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 3es5_1_A DATA FIRST_RESID 42 DATA SEQUENCE MRLGWIDPLP QVDTIFPLGL EPNVESIPAG EVELDFNLPE TIAKPFADTV DATA SEQUENCE TSVGDRIQLV DDDKENIATS IYGLSFFKAA RQLYSTMLDH EKAVNQPLKA DATA SEQUENCE VYYDETPIPA HMSGALGIIG HMKTKVGDVL VKDAGVLFKR GTAAGVTKFS DATA SEQUENCE EIDNDKTWNL DCSKLVWADH SSLSMIKRLA SEKISQLVKQ RYRVTDAQGH DATA SEQUENCE VYSVSMPQLT DQALPDYYDS IPDVAPNSDQ LRVLTAALQM SLAQFRNDEL DATA SEQUENCE PHDEDRSDLL TTLDLLYADG AYEISALRDQ FELLMARYTT DFKWRVESIF DATA SEQUENCE KVGPPPAGTT GYGAQTVSST GNTARWQFPL SDADINIGYL FSPSKSFSLF DATA SEQUENCE PKMVGYSKRA REDASASFAN SDAKKFYAD 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 42 M HA 0.000 nan 4.480 nan 0.000 0.227 42 M C 0.000 176.323 176.300 0.039 0.000 1.140 42 M CA 0.000 55.318 55.300 0.031 0.000 0.988 42 M CB 0.000 32.614 32.600 0.023 0.000 1.302 43 R N 1.704 122.230 120.500 0.044 0.000 2.537 43 R HA 0.272 4.612 4.340 0.000 0.000 0.280 43 R C 0.115 176.467 176.300 0.087 0.000 1.058 43 R CA -0.466 55.671 56.100 0.061 0.000 1.057 43 R CB 0.397 30.734 30.300 0.062 0.000 0.973 43 R HN 0.205 nan 8.270 nan 0.000 0.438 44 L N 2.893 124.182 121.223 0.110 0.000 2.841 44 L HA -0.093 4.247 4.340 0.000 0.000 0.282 44 L C 0.929 177.921 176.870 0.202 0.000 1.130 44 L CA 1.021 55.955 54.840 0.157 0.000 0.996 44 L CB 0.073 42.239 42.059 0.178 0.000 1.364 44 L HN 0.825 nan 8.230 nan 0.000 0.466 45 G N 5.139 114.029 108.800 0.151 0.000 3.325 45 G HA2 -0.148 3.812 3.960 0.000 0.000 0.242 45 G HA3 -0.148 3.812 3.960 0.000 0.000 0.242 45 G C 0.645 175.634 174.900 0.147 0.000 1.120 45 G CA 0.173 45.339 45.100 0.110 0.000 1.778 45 G HN 1.056 nan 8.290 nan 0.000 0.610 46 W N 1.180 122.516 121.300 0.060 0.000 2.402 46 W HA 0.266 4.926 4.660 0.000 0.000 0.286 46 W C 0.325 176.879 176.519 0.059 0.000 1.221 46 W CA 0.022 57.413 57.345 0.077 0.000 1.257 46 W CB 0.155 29.674 29.460 0.099 0.000 1.120 46 W HN 0.138 nan 8.180 nan 0.000 0.551 47 I N 0.699 120.834 120.570 -0.724 0.000 2.994 47 I HA 0.148 4.318 4.170 0.000 0.000 0.306 47 I C -0.608 175.269 176.117 -0.399 0.000 1.195 47 I CA -1.027 59.805 61.300 -0.780 0.000 1.001 47 I CB 1.410 38.597 38.000 -1.354 0.000 1.244 47 I HN -0.374 nan 8.210 nan 0.000 0.437 48 D N 6.531 126.767 120.400 -0.273 0.000 2.425 48 D HA 0.203 4.843 4.640 0.000 0.000 0.247 48 D C -2.008 174.202 176.300 -0.150 0.000 1.147 48 D CA -0.304 53.601 54.000 -0.158 0.000 0.879 48 D CB 0.771 41.507 40.800 -0.107 0.000 1.179 48 D HN 0.326 nan 8.370 nan 0.000 0.456 49 P HA 0.142 nan 4.420 nan 0.000 0.274 49 P C -0.400 176.881 177.300 -0.032 0.000 1.231 49 P CA -0.698 62.365 63.100 -0.061 0.000 0.790 49 P CB 0.937 32.620 31.700 -0.027 0.000 0.951 50 L N 4.698 125.912 121.223 -0.014 0.000 2.331 50 L HA 0.374 4.714 4.340 0.000 0.000 0.278 50 L C -2.180 174.722 176.870 0.053 0.000 1.106 50 L CA -1.571 53.277 54.840 0.014 0.000 0.824 50 L CB -0.204 41.866 42.059 0.018 0.000 1.142 50 L HN 0.268 nan 8.230 nan 0.000 0.443 51 P HA 0.451 nan 4.420 nan 0.000 0.287 51 P C -1.534 175.818 177.300 0.087 0.000 1.307 51 P CA -0.335 62.803 63.100 0.063 0.000 0.777 51 P CB 1.318 33.039 31.700 0.035 0.000 0.883 52 Q N 2.192 122.066 119.800 0.124 0.000 2.456 52 Q HA 0.451 4.792 4.340 0.000 0.000 0.284 52 Q C -1.495 174.519 176.000 0.023 0.000 1.061 52 Q CA -0.885 55.000 55.803 0.137 0.000 0.799 52 Q CB 1.733 30.626 28.738 0.257 0.000 1.445 52 Q HN 0.129 nan 8.270 nan 0.000 0.411 53 V N 3.613 123.525 119.914 -0.003 0.000 2.555 53 V HA 0.113 4.233 4.120 0.000 0.000 0.286 53 V C 0.511 176.461 176.094 -0.238 0.000 1.044 53 V CA 0.402 62.622 62.300 -0.133 0.000 1.026 53 V CB 1.061 32.832 31.823 -0.086 0.000 0.981 53 V HN 0.952 nan 8.190 nan 0.000 0.480 54 D N 2.541 122.607 120.400 -0.557 0.000 2.332 54 D HA -0.080 4.560 4.640 0.000 0.000 0.244 54 D C 1.331 177.547 176.300 -0.140 0.000 1.136 54 D CA 0.324 53.865 54.000 -0.766 0.000 0.884 54 D CB 0.036 40.214 40.800 -1.036 0.000 0.906 54 D HN 0.567 nan 8.370 nan 0.000 0.520 55 T N 1.522 116.058 114.554 -0.029 0.000 2.720 55 T HA -0.169 4.181 4.350 0.000 0.000 0.268 55 T C 2.148 176.936 174.700 0.145 0.000 1.037 55 T CA 1.687 63.810 62.100 0.039 0.000 1.144 55 T CB -0.298 68.582 68.868 0.020 0.000 0.864 55 T HN 0.506 nan 8.240 nan 0.000 0.444 56 I N -1.119 119.609 120.570 0.262 0.000 2.163 56 I HA -0.093 4.077 4.170 0.000 0.000 0.240 56 I C 1.980 178.287 176.117 0.318 0.000 1.081 56 I CA 1.404 62.886 61.300 0.303 0.000 1.353 56 I CB -1.129 37.080 38.000 0.348 0.000 1.054 56 I HN -0.013 nan 8.210 nan 0.000 0.407 57 F N 2.333 122.316 119.950 0.055 0.000 2.131 57 F HA -0.182 4.345 4.527 0.000 0.000 0.295 57 F C -0.594 175.225 175.800 0.030 0.000 1.046 57 F CA 1.245 59.267 58.000 0.037 0.000 1.290 57 F CB -2.446 36.574 39.000 0.033 0.000 1.042 57 F HN 0.296 nan 8.300 nan 0.000 0.498 58 P HA 0.136 nan 4.420 nan 0.000 0.220 58 P C 0.677 178.023 177.300 0.076 0.000 1.806 58 P CA 0.534 63.703 63.100 0.115 0.000 0.976 58 P CB -0.098 31.659 31.700 0.096 0.000 1.952 59 L N -0.390 120.866 121.223 0.055 0.000 2.445 59 L HA 0.287 4.627 4.340 0.000 0.000 0.207 59 L C 1.807 178.694 176.870 0.028 0.000 1.053 59 L CA 1.056 55.918 54.840 0.036 0.000 0.841 59 L CB -0.351 41.720 42.059 0.020 0.000 1.074 59 L HN 0.332 nan 8.230 nan 0.000 0.479 60 G N 0.277 109.087 108.800 0.016 0.000 2.238 60 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 60 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 60 G C 0.341 175.254 174.900 0.021 0.000 0.996 60 G CA -0.326 44.786 45.100 0.020 0.000 0.632 60 G HN 0.116 nan 8.290 nan 0.000 0.503 61 L N 1.645 122.874 121.223 0.010 0.000 2.865 61 L HA 0.293 4.633 4.340 0.000 0.000 0.283 61 L C 0.664 177.536 176.870 0.002 0.000 1.101 61 L CA 0.468 55.314 54.840 0.011 0.000 1.061 61 L CB 0.024 42.068 42.059 -0.024 0.000 1.437 61 L HN 0.322 nan 8.230 nan 0.000 0.460 62 E N 6.390 126.609 120.200 0.031 0.000 2.202 62 E HA 0.444 4.794 4.350 0.000 0.000 0.272 62 E C -2.375 174.247 176.600 0.036 0.000 0.951 62 E CA -2.065 54.347 56.400 0.021 0.000 0.813 62 E CB 1.419 31.131 29.700 0.021 0.000 1.151 62 E HN 0.141 nan 8.360 nan 0.000 0.398 63 P HA 0.254 nan 4.420 nan 0.000 0.281 63 P C -1.282 176.038 177.300 0.034 0.000 1.252 63 P CA -0.446 62.670 63.100 0.028 0.000 0.778 63 P CB 0.771 32.483 31.700 0.020 0.000 0.895 64 N N 1.011 119.739 118.700 0.047 0.000 2.258 64 N HA 0.261 5.001 4.740 0.000 0.000 0.299 64 N C -0.893 174.636 175.510 0.032 0.000 1.047 64 N CA -0.828 52.248 53.050 0.044 0.000 0.814 64 N CB 1.701 40.235 38.487 0.078 0.000 1.413 64 N HN 0.018 nan 8.380 nan 0.000 0.478 65 V N 1.989 121.913 119.914 0.016 0.000 2.390 65 V HA -0.012 4.108 4.120 0.000 0.000 0.260 65 V C 1.574 177.673 176.094 0.009 0.000 1.043 65 V CA 0.336 62.640 62.300 0.007 0.000 1.047 65 V CB 0.150 31.971 31.823 -0.003 0.000 1.066 65 V HN 0.829 nan 8.190 nan 0.000 0.481 66 E N 3.437 123.643 120.200 0.010 0.000 2.107 66 E HA -0.084 4.266 4.350 0.000 0.000 0.191 66 E C 0.998 177.590 176.600 -0.012 0.000 0.982 66 E CA 0.819 57.224 56.400 0.008 0.000 0.809 66 E CB 0.309 30.011 29.700 0.003 0.000 0.756 66 E HN 0.614 nan 8.360 nan 0.000 0.459 67 S N -0.510 115.177 115.700 -0.021 0.000 2.538 67 S HA 0.534 5.004 4.470 0.000 0.000 0.288 67 S C -0.912 173.670 174.600 -0.030 0.000 1.108 67 S CA -0.850 57.325 58.200 -0.041 0.000 0.971 67 S CB 0.996 64.154 63.200 -0.070 0.000 1.041 67 S HN 0.204 nan 8.310 nan 0.000 0.483 68 I N 5.348 125.894 120.570 -0.041 0.000 2.474 68 I HA 0.474 4.644 4.170 0.000 0.000 0.294 68 I C -1.663 174.435 176.117 -0.032 0.000 1.005 68 I CA -1.927 59.358 61.300 -0.026 0.000 1.113 68 I CB 2.103 40.080 38.000 -0.038 0.000 1.289 68 I HN 0.577 nan 8.210 nan 0.000 0.436 69 P HA 0.399 nan 4.420 nan 0.000 0.297 69 P C -0.004 177.407 177.300 0.184 0.000 1.307 69 P CA -0.480 62.659 63.100 0.065 0.000 0.773 69 P CB 1.308 33.039 31.700 0.052 0.000 1.265 70 A N -0.899 122.002 122.820 0.133 0.000 2.081 70 A HA 0.438 4.758 4.320 0.000 0.000 0.214 70 A C 1.092 178.703 177.584 0.046 0.000 1.158 70 A CA 1.355 53.475 52.037 0.138 0.000 0.724 70 A CB -0.718 18.283 19.000 0.002 0.000 0.826 70 A HN 0.771 nan 8.150 nan 0.000 0.463 71 G N -1.594 107.179 108.800 -0.046 0.000 2.682 71 G HA2 0.551 4.511 3.960 0.000 0.000 0.303 71 G HA3 0.551 4.511 3.960 0.000 0.000 0.303 71 G C -1.546 173.244 174.900 -0.185 0.000 1.341 71 G CA -0.218 44.577 45.100 -0.509 0.000 0.784 71 G HN 0.144 nan 8.290 nan 0.000 0.497 72 E N -1.154 118.950 120.200 -0.159 0.000 2.388 72 E HA 0.481 4.831 4.350 0.000 0.000 0.289 72 E C -1.903 174.820 176.600 0.204 0.000 0.944 72 E CA -0.533 55.920 56.400 0.090 0.000 0.792 72 E CB 2.630 32.447 29.700 0.194 0.000 1.239 72 E HN 0.372 nan 8.360 nan 0.000 0.412 73 V N 3.235 123.273 119.914 0.205 0.000 2.588 73 V HA 0.371 4.491 4.120 0.000 0.000 0.304 73 V C -0.499 175.690 176.094 0.157 0.000 1.042 73 V CA -0.762 61.661 62.300 0.206 0.000 0.877 73 V CB 1.782 33.654 31.823 0.082 0.000 0.996 73 V HN 0.665 nan 8.190 nan 0.000 0.425 74 E N 4.212 124.506 120.200 0.158 0.000 2.134 74 E HA 0.555 4.905 4.350 0.000 0.000 0.278 74 E C -1.257 175.418 176.600 0.126 0.000 0.959 74 E CA -0.527 55.957 56.400 0.141 0.000 0.783 74 E CB 1.204 30.988 29.700 0.140 0.000 1.095 74 E HN 0.589 nan 8.360 nan 0.000 0.399 75 L N 3.267 124.561 121.223 0.119 0.000 2.357 75 L HA 0.224 4.564 4.340 0.000 0.000 0.273 75 L C 0.238 177.188 176.870 0.133 0.000 1.080 75 L CA -0.808 54.095 54.840 0.105 0.000 0.803 75 L CB 0.959 43.065 42.059 0.079 0.000 1.174 75 L HN 0.593 nan 8.230 nan 0.000 0.443 76 D N 1.318 121.790 120.400 0.121 0.000 2.382 76 D HA -0.095 4.545 4.640 0.000 0.000 0.259 76 D C 0.778 177.180 176.300 0.170 0.000 1.224 76 D CA 0.071 54.160 54.000 0.149 0.000 0.894 76 D CB 0.585 41.457 40.800 0.120 0.000 1.127 76 D HN 0.365 nan 8.370 nan 0.000 0.487 77 F N 4.778 124.788 119.950 0.101 0.000 2.115 77 F HA -0.273 4.254 4.527 0.000 0.000 0.300 77 F C 1.497 177.393 175.800 0.160 0.000 1.092 77 F CA 1.685 59.762 58.000 0.129 0.000 1.245 77 F CB -0.105 38.969 39.000 0.124 0.000 0.995 77 F HN 0.463 nan 8.300 nan 0.000 0.481 78 N N 1.103 119.847 118.700 0.073 0.000 2.521 78 N HA -0.090 4.650 4.740 0.000 0.000 0.188 78 N C 1.862 177.312 175.510 -0.101 0.000 1.146 78 N CA 0.569 53.610 53.050 -0.016 0.000 0.893 78 N CB -0.277 38.302 38.487 0.153 0.000 0.975 78 N HN 0.338 nan 8.380 nan 0.000 0.451 79 L N 2.437 123.599 121.223 -0.102 0.000 2.064 79 L HA -0.127 4.213 4.340 0.000 0.000 0.216 79 L C -0.871 175.852 176.870 -0.245 0.000 1.077 79 L CA 2.206 56.980 54.840 -0.112 0.000 0.766 79 L CB -1.442 40.562 42.059 -0.091 0.000 0.890 79 L HN 0.043 nan 8.230 nan 0.000 0.435 80 P HA -0.175 nan 4.420 nan 0.000 0.217 80 P C 1.474 178.419 177.300 -0.592 0.000 1.150 80 P CA 1.552 64.263 63.100 -0.648 0.000 0.832 80 P CB 0.046 31.058 31.700 -1.147 0.000 0.787 81 E N -0.943 118.976 120.200 -0.468 0.000 2.072 81 E HA -0.118 4.232 4.350 0.000 0.000 0.190 81 E C 1.570 178.197 176.600 0.045 0.000 0.982 81 E CA 1.376 57.724 56.400 -0.086 0.000 0.803 81 E CB -0.466 29.285 29.700 0.085 0.000 0.755 81 E HN 0.063 nan 8.360 nan 0.000 0.453 82 T N 1.086 115.656 114.554 0.026 0.000 2.759 82 T HA -0.155 4.195 4.350 0.000 0.000 0.269 82 T C 1.789 176.622 174.700 0.222 0.000 1.042 82 T CA 1.354 63.536 62.100 0.136 0.000 1.140 82 T CB -0.120 68.851 68.868 0.171 0.000 0.864 82 T HN 0.205 nan 8.240 nan 0.000 0.455 83 I N 0.783 121.361 120.570 0.012 0.000 2.339 83 I HA -0.019 4.151 4.170 0.000 0.000 0.245 83 I C 2.929 179.081 176.117 0.059 0.000 1.096 83 I CA 0.784 62.020 61.300 -0.105 0.000 1.408 83 I CB -0.475 37.227 38.000 -0.495 0.000 1.092 83 I HN 0.162 nan 8.210 nan 0.000 0.423 84 A N 1.292 124.040 122.820 -0.120 0.000 1.883 84 A HA -0.305 4.016 4.320 0.000 0.000 0.217 84 A C 2.220 179.680 177.584 -0.207 0.000 1.186 84 A CA 2.305 54.203 52.037 -0.232 0.000 0.624 84 A CB -0.604 18.100 19.000 -0.494 0.000 0.822 84 A HN 0.329 nan 8.150 nan 0.000 0.444 85 K N 0.441 120.752 120.400 -0.149 0.000 2.056 85 K HA -0.219 4.101 4.320 0.000 0.000 0.225 85 K C -0.891 175.686 176.600 -0.039 0.000 1.053 85 K CA 2.699 58.977 56.287 -0.014 0.000 0.966 85 K CB -1.708 30.883 32.500 0.152 0.000 0.735 85 K HN 0.384 nan 8.250 nan 0.000 0.455 86 P HA -0.118 nan 4.420 nan 0.000 0.216 86 P C 0.993 178.130 177.300 -0.271 0.000 1.153 86 P CA 1.601 64.578 63.100 -0.205 0.000 0.858 86 P CB -0.112 31.380 31.700 -0.346 0.000 0.789 87 F N -0.140 119.741 119.950 -0.116 0.000 2.098 87 F HA -0.045 4.482 4.527 0.000 0.000 0.294 87 F C 2.562 178.315 175.800 -0.079 0.000 1.107 87 F CA 1.144 59.062 58.000 -0.136 0.000 1.234 87 F CB -1.600 37.173 39.000 -0.377 0.000 1.002 87 F HN -0.148 nan 8.300 nan 0.000 0.472 88 A N 0.501 123.293 122.820 -0.046 0.000 1.884 88 A HA -0.271 4.049 4.320 0.000 0.000 0.219 88 A C 1.985 179.598 177.584 0.050 0.000 1.197 88 A CA 2.441 54.419 52.037 -0.098 0.000 0.637 88 A CB -1.098 17.649 19.000 -0.422 0.000 0.827 88 A HN 0.333 nan 8.150 nan 0.000 0.450 89 D N -0.811 119.612 120.400 0.039 0.000 2.092 89 D HA -0.107 4.533 4.640 0.000 0.000 0.193 89 D C 1.937 178.271 176.300 0.057 0.000 0.994 89 D CA 1.893 55.925 54.000 0.053 0.000 0.828 89 D CB -1.004 39.812 40.800 0.028 0.000 0.963 89 D HN 0.381 nan 8.370 nan 