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 2x2z_1_A DATA FIRST_RESID 69 DATA SEQUENCE GNPFQANVEM KTFMERFNLT HHHQSGIYVD LGQDKEVDGT LYREPAGLcP DATA SEQUENCE IWGKHIELQQ PDRPPYRNNF LEDVPTEKEY KQSGNPLPGG FNLNFVTPSG DATA SEQUENCE QRISPFPMEL LEXNSNIKAS TDLGRcAEFA FKTVAMDKNN KATKYRYPFV DATA SEQUENCE YDSKKRLcHI LYVSMQLMEG KKYcSVKGEP PDLTWYcFKP RKSVTENHHL DATA SEQUENCE IYGSAYVGEN PDAFISKcPN QALRGYRFGV WKKGRcLDYT ELTDTVIERV DATA SEQUENCE ESKAQcWVKT FENDGVASDQ PHTYPLTSQA SWNDWWPLHQ SDQPHSGGVG DATA SEQUENCE RNYGFYYVDT TGEGKcALSD QVPDcLVSDS AAVSYTAAGS LSEETPNFII DATA SEQUENCE PSNXXXTPPT PETALQcTAD KFPDSFGAcD VQAcKRQKTS cVGGQIQSTS DATA SEQUENCE VDcTADEQNE c VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 69 G C 0.000 174.682 174.900 -0.363 0.000 0.946 69 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 70 N N 2.256 120.354 118.700 -1.004 0.000 2.414 70 N HA 0.085 4.825 4.740 0.001 0.000 0.268 70 N C -0.442 174.655 175.510 -0.688 0.000 1.286 70 N CA -1.058 50.931 53.050 -1.769 0.000 0.896 70 N CB 1.433 38.939 38.487 -1.635 0.000 1.093 70 N HN 0.129 nan 8.380 nan 0.000 0.480 71 P HA -0.134 nan 4.420 nan 0.000 0.222 71 P C 0.471 177.561 177.300 -0.350 0.000 1.147 71 P CA 1.158 64.055 63.100 -0.339 0.000 0.790 71 P CB -0.002 31.510 31.700 -0.312 0.000 0.780 72 F N -0.312 119.511 119.950 -0.212 0.000 2.661 72 F HA 0.067 4.594 4.527 0.001 0.000 0.298 72 F C 2.738 178.474 175.800 -0.106 0.000 1.137 72 F CA 0.823 58.758 58.000 -0.108 0.000 1.454 72 F CB -0.283 38.680 39.000 -0.062 0.000 1.103 72 F HN -0.026 nan 8.300 nan 0.000 0.577 73 Q N -0.460 119.309 119.800 -0.051 0.000 2.471 73 Q HA 0.220 4.560 4.340 0.001 0.000 0.241 73 Q C 2.125 178.072 176.000 -0.088 0.000 0.886 73 Q CA 0.738 56.500 55.803 -0.069 0.000 0.953 73 Q CB 0.062 28.728 28.738 -0.119 0.000 1.108 73 Q HN 0.185 nan 8.270 nan 0.000 0.575 74 A N 0.583 123.322 122.820 -0.136 0.000 1.970 74 A HA -0.025 4.296 4.320 0.001 0.000 0.216 74 A C 0.814 178.346 177.584 -0.087 0.000 1.170 74 A CA 0.666 52.635 52.037 -0.113 0.000 0.645 74 A CB -0.478 18.441 19.000 -0.136 0.000 0.816 74 A HN 0.440 nan 8.150 nan 0.000 0.447 75 N N 0.084 118.726 118.700 -0.097 0.000 2.406 75 N HA 0.269 5.009 4.740 0.001 0.000 0.251 75 N C 1.015 176.503 175.510 -0.037 0.000 1.069 75 N CA 0.217 53.224 53.050 -0.072 0.000 0.947 75 N CB 1.330 39.759 38.487 -0.097 0.000 1.111 75 N HN 0.125 nan 8.380 nan 0.000 0.497 76 V N 1.494 121.394 119.914 -0.022 0.000 2.626 76 V HA -0.101 4.019 4.120 0.001 0.000 0.252 76 V C 1.670 177.775 176.094 0.018 0.000 1.067 76 V CA 1.494 63.793 62.300 -0.001 0.000 1.081 76 V CB -0.554 31.267 31.823 -0.003 0.000 0.686 76 V HN 0.775 nan 8.190 nan 0.000 0.468 77 E N -0.078 120.127 120.200 0.008 0.000 2.072 77 E HA -0.176 4.174 4.350 0.001 0.000 0.191 77 E C 2.180 178.816 176.600 0.060 0.000 0.985 77 E CA 1.758 58.172 56.400 0.023 0.000 0.801 77 E CB -0.184 29.512 29.700 -0.007 0.000 0.750 77 E HN 0.674 nan 8.360 nan 0.000 0.452 78 M N 0.262 119.877 119.600 0.025 0.000 2.175 78 M