 0.000 0.830 202 D CB -0.305 40.515 40.800 0.033 0.000 0.959 202 D HN 0.039 nan 8.370 nan 0.000 0.452 203 V N 1.147 121.105 119.914 0.074 0.000 2.287 203 V HA -0.252 3.885 4.120 0.030 0.000 0.248 203 V C 2.538 178.680 176.094 0.080 0.000 1.053 203 V CA 2.032 64.357 62.300 0.042 0.000 1.027 203 V CB -0.886 30.995 31.823 0.097 0.000 0.646 203 V HN 0.234 nan 8.190 nan 0.000 0.447 204 T N -0.366 114.307 114.554 0.198 0.000 2.720 204 T HA -0.262 4.106 4.350 0.030 0.000 0.268 204 T C 2.013 176.799 174.700 0.143 0.000 1.037 204 T CA 2.028 64.266 62.100 0.229 0.000 1.144 204 T CB -0.237 68.799 68.868 0.279 0.000 0.864 204 T HN 0.457 nan 8.240 nan 0.000 0.444 205 R N 1.029 121.590 120.500 0.101 0.000 2.052 205 R HA -0.035 4.323 4.340 0.030 0.000 0.226 205 R C 2.275 178.592 176.300 0.027 0.000 1.145 205 R CA 1.476 57.617 56.100 0.068 0.000 0.952 205 R CB -0.141 30.192 30.300 0.055 0.000 0.847 205 R HN 0.418 nan 8.270 nan 0.000 0.431 206 E N 0.430 120.634 120.200 0.006 0.000 2.209 206 E HA -0.145 4.223 4.350 0.030 0.000 0.196 206 E C 1.763 178.328 176.600 -0.059 0.000 0.993 206 E CA 1.573 57.956 56.400 -0.029 0.000 0.819 206 E CB 0.038 29.715 29.700 -0.040 0.000 0.745 206 E HN 0.474 nan 8.360 nan 0.000 0.477 207 S N -1.016 114.647 115.700 -0.062 0.000 2.527 207 S HA 0.138 4.626 4.470 0.030 0.000 0.222 207 S C 1.663 176.204 174.600 -0.098 0.000 0.985 207 S CA 0.367 58.512 58.200 -0.091 0.000 0.921 207 S CB 0.497 63.667 63.200 -0.051 0.000 0.772 207 S HN 0.375 nan 8.310 nan 0.000 0.529 208 G N 1.084 109.851 108.800 -0.055 0.000 2.175 208 G HA2 -0.245 3.732 3.960 0.030 0.000 0.244 208 G HA3 -0.245 3.732 3.960 0.030 0.000 0.244 208 G C 0.589 175.470 174.900 -0.031 0.000 0.982 208 G CA 0.300 45.361 45.100 -0.066 0.000 0.641 208 G HN 0.526 nan 8.290 nan 0.000 0.527 209 I N 0.098 120.692 120.570 0.040 0.000 2.202 209 I HA -0.114 4.074 4.170 0.030 0.000 0.242 209 I C 2.795 179.120 176.117 0.346 0.000 1.091 209 I CA 1.711 63.129 61.300 0.195 0.000 1.368 209 I CB -0.319 37.851 38.000 0.285 0.000 1.058 209 I HN 0.312 nan 8.210 nan 0.000 0.410 210 R N 1.057 121.730 120.500 0.287 0.000 2.113 210 R HA -0.243 4.115 4.340 0.030 0.000 0.244 210 R C 1.209 177.676 176.300 0.279 0.000 1.142 210 R CA 2.263 58.558 56.100 0.325 0.000 0.953 210 R CB -0.258 30.158 30.300 0.192 0.000 0.860 210 R HN 0.323 nan 8.270 nan 0.000 0.438 211 D N 0.371 120.849 120.400 0.130 0.000 2.336 211 D HA -0.016 4.642 4.640 0.030 0.000 0.229 211 D C 1.637 177.908 176.300 -0.047 0.000 1.061 211 D CA 0.236 54.260 54.000 0.040 0.000 0.875 211 D CB 0.111 40.915 40.800 0.006 0.000 0.904 211 D HN 0.331 nan 8.370 nan 0.000 0.525 212 L N -0.220 120.959 121.223 -0.073 0.000 2.083 212 L HA -0.016 4.342 4.340 0.030 0.000 0.209 212 L C 0.991 177.633 176.870 -0.379 0.000 1.083 212 L CA 1.018 55.721 54.840 -0.228 0.000 0.752 212 L CB 0.078 42.012 42.059 -0.208 0.000 0.899 212 L HN -0.033 nan 8.230 nan 0.000 0.433 213 I N -0.267 119.974 120.570 -0.548 0.000 2.714 213 I HA 0.250 4.438 4.170 0.030 0.000 0.276 213 I C -2.389 173.633 176.117 -0.159 0.000 1.196 213 I CA -1.757 59.224 61.300 -0.532 0.000 1.068 213 I CB 1.325 38.627 38.000 -1.164 0.000 1.291 213 I HN -0.189 nan 8.210 nan 0.000 0.530 214 P HA 0.056 nan 4.420 nan 0.000 0.269 214 P C 0.967 178.310 177.300 0.072 0.000 1.211 214 P CA 0.666 63.785 63.100 0.032 0.000 0.781 214 P CB 0.563 32.261 31.700 -0.003 0.000 0.877 215 G N 0.150 109.008 108.800 0.097 0.000 2.179 215 G HA2 -0.217 3.761 3.960 0.030 0.000 0.257 215 G HA3 -0.217 3.761 3.960 0.030 0.000 0.257 215 G C 0.155 175.144 174.900 0.148 0.000 1.010 215 G CA 0.037 45.197 45.100 0.100 0.000 0.736 215 G HN 0.557 nan 8.290 nan 0.000 0.513 216 S N -1.195 114.642 115.700 0.229 0.000 2.578 216 S HA 0.625 5.113 4.470 0.030 0.000 0.283 216 S C 0.489 175.201 174.600 0.186 0.000 1.195 216 S CA -0.602 57.775 58.200 0.295 0.000 1.050 216 S CB 2.315 65.887 63.200 0.620 0.000 1.012 216 S HN 0.532 nan 8.310 nan 0.000 0.511 217 V N 3.810 123.805 119.914 0.135 0.000 2.461 217 V HA 0.375 4.513 4.120 0.030 0.000 0.275 217 V C -0.211 175.892 176.094 0.015 0.000 1.047 217 V CA -0.087 