0.000 0.450 90 T N 0.605 115.197 114.554 0.063 0.000 2.896 90 T HA -0.115 4.235 4.350 0.000 0.000 0.270 90 T C 2.011 176.756 174.700 0.076 0.000 1.104 90 T CA 0.329 62.471 62.100 0.070 0.000 1.115 90 T CB -0.223 68.711 68.868 0.110 0.000 0.843 90 T HN -0.016 nan 8.240 nan 0.000 0.523 91 V N 1.498 121.496 119.914 0.141 0.000 2.490 91 V HA -0.188 3.932 4.120 0.000 0.000 0.250 91 V C 2.645 178.749 176.094 0.017 0.000 1.061 91 V CA 1.989 64.341 62.300 0.087 0.000 1.064 91 V CB -1.083 30.828 31.823 0.146 0.000 0.670 91 V HN 0.549 nan 8.190 nan 0.000 0.461 92 T N -0.424 114.146 114.554 0.026 0.000 2.803 92 T HA -0.183 4.167 4.350 0.000 0.000 0.269 92 T C 1.988 176.681 174.700 -0.012 0.000 1.052 92 T CA 1.744 63.851 62.100 0.012 0.000 1.136 92 T CB -0.154 68.723 68.868 0.016 0.000 0.864 92 T HN 0.523 nan 8.240 nan 0.000 0.467 93 S N 1.217 116.899 115.700 -0.029 0.000 2.315 93 S HA -0.041 4.429 4.470 0.000 0.000 0.196 93 S C 2.505 177.057 174.600 -0.080 0.000 1.045 93 S CA 1.091 59.261 58.200 -0.050 0.000 1.055 93 S CB -0.604 62.561 63.200 -0.057 0.000 0.963 93 S HN 0.445 nan 8.310 nan 0.000 0.439 94 V N 1.597 121.427 119.914 -0.140 0.000 2.660 94 V HA -0.095 4.025 4.120 0.000 0.000 0.257 94 V C 2.256 178.248 176.094 -0.169 0.000 1.088 94 V CA 1.764 63.943 62.300 -0.201 0.000 1.106 94 V CB -1.993 29.599 31.823 -0.385 0.000 0.686 94 V HN 0.548 nan 8.190 nan 0.000 0.481 95 G N 0.249 108.979 108.800 -0.118 0.000 2.499 95 G HA2 -0.251 3.709 3.960 0.000 0.000 0.221 95 G HA3 -0.251 3.709 3.960 0.000 0.000 0.221 95 G C 1.088 175.968 174.900 -0.034 0.000 1.109 95 G CA 1.030 46.095 45.100 -0.059 0.000 0.749 95 G HN 0.560 nan 8.290 nan 0.000 0.568 96 D N -0.216 120.161 120.400 -0.039 0.000 2.219 96 D HA -0.036 4.604 4.640 0.000 0.000 0.205 96 D C 2.315 178.601 176.300 -0.024 0.000 0.970 96 D CA 0.234 54.222 54.000 -0.021 0.000 0.851 96 D CB -0.236 40.551 40.800 -0.022 0.000 0.943 96 D HN 0.296 nan 8.370 nan 0.000 0.488 97 R N 0.761 121.231 120.500 -0.051 0.000 2.154 97 R HA -0.139 4.201 4.340 0.000 0.000 0.248 97 R C 1.525 177.812 176.300 -0.021 0.000 1.155 97 R CA 1.176 57.245 56.100 -0.052 0.000 0.979 97 R CB -0.124 30.119 30.300 -0.094 0.000 0.869 97 R HN 0.338 nan 8.270 nan 0.000 0.452 98 I N -2.139 118.428 120.570 -0.004 0.000 3.833 98 I HA 0.200 4.370 4.170 0.000 0.000 0.328 98 I C -0.885 175.275 176.117 0.072 0.000 1.554 98 I CA -0.619 60.714 61.300 0.056 0.000 1.116 98 I CB 0.786 38.842 38.000 0.093 0.000 1.182 98 I HN -0.020 nan 8.210 nan 0.000 0.459 99 Q N 2.202 122.026 119.800 0.041 0.000 2.448 99 Q HA -0.121 4.219 4.340 0.000 0.000 0.356 99 Q C -0.788 175.245 176.000 0.055 0.000 1.430 99 Q CA 0.844 56.671 55.803 0.041 0.000 1.011 99 Q CB -1.471 27.292 28.738 0.041 0.000 1.203 99 Q HN 0.675 nan 8.270 nan 0.000 0.351 100 L N 0.978 122.233 121.223 0.054 0.000 2.292 100 L HA 0.367 4.707 4.340 0.000 0.000 0.284 100 L C 1.017 177.921 176.870 0.057 0.000 1.065 100 L CA -0.816 54.066 54.840 0.070 0.000 0.806 100 L CB 1.184 43.291 42.059 0.080 0.000 1.175 100 L HN 0.084 nan 8.230 nan 0.000 0.431 101 V N 2.316 122.266 119.914 0.061 0.000 3.237 101 V HA -0.076 4.044 4.120 0.000 0.000 0.305 101 V C 1.126 177.251 176.094 0.051 0.000 1.096 101 V CA -0.108 62.222 62.300 0.050 0.000 1.130 101 V CB 0.706 32.560 31.823 0.050 0.000 1.048 101 V HN 0.769 nan 8.190 nan 0.000 0.484 102 D N 1.027 121.453 120.400 0.042 0.000 2.133 102 D HA -0.164 4.476 4.640 0.000 0.000 0.195 102 D C 1.743 178.071 176.300 0.048 0.000 0.997 102 D CA 1.726 55.750 54.000 0.041 0.000 0.840 102 D CB -0.069 40.751 40.800 0.033 0.000 0.947 102 D HN 0.684 nan 8.370 nan 0.000 0.452 103 D N 0.893 121.325 120.400 0.052 0.000 2.092 103 D HA -0.145 4.495 4.640 0.000 0.000 0.193 103 D C 1.518 177.864 176.300 0.077 0.000 0.994 103 D CA 0.900 54.936 54.000 0.060 0.000 0.828 103 D CB -0.176 40.662 40.800 0.062 0.000 0.963 103 D HN 0.237 nan 8.370 nan 0.000 0.450 104 D N 0.989 121.446 120.400 0.095 0.000 2.117 104 D HA -0.114 4.526 4.640 0.000 0.000 0.197 104 D C 2.015 178.377 176.300 0.103 0.000 0.987 104 D CA 0.737 54.818 54.000 0.134 0.000 0.829 104 D CB -0.092 40.797 40.800 0.148 0.000 0.961 104 D HN 0.232 nan 8.370 nan 0.000 0.460 105 K N 0.672 121.118 120.400 0.078 0.000 2.074 105 K HA -0.174 4.146 4.320 0.000 0.000 0.209 105 K C 2.103 178.730 176.600 0.044 0.000 1.048 105 K CA 1.083 57.407 56.287 0.063 0.000 0.926 105 K CB -0.019 32.512 32.500 0.051 0.000 0.713 105 K HN 0.245 nan 8.250 nan 0.000 0.444 106 E N 0.434 120.657 120.200 0.037 0.000 2.031 106 E HA -0.171 4.179 4.350 0.000 0.000 0.193 106 E C 1.872 178.453 176.600 -0.033 0.000 0.994 106 E CA 1.028 57.440 56.400 0.020 0.000 0.800 106 E CB -0.075 29.640 29.700 0.025 0.000 0.752 106 E HN 0.300 nan 8.360 nan 0.000 0.447 107 N N 1.007 119.675 118.700 -0.054 0.000 2.094 107 N HA -0.180 4.560 4.740 0.000 0.000 0.191 107 N C 1.868 177.116 175.510 -0.437 0.000 1.023 107 N CA 0.995 53.916 53.050 -0.215 0.000 0.857 107 N CB -0.289 38.143 38.487 -0.091 0.000 1.013 107 N HN 0.151 nan 8.380 nan 0.000 0.426 108 I N 1.513 121.932 120.570 -0.251 0.000 2.163 108 I HA -0.216 3.954 4.170 0.000 0.000 0.243 108 I C 2.398 178.444 176.117 -0.119 0.000 1.085 108 I CA 0.891 62.088 61.300 -0.171 0.000 1.347 108 I CB -1.459 36.574 38.000 0.055 0.000 1.044 108 I HN 0.043 nan 8.210 nan 0.000 0.408 109 A N 0.383 123.175 122.820 -0.046 0.000 1.877 109 A HA -0.213 4.107 4.320 0.000 0.000 0.216 109 A C 2.405 179.982 177.584 -0.012 0.000 1.186 109 A CA 2.547 54.580 52.037 -0.007 0.000 0.620 109 A CB -1.196 17.846 19.000 0.070 0.000 0.822 109 A HN 0.432 nan 8.150 nan 0.000 0.443 110 T N 0.295 114.826 114.554 -0.038 0.000 2.699 110 T HA -0.154 4.196 4.350 0.000 0.000 0.268 110 T C 2.214 176.740 174.700 -0.291 0.000 1.036 110 T CA 1.798 63.858 62.100 -0.066 0.000 1.147 110 T CB -0.397 68.365 68.868 -0.175 0.000 0.862 110 T HN 0.478 nan 8.240 nan 0.000 0.446 111 S N 0.987 116.389 115.700 -0.497 0.000 2.368 111 S HA 0.011 4.481 4.470 0.000 0.000 0.225 111 S C 2.033 176.415 174.600 -0.364 0.000 1.030 111 S CA 0.868 58.646 58.200 -0.703 0.000 0.999 111 S CB -0.423 62.528 63.200 -0.414 0.000 0.844 111 S HN 0.448 nan 8.310 nan 0.000 0.459 112 I N -0.020 120.406 120.570 -0.239 0.000 2.361 112 I HA -0.221 3.949 4.170 0.000 0.000 0.251 112 I C 1.947 177.887 176.117 -0.294 0.000 1.133 112 I CA 1.329 62.470 61.300 -0.265 0.000 1.413 112 I CB -0.351 37.476 38.000 -0.289 0.000 1.073 112 I HN 0.299 nan 8.210 nan 0.000 0.424 113 Y N 0.746 120.938 120.300 -0.180 0.000 2.130 113 Y HA -0.135 4.415 4.550 0.000 0.000 0.287 113 Y C 2.727 178.588 175.900 -0.065 0.000 1.124 113 Y CA 1.605 59.632 58.100 -0.122 0.000 1.118 113 Y CB -0.974 37.461 38.460 -0.043 0.000 0.994 113 Y HN 0.098 nan 8.280 nan 0.000 0.497 114 G N -0.135 108.700 108.800 0.059 0.000 2.469 114 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 114 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 114 G C 1.597 176.474 174.900 -0.037 0.000 1.150 114 G CA 1.164 46.273 45.100 0.015 0.000 0.763 114 G HN 0.261 nan 8.290 nan 0.000 0.561 115 L N 0.773 122.035 121.223 0.064 0.000 2.042 115 L HA -0.063 4.277 4.340 0.000 0.000 0.210 115 L C 3.104 179.955 176.870 -0.031 0.000 1.076 115 L CA 2.053 56.934 54.840 0.070 0.000 0.749 115 L CB -0.567 41.428 42.059 -0.106 0.000 0.893 115 L HN 0.287 nan 8.230 nan 0.000 0.432 116 S N -1.317 114.287 115.700 -0.161 0.000 2.359 116 S HA -0.222 4.248 4.470 0.000 0.000 0.224 116 S C 2.009 176.464 174.600 -0.243 0.000 1.035 116 S CA 1.500 59.537 58.200 -0.273 0.000 1.018 116 S CB -0.447 62.505 63.200 -0.413 0.000 0.876 116 S HN 0.383 nan 8.310 nan 0.000 0.448 117 F N 0.878 120.728 119.950 -0.166 0.000 2.046 117 F HA -0.086 4.441 4.527 0.000 0.000 0.297 117 F C 2.092 177.866 175.800 -0.044 0.000 1.123 117 F CA 1.901 59.798 58.000 -0.172 0.000 1.199 117 F CB -0.701 38.136 39.000 -0.273 0.000 0.972 117 F HN 0.253 nan 8.300 nan 0.000 0.474 118 F N 0.035 120.099 119.950 0.190 0.000 2.120 118 F HA -0.276 4.251 4.527 0.000 0.000 0.300 118 F C 2.252 178.072 175.800 0.033 0.000 1.095 118 F CA 0.603 58.659 58.000 0.094 0.000 1.249 118 F CB -0.310 38.803 39.000 0.189 0.000 0.995 118 F HN -0.144 nan 8.300 nan 0.000 0.480 119 K N 0.283 120.797 120.400 0.190 0.000 2.228 119 K HA 0.040 4.360 4.320 0.000 0.000 0.202 119 K C 2.038 178.658 176.600 0.032 0.000 1.051 119 K CA 0.941 57.270 56.287 0.070 0.000 0.960 119 K CB -0.664 31.827 32.500 -0.015 0.000 0.743 119 K HN 0.199 nan 8.250 nan 0.000 0.458 120 A N 1.209 124.033 122.820 0.006 0.000 1.929 120 A HA 0.030 4.350 4.320 0.000 0.000 0.216 120 A C 2.356 179.986 177.584 0.077 0.000 1.176 120 A CA 1.607 53.634 52.037 -0.017 0.000 0.628 120 A CB -0.420 18.521 19.000 -0.099 0.000 0.816 120 A HN 0.236 nan 8.150 nan 0.000 0.444 121 A N 0.130 123.030 122.820 0.135 0.000 1.877 121 A HA -0.174 4.147 4.320 0.000 0.000 0.216 121 A C 2.263 180.058 177.584 0.352 0.000 1.186 121 A CA 1.709 53.888 52.037 0.237 0.000 0.620 121 A CB -0.589 18.459 19.000 0.080 0.000 0.822 121 A HN 0.546 nan 8.150 nan 0.000 0.443 122 R N -0.446 120.198 120.500 0.240 0.000 2.094 122 R HA -0.293 4.047 4.340 0.000 0.000 0.239 122 R C 2.376 178.836 176.300 0.267 0.000 1.137 122 R CA 2.415 58.660 56.100 0.241 0.000 0.943 122 R CB -0.445 29.913 30.300 0.097 0.000 0.850 122 R HN 0.568 nan 8.270 nan 0.000 0.433 123 Q N 0.789 120.681 119.800 0.153 0.000 2.014 123 Q HA -0.202 4.138 4.340 0.000 0.000 0.207 123 Q C 2.125 178.181 176.000 0.092 0.000 0.993 123 Q CA 2.134 58.001 55.803 0.107 0.000 0.850 123 Q CB -0.675 28.087 28.738 0.041 0.000 0.916 123 Q HN 0.400 nan 8.270 nan 0.000 0.417 124 L N -0.225 121.048 121.223 0.083 0.000 1.990 124 L HA -0.213 4.127 4.340 0.000 0.000 0.213 124 L C 2.256 179.091 176.870 -0.059 0.000 1.072 124 L CA 2.399 57.241 54.840 0.004 0.000 0.755 124 L CB -1.224 40.875 42.059 0.068 0.000 0.889 124 L HN 0.544 nan 8.230 nan 0.000 0.432 125 Y N -0.648 119.592 120.300 -0.100 0.000 2.207 125 Y HA -0.281 4.269 4.550 0.000 0.000 0.287 125 Y C 2.882 178.611 175.900 -0.286 0.000 1.156 125 Y CA 1.963 59.858 58.100 -0.343 0.000 1.182 125 Y CB -0.444 37.731 38.460 -0.475 0.000 0.979 125 Y HN 0.358 nan 8.280 nan 0.000 0.521 126 S N -1.146 114.589 115.700 0.058 0.000 2.419 126 S HA -0.167 4.303 4.470 0.000 0.000 0.233 126 S C 1.860 176.394 174.600 -0.110 0.000 1.016 126 S CA 1.760 59.990 58.200 0.050 0.000 0.974 126 S CB -0.683 62.689 63.200 0.287 0.000 0.786 126 S HN 0.754 nan 8.310 nan 0.000 0.492 127 T N -1.104 113.364 114.554 -0.143 0.000 3.040 127 T HA 0.376 4.726 4.350 0.000 0.000 0.250 127 T C 0.668 175.302 174.700 -0.110 0.000 1.058 127 T CA -0.287 61.742 62.100 -0.119 0.000 0.988 127 T CB -0.249 68.559 68.868 -0.101 0.000 0.993 127 T HN 0.228 nan 8.240 nan 0.000 0.519 128 M N 1.842 121.286 119.600 -0.261 0.000 2.240 128 M HA 0.228 4.708 4.480 0.000 0.000 0.317 128 M C 0.128 176.377 176.300 -0.085 0.000 1.087 128 M CA -0.541 54.669 55.300 -0.150 0.000 1.176 128 M CB 0.256 32.601 32.600 -0.425 0.000 1.439 128 M HN 0.039 nan 8.290 nan 0.000 0.452 129 L N 1.723 122.952 121.223 0.010 0.000 2.467 129 L HA -0.046 4.294 4.340 0.000 0.000 0.270 129 L C 1.448 178.251 176.870 -0.112 0.000 1.205 129 L CA 0.642 55.446 54.840 -0.060 0.000 0.828 129 L CB -0.014 42.012 42.059 -0.055 0.000 1.101 129 L HN 0.765 nan 8.230 nan 0.000 0.479 130 D N 0.370 120.713 120.400 -0.095 0.000 2.190 130 D HA -0.255 4.385 4.640 0.000 0.000 0.200 130 D C 1.690 177.948 176.300 -0.070 0.000 0.992 130 D CA 1.551 55.489 54.000 -0.104 0.000 0.854 130 D CB 0.337 41.098 40.800 -0.064 0.000 0.936 130 D HN 0.616 nan 8.370 nan 0.000 0.462 131 H N 1.276 120.281 119.070 -0.110 0.000 2.357 131 H HA -0.032 4.524 4.556 0.000 0.000 0.301 131 H C 1.789 177.056 175.328 -0.101 0.000 1.082 131 H CA 1.604 57.600 56.048 -0.086 0.000 1.342 131 H CB 0.154 29.877 29.762 -0.064 0.000 1.389 131 H HN 0.165 nan 8.280 nan 0.000 0.511 132 E N 0.387 120.485 120.200 -0.171 0.000 2.077 132 E HA -0.149 4.201 4.350 0.000 0.000 0.193 132 E C 2.115 178.504 176.600 -0.353 0.000 0.989 132 E CA 1.045 57.298 56.400 -0.245 0.000 0.800 132 E CB 0.035 29.643 29.700 -0.153 0.000 0.746 132 E HN 0.469 nan 8.360 nan 0.000 0.452 133 K N 0.757 120.882 120.400 -0.459 0.000 2.103 133 K HA -0.146 4.174 4.320 0.000 0.000 0.207 133 K C 2.220 178.681 176.600 -0.231 0.000 1.048 133 K CA 1.063 56.977 56.287 -0.621 0.000 0.930 133 K CB -0.179 31.905 32.500 -0.694 0.000 0.716 133 K HN 0.064 nan 8.250 nan 0.000 0.444 134 A N 1.489 124.173 122.820 -0.227 0.000 1.834 134 A HA -0.173 4.147 4.320 0.000 0.000 0.216 134 A C 2.441 179.924 177.584 -0.168 0.000 1.203 134 A CA 2.186 54.124 52.037 -0.165 0.000 0.621 134 A CB -1.192 17.710 19.000 -0.163 0.000 0.841 134 A HN 0.196 nan 8.150 nan 0.000 0.446 135 V N -1.452 118.297 119.914 -0.276 0.000 2.380 135 V HA -0.237 3.883 4.120 0.000 0.000 0.251 135 V C 1.383 177.412 176.094 -0.109 0.000 1.063 135 V CA 2.405 64.585 62.300 -0.200 0.000 1.055 135 V CB -1.109 30.562 31.823 -0.253 0.000 0.657 135 V HN 0.530 nan 8.190 nan 0.000 0.455 136 N N 0.339 118.976 118.700 -0.106 0.000 2.434 136 N HA -0.015 4.725 4.740 0.000 0.000 0.196 136 N C 1.596 177.085 175.510 -0.036 0.000 1.183 136 N CA 0.715 53.739 53.050 -0.044 0.000 0.849 136 