HA -0.118 4.363 4.480 0.001 0.000 0.264 78 M C 2.353 178.792 176.300 0.231 0.000 1.063 78 M CA 1.117 56.465 55.300 0.080 0.000 1.119 78 M CB 0.006 32.542 32.600 -0.107 0.000 1.377 78 M HN -0.057 nan 8.290 nan 0.000 0.415 79 K N -0.180 120.302 120.400 0.136 0.000 2.002 79 K HA -0.187 4.133 4.320 0.001 0.000 0.209 79 K C 2.089 178.772 176.600 0.138 0.000 1.048 79 K CA 1.987 58.352 56.287 0.130 0.000 0.930 79 K CB -0.257 32.276 32.500 0.056 0.000 0.714 79 K HN 0.355 nan 8.250 nan 0.000 0.438 80 T N -0.631 113.993 114.554 0.117 0.000 2.915 80 T HA -0.173 4.178 4.350 0.001 0.000 0.269 80 T C 1.711 176.487 174.700 0.126 0.000 1.071 80 T CA 1.025 63.184 62.100 0.100 0.000 1.132 80 T CB -0.372 68.536 68.868 0.066 0.000 0.878 80 T HN 0.287 nan 8.240 nan 0.000 0.479 81 F N 1.818 121.798 119.950 0.049 0.000 2.095 81 F HA 0.024 4.551 4.527 0.001 0.000 0.298 81 F C 2.163 178.039 175.800 0.127 0.000 1.104 81 F CA 1.529 59.566 58.000 0.062 0.000 1.232 81 F CB -0.325 38.733 39.000 0.097 0.000 0.987 81 F HN 0.084 nan 8.300 nan 0.000 0.475 82 M N 0.195 119.965 119.600 0.284 0.000 2.296 82 M HA -0.165 4.315 4.480 0.001 0.000 0.265 82 M C 1.988 178.398 176.300 0.183 0.000 1.064 82 M CA 1.321 56.813 55.300 0.321 0.000 1.109 82 M CB -1.370 31.400 32.600 0.283 0.000 1.396 82 M HN 0.285 nan 8.290 nan 0.000 0.430 83 E N 0.342 120.592 120.200 0.084 0.000 2.209 83 E HA -0.209 4.142 4.350 0.001 0.000 0.196 83 E C 2.005 178.679 176.600 0.125 0.000 0.993 83 E CA 0.965 57.424 56.400 0.098 0.000 0.819 83 E CB -0.192 29.580 29.700 0.120 0.000 0.745 83 E HN 0.506 nan 8.360 nan 0.000 0.477 84 R N 0.478 120.871 120.500 -0.178 0.000 2.193 84 R HA -0.137 4.204 4.340 0.001 0.000 0.229 84 R C 1.242 177.348 176.300 -0.324 0.000 1.110 84 R CA 1.268 57.153 56.100 -0.359 0.000 0.988 84 R CB -0.416 29.493 30.300 -0.651 0.000 0.871 84 R HN 0.167 nan 8.270 nan 0.000 0.458 85 F N 1.189 121.146 119.950 0.010 0.000 2.789 85 F HA 0.170 4.698 4.527 0.001 0.000 0.300 85 F C 0.795 176.657 175.800 0.105 0.000 1.132 85 F CA -0.353 57.668 58.000 0.035 0.000 1.404 85 F CB -0.318 38.578 39.000 -0.173 0.000 1.114 85 F HN 0.010 nan 8.300 nan 0.000 0.584 86 N N 1.638 120.485 118.700 0.245 0.000 2.448 86 N HA 0.091 4.832 4.740 0.001 0.000 0.250 86 N C 0.736 176.423 175.510 0.295 0.000 1.136 86 N CA 0.243 53.416 53.050 0.205 0.000 0.953 86 N CB 0.408 38.936 38.487 0.068 0.000 1.251 86 N HN 0.270 nan 8.380 nan 0.000 0.502 87 L N 1.815 123.266 121.223 0.379 0.000 2.313 87 L HA -0.023 4.318 4.340 0.001 0.000 0.214 87 L C 1.839 178.876 176.870 0.280 0.000 1.119 87 L CA 0.740 55.785 54.840 0.343 0.000 0.809 87 L CB -0.087 42.140 42.059 0.280 0.000 0.933 87 L HN 0.414 nan 8.230 nan 0.000 0.449 88 T N -2.278 112.415 114.554 0.232 0.000 2.904 88 T HA -0.193 4.158 4.350 0.001 0.000 0.267 88 T C 1.735 176.495 174.700 0.099 0.000 1.059 88 T CA 1.233 63.425 62.100 0.154 0.000 1.137 88 T CB -0.152 68.797 68.868 0.135 0.000 0.879 88 T HN 0.358 nan 8.240 nan 0.000 0.467 89 H N 0.630 119.675 119.070 -0.041 0.000 