62.255 62.300 0.070 0.000 0.955 217 V CB 0.342 32.202 31.823 0.060 0.000 0.988 217 V HN 0.671 nan 8.190 nan 0.000 0.471 218 I N 4.117 124.680 120.570 -0.010 0.000 2.465 218 I HA 0.444 4.631 4.170 0.030 0.000 0.291 218 I C -0.926 175.144 176.117 -0.079 0.000 1.014 218 I CA -0.482 60.767 61.300 -0.086 0.000 1.093 218 I CB 2.209 40.169 38.000 -0.067 0.000 1.267 218 I HN 0.489 nan 8.210 nan 0.000 0.431 219 D N 5.600 125.925 120.400 -0.126 0.000 2.471 219 D HA 0.674 5.332 4.640 0.030 0.000 0.245 219 D C -1.059 175.138 176.300 -0.171 0.000 1.116 219 D CA -0.126 53.800 54.000 -0.123 0.000 0.853 219 D CB 1.652 42.378 40.800 -0.125 0.000 1.123 219 D HN 0.628 nan 8.370 nan 0.000 0.540 220 A N 2.709 125.431 122.820 -0.163 0.000 2.413 220 A HA 0.832 5.170 4.320 0.030 0.000 0.307 220 A C -0.557 176.867 177.584 -0.266 0.000 1.087 220 A CA -0.573 51.300 52.037 -0.273 0.000 0.750 220 A CB 1.789 20.681 19.000 -0.180 0.000 1.296 220 A HN 0.410 nan 8.150 nan 0.000 0.423 221 T N 2.733 117.052 114.554 -0.391 0.000 2.952 221 T HA 0.502 4.870 4.350 0.030 0.000 0.305 221 T C -0.653 173.890 174.700 -0.261 0.000 1.064 221 T CA -0.494 61.410 62.100 -0.327 0.000 1.008 221 T CB 1.159 69.762 68.868 -0.442 0.000 1.078 221 T HN 0.571 nan 8.240 nan 0.000 0.459 222 M N 2.965 122.498 119.600 -0.112 0.000 2.300 222 M HA 0.524 5.022 4.480 0.030 0.000 0.348 222 M C -0.948 175.341 176.300 -0.018 0.000 1.151 222 M CA -0.546 54.825 55.300 0.118 0.000 1.046 222 M CB 0.816 33.519 32.600 0.170 0.000 1.647 222 M HN 0.510 nan 8.290 nan 0.000 0.451 223 F N 1.279 121.269 119.950 0.068 0.000 2.408 223 F HA 0.350 4.895 4.527 0.030 0.000 0.325 223 F C 0.568 176.388 175.800 0.033 0.000 1.082 223 F CA -0.589 57.434 58.000 0.038 0.000 1.032 223 F CB 0.833 39.853 39.000 0.032 0.000 1.259 223 F HN 0.476 nan 8.300 nan 0.000 0.503 224 N N 2.043 120.877 118.700 0.223 0.000 2.422 224 N HA 0.310 5.068 4.740 0.030 0.000 0.266 224 N C -1.808 173.776 175.510 0.124 0.000 1.007 224 N CA -1.025 52.107 53.050 0.137 0.000 0.941 224 N CB 0.901 39.446 38.487 0.096 0.000 1.115 224 N HN 0.329 nan 8.380 nan 0.000 0.492 225 P HA 0.190 nan 4.420 nan 0.000 0.257 225 P C -0.532 176.800 177.300 0.054 0.000 1.241 225 P CA 0.028 63.186 63.100 0.096 0.000 0.816 225 P CB 0.176 31.946 31.700 0.116 0.000 1.150 226 C N -2.532 116.748 119.300 -0.033 0.000 3.241 226 C HA 0.946 5.423 4.460 0.030 0.000 0.312 226 C C -0.063 174.919 174.990 -0.014 0.000 1.350 226 C CA -0.127 58.764 59.018 -0.211 0.000 1.415 226 C CB 1.383 28.554 27.740 -0.949 0.000 1.770 226 C HN 0.509 nan 8.230 nan 0.000 0.466 227 G N -0.013 108.821 108.800 0.056 0.000 2.525 227 G HA2 0.439 4.417 3.960 0.030 0.000 0.685 227 G HA3 0.439 4.417 3.960 0.030 0.000 0.685 227 G C -1.646 173.528 174.900 0.456 0.000 1.285 227 G CA -0.118 45.069 45.100 0.145 0.000 0.849 227 G HN 2.404 nan 8.290 nan 0.000 0.653 228 Y N 0.311 120.759 120.300 0.248 0.000 2.519 228 Y HA 0.713 5.280 4.550 0.028 0.000 0.336 228 Y C -0.584 175.461 175.900 0.242 0.000 1.089 228 Y CA -0.382 57.911 58.100 0.322 0.000 1.025 228 Y CB 2.012 40.636 38.460 0.273 0.000 1.318 228 Y HN 1.042 nan 8.280 nan 0.000 0.452 229 S N 5.439 121.021 115.700 -0.196 0.000 2.546 229 S HA 0.817 5.305 4.470 0.030 0.000 0.274 229 S C -1.376 172.879 174.600 -0.576 0.000 1.121 229 S CA -0.704 57.390 58.200 -0.176 0.000 0.887 229 S CB 1.787 65.182 63.200 0.326 0.000 1.094 229 S HN 0.774 nan 8.310 nan 0.000 0.474 230 M N 1.188 120.522 119.600 -0.442 0.000 2.520 230 M HA 0.704 5.202 4.480 0.030 0.000 0.280 230 M C -2.019 174.108 176.300 -0.288 0.000 1.232 230 M CA -0.515 54.577 55.300 -0.346 0.000 0.892 230 M CB 1.393 33.858 32.600 -0.224 0.000 1.728 230 M HN 0.281 nan 8.290 nan 0.000 0.475 231 N N 0.363 118.908 118.700 -0.258 0.000 2.238 231 N HA 0.862 5.620 4.740 0.030 0.000 0.302 231 N C -1.338 173.966 175.510 -0.344 0.000 1.072 231 N CA -0.294 52.659 53.050 -0.162 0.000 0.792 231 N CB 2.455 40.868 38.487 -0.124 0.000 1.425 231 N HN 1.080 nan 8.380 nan 0.000 0.478 232 G N 0.389 108.880 108.800 -0.516 0.000 2.571 232 G HA2 0.787 4.765 3.960 0.030 0.000 0.304 232 G HA3 0.787 4.765 3.960 0.030 