N CB 0.295 38.721 38.487 -0.102 0.000 0.992 136 N HN 0.634 nan 8.380 nan 0.000 0.460 137 Q N 1.632 121.405 119.800 -0.045 0.000 2.133 137 Q HA -0.105 4.235 4.340 0.000 0.000 0.208 137 Q C -0.908 175.054 176.000 -0.063 0.000 0.991 137 Q CA 1.874 57.644 55.803 -0.055 0.000 0.867 137 Q CB -1.019 27.700 28.738 -0.031 0.000 0.911 137 Q HN 0.255 nan 8.270 nan 0.000 0.417 138 P HA -0.154 nan 4.420 nan 0.000 0.216 138 P C 0.203 177.472 177.300 -0.051 0.000 1.150 138 P CA 1.224 64.306 63.100 -0.030 0.000 0.843 138 P CB 0.018 31.705 31.700 -0.022 0.000 0.787 139 L N -1.354 119.831 121.223 -0.063 0.000 2.791 139 L HA 0.205 4.545 4.340 0.000 0.000 0.239 139 L C 1.830 178.585 176.870 -0.191 0.000 1.203 139 L CA -0.054 54.722 54.840 -0.106 0.000 1.002 139 L CB -0.250 41.777 42.059 -0.054 0.000 1.295 139 L HN -0.104 nan 8.230 nan 0.000 0.504 140 K N 1.088 121.327 120.400 -0.268 0.000 2.442 140 K HA -0.118 4.202 4.320 0.000 0.000 0.198 140 K C 2.012 178.402 176.600 -0.350 0.000 1.044 140 K CA 0.953 56.931 56.287 -0.514 0.000 0.948 140 K CB 0.148 32.327 32.500 -0.535 0.000 0.762 140 K HN 0.400 nan 8.250 nan 0.000 0.472 141 A N 0.297 123.052 122.820 -0.108 0.000 1.972 141 A HA -0.103 4.217 4.320 0.000 0.000 0.219 141 A C 2.055 179.608 177.584 -0.052 0.000 1.169 141 A CA 1.359 53.451 52.037 0.091 0.000 0.635 141 A CB -0.392 18.708 19.000 0.167 0.000 0.810 141 A HN 0.153 nan 8.150 nan 0.000 0.446 142 V N -1.337 118.313 119.914 -0.441 0.000 2.407 142 V HA -0.286 3.834 4.120 0.000 0.000 0.248 142 V C 2.335 178.323 176.094 -0.178 0.000 1.055 142 V CA 2.115 64.043 62.300 -0.619 0.000 1.049 142 V CB -1.048 30.363 31.823 -0.686 0.000 0.662 142 V HN 0.777 nan 8.190 nan 0.000 0.455 143 Y N -0.440 119.652 120.300 -0.347 0.000 2.243 143 Y HA -0.156 4.394 4.550 0.000 0.000 0.293 143 Y C 2.330 178.147 175.900 -0.139 0.000 1.124 143 Y CA 1.179 59.093 58.100 -0.309 0.000 1.159 143 Y CB -0.436 37.607 38.460 -0.695 0.000 1.008 143 Y HN 0.271 nan 8.280 nan 0.000 0.527 144 Y N 0.532 120.724 120.300 -0.179 0.000 2.145 144 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 144 Y C 1.404 177.202 175.900 -0.169 0.000 1.145 144 Y CA 0.747 58.720 58.100 -0.211 0.000 1.148 144 Y CB -0.360 38.076 38.460 -0.039 0.000 0.981 144 Y HN 0.034 nan 8.280 nan 0.000 0.507 145 D N 1.799 122.261 120.400 0.104 0.000 2.533 145 D HA -0.114 4.526 4.640 0.000 0.000 0.236 145 D C -0.207 176.096 176.300 0.005 0.000 1.137 145 D CA 0.659 54.699 54.000 0.068 0.000 0.867 145 D CB 0.594 41.478 40.800 0.140 0.000 1.170 145 D HN 0.478 nan 8.370 nan 0.000 0.474 146 E N 2.273 122.471 120.200 -0.003 0.000 2.685 146 E HA 0.078 4.428 4.350 0.000 0.000 0.208 146 E C -0.184 176.419 176.600 0.006 0.000 0.996 146 E CA -0.308 56.082 56.400 -0.017 0.000 1.054 146 E CB 0.508 30.192 29.700 -0.027 0.000 1.075 146 E HN 0.354 nan 8.360 nan 0.000 0.460 147 T N 3.820 118.390 114.554 0.026 0.000 2.866 147 T HA 0.039 4.389 4.350 0.000 0.000 0.293 147 T C -2.263 172.460 174.700 0.038 0.000 1.005 147 T CA -0.732 61.406 62.100 0.062 0.000 1.162 147 T CB 0.163 69.078 68.868 0.078 0.000 0.968 147 T HN 0.030 nan 8.240 nan 0.000 0.530 148 P HA 0.330 nan 4.420 nan 0.000 0.271 148 P C -0.252 177.048 177.300 -0.000 0.000 1.218 148 P CA -0.363 62.748 63.100 0.019 0.000 0.780 148 P CB 0.386 32.108 31.700 0.037 0.000 0.901 149 I N -1.979 118.548 120.570 -0.073 0.000 3.174 149 I HA 0.663 4.833 4.170 0.000 0.000 0.313 149 I C -2.886 173.106 176.117 -0.209 0.000 1.155 149 I CA -3.704 57.497 61.300 -0.165 0.000 0.977 149 I CB 1.898 39.756 38.000 -0.236 0.000 1.248 149 I HN 0.011 nan 8.210 nan 0.000 0.453 150 P HA -0.005 nan 4.420 nan 0.000 0.265 150 P C 0.412 177.585 177.300 -0.212 0.000 1.187 150 P CA 0.456 63.367 63.100 -0.315 0.000 0.766 150 P CB 0.827 32.113 31.700 -0.690 0.000 0.820 151 A N 3.752 126.553 122.820 -0.032 0.000 1.869 151 A HA -0.293 4.027 4.320 0.000 0.000 0.218 151 A C 1.710 179.238 177.584 -0.094 0.000 1.203 151 A CA 2.094 54.103 52.037 -0.047 0.000 0.638 151 A CB -1.897 17.106 19.000 0.005 0.000 0.831 151 A HN 0.666 nan 8.150 nan 0.000 0.450 152 H N -1.474 117.606 119.070 0.017 0.000 2.423 152 H HA -0.046 4.510 4.556 0.000 0.000 0.297 152 H C 1.941 177.258 175.328 -0.018 0.000 1.075 152 H CA 1.715 57.811 56.048 0.081 0.000 1.342 152 H CB -0.353 29.558 29.762 0.248 0.000 1.395 152 H HN 0.625 nan 8.280 nan 0.000 0.530 153 M N -0.265 119.185 119.600 -0.251 0.000 2.149 153 M HA -0.192 4.288 4.480 0.000 0.000 0.261 153 M C 2.337 178.406 176.300 -0.385 0.000 1.064 153 M CA 1.798 56.669 55.300 -0.715 0.000 1.102 153 M CB -0.125 31.599 32.600 -1.461 0.000 1.369 153 M HN 0.166 nan 8.290 nan 0.000 0.408 154 S N -0.089 115.437 115.700 -0.290 0.000 2.338 154 S HA -0.035 4.435 4.470 0.000 0.000 0.218 154 S C 2.102 176.599 174.600 -0.171 0.000 1.032 154 S CA 1.597 59.671 58.200 -0.210 0.000 0.999 154 S CB -1.322 61.779 63.200 -0.165 0.000 0.905 154 S HN 0.719 nan 8.310 nan 0.000 0.439 155 G N 1.301 110.010 108.800 -0.153 0.000 2.574 155 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 155 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 155 G C 1.720 176.538 174.900 -0.136 0.000 1.173 155 G CA 1.480 46.497 45.100 -0.139 0.000 0.772 155 G HN 0.784 nan 8.290 nan 0.000 0.585 156 A N 0.606 123.344 122.820 -0.137 0.000 1.865 156 A HA 0.034 4.354 4.320 0.000 0.000 0.217 156 A C 2.483 179.916 177.584 -0.252 0.000 1.191 156 A CA 1.562 53.468 52.037 -0.219 0.000 0.623 156 A CB -0.563 18.196 19.000 -0.401 0.000 0.826 156 A HN 0.375 nan 8.150 nan 0.000 0.444 157 L N -0.435 120.635 121.223 -0.255 0.000 2.129 157 L HA -0.177 4.163 4.340 0.000 0.000 0.212 157 L C 2.625 179.425 176.870 -0.118 0.000 1.087 157 L CA 0.902 55.619 54.840 -0.206 0.000 0.757 157 L CB -0.845 41.094 42.059 -0.199 0.000 0.896 157 L HN 0.526 nan 8.230 nan 0.000 0.434 158 G N 0.854 109.592 108.800 -0.102 0.000 2.564 158 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 158 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 158 G C 1.460 176.383 174.900 0.038 0.000 1.124 158 G CA 0.764 45.842 45.100 -0.038 0.000 0.764 158 G HN 0.655 nan 8.290 nan 0.000 0.550 159 I N -0.781 119.789 120.570 0.001 0.000 2.876 159 I HA 0.291 4.461 4.170 0.000 0.000 0.264 159 I C 1.330 177.509 176.117 0.103 0.000 1.204 159 I CA -0.355 61.010 61.300 0.107 0.000 1.485 159 I CB -0.131 37.883 38.000 0.023 0.000 1.103 159 I HN 0.097 nan 8.210 nan 0.000 0.446 160 I N 1.060 121.644 120.570 0.022 0.000 2.764 160 I HA 0.744 4.914 4.170 0.000 0.000 0.294 160 I C 0.437 176.544 176.117 -0.017 0.000 1.045 160 I CA 0.069 61.367 61.300 -0.005 0.000 1.340 160 I CB 0.482 38.464 38.000 -0.031 0.000 1.436 160 I HN 0.300 nan 8.210 nan 0.000 0.567 161 G N 2.233 111.001 108.800 -0.053 0.000 2.440 161 G HA2 -0.073 3.887 3.960 0.000 0.000 0.684 161 G HA3 -0.073 3.887 3.960 0.000 0.000 0.684 161 G C -0.686 174.164 174.900 -0.083 0.000 1.309 161 G CA -0.898 44.128 45.100 -0.124 0.000 0.931 161 G HN 1.021 nan 8.290 nan 0.000 0.612 162 H N -0.195 118.844 119.070 -0.050 0.000 2.929 162 H HA 0.439 4.995 4.556 0.000 0.000 0.358 162 H C 1.171 176.442 175.328 -0.095 0.000 1.111 162 H CA 1.101 57.112 56.048 -0.061 0.000 1.409 162 H CB 0.478 30.201 29.762 -0.064 0.000 1.373 162 H HN 0.817 nan 8.280 nan 0.000 0.610 163 M N 0.566 120.187 119.600 0.034 0.000 2.327 163 M HA 0.428 4.909 4.480 0.000 0.000 0.298 163 M C -0.839 175.417 176.300 -0.073 0.000 1.065 163 M CA -1.188 54.067 55.300 -0.075 0.000 0.916 163 M CB 2.692 35.213 32.600 -0.130 0.000 1.630 163 M HN 0.368 nan 8.290 nan 0.000 0.442 164 K N 1.505 121.849 120.400 -0.093 0.000 2.201 164 K HA 0.728 5.048 4.320 0.000 0.000 0.278 164 K C -0.537 176.014 176.600 -0.082 0.000 1.027 164 K CA -0.228 56.013 56.287 -0.077 0.000 0.909 164 K CB 1.312 33.770 32.500 -0.070 0.000 1.062 164 K HN 0.847 nan 8.250 nan 0.000 0.465 165 T N -1.014 113.500 114.554 -0.067 0.000 2.865 165 T HA 0.306 4.656 4.350 0.000 0.000 0.294 165 T C 0.338 175.009 174.700 -0.048 0.000 1.119 165 T CA -1.203 60.860 62.100 -0.062 0.000 1.007 165 T CB 1.394 70.218 68.868 -0.073 0.000 1.225 165 T HN 0.598 nan 8.240 nan 0.000 0.515 166 K N 0.254 120.633 120.400 -0.034 0.000 2.633 166 K HA 0.121 4.441 4.320 0.000 0.000 0.193 166 K C 0.819 177.401 176.600 -0.030 0.000 1.033 166 K CA 0.345 56.622 56.287 -0.017 0.000 0.980 166 K CB -0.238 32.268 32.500 0.009 0.000 0.800 166 K HN 0.382 nan 8.250 nan 0.000 0.493 167 V N -1.047 118.830 119.914 -0.062 0.000 3.548 167 V HA 0.216 4.336 4.120 0.000 0.000 0.279 167 V C 0.601 176.656 176.094 -0.066 0.000 1.446 167 V CA 0.428 62.678 62.300 -0.084 0.000 1.023 167 V CB 1.039 32.764 31.823 -0.164 0.000 0.820 167 V HN 0.514 nan 8.190 nan 0.000 0.438 168 G N -0.015 108.751 108.800 -0.057 0.000 2.325 168 G HA2 0.010 3.970 3.960 0.000 0.000 0.285 168 G HA3 0.010 3.970 3.960 0.000 0.000 0.285 168 G C -2.067 172.803 174.900 -0.049 0.000 1.303 168 G CA -0.688 44.386 45.100 -0.043 0.000 0.970 168 G HN 0.017 nan 8.290 nan 0.000 0.490 169 D N 0.328 120.701 120.400 -0.044 0.000 2.225 169 D HA 0.484 5.124 4.640 0.000 0.000 0.248 169 D C -0.018 176.256 176.300 -0.043 0.000 1.096 169 D CA -0.000 53.965 54.000 -0.057 0.000 0.863 169 D CB 2.024 42.773 40.800 -0.085 0.000 1.156 169 D HN 0.334 nan 8.370 nan 0.000 0.450 170 V N 3.732 123.625 119.914 -0.035 0.000 2.347 170 V HA 0.316 4.436 4.120 0.000 0.000 0.280 170 V C 0.448 176.555 176.094 0.022 0.000 1.021 170 V CA -0.728 61.574 62.300 0.003 0.000 0.847 170 V CB 1.140 32.988 31.823 0.042 0.000 0.990 170 V HN 0.301 nan 8.190 nan 0.000 0.444 171 L N 4.349 125.588 121.223 0.027 0.000 2.375 171 L HA 0.588 4.928 4.340 0.000 0.000 0.268 171 L C -0.183 176.844 176.870 0.262 0.000 1.058 171 L CA -1.039 53.844 54.840 0.071 0.000 0.803 171 L CB 1.723 43.678 42.059 -0.173 0.000 1.212 171 L HN 0.300 nan 8.230 nan 0.000 0.451 172 V N 1.742 121.942 119.914 0.477 0.000 2.427 172 V HA 0.078 4.198 4.120 0.000 0.000 0.268 172 V C 0.506 176.736 176.094 0.227 0.000 1.046 172 V CA -0.492 61.945 62.300 0.229 0.000 0.970 172 V CB 0.652 32.513 31.823 0.063 0.000 1.001 172 V HN 0.603 nan 8.190 nan 0.000 0.476 173 K N 3.660 124.166 120.400 0.178 0.000 2.472 173 K HA 0.008 4.328 4.320 0.000 0.000 0.280 173 K C 0.368 177.061 176.600 0.154 0.000 1.028 173 K CA 0.471 56.855 56.287 0.161 0.000 1.045 173 K CB -0.185 32.404 32.500 0.148 0.000 0.902 173 K HN 0.873 nan 8.250 nan 0.000 0.478 174 D N 2.226 122.715 120.400 0.148 0.000 2.772 174 D HA -0.275 4.365 4.640 0.000 0.000 0.233 174 D C 0.759 177.151 176.300 0.154 0.000 1.143 174 D CA 0.679 54.766 54.000 0.144 0.000 0.700 174 D CB -0.847 40.037 40.800 0.139 0.000 1.076 174 D HN 0.655 nan 8.370 nan 0.000 0.430 175 A N 0.347 123.260 122.820 0.155 0.000 1.903 175 A HA -0.091 4.229 4.320 0.000 0.000 0.219 175 A C 2.605 180.271 177.584 0.136 0.000 1.191 175 A CA 2.355 54.463 52.037 0.117 0.000 0.638 175 A CB -1.008 18.033 19.000 0.067 0.000 0.823 175 A HN 0.561 nan 8.150 nan 0.000 0.451 176 G N -0.727 108.146 108.800 0.122 0.000 2.476 176 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 176 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 176 G C 1.541 176.534 174.900 0.155 0.000 1.164 176 G CA 1.453 46.625 45.100 0.120 0.000 0.768 176 G HN 0.381 nan 8.290 nan 0.000 0.560 177 V N 0.683 120.696 119.914 0.165 0.000 2.295 177 V HA -0.138 3.982 4.120 0.000 0.000 0.246 177 V C 2.689 178.918 176.094 0.225 0.000 1.049 177 V CA 1.644 64.072 62.300 0.212 0.000 1.024 177 V CB -0.603 31.366 31.823 0.243 0.000 0.648 177 V HN 0.336 nan 8.190 nan 0.000 0.447 178 L N -0.053 121.306 121.223 0.227 0.000 1.990 178 L HA -0.226 4.114 4.340 0.000 0.000 0.213 178 L C 2.239 179.241 176.870 0.219 0.000 1.072 178 L CA 2.294 57.284 54.840 0.250 0.000 0.755 178 L CB -1.023 41.166 42.059 0.216 0.000 0.889 178 L HN 0.379 nan 8.230 nan 0.000 0.432 179 F N 0.534 120.522 119.950 0.064 0.000 2.115 179 F HA -0.310 4.217 4.527 0.000 0.000 0.300 179 F C 2.256 178.049 175.800 -0.012 0.000 1.092 179 F CA 2.275 60.291 58.000 0.027 0.000 1.245 179 F CB -0.321 38.682 39.000 0.005 0.000 0.995 179 F HN 0.137 nan 8.300 nan 0.000 0.481 180 K N -0.171 120.072 120.400 -0.262 0.000 2.062 180 K HA -0.069 4.251 4.320 0.000 0.000 0.205 180 K C 2.214 178.751 176.600 -0.105 0.000 1.051 180 K CA 1.233 57.215 56.287 -0.509 0.000 0.941 180 K CB -0.236 31.626 32.500 -1.064 0.000 0.719 180 K HN 0.274 nan 8.250 nan 0.000 0.440 181 R N 0.501 121.120 120.500 0.198 0.000 2.073 181 R HA -0.092 4.248 4.340 0.000 0.000 0.234 181 R C 2.570 179.054 176.300 0.306 0.000 1.134 181 R CA 1.471 57.816 56.100 0.407 0.000 0.952 181 R CB -0.713 29.870 30.300 0.472 0.000 0.850 181 R HN 0.316 nan 8.270 nan 0.000 0.433 182 G N 0.362 109.288 108.800 0.211 0.000 2.469 182 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 182 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 182 G C 1.380 176.306 174.900 0.043 0.000 1.150 182 G CA 1.436 46.622 45.100 0.144 0.000 0.763 182 G HN 0.263 nan 8.290 nan 0.000 0.561 183 T N 1.518 116.016 114.554 -0.093 0.000 2.708 183 T HA 0.044 4.394 4.350 0.000 0.000 0.266 183 T C 2.837 177.590 174.700 0.088 0.000 1.037 183 T CA 1.541 63.603 62.100 -0.064 0.000 1.146 183 T CB -0.405 68.216 68.868 -0.410 0.000 0.865 183 T HN 0.383 nan 8.240 