2.317 89 H HA 0.023 4.579 4.556 0.001 0.000 0.304 89 H C 2.262 177.463 175.328 -0.211 0.000 1.067 89 H CA 1.555 57.480 56.048 -0.205 0.000 1.352 89 H CB 0.067 29.578 29.762 -0.418 0.000 1.398 89 H HN 0.370 nan 8.280 nan 0.000 0.510 90 H N -2.235 116.901 119.070 0.110 0.000 2.388 90 H HA -0.004 4.553 4.556 0.001 0.000 0.304 90 H C 2.027 177.418 175.328 0.106 0.000 1.049 90 H CA 1.267 57.358 56.048 0.070 0.000 1.371 90 H CB -0.476 29.372 29.762 0.143 0.000 1.436 90 H HN 0.450 nan 8.280 nan 0.000 0.544 91 H N 1.324 120.513 119.070 0.198 0.000 2.333 91 H HA -0.070 4.487 4.556 0.001 0.000 0.302 91 H C 0.599 175.973 175.328 0.077 0.000 1.075 91 H CA 1.597 57.733 56.048 0.147 0.000 1.348 91 H CB 0.210 30.069 29.762 0.161 0.000 1.393 91 H HN 0.199 nan 8.280 nan 0.000 0.509 92 Q N -0.813 118.989 119.800 0.004 0.000 2.452 92 Q HA -0.218 4.123 4.340 0.001 0.000 0.248 92 Q C -0.261 175.637 176.000 -0.169 0.000 0.874 92 Q CA 0.791 56.545 55.803 -0.083 0.000 1.208 92 Q CB -1.818 26.852 28.738 -0.113 0.000 1.569 92 Q HN 0.385 nan 8.270 nan 0.000 0.579 93 S N -2.229 113.332 115.700 -0.232 0.000 2.790 93 S HA 0.741 5.211 4.470 0.001 0.000 0.292 93 S C -0.267 174.354 174.600 0.034 0.000 1.197 93 S CA -0.292 57.798 58.200 -0.183 0.000 0.851 93 S CB 1.458 64.466 63.200 -0.321 0.000 1.217 93 S HN 0.415 nan 8.310 nan 0.000 0.526 94 G N 0.516 109.337 108.800 0.034 0.000 2.544 94 G HA2 0.454 4.414 3.960 0.001 0.000 0.242 94 G HA3 0.454 4.414 3.960 0.001 0.000 0.242 94 G C 0.307 175.358 174.900 0.253 0.000 1.247 94 G CA -0.113 45.053 45.100 0.110 0.000 0.840 94 G HN 0.615 nan 8.290 nan 0.000 0.578 95 I N 0.013 120.697 120.570 0.190 0.000 3.570 95 I HA 0.092 4.262 4.170 0.001 0.000 0.270 95 I C 1.971 178.186 176.117 0.164 0.000 1.162 95 I CA -0.097 61.322 61.300 0.197 0.000 1.413 95 I CB -0.160 37.900 38.000 0.101 0.000 1.437 95 I HN 0.597 nan 8.210 nan 0.000 0.457 96 Y N 2.257 122.471 120.300 -0.145 0.000 2.089 96 Y HA 0.014 4.565 4.550 0.001 0.000 0.282 96 Y C 0.855 176.639 175.900 -0.193 0.000 1.139 96 Y CA 1.187 59.027 58.100 -0.433 0.000 1.123 96 Y CB 0.128 38.228 38.460 -0.600 0.000 0.980 96 Y HN -0.226 nan 8.280 nan 0.000 0.493 97 V N 2.279 122.136 119.914 -0.096 0.000 2.409 97 V HA 0.213 4.333 4.120 0.001 0.000 0.291 97 V C -1.239 174.852 176.094 -0.006 0.000 1.020 97 V CA -0.934 61.295 62.300 -0.119 0.000 0.848 97 V CB 1.318 33.085 31.823 -0.093 0.000 0.990 97 V HN 0.158 nan 8.190 nan 0.000 0.430 98 D N 5.517 125.936 120.400 0.032 0.000 2.373 98 D HA 0.458 5.098 4.640 0.001 0.000 0.227 98 D C -0.376 175.938 176.300 0.024 0.000 1.091 98 D CA -0.093 53.945 54.000 0.063 0.000 0.840 98 D CB 1.023 41.919 40.800 0.160 0.000 1.060 98 D HN 0.455 nan 8.370 nan 0.000 0.502 99 L N 3.743 124.944 121.223 -0.036 0.000 2.669 99 L HA 0.358 4.698 4.340 0.001 0.000 0.273 99 L C 1.431 178.211 176.870 -0.150 0.000 1.441 99 L CA -0.516 54.297 54.840 -0.045 0.000 0.745 99 L CB 1.536 43.592 42.059 -0.005 0.000 1.044 99 L HN 0.531 nan 8.230 nan 0.000 0.523 100 G N -0.562 