0.000 0.304 232 G C -0.963 173.854 174.900 -0.139 0.000 1.314 232 G CA -0.452 44.207 45.100 -0.735 0.000 0.975 232 G HN 0.351 nan 8.290 nan 0.000 0.485 233 M N 1.105 120.766 119.600 0.101 0.000 2.421 233 M HA 0.411 4.908 4.480 0.030 0.000 0.287 233 M C -0.724 175.712 176.300 0.228 0.000 1.183 233 M CA -0.779 54.656 55.300 0.225 0.000 0.916 233 M CB 3.230 35.947 32.600 0.194 0.000 1.701 233 M HN 0.256 nan 8.290 nan 0.000 0.470 234 K N 0.240 120.771 120.400 0.218 0.000 2.221 234 K HA 0.462 4.800 4.320 0.030 0.000 0.243 234 K C 0.817 177.491 176.600 0.123 0.000 0.968 234 K CA -0.366 56.019 56.287 0.163 0.000 0.846 234 K CB 1.955 34.539 32.500 0.140 0.000 1.141 234 K HN 0.849 nan 8.250 nan 0.000 0.434 235 S N 0.033 115.790 115.700 0.096 0.000 2.419 235 S HA -0.167 4.321 4.470 0.030 0.000 0.233 235 S C 1.108 175.753 174.600 0.075 0.000 1.016 235 S CA 1.679 59.927 58.200 0.079 0.000 0.974 235 S CB -0.364 62.874 63.200 0.064 0.000 0.786 235 S HN 0.747 nan 8.310 nan 0.000 0.492 236 D N 0.621 121.065 120.400 0.072 0.000 2.352 236 D HA 0.238 4.896 4.640 0.030 0.000 0.232 236 D C 1.357 177.703 176.300 0.076 0.000 1.055 236 D CA 0.607 54.645 54.000 0.064 0.000 0.891 236 D CB -0.713 40.116 40.800 0.049 0.000 0.897 236 D HN 0.627 nan 8.370 nan 0.000 0.529 237 G N -0.778 108.080 108.800 0.097 0.000 2.176 237 G HA2 -0.242 3.736 3.960 0.030 0.000 0.232 237 G HA3 -0.242 3.736 3.960 0.030 0.000 0.232 237 G C 0.335 175.317 174.900 0.137 0.000 0.986 237 G CA 0.141 45.310 45.100 0.115 0.000 0.643 237 G HN 0.439 nan 8.290 nan 0.000 0.522 238 T N 1.269 115.894 114.554 0.118 0.000 2.870 238 T HA 0.527 4.895 4.350 0.030 0.000 0.300 238 T C -0.099 174.707 174.700 0.176 0.000 0.989 238 T CA 0.843 62.999 62.100 0.093 0.000 1.139 238 T CB 0.633 69.540 68.868 0.066 0.000 0.920 238 T HN 0.829 nan 8.240 nan 0.000 0.537 239 Y N 1.212 121.539 120.300 0.045 0.000 2.570 239 Y HA 0.839 5.406 4.550 0.029 0.000 0.345 239 Y C -1.494 174.461 175.900 0.092 0.000 1.014 239 Y CA -1.857 56.237 58.100 -0.009 0.000 1.063 239 Y CB 1.501 39.688 38.460 -0.455 0.000 1.272 239 Y HN 0.727 nan 8.280 nan 0.000 0.477 240 W N 1.203 122.392 121.300 -0.186 0.000 3.296 240 W HA 0.637 5.314 4.660 0.029 0.000 0.314 240 W C -2.308 174.188 176.519 -0.037 0.000 1.238 240 W CA -1.153 55.997 57.345 -0.325 0.000 1.193 240 W CB 1.279 30.530 29.460 -0.348 0.000 1.383 240 W HN 0.911 nan 8.180 nan 0.000 0.545 241 T N 2.301 116.855 114.554 -0.001 0.000 2.956 241 T HA 0.730 5.098 4.350 0.030 0.000 0.312 241 T C -1.596 173.041 174.700 -0.105 0.000 1.151 241 T CA -0.359 61.737 62.100 -0.006 0.000 1.024 241 T CB 1.347 70.382 68.868 0.278 0.000 1.140 241 T HN 0.420 nan 8.240 nan 0.000 0.473 242 I N 4.563 125.012 120.570 -0.201 0.000 2.533 242 I HA 0.476 4.664 4.170 0.030 0.000 0.290 242 I C -0.713 175.155 176.117 -0.415 0.000 1.056 242 I CA -0.906 60.322 61.300 -0.120 0.000 1.057 242 I CB 1.967 40.073 38.000 0.176 0.000 1.240 242 I HN 0.604 nan 8.210 nan 0.000 0.423 243 H N 6.782 125.872 119.070 0.034 0.000 2.589 243 H HA 0.590 5.163 4.556 0.029 0.000 0.351 243 H C -0.988 174.312 175.328 -0.046 0.000 1.074 243 H CA -0.497 55.571 56.048 0.034 0.000 1.203 243 H CB 2.620 32.407 29.762 0.042 0.000 1.558 243 H HN 0.366 nan 8.280 nan 0.000 0.522 244 I N 2.102 122.705 120.570 0.055 0.000 2.465 244 I HA 0.182 4.369 4.170 0.030 0.000 0.291 244 I C -0.059 176.067 176.117 0.016 0.000 1.014 244 I CA -0.415 60.835 61.300 -0.083 0.000 1.093 244 I CB 2.169 39.946 38.000 -0.371 0.000 1.267 244 I HN 0.399 nan 8.210 nan 0.000 0.431 245 T N 7.151 121.742 114.554 0.062 0.000 3.060 245 T HA 0.258 4.625 4.350 0.030 0.000 0.367 245 T C -1.787 172.976 174.700 0.105 0.000 1.229 245 T CA -1.038 61.129 62.100 0.112 0.000 1.104 245 T CB 1.189 70.192 68.868 0.224 0.000 1.083 245 T HN 0.460 nan 8.240 nan 0.000 0.524 246 P HA 0.037 nan 4.420 nan 0.000 0.236 246 P C 0.027 177.402 177.300 0.125 0.000 1.177 246 P CA 0.206 63.395 63.100 0.149 0.000 0.773 246 P CB 0.319 32.169 31.700 0.251 0.000 0.878 247 E N 2.545 122.709 120.200 -0.059 0.000 2.585 247 E HA -0.031 4.337 4.350 0.030 0.000 0.252 247 E C -1.172 175.232 