nan 0.000 0.435 184 A N 1.492 124.382 122.820 0.116 0.000 1.908 184 A HA 0.099 4.419 4.320 0.000 0.000 0.218 184 A C 2.642 180.306 177.584 0.134 0.000 1.181 184 A CA 1.922 54.112 52.037 0.256 0.000 0.627 184 A CB -1.129 18.180 19.000 0.515 0.000 0.818 184 A HN 0.508 nan 8.150 nan 0.000 0.445 185 A N -0.486 122.296 122.820 -0.064 0.000 1.908 185 A HA 0.071 4.391 4.320 0.000 0.000 0.218 185 A C 2.426 179.672 177.584 -0.564 0.000 1.181 185 A CA 2.060 53.826 52.037 -0.452 0.000 0.627 185 A CB -1.410 16.914 19.000 -1.126 0.000 0.818 185 A HN 0.756 nan 8.150 nan 0.000 0.445 186 G N -0.776 107.703 108.800 -0.536 0.000 2.402 186 G HA2 -0.078 3.882 3.960 0.000 0.000 0.216 186 G HA3 -0.078 3.882 3.960 0.000 0.000 0.216 186 G C 1.471 176.161 174.900 -0.350 0.000 1.162 186 G CA 1.143 45.768 45.100 -0.791 0.000 0.777 186 G HN 0.329 nan 8.290 nan 0.000 0.539 187 V N 1.036 120.961 119.914 0.018 0.000 2.490 187 V HA -0.159 3.961 4.120 0.000 0.000 0.250 187 V C 3.082 179.150 176.094 -0.044 0.000 1.061 187 V CA 2.263 64.595 62.300 0.053 0.000 1.064 187 V CB -0.653 31.049 31.823 -0.201 0.000 0.670 187 V HN 0.385 nan 8.190 nan 0.000 0.461 188 T N -1.139 113.429 114.554 0.022 0.000 2.851 188 T HA -0.087 4.263 4.350 0.000 0.000 0.262 188 T C 2.072 176.819 174.700 0.080 0.000 1.043 188 T CA 0.736 62.909 62.100 0.122 0.000 1.140 188 T CB -0.149 68.827 68.868 0.181 0.000 0.872 188 T HN 0.185 nan 8.240 nan 0.000 0.446 189 K N 0.936 121.336 120.400 -0.001 0.000 2.032 189 K HA 0.039 4.359 4.320 0.000 0.000 0.209 189 K C 1.896 178.490 176.600 -0.009 0.000 1.048 189 K CA 1.295 57.568 56.287 -0.024 0.000 0.927 189 K CB -0.801 31.677 32.500 -0.037 0.000 0.712 189 K HN 0.355 nan 8.250 nan 0.000 0.441 190 F N 1.304 121.237 119.950 -0.029 0.000 2.216 190 F HA -0.117 4.410 4.527 0.000 0.000 0.300 190 F C 2.096 177.930 175.800 0.057 0.000 1.085 190 F CA 1.008 59.025 58.000 0.028 0.000 1.326 190 F CB -0.058 38.983 39.000 0.068 0.000 1.027 190 F HN -0.110 nan 8.300 nan 0.000 0.497 191 S N -0.557 115.276 115.700 0.220 0.000 2.727 191 S HA -0.070 4.400 4.470 0.000 0.000 0.226 191 S C 1.522 176.224 174.600 0.170 0.000 0.963 191 S CA 0.358 58.684 58.200 0.211 0.000 0.950 191 S CB -0.436 62.929 63.200 0.274 0.000 0.779 191 S HN 0.456 nan 8.310 nan 0.000 0.532 192 E N 0.387 120.654 120.200 0.112 0.000 2.364 192 E HA 0.115 4.465 4.350 0.000 0.000 0.196 192 E C 1.410 178.050 176.600 0.068 0.000 0.990 192 E CA -0.005 56.438 56.400 0.071 0.000 0.886 192 E CB 0.141 29.854 29.700 0.020 0.000 0.866 192 E HN 0.343 nan 8.360 nan 0.000 0.493 193 I N 1.879 122.497 120.570 0.080 0.000 2.248 193 I HA -0.190 3.980 4.170 0.000 0.000 0.248 193 I C 0.359 176.552 176.117 0.127 0.000 1.107 193 I CA 1.501 62.864 61.300 0.105 0.000 1.373 193 I CB -0.772 37.344 38.000 0.193 0.000 1.055 193 I HN 0.006 nan 8.210 nan 0.000 0.418 194 D N 0.094 120.574 120.400 0.134 0.000 2.646 194 D HA 0.149 4.790 4.640 0.000 0.000 0.245 194 D C 0.236 176.601 176.300 0.108 0.000 1.099 194 D CA -0.502 53.569 54.000 0.118 0.000 0.849 194 D CB 1.098 41.974 40.800 0.128 0.000 1.448 194 D HN -0.137 nan 8.370 nan 0.000 0.489 195 N N 0.903 119.654 118.700 0.086 0.000 2.734 195 N HA -0.111 4.629 4.740 0.000 0.000 0.201 195 N C -0.093 175.471 175.510 0.089 0.000 1.458 195 N CA 0.358 53.455 53.050 0.078 0.000 0.931 195 N CB -0.133 38.389 38.487 0.058 0.000 1.119 195 N HN 0.359 nan 8.380 nan 0.000 0.454 196 D N 0.850 121.320 120.400 0.117 0.000 2.455 196 D HA -0.099 4.541 4.640 0.000 0.000 0.265 196 D C 0.341 176.721 176.300 0.134 0.000 1.284 196 D CA 0.523 54.603 54.000 0.133 0.000 0.944 196 D CB 0.454 41.373 40.800 0.199 0.000 1.121 196 D HN 0.246 nan 8.370 nan 0.000 0.525 197 K N 2.159 122.603 120.400 0.073 0.000 2.444 197 K HA 0.003 4.323 4.320 0.000 0.000 0.193 197 K C 1.693 178.287 176.600 -0.011 0.000 1.024 197 K CA 0.033 56.352 56.287 0.052 0.000 1.077 197 K CB 0.413 32.930 32.500 0.028 0.000 0.833 197 K HN 0.378 nan 8.250 nan 0.000 0.517 198 T N 0.394 114.891 114.554 -0.095 0.000 2.720 198 T HA -0.150 4.200 4.350 0.000 0.000 0.268 198 T C 0.124 174.476 174.700 -0.580 0.000 1.037 198 T CA 1.216 63.068 62.100 -0.413 0.000 1.144 198 T CB -0.074 68.415 68.868 -0.632 0.000 0.864 198 T HN 0.307 nan 8.240 nan 0.000 0.444 199 W N 2.547 123.851 121.300 0.008 0.000 2.347 199 W HA 0.581 5.242 4.660 0.000 0.000 0.321 199 W C 0.169 176.794 176.519 0.177 0.000 0.971 199 W CA -0.962 56.388 57.345 0.009 0.000 1.508 199 W CB -0.063 29.323 29.460 -0.124 0.000 1.299 199 W HN -0.046 nan 8.180 nan 0.000 0.399 200 N N 3.495 122.423 118.700 0.380 0.000 2.673 200 N HA 0.329 5.069 4.740 0.000 0.000 0.265 200 N C -1.574 174.024 175.510 0.146 0.000 1.709 200 N CA 0.049 53.236 53.050 0.228 0.000 0.792 200 N CB -0.022 38.541 38.487 0.126 0.000 1.286 200 N HN 0.285 nan 8.380 nan 0.000 0.506 201 L N -0.864 120.434 121.223 0.126 0.000 2.230 201 L HA 0.548 4.888 4.340 0.000 0.000 0.255 201 L C -0.471 176.330 176.870 -0.115 0.000 1.039 201 L CA -1.074 53.704 54.840 -0.105 0.000 0.846 201 L CB 1.516 43.316 42.059 -0.431 0.000 1.419 201 L HN 0.094 nan 8.230 nan 0.000 0.435 202 D N -0.480 119.818 120.400 -0.171 0.000 2.524 202 D HA 0.185 4.825 4.640 0.000 0.000 0.222 202 D C 0.870 177.030 176.300 -0.234 0.000 1.142 202 D CA -0.320 53.589 54.000 -0.153 0.000 0.973 202 D CB 0.466 41.186 40.800 -0.134 0.000 1.025 202 D HN 0.445 nan 8.370 nan 0.000 0.519 203 C N 1.149 120.333 119.300 -0.193 0.000 2.397 203 C HA -0.200 4.260 4.460 0.000 0.000 0.282 203 C C 2.555 177.341 174.990 -0.340 0.000 1.252 203 C CA 1.284 60.197 59.018 -0.174 0.000 1.811 203 C CB -1.523 26.247 27.740 0.050 0.000 2.027 203 C HN 0.732 nan 8.230 nan 0.000 0.503 204 S N -0.077 115.239 115.700 -0.640 0.000 2.595 204 S HA -0.037 4.433 4.470 0.000 0.000 0.235 204 S C 1.165 175.469 174.600 -0.494 0.000 0.974 204 S CA 0.931 58.481 58.200 -1.084 0.000 0.942 204 S CB -0.399 62.113 63.200 -1.147 0.000 0.766 204 S HN 0.787 nan 8.310 nan 0.000 0.536 205 K N 0.039 120.244 120.400 -0.325 0.000 2.440 205 K HA 0.371 4.691 4.320 0.000 0.000 0.207 205 K C -0.185 176.293 176.600 -0.203 0.000 1.112 205 K CA -0.240 55.919 56.287 -0.212 0.000 1.036 205 K CB 0.368 32.762 32.500 -0.177 0.000 0.935 205 K HN 0.321 nan 8.250 nan 0.000 0.564 206 L N 2.737 123.795 121.223 -0.275 0.000 2.485 206 L HA 0.074 4.414 4.340 0.000 0.000 0.275 206 L C 0.169 176.806 176.870 -0.388 0.000 1.207 206 L CA -0.168 54.400 54.840 -0.453 0.000 0.855 206 L CB 0.328 41.984 42.059 -0.671 0.000 1.114 206 L HN -0.117 nan 8.230 nan 0.000 0.485 207 V N -0.746 118.881 119.914 -0.478 0.000 2.808 207 V HA 0.552 4.672 4.120 0.000 0.000 0.308 207 V C -0.780 175.182 176.094 -0.219 0.000 1.099 207 V CA -0.979 61.257 62.300 -0.107 0.000 0.920 207 V CB 2.021 33.905 31.823 0.102 0.000 1.014 207 V HN 0.673 nan 8.190 nan 0.000 0.425 208 W N 1.503 122.884 121.300 0.134 0.000 2.630 208 W HA 0.729 5.389 4.660 0.000 0.000 0.365 208 W C 0.650 177.349 176.519 0.301 0.000 1.270 208 W CA -0.538 56.874 57.345 0.112 0.000 1.291 208 W CB 2.482 31.979 29.460 0.061 0.000 1.440 208 W HN 0.801 nan 8.180 nan 0.000 0.652 209 A N 1.567 124.698 122.820 0.519 0.000 2.840 209 A HA 0.142 4.463 4.320 0.000 0.000 0.269 209 A C -0.360 177.384 177.584 0.266 0.000 1.439 209 A CA 0.114 52.446 52.037 0.490 0.000 1.083 209 A CB -1.443 17.801 19.000 0.406 0.000 1.019 209 A HN 0.451 nan 8.150 nan 0.000 0.607 210 D N -2.804 117.727 120.400 0.219 0.000 2.497 210 D HA 0.240 4.880 4.640 0.000 0.000 0.243 210 D C 0.675 176.980 176.300 0.008 0.000 1.039 210 D CA -0.720 53.316 54.000 0.060 0.000 1.052 210 D CB 0.272 41.133 40.800 0.101 0.000 1.344 210 D HN 0.090 nan 8.370 nan 0.000 0.553 211 H N -0.091 119.044 119.070 0.107 0.000 2.353 211 H HA -0.126 4.430 4.556 0.000 0.000 0.300 211 H C 2.040 177.410 175.328 0.071 0.000 1.090 211 H CA 2.196 58.290 56.048 0.077 0.000 1.327 211 H CB -0.315 29.494 29.762 0.078 0.000 1.383 211 H HN 0.582 nan 8.280 nan 0.000 0.508 212 S N 0.378 116.199 115.700 0.202 0.000 2.374 212 S HA -0.180 4.290 4.470 0.000 0.000 0.227 212 S C 2.407 177.089 174.600 0.136 0.000 1.037 212 S CA 1.737 60.028 58.200 0.153 0.000 1.024 212 S CB -0.485 62.795 63.200 0.133 0.000 0.861 212 S HN 0.254 nan 8.310 nan 0.000 0.456 213 S N 1.954 117.744 115.700 0.150 0.000 2.357 213 S HA 0.103 4.573 4.470 0.000 0.000 0.221 213 S C 1.767 176.372 174.600 0.008 0.000 1.031 213 S CA 0.951 59.230 58.200 0.133 0.000 0.982 213 S CB -0.721 62.617 63.200 0.230 0.000 0.853 213 S HN 0.447 nan 8.310 nan 0.000 0.458 214 L N 1.998 123.195 121.223 -0.043 0.000 2.013 214 L HA -0.106 4.234 4.340 0.000 0.000 0.212 214 L C 2.373 179.204 176.870 -0.066 0.000 1.073 214 L CA 2.092 56.839 54.840 -0.155 0.000 0.753 214 L CB -1.134 40.871 42.059 -0.091 0.000 0.890 214 L HN 0.296 nan 8.230 nan 0.000 0.432 215 S N -1.157 114.556 115.700 0.022 0.000 2.370 215 S HA -0.281 4.189 4.470 0.000 0.000 0.226 215 S C 2.116 176.726 174.600 0.016 0.000 1.033 215 S CA 1.865 60.083 58.200 0.031 0.000 1.011 215 S CB -0.417 62.820 63.200 0.062 0.000 0.852 215 S HN 0.604 nan 8.310 nan 0.000 0.457 216 M N 0.521 120.136 119.600 0.025 0.000 2.156 216 M HA -0.038 4.442 4.480 0.000 0.000 0.264 216 M C 1.701 178.000 176.300 -0.002 0.000 1.067 216 M CA 1.363 56.681 55.300 0.030 0.000 1.131 216 M CB -0.266 32.369 32.600 0.059 0.000 1.368 216 M HN 0.304 nan 8.290 nan 0.000 0.416 217 I N 1.091 121.633 120.570 -0.047 0.000 2.091 217 I HA -0.358 3.812 4.170 0.000 0.000 0.239 217 I C 2.199 178.284 176.117 -0.055 0.000 1.061 217 I CA 1.862 63.112 61.300 -0.084 0.000 1.317 217 I CB -1.436 36.428 38.000 -0.228 0.000 1.031 217 I HN 0.389 nan 8.210 nan 0.000 0.401 218 K N -0.129 120.236 120.400 -0.060 0.000 2.113 218 K HA -0.212 4.108 4.320 0.000 0.000 0.208 218 K C 2.283 178.875 176.600 -0.013 0.000 1.047 218 K CA 1.081 57.348 56.287 -0.033 0.000 0.928 218 K CB -0.187 32.295 32.500 -0.029 0.000 0.716 218 K HN 0.250 nan 8.250 nan 0.000 0.446 219 R N 1.324 121.821 120.500 -0.005 0.000 2.066 219 R HA -0.062 4.278 4.340 0.000 0.000 0.232 219 R C 2.180 178.487 176.300 0.010 0.000 1.131 219 R CA 1.082 57.185 56.100 0.005 0.000 0.955 219 R CB -0.294 30.017 30.300 0.017 0.000 0.851 219 R HN 0.191 nan 8.270 nan 0.000 0.432 220 L N 0.440 121.670 121.223 0.012 0.000 2.191 220 L HA -0.124 4.216 4.340 0.000 0.000 0.212 220 L C 2.659 179.538 176.870 0.016 0.000 1.103 220 L CA 1.054 55.904 54.840 0.017 0.000 0.769 220 L CB -0.555 41.514 42.059 0.017 0.000 0.908 220 L HN 0.257 nan 8.230 nan 0.000 0.438 221 A N -0.215 122.611 122.820 0.010 0.000 1.841 221 A HA -0.174 4.146 4.320 0.000 0.000 0.214 221 A C 2.530 180.124 177.584 0.017 0.000 1.195 221 A CA 1.916 53.964 52.037 0.017 0.000 0.611 221 A CB -0.710 18.298 19.000 0.014 0.000 0.835 221 A HN 0.327 nan 8.150 nan 0.000 0.443 222 S N -0.112 115.590 115.700 0.004 0.000 2.365 222 S HA -0.239 4.232 4.470 0.000 0.000 0.225 222 S C 1.882 176.483 174.600 0.002 0.000 1.039 222 S CA 1.806 60.001 58.200 -0.008 0.000 1.033 222 S CB -0.424 62.766 63.200 -0.018 0.000 0.887 222 S HN 0.669 nan 8.310 nan 0.000 0.447 223 E N 0.639 120.846 120.200 0.011 0.000 2.038 223 E HA -0.207 4.143 4.350 0.000 0.000 0.195 223 E C 2.178 178.792 176.600 0.024 0.000 1.000 223 E CA 1.231 57.642 56.400 0.018 0.000 0.803 223 E CB -0.135 29.580 29.700 0.024 0.000 0.750 223 E HN 0.175 nan 8.360 nan 0.000 0.448 224 K N 1.090 121.506 120.400 0.027 0.000 2.044 224 K HA -0.176 4.144 4.320 0.000 0.000 0.210 224 K C 1.863 178.487 176.600 0.040 0.000 1.049 224 K CA 1.186 57.493 56.287 0.033 0.000 0.927 224 K CB -0.386 32.134 32.500 0.034 0.000 0.713 224 K HN 0.042 nan 8.250 nan 0.000 0.443 225 I N 1.166 121.761 120.570 0.043 0.000 2.052 225 I HA -0.327 3.844 4.170 0.000 0.000 0.235 225 I C 2.182 178.333 176.117 0.057 0.000 1.046 225 I CA 2.167 63.503 61.300 0.060 0.000 1.308 225 I CB -1.736 36.291 38.000 0.046 0.000 1.031 225 I HN 0.371 nan 8.210 nan 0.000 0.395 226 S N 0.285 116.006 115.700 0.035 0.000 2.488 226 S HA -0.260 4.210 4.470 0.000 0.000 0.246 226 S C 1.776 176.400 174.600 0.040 0.000 0.992 226 S CA 1.438 59.658 58.200 0.034 0.000 0.963 226 S CB -0.399 62.811 63.200 0.016 0.000 0.754 226 S HN 0.455 nan 8.310 nan 0.000 0.519 227 Q N 0.962 120.786 119.800 0.040 0.000 2.204 227 Q HA 0.319 4.659 4.340 0.000 0.000 0.198 227 Q C 1.900 177.926 176.000 0.044 0.000 0.946 227 Q CA 1.080 56.906 55.803 0.038 0.000 0.859 227 Q CB -0.398 28.360 28.738 0.034 0.000 0.946 227 Q HN 0.652 nan 8.270 nan 0.000 0.474 228 L N -0.862 120.391 121.223 0.050 0.000 2.131 228 L HA -0.014 4.326 4.340 0.000 0.000 0.206 228 L C 1.765 178.675 176.870 0.067 0.000 1.087 228 L CA 0.437 55.308 54.840 0.053 0.000 0.767 228 L CB -0.224 41.866 42.059 0.052 0.000 0.917 228 L HN -0.024 nan 8.230 nan 0.000 0.441 229 V N 0.265 120.227 119.914 0.080 0.000 3.440 229 V HA -0.191 3.929 4.120 0.000 0.000 0.274 229 V C 1.837 177.981 176.094 0.082 0.000 1.207 229 V CA 1.327 63.685 62.300 0.097 0.000 1.183 229 V CB -1.010 30.882 31.823 0.115 0.000 0.837 229 V HN 0.400 nan 8.190 nan 0.000 0.532 230 K N -0.569 119.871 120.400 0.067 0.000 2.374 230 K HA 0.157 4.477 4.320 0.000 0.000 0.196 230 K C 0.697 177.333 176.600 0.060 0.000 1.023 230 K CA -0.032 56.288 56.287 0.056 0.000 1.103 230 