108.077 108.800 -0.268 0.000 2.712 100 G HA2 0.057 4.017 3.960 0.001 0.000 0.212 100 G HA3 0.057 4.017 3.960 0.001 0.000 0.212 100 G C 0.524 175.075 174.900 -0.581 0.000 1.142 100 G CA 0.346 45.095 45.100 -0.586 0.000 0.789 100 G HN 0.365 nan 8.290 nan 0.000 0.535 101 Q N -0.582 119.049 119.800 -0.280 0.000 2.572 101 Q HA 0.460 4.801 4.340 0.001 0.000 0.284 101 Q C -1.529 174.469 176.000 -0.003 0.000 1.091 101 Q CA -0.827 54.884 55.803 -0.153 0.000 0.840 101 Q CB 1.973 30.547 28.738 -0.273 0.000 1.433 101 Q HN 0.067 nan 8.270 nan 0.000 0.471 102 D N 0.870 121.288 120.400 0.030 0.000 2.934 102 D HA 0.391 5.031 4.640 0.001 0.000 0.230 102 D C -1.168 175.173 176.300 0.067 0.000 1.204 102 D CA -0.500 53.565 54.000 0.109 0.000 0.873 102 D CB 1.759 42.649 40.800 0.151 0.000 1.645 102 D HN 0.177 nan 8.370 nan 0.000 0.502 103 K N 1.317 121.809 120.400 0.153 0.000 2.501 103 K HA 0.280 4.601 4.320 0.001 0.000 0.252 103 K C -0.733 176.008 176.600 0.235 0.000 0.934 103 K CA -0.652 55.733 56.287 0.164 0.000 0.797 103 K CB 3.148 35.751 32.500 0.172 0.000 1.270 103 K HN 0.427 nan 8.250 nan 0.000 0.431 104 E N 2.098 122.383 120.200 0.142 0.000 2.249 104 E HA 0.379 4.730 4.350 0.001 0.000 0.280 104 E C -1.136 175.581 176.600 0.196 0.000 1.016 104 E CA -0.657 55.828 56.400 0.140 0.000 0.830 104 E CB 1.213 30.943 29.700 0.051 0.000 1.081 104 E HN 0.205 nan 8.360 nan 0.000 0.395 105 V N 4.508 124.601 119.914 0.297 0.000 2.569 105 V HA 0.111 4.231 4.120 0.001 0.000 0.301 105 V C -0.750 175.526 176.094 0.303 0.000 1.044 105 V CA -0.842 61.635 62.300 0.295 0.000 0.874 105 V CB 1.821 33.849 31.823 0.341 0.000 1.002 105 V HN 0.884 nan 8.190 nan 0.000 0.424 106 D N 4.010 124.524 120.400 0.190 0.000 2.701 106 D HA -0.194 4.446 4.640 0.001 0.000 0.235 106 D C 1.329 177.699 176.300 0.116 0.000 1.155 106 D CA 1.915 56.001 54.000 0.143 0.000 0.649 106 D CB -0.989 39.904 40.800 0.154 0.000 1.050 106 D HN 1.551 nan 8.370 nan 0.000 0.425 107 G N -1.480 107.372 108.800 0.088 0.000 2.179 107 G HA2 -0.305 3.656 3.960 0.001 0.000 0.260 107 G HA3 -0.305 3.656 3.960 0.001 0.000 0.260 107 G C 0.409 175.314 174.900 0.009 0.000 0.977 107 G CA 0.626 45.751 45.100 0.041 0.000 0.641 107 G HN 0.547 nan 8.290 nan 0.000 0.533 108 T N 0.771 115.336 114.554 0.018 0.000 2.807 108 T HA 0.568 4.919 4.350 0.001 0.000 0.279 108 T C -0.325 174.186 174.700 -0.315 0.000 0.993 108 T CA -0.524 61.479 62.100 -0.163 0.000 0.970 108 T CB 2.166 70.910 68.868 -0.206 0.000 0.950 108 T HN 0.373 nan 8.240 nan 0.000 0.441 109 L N 4.775 125.808 121.223 -0.317 0.000 2.315 109 L HA 0.408 4.749 4.340 0.001 0.000 0.283 109 L C -1.272 175.434 176.870 -0.273 0.000 1.089 109 L CA -0.067 54.640 54.840 -0.222 0.000 0.833 109 L CB -0.583 41.354 42.059 -0.202 0.000 1.170 109 L HN 0.587 nan 8.230 nan 0.000 0.442 110 Y N 4.003 124.426 120.300 0.205 0.000 2.487 110 Y HA 0.585 5.136 4.550 0.001 0.000 0.337 110 Y C 0.409 176.494 175.900 0.308 0.000 1.076 110 Y CA -0.941 57.329 58.100 0.283 0.000 1.115 110 Y CB 1.333 