176.600 -0.328 0.000 0.981 247 E CA -0.941 55.305 56.400 -0.256 0.000 0.943 247 E CB 0.015 29.250 29.700 -0.775 0.000 0.923 247 E HN 0.278 nan 8.360 nan 0.000 0.486 248 P HA -0.201 nan 4.420 nan 0.000 0.218 248 P C 0.223 177.444 177.300 -0.130 0.000 1.148 248 P CA 1.244 64.290 63.100 -0.090 0.000 0.822 248 P CB 0.391 32.072 31.700 -0.032 0.000 0.784 249 E N -0.617 119.424 120.200 -0.266 0.000 2.347 249 E HA -0.044 4.324 4.350 0.030 0.000 0.196 249 E C 0.556 177.186 176.600 0.049 0.000 1.008 249 E CA 0.803 57.143 56.400 -0.100 0.000 0.852 249 E CB -0.554 29.148 29.700 0.003 0.000 0.783 249 E HN 0.534 nan 8.360 nan 0.000 0.505 250 F N -1.866 118.136 119.950 0.087 0.000 2.453 250 F HA 0.342 4.890 4.527 0.035 0.000 0.382 250 F C -0.368 175.502 175.800 0.117 0.000 1.495 250 F CA -1.365 56.685 58.000 0.084 0.000 1.071 250 F CB -0.708 38.321 39.000 0.048 0.000 1.577 250 F HN -0.183 nan 8.300 nan 0.000 0.508 251 S N 0.596 116.367 115.700 0.118 0.000 2.552 251 S HA 0.420 4.908 4.470 0.030 0.000 0.289 251 S C -0.943 173.827 174.600 0.284 0.000 1.304 251 S CA 0.079 58.373 58.200 0.156 0.000 1.063 251 S CB 1.144 64.406 63.200 0.104 0.000 0.848 251 S HN 0.596 nan 8.310 nan 0.000 0.499 252 Y N 1.258 121.605 120.300 0.079 0.000 2.480 252 Y HA 0.532 5.098 4.550 0.027 0.000 0.329 252 Y C -1.667 174.212 175.900 -0.035 0.000 1.127 252 Y CA -0.909 57.222 58.100 0.052 0.000 1.037 252 Y CB 1.531 40.047 38.460 0.094 0.000 1.320 252 Y HN 0.700 nan 8.280 nan 0.000 0.446 253 V N 4.969 124.506 119.914 -0.629 0.000 2.623 253 V HA 0.583 4.720 4.120 0.030 0.000 0.304 253 V C -0.909 174.754 176.094 -0.718 0.000 1.054 253 V CA -0.569 61.355 62.300 -0.626 0.000 0.882 253 V CB 1.887 33.220 31.823 -0.817 0.000 1.002 253 V HN 0.814 nan 8.190 nan 0.000 0.424 254 S N 4.102 119.568 115.700 -0.391 0.000 2.578 254 S HA 0.884 5.372 4.470 0.030 0.000 0.301 254 S C -1.094 173.492 174.600 -0.024 0.000 1.091 254 S CA -0.626 57.471 58.200 -0.171 0.000 1.032 254 S CB 2.194 65.449 63.200 0.091 0.000 1.064 254 S HN 0.751 nan 8.310 nan 0.000 0.508 255 F N 1.030 120.920 119.950 -0.099 0.000 2.573 255 F HA 0.623 5.167 4.527 0.029 0.000 0.316 255 F C -0.754 175.061 175.800 0.026 0.000 1.148 255 F CA -0.371 57.620 58.000 -0.014 0.000 0.940 255 F CB 1.539 40.520 39.000 -0.031 0.000 1.214 255 F HN 0.910 nan 8.300 nan 0.000 0.448 256 E N 4.318 124.218 120.200 -0.499 0.000 2.293 256 E HA 0.607 4.975 4.350 0.030 0.000 0.270 256 E C -1.769 174.477 176.600 -0.590 0.000 0.879 256 E CA -0.543 55.657 56.400 -0.333 0.000 0.756 256 E CB 2.459 32.141 29.700 -0.030 0.000 1.208 256 E HN 0.724 nan 8.360 nan 0.000 0.428 257 T N 1.425 115.680 114.554 -0.498 0.000 2.830 257 T HA 0.217 4.584 4.350 0.030 0.000 0.322 257 T C -0.929 173.454 174.700 -0.528 0.000 1.501 257 T CA -0.592 61.129 62.100 -0.632 0.000 1.036 257 T CB 0.830 69.457 68.868 -0.402 0.000 1.379 257 T HN 0.617 nan 8.240 nan 0.000 0.493 258 N N 2.722 121.027 118.700 -0.658 0.000 2.204 258 N HA 0.146 4.904 4.740 0.030 0.000 0.219 258 N C 0.227 175.675 175.510 -0.103 0.000 1.151 258 N CA -0.408 52.469 53.050 -0.288 0.000 0.867 258 N CB -0.286 38.091 38.487 -0.183 0.000 1.043 258 N HN 0.459 nan 8.380 nan 0.000 0.516 259 L N 1.610 122.772 121.223 -0.100 0.000 2.601 259 L HA 0.066 4.424 4.340 0.030 0.000 0.277 259 L C 0.375 177.302 176.870 0.095 0.000 1.219 259 L CA 0.251 55.083 54.840 -0.013 0.000 0.915 259 L CB 0.291 42.325 42.059 -0.041 0.000 1.160 259 L HN 0.148 nan 8.230 nan 0.000 0.494 260 S N 4.534 120.256 115.700 0.036 0.000 2.528 260 S HA 0.380 4.868 4.470 0.030 0.000 0.277 260 S C -0.455 174.082 174.600 -0.105 0.000 1.297 260 S CA -0.536 57.681 58.200 0.027 0.000 1.052 260 S CB 0.116 63.322 63.200 0.010 0.000 0.917 260 S HN 0.733 nan 8.310 nan 0.000 0.492 261 Q N 2.639 122.283 119.800 -0.259 0.000 2.377 261 Q HA 0.278 4.636 4.340 0.030 0.000 0.279 261 Q C 0.513 176.264 176.000 -0.415 0.000 1.049 261 Q CA -0.630 54.877 55.803 -0.493 0.000 0.825 261 Q CB 1.555 29.673 28.738 -1.033 0.000 1.401 261 Q HN 0.651 nan 8.270 nan 0.000 0.404 262 T N 0.076 114.461 114.554 -0.283 0.000 2.904 262 T HA -0.019 4.349 4.350 