K CB 0.324 32.850 32.500 0.043 0.000 0.848 230 K HN 0.555 nan 8.250 nan 0.000 0.528 231 Q N 0.756 120.602 119.800 0.076 0.000 2.260 231 Q HA 0.273 4.613 4.340 0.000 0.000 0.238 231 Q C -0.557 175.516 176.000 0.121 0.000 0.948 231 Q CA -0.122 55.732 55.803 0.086 0.000 0.895 231 Q CB 1.222 30.011 28.738 0.084 0.000 1.218 231 Q HN -0.013 nan 8.270 nan 0.000 0.470 232 R N 1.535 122.103 120.500 0.114 0.000 2.476 232 R HA 0.318 4.658 4.340 0.000 0.000 0.305 232 R C -1.497 174.896 176.300 0.155 0.000 0.965 232 R CA -0.631 55.531 56.100 0.104 0.000 0.867 232 R CB 1.144 31.464 30.300 0.032 0.000 1.176 232 R HN 0.584 nan 8.270 nan 0.000 0.447 233 Y N -0.421 119.892 120.300 0.022 0.000 2.350 233 Y HA 0.532 5.082 4.550 0.000 0.000 0.338 233 Y C -0.612 175.309 175.900 0.035 0.000 0.961 233 Y CA -1.661 56.452 58.100 0.021 0.000 1.100 233 Y CB 1.123 39.590 38.460 0.010 0.000 1.179 233 Y HN 0.393 nan 8.280 nan 0.000 0.454 234 R N 3.109 123.630 120.500 0.034 0.000 2.419 234 R HA 0.418 4.758 4.340 0.000 0.000 0.305 234 R C -1.211 175.115 176.300 0.043 0.000 1.242 234 R CA -0.571 55.528 56.100 -0.002 0.000 1.105 234 R CB 0.248 30.574 30.300 0.044 0.000 1.116 234 R HN 0.591 nan 8.270 nan 0.000 0.523 235 V N 3.733 123.635 119.914 -0.019 0.000 2.397 235 V HA 0.053 4.173 4.120 0.000 0.000 0.262 235 V C 0.173 176.246 176.094 -0.035 0.000 1.047 235 V CA 0.132 62.443 62.300 0.019 0.000 1.003 235 V CB 0.927 32.759 31.823 0.015 0.000 1.037 235 V HN 0.776 nan 8.190 nan 0.000 0.480 236 T N 5.678 120.223 114.554 -0.015 0.000 2.761 236 T HA 0.172 4.522 4.350 0.000 0.000 0.296 236 T C -0.013 174.606 174.700 -0.135 0.000 0.934 236 T CA -0.052 62.019 62.100 -0.049 0.000 1.091 236 T CB 0.567 69.442 68.868 0.011 0.000 0.896 236 T HN 0.715 nan 8.240 nan 0.000 0.515 237 D N 1.336 121.578 120.400 -0.263 0.000 2.494 237 D HA 0.494 5.134 4.640 0.000 0.000 0.259 237 D C 1.192 177.376 176.300 -0.193 0.000 1.109 237 D CA -0.741 53.108 54.000 -0.251 0.000 1.040 237 D CB 1.639 42.209 40.800 -0.384 0.000 1.175 237 D HN 0.425 nan 8.370 nan 0.000 0.584 238 A N 0.408 123.137 122.820 -0.152 0.000 2.070 238 A HA -0.110 4.210 4.320 0.000 0.000 0.220 238 A C 0.974 178.480 177.584 -0.130 0.000 1.159 238 A CA 1.155 53.123 52.037 -0.116 0.000 0.656 238 A CB -0.162 18.786 19.000 -0.086 0.000 0.800 238 A HN 0.514 nan 8.150 nan 0.000 0.453 239 Q N -0.779 118.920 119.800 -0.168 0.000 2.241 239 Q HA 0.460 4.800 4.340 0.000 0.000 0.254 239 Q C 0.849 176.769 176.000 -0.133 0.000 0.917 239 Q CA 0.018 55.741 55.803 -0.134 0.000 0.919 239 Q CB 1.328 29.989 28.738 -0.128 0.000 1.237 239 Q HN 0.613 nan 8.270 nan 0.000 0.434 240 G N 1.618 110.427 108.800 0.015 0.000 2.625 240 G HA2 -0.304 3.656 3.960 0.000 0.000 0.311 240 G HA3 -0.304 3.656 3.960 0.000 0.000 0.311 240 G C -0.355 174.536 174.900 -0.015 0.000 1.324 240 G CA 0.544 45.750 45.100 0.177 0.000 0.918 240 G HN 0.831 nan 8.290 nan 0.000 0.556 241 H N -0.914 118.323 119.070 0.278 0.000 5.067 241 H HA 0.503 5.059 4.556 0.000 0.000 0.118 241 H C 1.184 176.671 175.328 0.265 0.000 1.355 241 H CA 0.382 56.533 56.048 0.173 0.000 0.741 241 H CB -0.974 28.846 29.762 0.096 0.000 1.615 241 H HN 0.964 nan 8.280 nan 0.000 0.266 242 V N 0.350 120.472 119.914 0.347 0.000 2.485 242 V HA 0.052 4.172 4.120 0.000 0.000 0.287 242 V C -0.917 175.331 176.094 0.257 0.000 1.022 242 V CA 0.015 62.453 62.300 0.230 0.000 1.067 242 V CB -0.676 31.208 31.823 0.102 0.000 0.967 242 V HN 0.438 nan 8.190 nan 0.000 0.479 243 Y N 2.664 122.954 120.300 -0.017 0.000 2.602 243 Y HA 0.401 4.951 4.550 0.000 0.000 0.373 243 Y C 1.304 177.144 175.900 -0.099 0.000 0.960 243 Y CA -0.833 57.236 58.100 -0.051 0.000 1.281 243 Y CB 0.301 38.723 38.460 -0.063 0.000 1.308 243 Y HN 0.824 nan 8.280 nan 0.000 0.595 244 S N 1.069 116.764 115.700 -0.008 0.000 3.452 244 S HA 0.022 4.492 4.470 0.000 0.000 0.410 244 S C 0.358 174.901 174.600 -0.095 0.000 1.076 244 S CA 0.352 58.522 58.200 -0.051 0.000 1.538 244 S CB -0.367 62.807 63.200 -0.043 0.000 1.006 244 S HN 0.381 nan 8.310 nan 0.000 0.576 245 V N 2.561 122.355 119.914 -0.201 0.000 3.182 245 V HA 0.924 5.044 4.120 0.000 0.000 0.311 245 V C -0.147 175.766 176.094 -0.301 0.000 1.221 245 V CA -0.465 61.683 62.300 -0.252 0.000 1.060 245 V CB 2.587 34.225 31.823 -0.308 0.000 1.164 245 V HN 0.664 nan 8.190 nan 0.000 0.466 246 S N 1.259 116.856 115.700 -0.172 0.000 2.570 246 S HA 0.512 4.982 4.470 0.000 0.000 0.270 246 S C -0.919 173.767 174.600 0.144 0.000 1.149 246 S CA -0.664 57.559 58.200 0.038 0.000 0.837 246 S CB 1.571 64.807 63.200 0.060 0.000 1.124 246 S HN 0.745 nan 8.310 nan 0.000 0.465 247 M N 3.001 122.760 119.600 0.265 0.000 2.249 247 M HA 0.299 4.779 4.480 0.000 0.000 0.340 247 M C -2.251 174.129 176.300 0.134 0.000 1.166 247 M CA -1.409 54.004 55.300 0.189 0.000 1.115 247 M CB -0.040 32.641 32.600 0.135 0.000 1.606 247 M HN 0.427 nan 8.290 nan 0.000 0.448 248 P HA 0.047 nan 4.420 nan 0.000 0.268 248 P C -0.992 176.447 177.300 0.233 0.000 1.208 248 P CA 0.056 63.243 63.100 0.145 0.000 0.777 248 P CB 0.424 32.203 31.700 0.131 0.000 0.875 249 Q N 0.759 120.663 119.800 0.174 0.000 2.259 249 Q HA 0.241 4.581 4.340 0.000 0.000 0.249 249 Q C -0.070 175.989 176.000 0.099 0.000 0.914 249 Q CA -0.799 55.081 55.803 0.128 0.000 0.904 249 Q CB 0.553 29.328 28.738 0.062 0.000 1.213 249 Q HN 0.295 nan 8.270 nan 0.000 0.428 250 L N 3.648 124.804 121.223 -0.110 0.000 2.544 250 L HA -0.013 4.327 4.340 0.000 0.000 0.240 250 L C 0.990 177.752 176.870 -0.181 0.000 1.421 250 L CA 0.780 55.361 54.840 -0.432 0.000 1.206 250 L CB -1.213 40.429 42.059 -0.695 0.000 1.463 250 L HN 0.826 nan 8.230 nan 0.000 0.437 251 T N -1.756 112.766 114.554 -0.053 0.000 2.623 251 T HA -0.067 4.283 4.350 0.000 0.000 0.254 251 T C 1.041 175.728 174.700 -0.021 0.000 1.075 251 T CA 1.010 63.096 62.100 -0.023 0.000 1.177 251 T CB -0.186 68.690 68.868 0.013 0.000 0.869 251 T HN 0.571 nan 8.240 nan 0.000 0.403 252 D N 0.069 120.473 120.400 0.007 0.000 2.527 252 D HA 0.156 4.796 4.640 0.000 0.000 0.224 252 D C 0.127 176.446 176.300 0.031 0.000 1.217 252 D CA -0.363 53.644 54.000 0.011 0.000 0.819 252 D CB -0.225 40.584 40.800 0.016 0.000 1.061 252 D HN 0.364 nan 8.370 nan 0.000 0.515 253 Q N 1.151 120.985 119.800 0.057 0.000 2.535 253 Q HA 0.512 4.852 4.340 0.000 0.000 0.228 253 Q C 0.030 176.077 176.000 0.079 0.000 1.062 253 Q CA -0.018 55.846 55.803 0.102 0.000 0.967 253 Q CB 0.577 29.450 28.738 0.226 0.000 1.273 253 Q HN 0.295 nan 8.270 nan 0.000 0.554 254 A N 1.040 123.919 122.820 0.099 0.000 2.310 254 A HA 0.310 4.630 4.320 0.000 0.000 0.299 254 A C 0.584 178.248 177.584 0.133 0.000 1.147 254 A CA -0.545 51.544 52.037 0.087 0.000 0.818 254 A CB 0.218 19.265 19.000 0.078 0.000 1.096 254 A HN 0.870 nan 8.150 nan 0.000 0.495 255 L N 1.825 123.116 121.223 0.113 0.000 2.021 255 L HA -0.174 4.166 4.340 0.000 0.000 0.215 255 L C -0.550 176.471 176.870 0.252 0.000 1.074 255 L CA 2.028 56.966 54.840 0.162 0.000 0.760 255 L CB -1.315 40.808 42.059 0.107 0.000 0.889 255 L HN 0.539 nan 8.230 nan 0.000 0.433 256 P HA -0.167 nan 4.420 nan 0.000 0.214 256 P C 0.996 178.431 177.300 0.225 0.000 1.163 256 P CA 1.497 64.763 63.100 0.277 0.000 0.889 256 P CB -0.037 31.777 31.700 0.190 0.000 0.790 257 D N -1.715 118.787 120.400 0.169 0.000 2.104 257 D HA -0.208 4.432 4.640 0.000 0.000 0.194 257 D C 1.957 178.330 176.300 0.122 0.000 0.994 257 D CA 1.256 55.328 54.000 0.121 0.000 0.830 257 D CB -1.050 39.813 40.800 0.104 0.000 0.959 257 D HN 0.183 nan 8.370 nan 0.000 0.452 258 Y N 0.472 120.813 120.300 0.070 0.000 2.193 258 Y HA -0.339 4.211 4.550 0.000 0.000 0.285 258 Y C 2.306 178.233 175.900 0.045 0.000 1.166 258 Y CA 1.435 59.568 58.100 0.055 0.000 1.181 258 Y CB -0.489 38.013 38.460 0.071 0.000 0.976 258 Y HN -0.005 nan 8.280 nan 0.000 0.520 259 Y N 1.071 121.368 120.300 -0.006 0.000 2.114 259 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 259 Y C 2.298 178.049 175.900 -0.249 0.000 1.143 259 Y CA 2.107 60.104 58.100 -0.171 0.000 1.135 259 Y CB -0.705 37.516 38.460 -0.399 0.000 0.980 259 Y HN 0.161 nan 8.280 nan 0.000 0.499 260 D N -0.148 120.152 120.400 -0.166 0.000 2.108 260 D HA -0.198 4.442 4.640 0.000 0.000 0.190 260 D C 1.971 178.115 176.300 -0.259 0.000 0.995 260 D CA 2.190 56.068 54.000 -0.204 0.000 0.834 260 D CB -0.938 39.823 40.800 -0.065 0.000 0.967 260 D HN 0.441 nan 8.370 nan 0.000 0.446 261 S N 0.415 115.989 115.700 -0.209 0.000 2.951 261 S HA -0.065 4.405 4.470 0.000 0.000 0.246 261 S C 0.856 175.275 174.600 -0.301 0.000 0.999 261 S CA 0.104 58.175 58.200 -0.216 0.000 1.051 261 S CB -1.169 61.929 63.200 -0.171 0.000 0.815 261 S HN 0.199 nan 8.310 nan 0.000 0.540 262 I N 3.442 123.797 120.570 -0.358 0.000 2.307 262 I HA 0.267 4.437 4.170 0.000 0.000 0.289 262 I C -2.164 173.797 176.117 -0.259 0.000 1.021 262 I CA -2.551 58.539 61.300 -0.350 0.000 1.224 262 I CB 1.156 38.902 38.000 -0.424 0.000 1.376 262 I HN 0.000 nan 8.210 nan 0.000 0.470 263 P HA -0.042 nan 4.420 nan 0.000 0.264 263 P C 0.408 177.590 177.300 -0.196 0.000 1.229 263 P CA 0.094 63.102 63.100 -0.153 0.000 0.780 263 P CB 0.848 32.501 31.700 -0.079 0.000 0.808 264 D N 3.049 123.350 120.400 -0.166 0.000 2.244 264 D HA -0.161 4.479 4.640 0.000 0.000 0.197 264 D C 1.366 177.563 176.300 -0.172 0.000 1.006 264 D CA 1.258 55.166 54.000 -0.153 0.000 0.888 264 D CB 0.288 41.020 40.800 -0.113 0.000 0.912 264 D HN 0.088 nan 8.370 nan 0.000 0.452 265 V N 1.339 121.135 119.914 -0.197 0.000 2.453 265 V HA -0.049 4.071 4.120 0.000 0.000 0.247 265 V C 1.544 177.351 176.094 -0.477 0.000 1.048 265 V CA 0.820 62.971 62.300 -0.249 0.000 1.049 265 V CB -1.017 30.707 31.823 -0.165 0.000 0.672 265 V HN 0.324 nan 8.190 nan 0.000 0.457 266 A N 1.591 124.003 122.820 -0.681 0.000 2.603 266 A HA 0.105 4.425 4.320 0.000 0.000 0.235 266 A C -2.098 175.226 177.584 -0.433 0.000 1.035 266 A CA -0.374 51.154 52.037 -0.849 0.000 0.755 266 A CB -0.781 17.936 19.000 -0.473 0.000 0.954 266 A HN 0.317 nan 8.150 nan 0.000 0.511 267 P HA 0.059 nan 4.420 nan 0.000 0.267 267 P C -0.156 177.092 177.300 -0.088 0.000 1.205 267 P CA 0.248 63.269 63.100 -0.131 0.000 0.765 267 P CB 0.242 31.920 31.700 -0.036 0.000 0.828 268 N N 0.542 119.204 118.700 -0.064 0.000 2.725 268 N HA -0.187 4.553 4.740 0.000 0.000 0.251 268 N C 0.917 176.396 175.510 -0.051 0.000 1.031 268 N CA 0.992 54.019 53.050 -0.038 0.000 0.720 268 N CB -1.507 36.973 38.487 -0.010 0.000 0.930 268 N HN 0.404 nan 8.380 nan 0.000 0.543 269 S N -0.122 115.524 115.700 -0.090 0.000 2.423 269 S HA -0.093 4.377 4.470 0.000 0.000 0.231 269 S C 1.317 175.869 174.600 -0.079 0.000 1.014 269 S CA 1.178 59.310 58.200 -0.113 0.000 0.965 269 S CB 0.281 63.385 63.200 -0.160 0.000 0.785 269 S HN 0.353 nan 8.310 nan 0.000 0.495 270 D N 0.918 121.288 120.400 -0.049 0.000 2.078 270 D HA -0.121 4.519 4.640 0.000 0.000 0.193 270 D C 2.076 178.389 176.300 0.021 0.000 0.990 270 D CA 1.233 55.224 54.000 -0.015 0.000 0.827 270 D CB -0.528 40.266 40.800 -0.009 0.000 0.975 270 D HN 0.378 nan 8.370 nan 0.000 0.451 271 Q N 1.047 120.860 119.800 0.020 0.000 2.096 271 Q HA -0.121 4.219 4.340 0.000 0.000 0.208 271 Q C 2.537 178.579 176.000 0.070 0.000 0.993 271 Q CA 0.793 56.621 55.803 0.043 0.000 0.862 271 Q CB -0.785 27.973 28.738 0.033 0.000 0.915 271 Q HN 0.352 nan 8.270 nan 0.000 0.416 272 L N -0.030 121.227 121.223 0.056 0.000 2.081 272 L HA -0.260 4.080 4.340 0.000 0.000 0.212 272 L C 2.397 179.354 176.870 0.146 0.000 1.080 272 L CA 1.498 56.395 54.840 0.095 0.000 0.754 272 L CB -0.383 41.703 42.059 0.045 0.000 0.893 272 L HN 0.248 nan 8.230 nan 0.000 0.433 273 R N -0.638 119.932 120.500 0.116 0.000 2.062 273 R HA -0.103 4.237 4.340 0.000 0.000 0.231 273 R C 2.227 178.762 176.300 0.392 0.000 1.136 273 R CA 1.364 57.644 56.100 0.299 0.000 0.948 273 R CB -0.684 29.725 30.300 0.182 0.000 0.845 273 R HN 0.149 nan 8.270 nan 0.000 0.430 274 V N 2.029 122.074 119.914 0.218 0.000 2.219 274 V HA -0.283 3.837 4.120 0.000 0.000 0.248 274 V C 2.455 178.634 176.094 0.143 0.000 1.053 274 V CA 1.958 64.350 62.300 0.153 0.000 1.009 274 V CB -0.795 31.087 31.823 0.098 0.000 0.636 274 V HN 0.253 nan 8.190 nan 0.000 0.445 275 L N -0.002 121.298 121.223 0.129 0.000 2.021 275 L HA -0.262 4.078 4.340 0.000 0.000 0.215 275 L C 2.693 179.644 176.870 0.134 0.000 1.074 275 L CA 2.326 57.233 54.840 0.110 0.000 0.760 275 L CB -1.212 40.906 42.059 0.098 0.000 0.889 275 L HN 0.412 nan 8.230 nan 0.000 0.433 276 T N -0.354 114.329 114.554 0.214 0.000 2.788 276 T HA -0.182 4.168 4.350 0.000 0.000 0.268 276 T C 1.994 176.813 174.700 0.197 0.000 1.044 276 T CA 1.265 63.520 62.100 0.258 0.000 1.139 276 T CB -0.282 68.863 68.868 0.461 0.000 0.867 276 T HN 0.483 nan 8.240 nan 0.000 0.454 277 A N 1.584 124.510 122.820 0.176 0.000 1.877 277 A HA 0.127 4.447 4.320 0.000 0.000 0.216 277 A C 2.689 180.288 177.584 0.025 0.000 1.186 277 A CA 1.879 53.948 52.037 0.055 0.000 0.620 277 A CB -1.209 17.795 19.000 0.007 0.000 0.822 277 A HN 0.508 nan 8.150 nan 0.000 0.443 278 A N -0.162 122.688 122.820 0.051 0.000 1.908 278 A HA -0.115 4.205 4.320 0.000 0.000 0.218 278 A C 2.087 179.679 177.584 0.012 0.000 1.181 278 A CA 1.592 53.648 52.037 0.032 0.000 0.627 278 