39.961 38.460 0.279 0.000 1.235 110 Y HN 0.407 nan 8.280 nan 0.000 0.468 111 R N 1.451 122.225 120.500 0.458 0.000 2.459 111 R HA 0.314 4.654 4.340 0.001 0.000 0.281 111 R C -0.723 175.730 176.300 0.256 0.000 1.050 111 R CA -0.639 55.633 56.100 0.287 0.000 1.055 111 R CB 1.135 31.553 30.300 0.197 0.000 1.045 111 R HN 0.677 nan 8.270 nan 0.000 0.495 112 E N 3.084 123.294 120.200 0.018 0.000 2.275 112 E HA 0.332 4.682 4.350 0.001 0.000 0.270 112 E C -2.603 173.897 176.600 -0.166 0.000 0.882 112 E CA -2.458 53.784 56.400 -0.263 0.000 0.758 112 E CB 2.265 31.640 29.700 -0.542 0.000 1.195 112 E HN 0.211 nan 8.360 nan 0.000 0.419 113 P HA 0.106 nan 4.420 nan 0.000 0.268 113 P C -0.691 176.605 177.300 -0.007 0.000 1.205 113 P CA 0.292 63.380 63.100 -0.020 0.000 0.771 113 P CB 1.218 32.961 31.700 0.072 0.000 0.858 114 A N 2.490 125.275 122.820 -0.059 0.000 2.606 114 A HA 0.416 4.737 4.320 0.001 0.000 0.230 114 A C 1.026 178.535 177.584 -0.124 0.000 1.279 114 A CA 0.314 52.241 52.037 -0.183 0.000 1.010 114 A CB -0.335 18.447 19.000 -0.362 0.000 1.271 114 A HN 0.575 nan 8.150 nan 0.000 0.584 115 G N -0.163 108.562 108.800 -0.124 0.000 2.442 115 G HA2 0.418 4.378 3.960 0.001 0.000 0.249 115 G HA3 0.418 4.378 3.960 0.001 0.000 0.249 115 G C 0.391 175.274 174.900 -0.028 0.000 1.263 115 G CA -0.256 44.613 45.100 -0.386 0.000 0.846 115 G HN 0.085 nan 8.290 nan 0.000 0.555 116 L N 1.098 122.315 121.223 -0.009 0.000 2.492 116 L HA 0.194 4.535 4.340 0.001 0.000 0.223 116 L C 1.088 178.164 176.870 0.343 0.000 1.132 116 L CA 0.084 55.038 54.840 0.189 0.000 0.850 116 L CB -0.423 41.716 42.059 0.133 0.000 0.966 116 L HN 0.389 nan 8.230 nan 0.000 0.454 117 c N 0.608 119.569 118.600 0.601 0.000 2.391 117 c HA 0.523 5.094 4.570 0.001 0.000 0.339 117 c C -2.048 172.210 174.090 0.281 0.000 1.205 117 c CA -1.363 55.218 56.329 0.420 0.000 1.937 117 c CB 1.448 44.160 42.510 0.338 0.000 2.341 117 c HN 0.129 nan 8.230 nan 0.000 0.516 118 P HA 0.285 nan 4.420 nan 0.000 0.275 118 P C -1.068 176.298 177.300 0.109 0.000 1.228 118 P CA 0.077 63.190 63.100 0.021 0.000 0.786 118 P CB 0.514 32.074 31.700 -0.233 0.000 0.927 119 I N 2.520 123.118 120.570 0.046 0.000 2.371 119 I HA 0.199 4.370 4.170 0.001 0.000 0.282 119 I C -0.237 175.951 176.117 0.118 0.000 1.031 119 I CA -1.044 60.336 61.300 0.133 0.000 1.180 119 I CB -0.257 37.798 38.000 0.092 0.000 1.336 119 I HN 0.323 nan 8.210 nan 0.000 0.467 120 W N 5.256 126.627 121.300 0.118 0.000 2.345 120 W HA 0.510 5.171 4.660 0.001 0.000 0.308 120 W C 1.412 178.059 176.519 0.213 0.000 1.273 120 W CA 0.784 58.248 57.345 0.199 0.000 1.243 120 W CB 0.922 30.543 29.460 0.268 0.000 1.260 120 W HN 0.864 nan 8.180 nan 0.000 0.509 121 G N 2.259 111.273 108.800 0.358 0.000 2.195 121 G HA2 -0.339 3.622 3.960 0.001 0.000 0.246 121 G HA3 -0.339 3.622 3.960 0.001 0.000 0.246 121 G C 0.564 175.526 174.900 0.104 0.000 0.984 121 G CA 0.033 45.350 45.100 0.361 0.000 0.633 121 G HN 0.449 nan 8.290 nan 0.000 0.525 122 K N 1.283 121.597 120.400 -0.142 