0.030 0.000 0.267 262 T C 0.679 175.263 174.700 -0.193 0.000 1.059 262 T CA 1.213 63.206 62.100 -0.178 0.000 1.137 262 T CB 0.150 68.942 68.868 -0.125 0.000 0.879 262 T HN 0.410 nan 8.240 nan 0.000 0.467 263 S N -0.947 114.576 115.700 -0.294 0.000 2.543 263 S HA 0.423 4.911 4.470 0.030 0.000 0.271 263 S C -0.937 173.448 174.600 -0.357 0.000 1.148 263 S CA -0.763 57.305 58.200 -0.221 0.000 0.914 263 S CB 0.750 63.880 63.200 -0.117 0.000 1.096 263 S HN 0.225 nan 8.310 nan 0.000 0.471 264 Y N 2.119 122.376 120.300 -0.071 0.000 2.471 264 Y HA 0.132 4.700 4.550 0.030 0.000 0.286 264 Y C 1.508 177.345 175.900 -0.104 0.000 1.188 264 Y CA -0.130 57.919 58.100 -0.085 0.000 1.286 264 Y CB 0.008 38.421 38.460 -0.078 0.000 1.072 264 Y HN 0.601 nan 8.280 nan 0.000 0.517 265 D N 0.528 120.919 120.400 -0.014 0.000 2.106 265 D HA -0.213 4.445 4.640 0.030 0.000 0.191 265 D C 1.660 177.907 176.300 -0.088 0.000 0.997 265 D CA 1.849 55.820 54.000 -0.049 0.000 0.834 265 D CB -0.144 40.625 40.800 -0.051 0.000 0.956 265 D HN 0.305 nan 8.370 nan 0.000 0.448 266 D N -0.211 120.127 120.400 -0.103 0.000 2.117 266 D HA -0.122 4.536 4.640 0.030 0.000 0.197 266 D C 2.187 178.400 176.300 -0.145 0.000 0.987 266 D CA 0.429 54.357 54.000 -0.120 0.000 0.829 266 D CB -0.272 40.455 40.800 -0.121 0.000 0.961 266 D HN 0.129 nan 8.370 nan 0.000 0.460 267 L N 1.063 122.204 121.223 -0.136 0.000 2.056 267 L HA -0.065 4.293 4.340 0.030 0.000 0.207 267 L C 2.206 178.934 176.870 -0.237 0.000 1.078 267 L CA 1.184 55.925 54.840 -0.166 0.000 0.749 267 L CB -0.453 41.563 42.059 -0.072 0.000 0.901 267 L HN -0.040 nan 8.230 nan 0.000 0.433 268 I N -0.681 119.779 120.570 -0.184 0.000 2.226 268 I HA -0.318 3.870 4.170 0.030 0.000 0.245 268 I C 2.722 178.632 176.117 -0.346 0.000 1.100 268 I CA 1.461 62.596 61.300 -0.275 0.000 1.374 268 I CB -0.371 37.513 38.000 -0.194 0.000 1.057 268 I HN 0.310 nan 8.210 nan 0.000 0.413 269 R N 1.170 121.517 120.500 -0.255 0.000 2.081 269 R HA -0.172 4.186 4.340 0.030 0.000 0.235 269 R C 2.328 178.488 176.300 -0.232 0.000 1.131 269 R CA 1.298 57.262 56.100 -0.227 0.000 0.960 269 R CB 0.054 30.263 30.300 -0.152 0.000 0.856 269 R HN 0.155 nan 8.270 nan 0.000 0.436 270 K N 0.032 120.290 120.400 -0.237 0.000 2.057 270 K HA -0.087 4.251 4.320 0.030 0.000 0.207 270 K C 2.088 178.512 176.600 -0.294 0.000 1.049 270 K CA 1.223 57.368 56.287 -0.238 0.000 0.931 270 K CB -0.434 31.927 32.500 -0.232 0.000 0.714 270 K HN 0.119 nan 8.250 nan 0.000 0.440 271 V N 1.277 120.963 119.914 -0.380 0.000 2.307 271 V HA -0.179 3.959 4.120 0.030 0.000 0.245 271 V C 2.533 178.461 176.094 -0.277 0.000 1.045 271 V CA 1.270 63.336 62.300 -0.390 0.000 1.024 271 V CB -0.391 31.052 31.823 -0.633 0.000 0.651 271 V HN -0.033 nan 8.190 nan 0.000 0.449 272 V N -0.056 119.626 119.914 -0.388 0.000 2.407 272 V HA -0.265 3.873 4.120 0.030 0.000 0.248 272 V C 2.394 178.381 176.094 -0.179 0.000 1.055 272 V CA 2.034 64.097 62.300 -0.395 0.000 1.049 272 V CB -0.637 30.799 31.823 -0.646 0.000 0.662 272 V HN 0.633 nan 8.190 nan 0.000 0.455 273 E N -0.498 119.597 120.200 -0.176 0.000 2.204 273 E HA -0.138 4.230 4.350 0.030 0.000 0.194 273 E C 2.222 178.723 176.600 -0.165 0.000 0.989 273 E CA 1.080 57.408 56.400 -0.121 0.000 0.824 273 E CB -0.057 29.570 29.700 -0.121 0.000 0.756 273 E HN 0.452 nan 8.360 nan 0.000 0.477 274 V N 0.174 119.920 119.914 -0.280 0.000 2.323 274 V HA -0.184 3.954 4.120 0.030 0.000 0.244 274 V C 1.617 177.418 176.094 -0.489 0.000 1.041 274 V CA 1.609 63.637 62.300 -0.453 0.000 1.025 274 V CB -0.277 31.112 31.823 -0.724 0.000 0.656 274 V HN 0.223 nan 8.190 nan 0.000 0.451 275 F N -0.441 119.467 119.950 -0.070 0.000 2.698 275 F HA 0.227 4.770 4.527 0.028 0.000 0.295 275 F C 1.184 176.982 175.800 -0.004 0.000 1.124 275 F CA -0.074 57.905 58.000 -0.034 0.000 1.426 275 F CB -0.134 38.806 39.000 -0.101 0.000 1.120 275 F HN -0.025 nan 8.300 nan 0.000 0.583 276 K N 0.780 121.248 120.400 0.114 0.000 3.689 276 K HA -0.179 4.159 4.320 0.030 0.000 0.276 276 K C -2.712 174.000 176.600 0.186 0.000 0.932 276 K CA -0.157 56.212 56.287 0.135 0.000 0.758 276 K CB -1.636 30.919 32.500 0.092 0.000 1.500 276 K HN 0.196 nan 8.250 nan 0.000 0.448 277 P HA 0.030 nan 4.420 nan 0.000 0.277 277 P C 0.774 178.293 177.300 0.365 0.000 1.240 277 P CA 0.007 63.247 63.100 0.234 0.000 0.798 277 P CB 1.347 33.145 31.700 0.164 0.000 0.979 278 G N 1.912 110.882 108.800 0.283 0.000 2.494 278 G HA2 0.006 3.984 3.960 0.030 0.000 0.216 278 G HA3 0.006 3.984 3.960 0.030 0.000 0.216 278 G C 0.340 175.448 174.900 0.345 0.000 1.140 278 G CA 0.261 45.520 45.100 0.264 0.000 0.801 278 G HN 0.667 nan 8.290 nan 0.000 0.536 279 K N -1.206 119.398 120.400 0.341 0.000 2.568 279 K HA 0.644 4.981 4.320 0.030 0.000 0.273 279 K C -1.423 175.368 176.600 0.318 0.000 0.951 279 K CA -1.146 55.314 56.287 0.289 0.000 0.854 279 K CB 1.951 34.556 32.500 0.175 0.000 1.424 279 K HN 0.255 nan 8.250 nan 0.000 0.427 280 F N -1.416 118.564 119.950 0.050 0.000 2.744 280 F HA 0.656 5.199 4.527 0.028 0.000 0.311 280 F C -1.757 174.028 175.800 -0.025 0.000 1.144 280 F CA -1.102 56.882 58.000 -0.026 0.000 0.938 280 F CB 0.988 39.902 39.000 -0.144 0.000 1.292 280 F HN 0.438 nan 8.300 nan 0.000 0.444 281 V N -0.491 119.481 119.914 0.096 0.000 3.001 281 V HA 0.992 5.130 4.120 0.030 0.000 0.314 281 V C -0.674 175.385 176.094 -0.057 0.000 1.099 281 V CA -0.240 61.966 62.300 -0.156 0.000 0.989 281 V CB 1.359 33.094 31.823 -0.146 0.000 1.040 281 V HN 1.390 nan 8.190 nan 0.000 0.434 282 T N -0.340 114.045 114.554 -0.282 0.000 2.893 282 T HA 0.824 5.192 4.350 0.030 0.000 0.293 282 T C -0.302 174.151 174.700 -0.412 0.000 1.027 282 T CA -0.006 61.963 62.100 -0.218 0.000 0.988 282 T CB 1.619 70.424 68.868 -0.104 0.000 1.043 282 T HN 1.616 nan 8.240 nan 0.000 0.461 283 T N 0.766 115.094 114.554 -0.377 0.000 2.861 283 T HA 0.717 5.085 4.350 0.030 0.000 0.287 283 T C -1.117 173.328 174.700 -0.425 0.000 1.003 283 T CA -0.906 60.890 62.100 -0.507 0.000 0.977 283 T CB 1.553 70.039 68.868 -0.636 0.000 0.996 283 T HN 0.800 nan 8.240 nan 0.000 0.448 284 L N 2.872 123.705 121.223 -0.650 0.000 2.476 284 L HA 0.754 5.112 4.340 0.030 0.000 0.269 284 L C -2.026 174.632 176.870 -0.355 0.000 0.965 284 L CA -0.823 53.756 54.840 -0.435 0.000 0.845 284 L CB 1.378 43.173 42.059 -0.439 0.000 1.259 284 L HN 0.810 nan 8.230 nan 0.000 0.403 285 F N 4.405 124.351 119.950 -0.007 0.000 2.443 285 F HA 0.805 5.349 4.527 0.029 0.000 0.335 285 F C -0.262 175.663 175.800 0.209 0.000 1.104 285 F CA -0.582 57.527 58.000 0.182 0.000 1.013 285 F CB 2.206 41.226 39.000 0.032 0.000 1.136 285 F HN 0.162 nan 8.300 nan 0.000 0.470 286 V N 3.472 123.698 119.914 0.520 0.000 2.697 286 V HA 0.243 4.381 4.120 0.030 0.000 0.300 286 V C -0.827 175.366 176.094 0.165 0.000 1.115 286 V CA -1.121 61.358 62.300 0.298 0.000 0.912 286 V CB 1.700 33.612 31.823 0.150 0.000 1.024 286 V HN 0.787 nan 8.190 nan 0.000 0.431 287 N N 4.375 123.005 118.700 -0.116 0.000 2.413 287 N HA 0.225 4.983 4.740 0.030 0.000 0.266 287 N C 0.756 176.189 175.510 -0.129 0.000 1.238 287 N CA -0.638 52.183 53.050 -0.382 0.000 0.972 287 N CB 0.645 38.688 38.487 -0.740 0.000 1.210 287 N HN 0.450 nan 8.380 nan 0.000 0.547 288 Q N -0.217 119.519 119.800 -0.107 0.000 2.291 288 Q HA -0.019 4.339 4.340 0.030 0.000 0.206 288 Q C 1.042 177.025 176.000 -0.028 0.000 0.976 288 Q CA 1.172 56.951 55.803 -0.040 0.000 0.875 288 Q CB -0.497 28.227 28.738 -0.023 0.000 0.927 288 Q HN 0.684 nan 8.270 nan 0.000 0.450 289 S N 0.147 115.823 115.700 -0.040 0.000 2.503 289 S HA 0.028 4.516 4.470 0.030 0.000 0.217 289 S C 0.972 175.571 174.600 -0.003 0.000 0.999 289 S CA -0.166 58.024 58.200 -0.016 0.000 0.914 289 S CB 0.272 63.464 63.200 -0.014 0.000 0.782 289 S HN 0.273 nan 8.310 nan 0.000 0.520 290 S N 1.213 116.913 115.700 -0.000 0.000 2.566 290 S HA 0.086 4.574 4.470 0.030 0.000 0.280 290 S C 0.827 175.441 174.600 0.024 0.000 1.343 290 S CA -0.158 58.058 58.200 0.028 0.000 1.036 290 S CB 0.489 63.723 63.200 0.058 0.000 0.866 290 S HN 0.090 nan 8.310 nan 0.000 0.526 291 K N 1.854 122.268 120.400 0.024 0.000 2.525 291 K HA 0.152 4.490 4.320 0.030 0.000 0.192 291 K C 0.706 177.305 176.600 -0.001 0.000 1.029 291 K CA 0.093 56.382 56.287 