A CB -0.730 18.290 19.000 0.033 0.000 0.818 278 A HN 0.496 nan 8.150 nan 0.000 0.445 279 L N -0.936 120.303 121.223 0.026 0.000 2.349 279 L HA -0.256 4.084 4.340 0.000 0.000 0.220 279 L C 2.703 179.579 176.870 0.010 0.000 1.130 279 L CA 1.294 56.142 54.840 0.014 0.000 0.791 279 L CB -0.381 41.690 42.059 0.021 0.000 0.918 279 L HN 0.561 nan 8.230 nan 0.000 0.444 280 Q N -0.457 119.347 119.800 0.007 0.000 2.274 280 Q HA 0.069 4.409 4.340 0.000 0.000 0.198 280 Q C 1.042 177.029 176.000 -0.021 0.000 0.955 280 Q CA -0.109 55.686 55.803 -0.014 0.000 0.859 280 Q CB 0.028 28.737 28.738 -0.048 0.000 0.956 280 Q HN 0.451 nan 8.270 nan 0.000 0.516 281 M N 1.721 121.307 119.600 -0.023 0.000 2.199 281 M HA -0.023 4.457 4.480 0.000 0.000 0.346 281 M C 0.016 176.328 176.300 0.021 0.000 1.120 281 M CA 0.288 55.587 55.300 -0.001 0.000 0.932 281 M CB 0.236 32.859 32.600 0.038 0.000 1.724 281 M HN 0.002 nan 8.290 nan 0.000 0.465 282 S N 3.578 119.299 115.700 0.035 0.000 2.730 282 S HA 0.387 4.857 4.470 0.000 0.000 0.284 282 S C 0.614 175.266 174.600 0.087 0.000 1.153 282 S CA -0.780 57.454 58.200 0.056 0.000 0.995 282 S CB 1.446 64.675 63.200 0.049 0.000 1.058 282 S HN 0.905 nan 8.310 nan 0.000 0.552 283 L N 1.534 122.812 121.223 0.092 0.000 2.012 283 L HA 0.033 4.373 4.340 0.000 0.000 0.210 283 L C 2.595 179.533 176.870 0.113 0.000 1.073 283 L CA 2.538 57.424 54.840 0.077 0.000 0.748 283 L CB -1.800 40.221 42.059 -0.063 0.000 0.891 283 L HN 0.940 nan 8.230 nan 0.000 0.431 284 A N -0.651 122.215 122.820 0.076 0.000 1.859 284 A HA -0.357 3.963 4.320 0.000 0.000 0.218 284 A C 2.165 179.781 177.584 0.054 0.000 1.209 284 A CA 2.416 54.489 52.037 0.059 0.000 0.639 284 A CB -0.942 18.084 19.000 0.043 0.000 0.835 284 A HN 0.695 nan 8.150 nan 0.000 0.450 285 Q N -2.043 117.788 119.800 0.052 0.000 2.181 285 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 285 Q C 1.882 177.905 176.000 0.038 0.000 0.980 285 Q CA 1.565 57.385 55.803 0.028 0.000 0.862 285 Q CB -0.352 28.397 28.738 0.019 0.000 0.905 285 Q HN 0.719 nan 8.270 nan 0.000 0.429 286 F N 1.555 121.476 119.950 -0.049 0.000 2.171 286 F HA -0.165 4.362 4.527 0.000 0.000 0.300 286 F C 2.031 177.764 175.800 -0.111 0.000 1.090 286 F CA 1.372 59.328 58.000 -0.073 0.000 1.293 286 F CB 0.030 39.011 39.000 -0.032 0.000 1.013 286 F HN -0.100 nan 8.300 nan 0.000 0.486 287 R N 0.195 120.628 120.500 -0.111 0.000 2.070 287 R HA -0.132 4.208 4.340 0.000 0.000 0.232 287 R C 1.443 177.606 176.300 -0.228 0.000 1.138 287 R CA 1.555 57.560 56.100 -0.158 0.000 0.936 287 R CB -0.807 29.500 30.300 0.013 0.000 0.839 287 R HN 0.354 nan 8.270 nan 0.000 0.429 288 N N 1.621 120.239 118.700 -0.136 0.000 2.501 288 N HA -0.084 4.656 4.740 0.000 0.000 0.195 288 N C -0.400 175.020 175.510 -0.149 0.000 1.213 288 N CA 0.487 53.466 53.050 -0.118 0.000 0.864 288 N CB -0.124 38.326 38.487 -0.061 0.000 0.999 288 N HN 0.201 nan 8.380 nan 0.000 0.454 289 D N 1.439 121.700 120.400 -0.232 0.000 2.686 289 D HA -0.187 4.453 4.640 0.000 0.000 0.235 289 D C -0.957 175.273 176.300 -0.118 0.000 1.160 289 D CA 0.760 54.635 54.000 -0.208 0.000 0.645 289 D CB -1.120 39.558 40.800 -0.203 0.000 1.039 289 D HN 0.450 nan 8.370 nan 0.000 0.423 290 E N 0.595 120.741 120.200 -0.090 0.000 3.588 290 E HA 0.192 4.542 4.350 0.000 0.000 0.213 290 E C -0.044 176.520 176.600 -0.058 0.000 1.168 290 E CA -0.559 55.802 56.400 -0.064 0.000 1.254 290 E CB 0.495 30.163 29.700 -0.053 0.000 1.302 290 E HN 0.403 nan 8.360 nan 0.000 0.429 291 L N 2.140 123.329 121.223 -0.056 0.000 2.456 291 L HA 0.084 4.424 4.340 0.000 0.000 0.277 291 L C -1.564 175.236 176.870 -0.115 0.000 1.124 291 L CA -1.293 53.515 54.840 -0.054 0.000 0.880 291 L CB -0.226 41.821 42.059 -0.022 0.000 1.192 291 L HN 0.025 nan 8.230 nan 0.000 0.463 292 P HA -0.307 nan 4.420 nan 0.000 0.245 292 P C 0.322 177.382 177.300 -0.399 0.000 0.756 292 P CA 1.645 64.538 63.100 -0.345 0.000 1.075 292 P CB -0.156 31.252 31.700 -0.487 0.000 0.774 293 H N -0.457 118.442 119.070 -0.285 0.000 3.563 293 H HA 0.052 4.608 4.556 0.000 0.000 0.219 293 H C 0.071 175.313 175.328 -0.144 0.000 1.771 293 H CA 0.177 56.031 56.048 -0.324 0.000 1.458 293 H CB -1.827 27.366 29.762 -0.948 0.000 1.796 293 H HN 0.278 nan 8.280 nan 0.000 0.652 294 D N 1.282 121.665 120.400 -0.027 0.000 2.745 294 D HA -0.227 4.413 4.640 0.000 0.000 0.225 294 D C 0.016 176.327 176.300 0.018 0.000 1.212 294 D CA 0.799 54.799 54.000 -0.001 0.000 0.632 294 D CB -0.409 40.407 40.800 0.026 0.000 0.994 294 D HN 0.550 nan 8.370 nan 0.000 0.407 295 E N 0.295 120.496 120.200 0.002 0.000 2.222 295 E HA 0.365 4.715 4.350 0.000 0.000 0.272 295 E C -0.749 175.850 176.600 -0.002 0.000 0.982 295 E CA -0.799 55.615 56.400 0.024 0.000 0.842 295 E CB 0.853 30.578 29.700 0.042 0.000 1.144 295 E HN 0.067 nan 8.360 nan 0.000 0.397 296 D N 2.037 122.439 120.400 0.002 0.000 2.225 296 D HA 0.104 4.744 4.640 0.000 0.000 0.248 296 D C 0.742 177.025 176.300 -0.029 0.000 1.096 296 D CA -0.147 53.839 54.000 -0.024 0.000 0.863 296 D CB 1.268 42.055 40.800 -0.022 0.000 1.156 296 D HN 0.407 nan 8.370 nan 0.000 0.450 297 R N 1.724 122.179 120.500 -0.075 0.000 2.120 297 R HA -0.139 4.201 4.340 0.000 0.000 0.234 297 R C 1.569 177.831 176.300 -0.064 0.000 1.123 297 R CA 1.300 57.347 56.100 -0.088 0.000 0.975 297 R CB 0.035 30.174 30.300 -0.268 0.000 0.866 297 R HN 0.462 nan 8.270 nan 0.000 0.446 298 S N 0.140 115.797 115.700 -0.072 0.000 2.442 298 S HA -0.121 4.349 4.470 0.000 0.000 0.236 298 S C 1.220 175.811 174.600 -0.016 0.000 1.007 298 S CA 1.329 59.501 58.200 -0.047 0.000 0.965 298 S CB -0.053 63.119 63.200 -0.046 0.000 0.773 298 S HN 0.346 nan 8.310 nan 0.000 0.504 299 D N 1.215 121.613 120.400 -0.004 0.000 2.197 299 D HA 0.074 4.714 4.640 0.000 0.000 0.212 299 D C 1.963 178.280 176.300 0.028 0.000 0.963 299 D CA 0.676 54.683 54.000 0.013 0.000 0.864 299 D CB -0.459 40.353 40.800 0.021 0.000 1.009 299 D HN 0.348 nan 8.370 nan 0.000 0.479 300 L N 1.498 122.746 121.223 0.041 0.000 2.013 300 L HA -0.175 4.165 4.340 0.000 0.000 0.212 300 L C 2.161 179.068 176.870 0.061 0.000 1.073 300 L CA 1.594 56.472 54.840 0.063 0.000 0.753 300 L CB -0.761 41.357 42.059 0.098 0.000 0.890 300 L HN -0.006 nan 8.230 nan 0.000 0.432 301 L N -1.630 119.630 121.223 0.061 0.000 2.072 301 L HA -0.152 4.188 4.340 0.000 0.000 0.205 301 L C 2.495 179.380 176.870 0.024 0.000 1.079 301 L CA 1.662 56.536 54.840 0.056 0.000 0.752 301 L CB -1.084 41.009 42.059 0.057 0.000 0.906 301 L HN 0.315 nan 8.230 nan 0.000 0.436 302 T N -1.173 113.389 114.554 0.013 0.000 3.007 302 T HA -0.124 4.226 4.350 0.000 0.000 0.270 302 T C 1.739 176.443 174.700 0.008 0.000 1.107 302 T CA 1.672 63.775 62.100 0.003 0.000 1.118 302 T CB -0.090 68.777 68.868 -0.002 0.000 0.889 302 T HN 0.325 nan 8.240 nan 0.000 0.506 303 T N 1.670 116.235 114.554 0.018 0.000 2.735 303 T HA 0.183 4.534 4.350 0.000 0.000 0.256 303 T C 1.613 176.324 174.700 0.019 0.000 1.042 303 T CA 0.734 62.846 62.100 0.021 0.000 1.147 303 T CB -0.201 68.685 68.868 0.031 0.000 0.865 303 T HN 0.297 nan 8.240 nan 0.000 0.421 304 L N 1.330 122.566 121.223 0.022 0.000 2.650 304 L HA 0.136 4.476 4.340 0.000 0.000 0.235 304 L C 0.510 177.383 176.870 0.006 0.000 1.149 304 L CA 0.116 54.966 54.840 0.017 0.000 0.887 304 L CB -0.623 41.448 42.059 0.021 0.000 1.021 304 L HN 0.295 nan 8.230 nan 0.000 0.441 305 D N 0.918 121.319 120.400 0.001 0.000 2.697 305 D HA -0.193 4.447 4.640 0.000 0.000 0.238 305 D C -0.605 175.678 176.300 -0.028 0.000 1.152 305 D CA 0.707 54.698 54.000 -0.014 0.000 0.666 305 D CB -0.872 39.919 40.800 -0.016 0.000 1.037 305 D HN 0.209 nan 8.370 nan 0.000 0.423 306 L N -0.572 120.639 121.223 -0.019 0.000 2.279 306 L HA 0.697 5.037 4.340 0.000 0.000 0.262 306 L C 0.332 177.179 176.870 -0.039 0.000 1.019 306 L CA -1.282 53.538 54.840 -0.033 0.000 0.823 306 L CB 1.570 43.632 42.059 0.005 0.000 1.358 306 L HN -0.051 nan 8.230 nan 0.000 0.432 307 L N 0.375 121.550 121.223 -0.082 0.000 2.354 307 L HA 0.406 4.746 4.340 0.000 0.000 0.269 307 L C -1.277 175.549 176.870 -0.072 0.000 1.005 307 L CA -0.785 53.999 54.840 -0.093 0.000 0.819 307 L CB 2.147 44.095 42.059 -0.184 0.000 1.311 307 L HN 0.409 nan 8.230 nan 0.000 0.423 308 Y N 2.374 122.572 120.300 -0.171 0.000 2.504 308 Y HA 0.420 4.970 4.550 0.000 0.000 0.351 308 Y C 0.434 176.169 175.900 -0.275 0.000 0.988 308 Y CA -1.112 56.876 58.100 -0.187 0.000 1.239 308 Y CB 0.863 39.228 38.460 -0.159 0.000 1.128 308 Y HN 0.598 nan 8.280 nan 0.000 0.525 309 A N 7.018 129.336 122.820 -0.837 0.000 2.489 309 A HA 0.328 4.648 4.320 0.000 0.000 0.289 309 A C -0.248 176.846 177.584 -0.818 0.000 1.216 309 A CA 0.456 51.943 52.037 -0.918 0.000 0.883 309 A CB -0.664 17.255 19.000 -1.800 0.000 1.110 309 A HN 0.785 nan 8.150 nan 0.000 0.523 310 D N 1.203 121.355 120.400 -0.413 0.000 2.615 310 D HA 0.546 5.186 4.640 0.000 0.000 0.267 310 D C 0.562 176.834 176.300 -0.047 0.000 1.236 310 D CA 0.338 54.192 54.000 -0.243 0.000 0.839 310 D CB 0.712 41.369 40.800 -0.239 0.000 1.380 310 D HN 1.413 nan 8.370 nan 0.000 0.433 311 G N 0.628 109.420 108.800 -0.012 0.000 2.601 311 G HA2 -0.306 3.654 3.960 0.000 0.000 0.306 311 G HA3 -0.306 3.654 3.960 0.000 0.000 0.306 311 G C 1.230 176.111 174.900 -0.032 0.000 1.172 311 G CA 2.125 47.214 45.100 -0.019 0.000 0.966 311 G HN 1.436 nan 8.290 nan 0.000 0.542 312 A N -0.995 121.743 122.820 -0.136 0.000 1.858 312 A HA 0.183 4.503 4.320 0.000 0.000 0.216 312 A C 2.010 179.562 177.584 -0.052 0.000 1.190 312 A CA 2.311 54.092 52.037 -0.426 0.000 0.617 312 A CB -0.522 17.935 19.000 -0.904 0.000 0.827 312 A HN 0.991 nan 8.150 nan 0.000 0.443 313 Y N 0.820 121.195 120.300 0.125 0.000 2.550 313 Y HA 0.178 4.728 4.550 0.000 0.000 0.351 313 Y C 0.714 176.820 175.900 0.343 0.000 1.160 313 Y CA 0.135 58.435 58.100 0.334 0.000 1.337 313 Y CB -0.280 38.276 38.460 0.160 0.000 1.196 313 Y HN 0.384 nan 8.280 nan 0.000 0.498 314 E N 1.127 121.542 120.200 0.359 0.000 2.167 314 E HA 0.083 4.433 4.350 0.000 0.000 0.284 314 E C 0.868 177.645 176.600 0.294 0.000 1.016 314 E CA -0.314 56.283 56.400 0.328 0.000 0.817 314 E CB 0.554 30.355 29.700 0.169 0.000 1.080 314 E HN 0.152 nan 8.360 nan 0.000 0.397 315 I N 3.345 124.081 120.570 0.278 0.000 3.256 315 I HA -0.533 3.637 4.170 0.000 0.000 0.193 315 I C 2.319 178.479 176.117 0.070 0.000 0.822 315 I CA 2.526 63.876 61.300 0.083 0.000 1.104 315 I CB -2.275 35.723 38.000 -0.004 0.000 0.853 315 I HN 0.679 nan 8.210 nan 0.000 0.331 316 S N 1.204 116.949 115.700 0.076 0.000 2.402 316 S HA -0.143 4.327 4.470 0.000 0.000 0.233 316 S C 2.114 176.768 174.600 0.090 0.000 1.030 316 S CA 1.527 59.765 58.200 0.065 0.000 1.003 316 S CB -0.812 62.425 63.200 0.062 0.000 0.813 316 S HN 0.590 nan 8.310 nan 0.000 0.477 317 A N 1.897 124.803 122.820 0.143 0.000 1.898 317 A HA 0.186 4.506 4.320 0.000 0.000 0.216 317 A C 2.308 180.012 177.584 0.200 0.000 1.181 317 A CA 1.277 53.444 52.037 0.218 0.000 0.620 317 A CB -0.834 18.345 19.000 0.297 0.000 0.819 317 A HN 0.510 nan 8.150 nan 0.000 0.442 318 L N -0.807 120.499 121.223 0.139 0.000 2.046 318 L HA -0.206 4.134 4.340 0.000 0.000 0.208 318 L C 2.771 179.606 176.870 -0.059 0.000 1.077 318 L CA 1.766 56.587 54.840 -0.032 0.000 0.747 318 L CB -0.421 41.646 42.059 0.012 0.000 0.896 318 L HN 0.482 nan 8.230 nan 0.000 0.432 319 R N 0.287 120.777 120.500 -0.016 0.000 2.088 319 R HA -0.211 4.129 4.340 0.000 0.000 0.232 319 R C 1.928 178.249 176.300 0.035 0.000 1.136 319 R CA 2.320 58.418 56.100 -0.003 0.000 0.926 319 R CB -0.385 29.918 30.300 0.005 0.000 0.837 319 R HN 0.330 nan 8.270 nan 0.000 0.429 320 D N 0.223 120.642 120.400 0.031 0.000 2.116 320 D HA -0.215 4.426 4.640 0.000 0.000 0.193 320 D C 1.961 178.250 176.300 -0.018 0.000 0.998 320 D CA 1.285 55.298 54.000 0.023 0.000 0.836 320 D CB -0.466 40.365 40.800 0.052 0.000 0.951 320 D HN 0.240 nan 8.370 nan 0.000 0.449 321 Q N -0.142 119.627 119.800 -0.052 0.000 2.096 321 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 321 Q C 1.943 177.821 176.000 -0.203 0.000 0.982 321 Q CA 1.042 56.733 55.803 -0.186 0.000 0.850 321 Q CB -0.675 27.723 28.738 -0.568 0.000 0.901 321 Q HN 0.356 nan 8.270 nan 0.000 0.422 322 F N 0.902 120.658 119.950 -0.323 0.000 2.075 322 F HA -0.138 4.389 4.527 0.000 0.000 0.297 322 F C 1.884 177.471 175.800 -0.356 0.000 1.113 322 F CA 1.724 59.474 58.000 -0.417 0.000 1.218 322 F CB -0.230 38.482 39.000 -0.479 0.000 0.984 322 F HN 0.081 nan 8.300 nan 0.000 0.472 323 E N 0.778 120.822 120.200 -0.260 0.000 2.130 323 E HA -0.225 4.125 4.350 0.000 0.000 0.196 323 E C 2.379 178.792 176.600 -0.312 0.000 0.998 323 E CA 1.664 57.879 56.400 -0.308 0.000 0.806 323 E CB -0.606 29.042 29.700 -0.087 0.000 0.738 323 E HN 0.494 nan 8.360 nan 0.000 0.459 324 L N 0.110 121.197 121.223 -0.226 0.000 2.007 324 L HA -0.150 4.190 4.340 0.000 0.000 0.205 324 L C 2.663 179.414 176.870 -0.197 0.000 1.073 324 L CA 0.765 55.509 54.840 -0.160 0.000 0.744 324 L CB -0.540 41.469 42.059 -0.083 0.000 0.898 324 L HN 0.086 nan 8.230 nan 0.000 0.435 325 L N -1.042 120.022 121.223 -0.266 0.000 2.081 325 L HA -0.263 4.077 4.340 0.000 0.000 0.212 325 L C 2.762 179.389 176.870 -0.404 0.000 1.080 325 L CA 1.025 