0.000 2.447 122 K HA 0.422 4.743 4.320 0.001 0.000 0.281 122 K C 0.457 176.971 176.600 -0.144 0.000 1.031 122 K CA 0.277 56.330 56.287 -0.391 0.000 1.019 122 K CB -0.089 32.119 32.500 -0.486 0.000 0.918 122 K HN 0.789 nan 8.250 nan 0.000 0.476 123 H N 1.524 120.376 119.070 -0.363 0.000 2.985 123 H HA 0.470 5.027 4.556 0.001 0.000 0.360 123 H C -0.989 173.819 175.328 -0.866 0.000 1.221 123 H CA -1.235 54.450 56.048 -0.605 0.000 1.121 123 H CB 0.878 30.414 29.762 -0.377 0.000 1.854 123 H HN 0.190 nan 8.280 nan 0.000 0.551 124 I N 1.641 121.290 120.570 -1.536 0.000 2.330 124 I HA 0.179 4.350 4.170 0.001 0.000 0.289 124 I C 0.244 175.997 176.117 -0.607 0.000 1.001 124 I CA -0.334 60.419 61.300 -0.912 0.000 1.193 124 I CB 0.978 38.514 38.000 -0.773 0.000 1.345 124 I HN 0.797 nan 8.210 nan 0.000 0.461 125 E N 5.968 126.018 120.200 -0.250 0.000 2.289 125 E HA 0.355 4.706 4.350 0.001 0.000 0.278 125 E C -1.303 175.332 176.600 0.058 0.000 1.032 125 E CA -0.621 55.745 56.400 -0.056 0.000 0.854 125 E CB 1.070 30.770 29.700 0.001 0.000 1.046 125 E HN 0.274 nan 8.360 nan 0.000 0.409 126 L N 3.244 124.505 121.223 0.063 0.000 2.358 126 L HA 0.258 4.599 4.340 0.001 0.000 0.268 126 L C 0.143 177.100 176.870 0.146 0.000 1.032 126 L CA -0.164 54.776 54.840 0.168 0.000 0.805 126 L CB 1.503 43.531 42.059 -0.052 0.000 1.253 126 L HN 0.646 nan 8.230 nan 0.000 0.452 127 Q N 1.042 120.981 119.800 0.232 0.000 2.470 127 Q HA 0.303 4.643 4.340 0.001 0.000 0.389 127 Q C -0.763 175.288 176.000 0.085 0.000 0.888 127 Q CA -0.218 55.671 55.803 0.143 0.000 1.106 127 Q CB 0.933 29.768 28.738 0.162 0.000 1.368 127 Q HN 0.570 nan 8.270 nan 0.000 0.403 128 Q N 1.232 121.000 119.800 -0.053 0.000 2.368 128 Q HA 0.223 4.563 4.340 0.001 0.000 0.237 128 Q C -2.261 173.575 176.000 -0.274 0.000 0.987 128 Q CA -1.874 53.789 55.803 -0.233 0.000 0.896 128 Q CB 0.168 28.735 28.738 -0.285 0.000 1.241 128 Q HN 0.099 nan 8.270 nan 0.000 0.485 129 P HA -0.132 nan 4.420 nan 0.000 0.267 129 P C -0.806 176.419 177.300 -0.125 0.000 1.201 129 P CA 0.375 63.302 63.100 -0.289 0.000 0.775 129 P CB 0.398 31.888 31.700 -0.350 0.000 0.854 130 D N 2.752 123.134 120.400 -0.030 0.000 2.994 130 D HA 0.101 4.742 4.640 0.001 0.000 0.240 130 D C 0.621 176.958 176.300 0.060 0.000 1.195 130 D CA 0.321 54.335 54.000 0.023 0.000 0.957 130 D CB -0.284 40.527 40.800 0.017 0.000 1.105 130 D HN 0.395 nan 8.370 nan 0.000 0.477 131 R N -1.938 118.633 120.500 0.119 0.000 2.733 131 R HA 0.594 4.934 4.340 0.001 0.000 0.272 131 R C -3.215 173.209 176.300 0.207 0.000 1.029 131 R CA -1.721 54.461 56.100 0.137 0.000 0.888 131 R CB 0.256 30.630 30.300 0.123 0.000 1.251 131 R HN -0.286 nan 8.270 nan 0.000 0.464 132 P HA 0.080 nan 4.420 nan 0.000 0.267 132 P C -1.955 175.382 177.300 0.062 0.000 1.200 132 P CA -0.955 62.185 63.100 0.068 0.000 0.772 132 P CB 0.325 32.045 31.700 0.032 0.000 0.855 133 P HA 0.090 nan 4.420 nan 0.000 0.253 133 P C -0.868 176.266 177.300 -0.276 0.000 1.459 133 P CA 0.077 63.048 63.100 -0.214 