0.003 0.000 1.029 291 K CB -0.703 31.790 32.500 -0.013 0.000 0.814 291 K HN 0.545 nan 8.250 nan 0.000 0.503 300 Q N 0.620 120.444 119.800 0.040 0.000 2.297 300 Q HA 0.219 4.576 4.340 0.030 0.000 0.267 300 Q C 0.999 177.093 176.000 0.156 0.000 1.006 300 Q CA 0.067 55.928 55.803 0.095 0.000 0.896 300 Q CB 2.065 30.892 28.738 0.148 0.000 1.186 300 Q HN 0.324 nan 8.270 nan 0.000 0.392 301 K N 2.813 123.261 120.400 0.080 0.000 2.025 301 K HA 0.015 4.353 4.320 0.030 0.000 0.211 301 K C -0.170 176.471 176.600 0.069 0.000 1.029 301 K CA 0.272 56.608 56.287 0.081 0.000 0.948 301 K CB 0.428 32.947 32.500 0.031 0.000 0.768 301 K HN 0.628 nan 8.250 nan 0.000 0.446 302 I N 2.484 123.038 120.570 -0.026 0.000 8.342 302 I HA -0.202 3.986 4.170 0.030 0.000 0.126 302 I C -0.911 175.238 176.117 0.054 0.000 1.849 302 I CA 0.836 62.088 61.300 -0.080 0.000 2.049 302 I CB -1.382 36.389 38.000 -0.382 0.000 3.803 302 I HN 0.501 nan 8.210 nan 0.000 0.173 303 E N 4.729 124.970 120.200 0.068 0.000 2.354 303 E HA 0.465 4.833 4.350 0.030 0.000 0.269 303 E C 1.242 177.919 176.600 0.128 0.000 1.036 303 E CA 0.405 56.853 56.400 0.080 0.000 0.876 303 E CB 0.702 30.420 29.700 0.030 0.000 1.009 303 E HN 0.941 nan 8.360 nan 0.000 0.416 304 G N 1.939 110.757 108.800 0.030 0.000 2.176 304 G HA2 -0.281 3.696 3.960 0.030 0.000 0.253 304 G HA3 -0.281 3.696 3.960 0.030 0.000 0.253 304 G C -0.271 174.404 174.900 -0.374 0.000 0.979 304 G CA -0.210 44.799 45.100 -0.151 0.000 0.641 304 G HN 0.387 nan 8.290 nan 0.000 0.530 305 F N 0.027 119.999 119.950 0.036 0.000 2.565 305 F HA 0.623 5.167 4.527 0.028 0.000 0.313 305 F C 0.223 176.119 175.800 0.159 0.000 1.091 305 F CA -1.002 57.051 58.000 0.088 0.000 0.915 305 F CB 2.049 41.077 39.000 0.048 0.000 1.208 305 F HN -0.002 nan 8.300 nan 0.000 0.453 306 K N 2.994 123.587 120.400 0.323 0.000 2.211 306 K HA 0.369 4.707 4.320 0.030 0.000 0.275 306 K C -0.260 176.425 176.600 0.142 0.000 1.024 306 K CA -0.698 55.703 56.287 0.191 0.000 0.887 306 K CB 0.931 33.478 32.500 0.079 0.000 1.084 306 K HN 0.706 nan 8.250 nan 0.000 0.463 307 R N 5.843 126.338 120.500 -0.008 0.000 2.288 307 R HA 0.082 4.440 4.340 0.030 0.000 0.330 307 R C 0.578 176.686 176.300 -0.321 0.000 1.069 307 R CA -0.039 55.781 56.100 -0.467 0.000 0.941 307 R CB 0.258 30.299 30.300 -0.431 0.000 0.998 307 R HN 0.789 nan 8.270 nan 0.000 0.452 308 L N 2.478 123.489 121.223 -0.353 0.000 2.102 308 L HA 0.097 4.455 4.340 0.030 0.000 0.202 308 L C 0.410 177.174 176.870 -0.177 0.000 1.076 308 L CA 1.045 55.767 54.840 -0.196 0.000 0.761 308 L CB -0.007 41.967 42.059 -0.141 0.000 0.921 308 L HN 0.586 nan 8.230 nan 0.000 0.444 309 D N -2.082 118.174 120.400 -0.240 0.000 2.581 309 D HA 0.352 5.009 4.640 0.030 0.000 0.232 309 D C -1.564 174.607 176.300 -0.214 0.000 1.143 309 D CA -0.254 53.669 54.000 -0.129 0.000 0.881 309 D CB 3.179 44.013 40.800 0.056 0.000 1.500 309 D HN -0.101 nan 8.370 nan 0.000 0.458 310 C N 1.772 121.012 119.300 -0.100 0.000 2.887 310 C HA 0.282 4.760 4.460 0.030 0.000 0.379 310 C C -1.374 173.603 174.990 -0.021 0.000 1.064 310 C CA -0.253 58.691 59.018 -0.123 0.000 1.282 310 C CB 0.270 27.902 27.740 -0.180 0.000 1.749 310 C HN 0.498 nan 8.230 nan 0.000 0.489 311 Q N 3.038 122.878 119.800 0.066 0.000 2.342 311 Q HA 0.673 5.031 4.340 0.030 0.000 0.267 311 Q C -0.566 175.432 176.000 -0.004 0.000 1.038 311 Q CA -0.334 55.508 55.803 0.065 0.000 0.832 311 Q CB 2.539 31.361 28.738 0.140 0.000 1.323 311 Q HN 0.738 nan 8.270 nan 0.000 0.448 312 S N 0.418 116.099 115.700 -0.031 0.000 2.566 312 S HA 0.912 5.400 4.470 0.030 0.000 0.298 312 S C -1.303 173.256 174.600 -0.069 0.000 1.083 312 S CA -0.639 57.508 58.200 -0.088 0.000 0.978 312 S CB 1.818 64.957 63.200 -0.102 0.000 1.073 312 S HN 0.683 nan 8.310 nan 0.000 0.491 313 A N 2.011 124.745 122.820 -0.144 0.000 2.589 313 A HA 0.750 5.087 4.320 0.030 0.000 0.296 313 A C -1.472 175.804 177.584 -0.514 0.000 1.062 313 A CA -0.682 51.149 52.037 -0.343 0.000 0.686 313 A CB 1.146 19.847 19.000 -0.499 0.000 1.282 313 A HN 0.713 nan 8.150 nan 0.000 0.404 314 M N 2.393 121.699 119.600 -0.490 0.000 2.167 314 