55.684 54.840 -0.301 0.000 0.754 325 L CB -0.453 41.348 42.059 -0.429 0.000 0.893 325 L HN 0.347 nan 8.230 nan 0.000 0.433 326 M N -0.623 118.632 119.600 -0.575 0.000 2.099 326 M HA -0.143 4.337 4.480 0.000 0.000 0.262 326 M C 2.619 178.811 176.300 -0.179 0.000 1.067 326 M CA 2.012 57.016 55.300 -0.493 0.000 1.124 326 M CB -1.229 30.884 32.600 -0.812 0.000 1.353 326 M HN 0.309 nan 8.290 nan 0.000 0.410 327 A N 0.278 122.984 122.820 -0.189 0.000 1.883 327 A HA -0.228 4.093 4.320 0.000 0.000 0.217 327 A C 2.342 179.900 177.584 -0.045 0.000 1.186 327 A CA 2.154 54.132 52.037 -0.098 0.000 0.624 327 A CB -0.830 18.110 19.000 -0.100 0.000 0.822 327 A HN 0.532 nan 8.150 nan 0.000 0.444 328 R N -1.784 118.701 120.500 -0.025 0.000 2.083 328 R HA -0.235 4.105 4.340 0.000 0.000 0.237 328 R C 2.092 178.438 176.300 0.076 0.000 1.137 328 R CA 2.222 58.334 56.100 0.021 0.000 0.951 328 R CB -0.722 29.636 30.300 0.096 0.000 0.851 328 R HN 0.574 nan 8.270 nan 0.000 0.434 329 Y N 1.972 122.351 120.300 0.132 0.000 2.165 329 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 329 Y C 2.186 178.188 175.900 0.170 0.000 1.155 329 Y CA 2.498 60.805 58.100 0.344 0.000 1.164 329 Y CB -0.542 38.124 38.460 0.345 0.000 0.978 329 Y HN 0.099 nan 8.280 nan 0.000 0.513 330 T N -0.921 113.638 114.554 0.009 0.000 2.788 330 T HA -0.189 4.161 4.350 0.000 0.000 0.268 330 T C 1.793 176.413 174.700 -0.134 0.000 1.044 330 T CA 2.174 64.230 62.100 -0.073 0.000 1.139 330 T CB -0.684 68.185 68.868 0.001 0.000 0.867 330 T HN 0.673 nan 8.240 nan 0.000 0.454 331 T N -0.626 113.844 114.554 -0.139 0.000 3.044 331 T HA 0.052 4.402 4.350 0.000 0.000 0.255 331 T C 1.246 175.797 174.700 -0.250 0.000 1.073 331 T CA 0.477 62.482 62.100 -0.159 0.000 1.125 331 T CB 0.074 68.866 68.868 -0.128 0.000 0.908 331 T HN 0.171 nan 8.240 nan 0.000 0.480 332 D N -0.454 119.698 120.400 -0.413 0.000 2.423 332 D HA 0.290 4.930 4.640 0.000 0.000 0.208 332 D C 0.758 176.527 176.300 -0.885 0.000 1.068 332 D CA 0.312 53.872 54.000 -0.733 0.000 0.860 332 D CB 0.329 40.452 40.800 -1.128 0.000 0.992 332 D HN 0.515 nan 8.370 nan 0.000 0.504 333 F N 0.174 120.028 119.950 -0.160 0.000 2.671 333 F HA 0.213 4.740 4.527 0.000 0.000 0.303 333 F C 2.092 177.717 175.800 -0.292 0.000 0.935 333 F CA -0.503 57.397 58.000 -0.168 0.000 1.136 333 F CB 0.455 39.420 39.000 -0.059 0.000 0.929 333 F HN -0.318 nan 8.300 nan 0.000 0.659 334 K N 0.691 120.763 120.400 -0.546 0.000 2.071 334 K HA -0.316 4.004 4.320 0.000 0.000 0.217 334 K C 1.975 178.597 176.600 0.037 0.000 1.054 334 K CA 2.699 58.798 56.287 -0.313 0.000 0.937 334 K CB -0.540 31.829 32.500 -0.218 0.000 0.719 334 K HN 0.408 nan 8.250 nan 0.000 0.454 335 W N 1.735 122.983 121.300 -0.086 0.000 2.335 335 W HA -0.196 4.464 4.660 0.000 0.000 0.311 335 W C 2.120 178.653 176.519 0.022 0.000 1.213 335 W CA 2.008 59.339 57.345 -0.024 0.000 1.274 335 W CB -0.051 29.384 29.460 -0.042 0.000 1.148 335 W HN 0.059 nan 8.180 nan 0.000 0.498 336 R N -0.387 120.298 120.500 0.307 0.000 2.070 336 R HA -0.172 4.168 4.340 0.000 0.000 0.233 336 R C 1.986 178.311 176.300 0.042 0.000 1.137 336 R CA 1.987 58.190 56.100 0.171 0.000 0.945 336 R CB -1.543 28.946 30.300 0.315 0.000 0.845 336 R HN 0.186 nan 8.270 nan 0.000 0.430 337 V N 1.899 121.907 119.914 0.156 0.000 2.324 337 V HA -0.243 3.877 4.120 0.000 0.000 0.250 337 V C 2.007 178.202 176.094 0.169 0.000 1.060 337 V CA 1.951 64.392 62.300 0.234 0.000 1.042 337 V CB -0.492 31.524 31.823 0.322 0.000 0.650 337 V HN 0.387 nan 8.190 nan 0.000 0.450 338 E N -0.529 119.692 120.200 0.035 0.000 2.427 338 E HA -0.068 4.282 4.350 0.000 0.000 0.196 338 E C 2.133 178.628 176.600 -0.174 0.000 1.028 338 E CA 0.782 57.164 56.400 -0.030 0.000 0.864 338 E CB 0.021 29.694 29.700 -0.045 0.000 0.813 338 E HN 0.489 nan 8.360 nan 0.000 0.514 339 S N -0.046 115.454 115.700 -0.333 0.000 2.524 339 S HA 0.133 4.603 4.470 0.000 0.000 0.216 339 S C 1.673 176.113 174.600 -0.267 0.000 0.987 339 S CA 0.154 58.083 58.200 -0.452 0.000 0.909 339 S CB 0.326 62.997 63.200 -0.882 0.000 0.781 339 S HN 0.201 nan 8.310 nan 0.000 0.521 340 I N -0.566 119.888 120.570 -0.193 0.000 2.729 340 I HA 0.188 4.358 4.170 0.000 0.000 0.256 340 I C -0.188 175.712 176.117 -0.361 0.000 1.115 340 I CA 0.663 61.787 61.300 -0.292 0.000 1.446 340 I CB 0.202 37.988 38.000 -0.357 0.000 1.176 340 I HN 0.122 nan 8.210 nan 0.000 0.446 341 F N 0.868 120.803 119.950 -0.026 0.000 2.483 341 F HA 0.383 4.910 4.527 0.000 0.000 0.329 341 F C 0.268 176.066 175.800 -0.003 0.000 1.064 341 F CA -0.915 57.090 58.000 0.008 0.000 0.986 341 F CB 0.790 39.814 39.000 0.039 0.000 1.218 341 F HN -0.334 nan 8.300 nan 0.000 0.484 342 K N 2.343 122.891 120.400 0.246 0.000 2.316 342 K HA 0.466 4.786 4.320 0.000 0.000 0.289 342 K C -0.678 176.000 176.600 0.129 0.000 1.070 342 K CA -0.515 55.854 56.287 0.137 0.000 0.928 342 K CB 0.910 33.486 32.500 0.127 0.000 1.039 342 K HN 0.475 nan 8.250 nan 0.000 0.480 343 V N -0.447 119.511 119.914 0.074 0.000 2.975 343 V HA 0.891 5.011 4.120 0.000 0.000 0.318 343 V C 0.345 176.439 176.094 0.001 0.000 1.077 343 V CA -0.677 61.640 62.300 0.028 0.000 1.000 343 V CB 1.664 33.505 31.823 0.030 0.000 1.066 343 V HN 0.804 nan 8.190 nan 0.000 0.452 344 G N 0.647 109.427 108.800 -0.032 0.000 2.725 344 G HA2 0.737 4.697 3.960 0.000 0.000 0.288 344 G HA3 0.737 4.697 3.960 0.000 0.000 0.288 344 G C -3.408 171.464 174.900 -0.047 0.000 1.399 344 G CA -1.685 43.391 45.100 -0.040 0.000 0.859 344 G HN 0.638 nan 8.290 nan 0.000 0.479 345 P HA 0.286 nan 4.420 nan 0.000 0.271 345 P C -2.436 174.830 177.300 -0.057 0.000 1.216 345 P CA -0.841 62.234 63.100 -0.041 0.000 0.776 345 P CB 0.579 32.259 31.700 -0.033 0.000 0.881 346 P HA 0.178 nan 4.420 nan 0.000 0.271 346 P C -2.315 174.954 177.300 -0.052 0.000 1.216 346 P CA -1.017 62.045 63.100 -0.062 0.000 0.771 346 P CB -0.725 30.946 31.700 -0.048 0.000 0.864 347 P HA 0.174 nan 4.420 nan 0.000 0.267 347 P C -0.357 176.942 177.300 -0.001 0.000 1.201 347 P CA 0.500 63.583 63.100 -0.028 0.000 0.775 347 P CB 0.379 32.058 31.700 -0.036 0.000 0.854 348 A N 1.322 124.158 122.820 0.026 0.000 2.904 348 A HA 0.479 4.799 4.320 0.000 0.000 0.213 348 A C 0.427 178.063 177.584 0.087 0.000 1.506 348 A CA 0.056 52.133 52.037 0.066 0.000 1.486 348 A CB -0.586 18.420 19.000 0.010 0.000 1.093 348 A HN 0.584 nan 8.150 nan 0.000 0.805 349 G N -0.241 108.602 108.800 0.072 0.000 2.509 349 G HA2 0.464 4.424 3.960 0.000 0.000 0.269 349 G HA3 0.464 4.424 3.960 0.000 0.000 0.269 349 G C 0.913 175.842 174.900 0.049 0.000 1.416 349 G CA 0.638 45.777 45.100 0.066 0.000 1.052 349 G HN 0.812 nan 8.290 nan 0.000 0.542 350 T N -3.564 111.002 114.554 0.021 0.000 3.044 350 T HA 0.353 4.703 4.350 0.000 0.000 0.260 350 T C 0.471 175.143 174.700 -0.046 0.000 1.019 350 T CA 0.243 62.337 62.100 -0.011 0.000 0.921 350 T CB 0.370 69.230 68.868 -0.014 0.000 1.053 350 T HN 0.417 nan 8.240 nan 0.000 0.533 351 T N 0.827 115.333 114.554 -0.080 0.000 2.903 351 T HA 0.692 5.042 4.350 0.000 0.000 0.299 351 T C 0.308 174.870 174.700 -0.229 0.000 1.093 351 T CA -0.623 61.372 62.100 -0.175 0.000 1.002 351 T CB 1.902 70.593 68.868 -0.295 0.000 1.127 351 T HN 0.313 nan 8.240 nan 0.000 0.488 352 G N -0.027 108.639 108.800 -0.224 0.000 2.532 352 G HA2 0.672 4.632 3.960 0.000 0.000 0.291 352 G HA3 0.672 4.632 3.960 0.000 0.000 0.291 352 G C -1.613 173.065 174.900 -0.369 0.000 1.349 352 G CA -0.352 44.670 45.100 -0.130 0.000 1.038 352 G HN 0.563 nan 8.290 nan 0.000 0.518 353 Y N -2.509 117.755 120.300 -0.061 0.000 2.669 353 Y HA 0.488 5.038 4.550 0.000 0.000 0.335 353 Y C 1.499 177.340 175.900 -0.098 0.000 1.116 353 Y CA -0.013 58.046 58.100 -0.067 0.000 1.081 353 Y CB 1.547 39.973 38.460 -0.057 0.000 1.297 353 Y HN 0.611 nan 8.280 nan 0.000 0.484 354 G N 0.366 109.214 108.800 0.080 0.000 2.503 354 G HA2 -0.310 3.650 3.960 0.000 0.000 0.221 354 G HA3 -0.310 3.650 3.960 0.000 0.000 0.221 354 G C 1.694 176.556 174.900 -0.063 0.000 1.131 354 G CA 1.319 46.397 45.100 -0.036 0.000 0.756 354 G HN 0.819 nan 8.290 nan 0.000 0.572 355 A N 0.537 123.350 122.820 -0.011 0.000 1.971 355 A HA -0.242 4.078 4.320 0.000 0.000 0.222 355 A C 2.296 179.875 177.584 -0.008 0.000 1.182 355 A CA 2.148 54.176 52.037 -0.015 0.000 0.649 355 A CB -0.514 18.496 19.000 0.017 0.000 0.818 355 A HN 0.529 nan 8.150 nan 0.000 0.458 356 Q N -0.791 118.994 119.800 -0.024 0.000 2.297 356 Q HA -0.128 4.212 4.340 0.000 0.000 0.208 356 Q C 1.478 177.428 176.000 -0.083 0.000 0.981 356 Q CA 1.551 57.329 55.803 -0.041 0.000 0.876 356 Q CB -0.475 28.227 28.738 -0.060 0.000 0.921 356 Q HN 0.891 nan 8.270 nan 0.000 0.446 357 T N -2.803 111.657 114.554 -0.156 0.000 3.244 357 T HA 0.330 4.680 4.350 0.000 0.000 0.254 357 T C 0.228 174.971 174.700 0.072 0.000 1.024 357 T CA -0.388 61.608 62.100 -0.174 0.000 0.920 357 T CB 0.016 68.570 68.868 -0.523 0.000 1.042 357 T HN -0.174 nan 8.240 nan 0.000 0.572 358 V N 0.849 120.818 119.914 0.092 0.000 2.630 358 V HA 0.656 4.776 4.120 0.000 0.000 0.305 358 V C 0.031 176.232 176.094 0.178 0.000 1.046 358 V CA -0.764 61.646 62.300 0.184 0.000 0.934 358 V CB 1.893 33.797 31.823 0.134 0.000 1.003 358 V HN 0.384 nan 8.190 nan 0.000 0.451 359 S N 1.770 117.601 115.700 0.219 0.000 2.521 359 S HA 0.691 5.161 4.470 0.000 0.000 0.295 359 S C -0.554 174.160 174.600 0.191 0.000 1.098 359 S CA -0.434 57.870 58.200 0.174 0.000 0.999 359 S CB 1.746 65.039 63.200 0.156 0.000 1.034 359 S HN 0.777 nan 8.310 nan 0.000 0.483 360 S N 1.857 117.643 115.700 0.144 0.000 2.536 360 S HA 0.862 5.332 4.470 0.000 0.000 0.298 360 S C -1.085 173.579 174.600 0.107 0.000 1.083 360 S CA -0.825 57.471 58.200 0.159 0.000 0.995 360 S CB 1.838 65.066 63.200 0.046 0.000 1.058 360 S HN 0.769 nan 8.310 nan 0.000 0.488 361 T N -0.151 114.485 114.554 0.135 0.000 3.798 361 T HA 0.636 4.986 4.350 0.000 0.000 0.339 361 T C 0.375 175.141 174.700 0.110 0.000 0.967 361 T CA -0.358 61.798 62.100 0.093 0.000 1.046 361 T CB 0.709 69.624 68.868 0.077 0.000 1.092 361 T HN 1.263 nan 8.240 nan 0.000 0.465 362 G N 3.784 112.639 108.800 0.092 0.000 2.543 362 G HA2 -0.306 3.654 3.960 0.000 0.000 0.286 362 G HA3 -0.306 3.654 3.960 0.000 0.000 0.286 362 G C 0.367 175.370 174.900 0.172 0.000 1.153 362 G CA 0.280 45.437 45.100 0.096 0.000 0.968 362 G HN 0.729 nan 8.290 nan 0.000 0.544 363 N N 1.883 120.669 118.700 0.143 0.000 2.204 363 N HA 0.197 4.937 4.740 0.000 0.000 0.219 363 N C 0.588 176.130 175.510 0.053 0.000 1.151 363 N CA 1.065 54.200 53.050 0.140 0.000 0.867 363 N CB 0.917 39.438 38.487 0.057 0.000 1.043 363 N HN 0.969 nan 8.380 nan 0.000 0.516 364 T N -1.485 113.138 114.554 0.114 0.000 2.895 364 T HA 0.799 5.149 4.350 0.000 0.000 0.283 364 T C -0.257 174.549 174.700 0.177 0.000 1.014 364 T CA -0.804 61.340 62.100 0.074 0.000 1.037 364 T CB 2.703 71.604 68.868 0.056 0.000 1.006 364 T HN 0.039 nan 8.240 nan 0.000 0.468 365 A N 2.740 125.663 122.820 0.171 0.000 2.386 365 A HA 0.839 5.159 4.320 0.000 0.000 0.311 365 A C -0.364 177.418 177.584 0.331 0.000 1.068 365 A CA -1.151 51.082 52.037 0.327 0.000 0.743 365 A CB 1.296 20.519 19.000 0.371 0.000 1.258 365 A HN 0.879 nan 8.150 nan 0.000 0.429 366 R N 0.732 121.437 120.500 0.341 0.000 2.621 366 R HA 0.612 4.952 4.340 0.000 0.000 0.284 366 R C -1.253 175.288 176.300 0.402 0.000 0.998 366 R CA -0.436 55.790 56.100 0.210 0.000 0.895 366 R CB 1.888 32.223 30.300 0.058 0.000 1.195 366 R HN 0.911 nan 8.270 nan 0.000 0.450 367 W N 0.817 122.166 121.300 0.081 0.000 3.274 367 W HA 0.467 5.127 4.660 0.000 0.000 0.353 367 W C -0.004 176.587 176.519 0.120 0.000 1.147 367 W CA -0.636 56.777 57.345 0.114 0.000 1.054 367 W CB 0.731 30.252 29.460 0.101 0.000 1.510 367 W HN 0.371 nan 8.180 nan 0.000 0.602 368 Q N -0.547 119.486 119.800 0.389 0.000 2.579 368 Q HA 0.274 4.614 4.340 0.000 0.000 0.198 368 Q C -0.204 175.873 176.000 0.129 0.000 0.769 368 Q CA -0.236 55.666 55.803 0.165 0.000 0.861 368 Q CB 0.570 29.481 28.738 0.288 0.000 1.227 368 Q HN 0.262 nan 8.270 nan 0.000 0.615 369 F N 2.331 122.504 119.950 0.370 0.000 2.375 369 F HA 0.292 4.819 4.527 0.000 0.000 0.333 369 F C -1.932 174.102 175.800 0.390 0.000 1.104 369 F CA -2.385 55.793 58.000 0.296 0.000 1.149 369 F CB 0.267 39.414 39.000 0.245 0.000 1.190 369 F HN -0.067 nan 8.300 nan 0.000 0.533 370 P HA -0.033 nan 4.420 nan 0.000 0.257 370 P C -0.850 176.605 177.300 0.259 0.000 1.153 370 P CA 0.763 64.089 63.100 0.376 0.000 0.762 370 P CB 0.186 32.053 31.700 0.277 0.000 0.743 371 L N 1.672 122.963 121.223 0.113 0.000 2.323 371 L HA 0.487 4.827 4.340 0.000 0.000 0.265 371 L C 0.915 177.725 176.870 -0.101 0.000 1.012 371 L CA -0.929 53.854 54.840 -0.096 0.000 0.820 371 L CB 1.970 43.779 42.059 -0.416 0.000 1.334 371 L HN 0.322 nan 8.230 nan 0.000 0.427 372 S N -1.184 114.468 115.700 -0.080 0.000 2.641 372 S HA 0.109 4.579 4.470 0.000 0.000 0.261 372 S C 0.470 174.999 174.600 -0.119 0.000 1.257 372 S CA -0.496 57.669 58.200 -0.058 0.000 0.983 372 S CB 0.912 64.096 63.200 -0.025 0.000 0.990 372 S HN 0.631 nan 8.310 nan 0.000 0.572 373 D N 0.942 121.295 120.400 -0.080 0.000 2.097 373 D HA -0.029 4.611 4.640 0.000 0.000 0.197 373 D C 2.313 178.554 176.300 -0.099 0.000 0.984 373 D CA 