0.000 0.908 133 P CB -0.085 31.447 31.700 -0.279 0.000 1.470 134 Y N 0.442 120.749 120.300 0.012 0.000 2.327 134 Y HA 0.264 4.815 4.550 0.001 0.000 0.336 134 Y C 1.828 177.717 175.900 -0.018 0.000 1.035 134 Y CA -0.575 57.520 58.100 -0.007 0.000 1.165 134 Y CB 0.932 39.386 38.460 -0.011 0.000 1.181 134 Y HN -0.251 nan 8.280 nan 0.000 0.494 135 R N 1.178 121.733 120.500 0.091 0.000 2.210 135 R HA -0.010 4.330 4.340 0.001 0.000 0.203 135 R C -0.036 176.286 176.300 0.038 0.000 1.010 135 R CA 0.168 56.297 56.100 0.047 0.000 1.008 135 R CB -0.374 29.934 30.300 0.015 0.000 0.923 135 R HN 0.800 nan 8.270 nan 0.000 0.469 136 N N 2.109 120.825 118.700 0.026 0.000 2.705 136 N HA -0.212 4.528 4.740 0.001 0.000 0.255 136 N C -0.774 174.735 175.510 -0.000 0.000 1.008 136 N CA 0.745 53.786 53.050 -0.015 0.000 0.742 136 N CB -1.041 37.448 38.487 0.003 0.000 0.906 136 N HN 0.274 nan 8.380 nan 0.000 0.541 137 N N 0.258 118.957 118.700 -0.001 0.000 2.571 137 N HA 0.117 4.857 4.740 0.001 0.000 0.286 137 N C 0.668 176.197 175.510 0.033 0.000 1.138 137 N CA -0.787 52.287 53.050 0.040 0.000 0.859 137 N CB 0.253 38.745 38.487 0.009 0.000 1.414 137 N HN 0.169 nan 8.380 nan 0.000 0.529 138 F N 2.496 122.286 119.950 -0.267 0.000 2.494 138 F HA 0.111 4.639 4.527 0.001 0.000 0.298 138 F C 0.517 176.183 175.800 -0.223 0.000 1.106 138 F CA 0.353 58.083 58.000 -0.450 0.000 1.452 138 F CB 0.094 38.598 39.000 -0.826 0.000 1.085 138 F HN 0.325 nan 8.300 nan 0.000 0.569 139 L N 0.259 121.142 121.223 -0.568 0.000 2.554 139 L HA 0.075 4.415 4.340 0.001 0.000 0.226 139 L C 1.002 177.745 176.870 -0.212 0.000 1.137 139 L CA 0.055 54.534 54.840 -0.602 0.000 0.863 139 L CB -0.604 41.018 42.059 -0.729 0.000 0.985 139 L HN 0.075 nan 8.230 nan 0.000 0.451 140 E N 0.811 120.950 120.200 -0.102 0.000 2.408 140 E HA 0.023 4.374 4.350 0.001 0.000 0.259 140 E C -0.476 176.134 176.600 0.017 0.000 1.110 140 E CA -0.089 56.299 56.400 -0.020 0.000 0.929 140 E CB 0.543 30.244 29.700 0.002 0.000 0.971 140 E HN -0.015 nan 8.360 nan 0.000 0.438 141 D N 0.695 121.102 120.400 0.012 0.000 2.488 141 D HA 0.005 4.645 4.640 0.001 0.000 0.238 141 D C -0.045 176.265 176.300 0.017 0.000 1.138 141 D CA -0.023 53.972 54.000 -0.008 0.000 0.873 141 D CB 0.462 41.245 40.800 -0.028 0.000 1.183 141 D HN 0.153 nan 8.370 nan 0.000 0.458 142 V N 1.726 121.625 119.914 -0.025 0.000 2.752 142 V HA 0.126 4.247 4.120 0.001 0.000 0.306 142 V C -2.037 174.023 176.094 -0.056 0.000 1.099 142 V CA -1.141 61.127 62.300 -0.052 0.000 1.240 142 V CB -0.238 31.367 31.823 -0.363 0.000 0.887 142 V HN 0.450 nan 8.190 nan 0.000 0.499 143 P HA 0.197 nan 4.420 nan 0.000 0.275 143 P C 0.090 177.422 177.300 0.052 0.000 1.228 143 P CA -0.119 63.022 63.100 0.068 0.000 0.786 143 P CB 0.841 32.621 31.700 0.134 0.000 0.927 144 T N 1.524 116.107 114.554 0.049 0.000 2.900 144 T HA 0.007 4.358 4.350 0.001 0.000 0.307 144 T C 1.524 176.302 174.700 0.130 0.000 1.065 144 T CA 0.081 62.218 62.100 0.061 0.000 1.105 144 T CB 0.135 69.025 68.868 