M HA 0.546 5.044 4.480 0.030 0.000 0.333 314 M C -1.297 174.803 176.300 -0.333 0.000 1.030 314 M CA -0.061 55.049 55.300 -0.317 0.000 0.963 314 M CB 0.996 33.534 32.600 -0.103 0.000 1.589 314 M HN 0.675 nan 8.290 nan 0.000 0.431 315 F N 0.521 120.570 119.950 0.164 0.000 2.561 315 F HA 0.463 5.008 4.527 0.029 0.000 0.384 315 F C 1.638 177.568 175.800 0.216 0.000 1.131 315 F CA -0.921 57.190 58.000 0.186 0.000 1.133 315 F CB -0.188 38.976 39.000 0.273 0.000 1.506 315 F HN 0.473 nan 8.300 nan 0.000 0.499 316 N N 0.493 119.473 118.700 0.468 0.000 2.027 316 N HA -0.202 4.555 4.740 0.030 0.000 0.200 316 N C 0.805 176.494 175.510 0.298 0.000 1.042 316 N CA 2.335 55.581 53.050 0.327 0.000 0.871 316 N CB -0.254 38.416 38.487 0.304 0.000 1.063 316 N HN 0.509 nan 8.380 nan 0.000 0.438 317 D N -2.570 118.061 120.400 0.385 0.000 2.480 317 D HA 0.064 4.722 4.640 0.030 0.000 0.243 317 D C -0.267 176.148 176.300 0.193 0.000 1.120 317 D CA -0.002 54.135 54.000 0.228 0.000 0.835 317 D CB 0.530 41.413 40.800 0.140 0.000 1.204 317 D HN 0.179 nan 8.370 nan 0.000 0.513 318 Y N 1.483 121.997 120.300 0.355 0.000 2.387 318 Y HA 0.340 4.908 4.550 0.030 0.000 0.330 318 Y C 0.572 176.657 175.900 0.308 0.000 1.133 318 Y CA -0.542 57.792 58.100 0.391 0.000 1.152 318 Y CB 0.948 39.783 38.460 0.625 0.000 1.215 318 Y HN -0.357 nan 8.280 nan 0.000 0.466 319 N N 1.686 120.597 118.700 0.352 0.000 2.443 319 N HA 0.454 5.212 4.740 0.030 0.000 0.295 319 N C -1.717 173.879 175.510 0.145 0.000 1.076 319 N CA -0.588 52.541 53.050 0.132 0.000 0.919 319 N CB 1.299 39.815 38.487 0.048 0.000 1.176 319 N HN 0.433 nan 8.380 nan 0.000 0.487 320 F N 2.274 122.095 119.950 -0.215 0.000 2.563 320 F HA 0.666 5.210 4.527 0.029 0.000 0.316 320 F C -1.326 174.306 175.800 -0.281 0.000 1.076 320 F CA -0.629 57.164 58.000 -0.345 0.000 0.921 320 F CB 1.233 39.980 39.000 -0.421 0.000 1.209 320 F HN 0.098 nan 8.300 nan 0.000 0.462 321 V N 6.044 125.041 119.914 -1.529 0.000 2.623 321 V HA 0.393 4.531 4.120 0.030 0.000 0.304 321 V C -1.432 173.891 176.094 -1.285 0.000 1.054 321 V CA -0.823 60.858 62.300 -1.033 0.000 0.882 321 V CB 1.721 33.217 31.823 -0.544 0.000 1.002 321 V HN 0.679 nan 8.190 nan 0.000 0.424 322 F N 3.501 122.972 119.950 -0.797 0.000 2.482 322 F HA 0.831 5.375 4.527 0.029 0.000 0.331 322 F C -0.098 175.513 175.800 -0.314 0.000 1.115 322 F CA 0.114 57.832 58.000 -0.471 0.000 0.955 322 F CB 2.099 41.056 39.000 -0.072 0.000 1.136 322 F HN 0.496 nan 8.300 nan 0.000 0.452 323 T N 3.769 117.675 114.554 -1.080 0.000 2.916 323 T HA 0.421 4.788 4.350 0.030 0.000 0.298 323 T C -1.221 172.806 174.700 -1.121 0.000 1.031 323 T CA -0.811 60.758 62.100 -0.885 0.000 0.993 323 T CB 1.576 70.154 68.868 -0.482 0.000 1.045 323 T HN 0.566 nan 8.240 nan 0.000 0.454 324 S N 1.859 116.974 115.700 -0.974 0.000 2.473 324 S HA 0.845 5.333 4.470 0.030 0.000 0.307 324 S C -1.425 172.665 174.600 -0.850 0.000 1.094 324 S CA -0.602 57.164 58.200 -0.723 0.000 1.070 324 S CB 0.210 63.211 63.200 -0.331 0.000 1.019 324 S HN 0.474 nan 8.310 nan 0.000 0.480 325 F N 1.749 121.321 119.950 -0.631 0.000 2.593 325 F HA 0.848 5.392 4.527 0.029 0.000 0.320 325 F C 0.271 175.896 175.800 -0.292 0.000 1.060 325 F CA -0.687 56.978 58.000 -0.559 0.000 0.940 325 F CB 2.228 40.582 39.000 -1.077 0.000 1.268 325 F HN 0.703 nan 8.300 nan 0.000 0.475 326 A N 1.820 124.762 122.820 0.204 0.000 2.520 326 A HA 0.557 4.895 4.320 0.030 0.000 0.298 326 A C -1.126 176.640 177.584 0.304 0.000 1.051 326 A CA -0.905 51.271 52.037 0.231 0.000 0.690 326 A CB 1.686 20.746 19.000 0.101 0.000 1.281 326 A HN 0.732 nan 8.150 nan 0.000 0.402 327 K N 1.387 121.917 120.400 0.217 0.000 2.230 327 K HA 0.348 4.686 4.320 0.030 0.000 0.253 327 K C -0.233 176.313 176.600 -0.090 0.000 1.008 327 K CA 0.280 56.489 56.287 -0.131 0.000 0.910 327 K CB 0.187 32.603 32.500 -0.140 0.000 0.994 327 K HN 0.770 nan 8.250 nan 0.000 0.495 328 K N 0.000 120.300 120.400 -0.167 0.000 2.780 328 K HA 0.000 4.338 4.320 0.030 0.000 0.191 328 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 328 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543