1.590 55.534 54.000 -0.094 0.000 0.826 373 D CB -0.831 39.940 40.800 -0.049 0.000 0.973 373 D HN 0.690 nan 8.370 nan 0.000 0.460 374 A N 1.770 124.546 122.820 -0.073 0.000 1.892 374 A HA -0.234 4.086 4.320 0.000 0.000 0.218 374 A C 1.885 179.421 177.584 -0.081 0.000 1.188 374 A CA 1.882 53.880 52.037 -0.067 0.000 0.631 374 A CB -0.481 18.474 19.000 -0.074 0.000 0.822 374 A HN 0.113 nan 8.150 nan 0.000 0.447 375 D N -0.195 120.141 120.400 -0.106 0.000 2.117 375 D HA -0.115 4.526 4.640 0.000 0.000 0.197 375 D C 1.974 178.170 176.300 -0.174 0.000 0.987 375 D CA 1.410 55.340 54.000 -0.117 0.000 0.829 375 D CB -0.290 40.440 40.800 -0.116 0.000 0.961 375 D HN 0.545 nan 8.370 nan 0.000 0.460 376 I N 1.107 121.501 120.570 -0.294 0.000 2.179 376 I HA -0.282 3.888 4.170 0.000 0.000 0.242 376 I C 1.996 178.033 176.117 -0.133 0.000 1.088 376 I CA 0.935 61.995 61.300 -0.399 0.000 1.357 376 I CB -0.281 37.366 38.000 -0.588 0.000 1.051 376 I HN -0.080 nan 8.210 nan 0.000 0.409 377 N N 0.976 119.632 118.700 -0.074 0.000 2.013 377 N HA -0.159 4.581 4.740 0.000 0.000 0.195 377 N C 1.838 177.391 175.510 0.072 0.000 1.051 377 N CA 1.360 54.426 53.050 0.026 0.000 0.851 377 N CB -0.262 38.230 38.487 0.009 0.000 1.044 377 N HN 0.110 nan 8.380 nan 0.000 0.422 378 I N 0.720 121.327 120.570 0.061 0.000 2.151 378 I HA -0.192 3.978 4.170 0.000 0.000 0.243 378 I C 2.328 178.550 176.117 0.176 0.000 1.080 378 I CA 1.531 62.923 61.300 0.154 0.000 1.339 378 I CB -1.841 36.239 38.000 0.134 0.000 1.039 378 I HN 0.228 nan 8.210 nan 0.000 0.409 379 G N -0.280 108.577 108.800 0.095 0.000 2.440 379 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 379 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 379 G C 1.738 176.704 174.900 0.110 0.000 1.154 379 G CA 0.944 46.103 45.100 0.097 0.000 0.767 379 G HN 0.414 nan 8.290 nan 0.000 0.552 380 Y N 1.219 121.503 120.300 -0.028 0.000 2.181 380 Y HA 0.013 4.563 4.550 0.000 0.000 0.288 380 Y C 2.511 178.331 175.900 -0.134 0.000 1.146 380 Y CA 1.080 59.157 58.100 -0.039 0.000 1.164 380 Y CB -0.279 38.158 38.460 -0.038 0.000 0.982 380 Y HN 0.112 nan 8.280 nan 0.000 0.515 381 L N -1.272 119.679 121.223 -0.454 0.000 2.083 381 L HA -0.194 4.146 4.340 0.000 0.000 0.209 381 L C 1.252 177.509 176.870 -1.022 0.000 1.083 381 L CA 1.548 55.830 54.840 -0.930 0.000 0.752 381 L CB -0.520 40.808 42.059 -1.219 0.000 0.899 381 L HN 0.222 nan 8.230 nan 0.000 0.433 382 F N -1.826 118.051 119.950 -0.121 0.000 2.688 382 F HA 0.204 4.731 4.527 0.000 0.000 0.310 382 F C 1.433 177.202 175.800 -0.052 0.000 1.098 382 F CA -0.308 57.642 58.000 -0.083 0.000 1.228 382 F CB -0.101 38.865 39.000 -0.056 0.000 1.042 382 F HN -0.171 nan 8.300 nan 0.000 0.557 383 S N 2.753 118.485 115.700 0.053 0.000 3.230 383 S HA -0.159 4.311 4.470 0.000 0.000 0.309 383 S C -0.869 173.792 174.600 0.103 0.000 0.859 383 S CA 0.219 58.464 58.200 0.075 0.000 1.323 383 S CB -0.318 62.907 63.200 0.041 0.000 0.875 383 S HN 0.312 nan 8.310 nan 0.000 0.469 384 P HA 0.009 nan 4.420 nan 0.000 0.226 384 P C 0.378 177.727 177.300 0.081 0.000 1.153 384 P CA 0.851 64.004 63.100 0.088 0.000 0.777 384 P CB -0.206 31.536 31.700 0.070 0.000 0.794 385 S N -1.482 114.272 115.700 0.091 0.000 2.549 385 S HA 0.447 4.917 4.470 0.000 0.000 0.297 385 S C 0.853 175.524 174.600 0.118 0.000 1.115 385 S CA -0.759 57.501 58.200 0.100 0.000 1.059 385 S CB 2.237 65.495 63.200 0.096 0.000 1.046 385 S HN -0.249 nan 8.310 nan 0.000 0.506 386 K N 0.902 121.377 120.400 0.125 0.000 2.244 386 K HA 0.266 4.586 4.320 0.000 0.000 0.200 386 K C 0.507 177.186 176.600 0.132 0.000 1.052 386 K CA 0.796 57.157 56.287 0.123 0.000 0.980 386 K CB 0.128 32.701 32.500 0.122 0.000 0.838 386 K HN 0.915 nan 8.250 nan 0.000 0.481 387 S N -0.795 114.999 115.700 0.156 0.000 2.587 387 S HA 0.638 5.108 4.470 0.000 0.000 0.269 387 S C -1.509 173.253 174.600 0.269 0.000 1.154 387 S CA -1.010 57.296 58.200 0.177 0.000 0.824 387 S CB 1.659 64.940 63.200 0.136 0.000 1.118 387 S HN 0.032 nan 8.310 nan 0.000 0.462 388 F N 0.687 120.667 119.950 0.050 0.000 2.623 388 F HA 0.726 5.253 4.527 0.000 0.000 0.323 388 F C -1.603 174.185 175.800 -0.020 0.000 1.158 388 F CA -0.341 57.671 58.000 0.020 0.000 1.030 388 F CB 1.626 40.658 39.000 0.054 0.000 1.280 388 F HN 0.768 nan 8.300 nan 0.000 0.474 389 S N 5.777 121.156 115.700 -0.535 0.000 2.538 389 S HA 0.766 5.236 4.470 0.000 0.000 0.288 389 S C -1.822 172.112 174.600 -1.110 0.000 1.108 389 S CA -0.529 57.224 58.200 -0.745 0.000 0.971 389 S CB 1.955 64.915 63.200 -0.401 0.000 1.041 389 S HN 0.580 nan 8.310 nan 0.000 0.483 390 L N 4.332 124.983 121.223 -0.953 0.000 2.316 390 L HA 0.607 4.947 4.340 0.000 0.000 0.280 390 L C -1.342 175.203 176.870 -0.541 0.000 1.006 390 L CA -0.391 53.962 54.840 -0.811 0.000 0.836 390 L CB 0.441 42.059 42.059 -0.735 0.000 1.221 390 L HN 0.683 nan 8.230 nan 0.000 0.418 391 F N 3.906 123.757 119.950 -0.164 0.000 2.577 391 F HA 0.544 5.071 4.527 0.000 0.000 0.342 391 F C -2.461 173.274 175.800 -0.109 0.000 1.479 391 F CA -3.160 54.767 58.000 -0.121 0.000 1.110 391 F CB -1.011 37.934 39.000 -0.090 0.000 1.306 391 F HN 0.237 nan 8.300 nan 0.000 0.554 392 P HA 0.183 nan 4.420 nan 0.000 0.268 392 P C -0.882 176.433 177.300 0.024 0.000 1.208 392 P CA -0.014 63.105 63.100 0.032 0.000 0.777 392 P CB 1.425 33.087 31.700 -0.063 0.000 0.875 393 K N 2.399 122.808 120.400 0.014 0.000 2.637 393 K HA 0.406 4.726 4.320 0.000 0.000 0.248 393 K C -0.390 176.208 176.600 -0.004 0.000 0.971 393 K CA -0.585 55.700 56.287 -0.003 0.000 0.858 393 K CB 1.392 33.883 32.500 -0.014 0.000 1.170 393 K HN 0.388 nan 8.250 nan 0.000 0.443 394 M N 1.992 121.589 119.600 -0.004 0.000 2.598 394 M HA 0.534 5.014 4.480 0.000 0.000 0.317 394 M C -0.494 175.803 176.300 -0.004 0.000 1.201 394 M CA -1.217 54.085 55.300 0.003 0.000 0.971 394 M CB 1.502 34.107 32.600 0.008 0.000 1.657 394 M HN 0.365 nan 8.290 nan 0.000 0.470 395 V N 0.206 120.125 119.914 0.009 0.000 2.932 395 V HA 0.950 5.070 4.120 0.000 0.000 0.307 395 V C -0.952 175.158 176.094 0.028 0.000 1.147 395 V CA -0.208 62.083 62.300 -0.015 0.000 0.951 395 V CB 2.316 34.134 31.823 -0.009 0.000 1.031 395 V HN 1.000 nan 8.190 nan 0.000 0.426 396 G N 3.943 112.715 108.800 -0.048 0.000 2.612 396 G HA2 0.696 4.656 3.960 0.000 0.000 0.298 396 G HA3 0.696 4.656 3.960 0.000 0.000 0.298 396 G C -2.287 172.580 174.900 -0.054 0.000 1.336 396 G CA -0.511 44.618 45.100 0.048 0.000 0.953 396 G HN 0.580 nan 8.290 nan 0.000 0.482 397 Y N 0.166 120.455 120.300 -0.018 0.000 2.429 397 Y HA 0.689 5.239 4.550 0.000 0.000 0.342 397 Y C 0.659 176.550 175.900 -0.015 0.000 1.004 397 Y CA -0.917 57.174 58.100 -0.015 0.000 1.075 397 Y CB 2.532 40.984 38.460 -0.013 0.000 1.214 397 Y HN 0.528 nan 8.280 nan 0.000 0.455 398 S N 1.583 117.348 115.700 0.109 0.000 2.565 398 S HA 0.370 4.840 4.470 0.000 0.000 0.290 398 S C 0.448 175.093 174.600 0.074 0.000 1.150 398 S CA -0.751 57.487 58.200 0.064 0.000 1.058 398 S CB 0.843 64.056 63.200 0.022 0.000 1.032 398 S HN 0.770 nan 8.310 nan 0.000 0.510 399 K N 1.682 122.114 120.400 0.054 0.000 2.404 399 K HA 0.225 4.546 4.320 0.000 0.000 0.194 399 K C 0.114 176.737 176.600 0.038 0.000 1.023 399 K CA 0.048 56.363 56.287 0.046 0.000 1.094 399 K CB 0.248 32.770 32.500 0.036 0.000 0.841 399 K HN 0.268 nan 8.250 nan 0.000 0.523 400 R N 0.581 121.103 120.500 0.036 0.000 2.621 400 R HA 0.399 4.739 4.340 0.000 0.000 0.292 400 R C -0.749 175.566 176.300 0.025 0.000 0.969 400 R CA -0.603 55.515 56.100 0.031 0.000 0.887 400 R CB 1.761 32.082 30.300 0.035 0.000 1.180 400 R HN 0.038 nan 8.270 nan 0.000 0.450 401 A N 2.373 125.206 122.820 0.023 0.000 2.425 401 A HA 0.140 4.461 4.320 0.000 0.000 0.242 401 A C 1.145 178.736 177.584 0.012 0.000 1.077 401 A CA 0.024 52.070 52.037 0.016 0.000 0.781 401 A CB 0.387 19.396 19.000 0.016 0.000 1.020 401 A HN 0.775 nan 8.150 nan 0.000 0.494 402 R N 0.538 121.039 120.500 0.002 0.000 2.096 402 R HA -0.188 4.152 4.340 0.000 0.000 0.235 402 R C 1.894 178.199 176.300 0.008 0.000 1.127 402 R CA 1.986 58.084 56.100 -0.003 0.000 0.968 402 R CB -0.297 29.994 30.300 -0.016 0.000 0.861 402 R HN 0.976 nan 8.270 nan 0.000 0.440 403 E N 0.825 121.032 120.200 0.012 0.000 2.118 403 E HA -0.204 4.146 4.350 0.000 0.000 0.195 403 E C 1.076 177.694 176.600 0.031 0.000 0.992 403 E CA 1.464 57.876 56.400 0.020 0.000 0.804 403 E CB -0.161 29.549 29.700 0.017 0.000 0.741 403 E HN 0.311 nan 8.360 nan 0.000 0.458 404 D N 1.376 121.794 120.400 0.031 0.000 2.091 404 D HA -0.072 4.568 4.640 0.000 0.000 0.199 404 D C 2.181 178.513 176.300 0.053 0.000 0.980 404 D CA 1.513 55.536 54.000 0.039 0.000 0.831 404 D CB -0.437 40.383 40.800 0.034 0.000 0.987 404 D HN 0.299 nan 8.370 nan 0.000 0.460 405 A N 1.095 123.945 122.820 0.050 0.000 1.958 405 A HA -0.215 4.105 4.320 0.000 0.000 0.221 405 A C 2.477 180.121 177.584 0.100 0.000 1.178 405 A CA 2.130 54.208 52.037 0.068 0.000 0.642 405 A CB -0.643 18.382 19.000 0.042 0.000 0.816 405 A HN 0.162 nan 8.150 nan 0.000 0.453 406 S N -0.345 115.401 115.700 0.075 0.000 2.356 406 S HA -0.019 4.451 4.470 0.000 0.000 0.223 406 S C 2.369 177.062 174.600 0.154 0.000 1.032 406 S CA 1.182 59.445 58.200 0.105 0.000 1.005 406 S CB -0.591 62.643 63.200 0.057 0.000 0.867 406 S HN 0.859 nan 8.310 nan 0.000 0.449 407 A N 1.767 124.648 122.820 0.102 0.000 1.903 407 A HA -0.179 4.141 4.320 0.000 0.000 0.219 407 A C 2.341 179.983 177.584 0.097 0.000 1.191 407 A CA 2.281 54.372 52.037 0.089 0.000 0.638 407 A CB -1.123 17.915 19.000 0.062 0.000 0.823 407 A HN 0.495 nan 8.150 nan 0.000 0.451 408 S N -1.060 114.702 115.700 0.102 0.000 2.356 408 S HA -0.150 4.320 4.470 0.000 0.000 0.223 408 S C 1.686 176.348 174.600 0.103 0.000 1.032 408 S CA 1.383 59.635 58.200 0.086 0.000 1.005 408 S CB -0.642 62.613 63.200 0.091 0.000 0.867 408 S HN 0.591 nan 8.310 nan 0.000 0.449 409 F N 2.702 122.666 119.950 0.024 0.000 2.120 409 F HA -0.223 4.304 4.527 0.000 0.000 0.300 409 F C 2.341 178.153 175.800 0.021 0.000 1.095 409 F CA 1.136 59.151 58.000 0.026 0.000 1.249 409 F CB -0.631 38.388 39.000 0.032 0.000 0.995 409 F HN 0.192 nan 8.300 nan 0.000 0.480 410 A N -0.161 122.714 122.820 0.091 0.000 1.970 410 A HA -0.123 4.197 4.320 0.000 0.000 0.216 410 A C 1.853 179.417 177.584 -0.033 0.000 1.170 410 A CA 1.355 53.401 52.037 0.014 0.000 0.645 410 A CB -0.724 18.337 19.000 0.102 0.000 0.816 410 A HN 0.450 nan 8.150 nan 0.000 0.447 411 N N 0.575 119.266 118.700 -0.014 0.000 2.573 411 N HA -0.044 4.696 4.740 0.000 0.000 0.187 411 N C 1.515 176.954 175.510 -0.119 0.000 1.107 411 N CA 1.010 54.033 53.050 -0.043 0.000 0.918 411 N CB -0.239 38.232 38.487 -0.027 0.000 0.966 411 N HN 0.419 nan 8.380 nan 0.000 0.448 412 S N 0.704 116.311 115.700 -0.154 0.000 2.383 412 S HA -0.065 4.405 4.470 0.000 0.000 0.227 412 S C 0.784 175.281 174.600 -0.171 0.000 1.026 412 S CA 0.863 58.952 58.200 -0.184 0.000 0.981 412 S CB 0.020 63.057 63.200 -0.271 0.000 0.818 412 S HN 0.343 nan 8.310 nan 0.000 0.472 413 D N 1.710 122.017 120.400 -0.155 0.000 2.325 413 D HA 0.324 4.964 4.640 0.000 0.000 0.234 413 D C 0.365 176.607 176.300 -0.096 0.000 1.122 413 D CA 0.031 53.966 54.000 -0.108 0.000 0.850 413 D CB -0.152 40.604 40.800 -0.072 0.000 0.921 413 D HN 0.303 nan 8.370 nan 0.000 0.513 414 A N 0.753 123.455 122.820 -0.196 0.000 2.407 414 A HA 0.214 4.534 4.320 0.000 0.000 0.248 414 A C 0.764 178.057 177.584 -0.485 0.000 1.082 414 A CA -0.031 51.721 52.037 -0.475 0.000 0.785 414 A CB 0.966 19.523 19.000 -0.737 0.000 1.020 414 A HN -0.068 nan 8.150 nan 0.000 0.489 415 K N 0.521 120.540 120.400 -0.636 0.000 2.168 415 K HA 0.253 4.573 4.320 0.000 0.000 0.239 415 K C 0.733 177.081 176.600 -0.421 0.000 0.999 415 K CA -0.767 55.346 56.287 -0.289 0.000 0.900 415 K CB 1.230 33.795 32.500 0.108 0.000 1.111 415 K HN 0.686 nan 8.250 nan 0.000 0.452 416 K N 0.706 121.030 120.400 -0.128 0.000 2.044 416 K HA -0.204 4.116 4.320 0.000 0.000 0.210 416 K C 1.877 178.442 176.600 -0.058 0.000 1.049 416 K CA 2.171 58.406 56.287 -0.086 0.000 0.927 416 K CB -0.431 32.082 32.500 0.022 0.000 0.713 416 K HN 0.584 nan 8.250 nan 0.000 0.443 417 F N 0.137 120.098 119.950 0.019 0.000 2.449 417 F HA -0.199 4.328 4.527 0.000 0.000 0.299 417 F C 1.479 177.382 175.800 0.172 0.000 1.092 417 F CA 0.548 58.602 58.000 0.091 0.000 1.446 417 F CB -0.556 38.515 39.000 0.117 0.000 1.084 417 F HN 0.198 nan 8.300 nan 0.000 0.567 418 Y N -1.756 118.200 120.300 -0.574 0.000 2.791 418 Y HA 0.736 5.286 4.550 0.000 0.000 0.263 418 Y C 0.420 176.161 175.900 -0.265 0.000 1.089 418 Y CA -1.020 56.828 58.100 -0.419 0.000 1.253 418 Y CB -0.893 37.204 38.460 -0.604 0.000 1.360 418 Y HN 0.116 nan 8.280 nan 0.000 0.569 419 A N 0.882 123.411 122.820 -0.486 0.000 2.257 419 A HA 0.386 4.706 4.320 0.000 0.000 0.289 419 A C -0.002 177.482 177.584 -0.167 0.000 1.095 419 A CA -0.327 51.489 52.037 -0.370 0.000 0.836 419 A CB 0.221 18.997 19.000 -0.374 0.000 1.111 419 A HN 0.377 nan 8.150 nan 0.000 0.497 420 D N 0.000 120.328 120.400 -0.120 0.000 6.856 420 D HA 0.000 4.640 4.640 0.000 0.000 0.175 420 D CA 0.000 53.961 54.000 -0.066 0.000 0.868 420 D CB 0.000 40.770 40.800 -0.049 0.000 0.688 420 D HN 0.000 nan 8.370 nan 0.000 0.683