0.036 0.000 0.979 144 T HN 0.371 nan 8.240 nan 0.000 0.544 145 E N 1.514 121.794 120.200 0.134 0.000 2.097 145 E HA -0.188 4.163 4.350 0.001 0.000 0.196 145 E C 2.136 178.814 176.600 0.130 0.000 1.000 145 E CA 1.325 57.825 56.400 0.166 0.000 0.804 145 E CB 0.028 29.800 29.700 0.122 0.000 0.740 145 E HN 0.468 nan 8.360 nan 0.000 0.454 146 K N 0.831 121.278 120.400 0.077 0.000 2.057 146 K HA -0.213 4.107 4.320 0.001 0.000 0.207 146 K C 1.915 178.545 176.600 0.050 0.000 1.049 146 K CA 1.457 57.771 56.287 0.044 0.000 0.931 146 K CB 0.019 32.533 32.500 0.025 0.000 0.714 146 K HN 0.147 nan 8.250 nan 0.000 0.440 147 E N -0.737 119.506 120.200 0.073 0.000 2.077 147 E HA -0.225 4.126 4.350 0.001 0.000 0.193 147 E C 1.835 178.502 176.600 0.112 0.000 0.989 147 E CA 1.409 57.848 56.400 0.064 0.000 0.800 147 E CB -0.193 29.539 29.700 0.053 0.000 0.746 147 E HN 0.428 nan 8.360 nan 0.000 0.452 148 Y N 1.615 121.923 120.300 0.013 0.000 2.263 148 Y HA -0.165 4.385 4.550 0.001 0.000 0.292 148 Y C 1.901 177.810 175.900 0.015 0.000 1.130 148 Y CA 1.092 59.204 58.100 0.020 0.000 1.179 148 Y CB 0.246 38.729 38.460 0.039 0.000 0.998 148 Y HN -0.139 nan 8.280 nan 0.000 0.532 149 K N 0.104 120.426 120.400 -0.129 0.000 2.103 149 K HA -0.247 4.074 4.320 0.001 0.000 0.207 149 K C 1.993 178.522 176.600 -0.119 0.000 1.048 149 K CA 1.937 58.110 56.287 -0.189 0.000 0.930 149 K CB -0.182 32.263 32.500 -0.093 0.000 0.716 149 K HN 0.513 nan 8.250 nan 0.000 0.444 150 Q N 0.009 119.776 119.800 -0.055 0.000 2.137 150 Q HA -0.077 4.264 4.340 0.001 0.000 0.198 150 Q C 2.233 178.215 176.000 -0.031 0.000 0.960 150 Q CA 1.580 57.361 55.803 -0.037 0.000 0.847 150 Q CB 0.203 28.927 28.738 -0.023 0.000 0.915 150 Q HN 0.341 nan 8.270 nan 0.000 0.448 151 S N -0.874 114.815 115.700 -0.019 0.000 2.425 151 S HA 0.198 4.669 4.470 0.001 0.000 0.225 151 S C 1.139 175.781 174.600 0.069 0.000 1.024 151 S CA 0.307 58.508 58.200 0.001 0.000 0.951 151 S CB -0.133 63.039 63.200 -0.046 0.000 0.796 151 S HN 0.499 nan 8.310 nan 0.000 0.498 152 G N 1.347 110.158 108.800 0.019 0.000 2.725 152 G HA2 -0.208 3.753 3.960 0.001 0.000 0.220 152 G HA3 -0.208 3.753 3.960 0.001 0.000 0.220 152 G C -0.802 174.218 174.900 0.200 0.000 1.357 152 G CA -0.388 44.737 45.100 0.041 0.000 0.866 152 G HN 0.643 nan 8.290 nan 0.000 0.548 153 N N 1.977 120.802 118.700 0.208 0.000 2.530 153 N HA 0.591 5.332 4.740 0.001 0.000 0.277 153 N C -1.901 173.776 175.510 0.279 0.000 1.168 153 N CA -0.719 52.511 53.050 0.299 0.000 0.979 153 N CB 1.468 40.084 38.487 0.215 0.000 1.141 153 N HN 0.560 nan 8.380 nan 0.000 0.459 154 P HA 0.196 nan 4.420 nan 0.000 0.287 154 P C -0.569 176.963 177.300 0.386 0.000 1.296 154 P CA -0.538 62.735 63.100 0.287 0.000 0.811 154 P CB 0.899 32.758 31.700 0.264 0.000 1.211 155 L N 1.247 122.526 121.223 0.092 0.000 2.593 155 L HA 0.061 4.402 4.340 0.001 0.000 0.287 155 L C -1.482 175.636 176.870 0.413 0.000 1.243 155 L CA -0.726 54.115 54.840 0.002 0.000 0.890 155 L CB -0.527 41.252 42.059 -0.468 0.000 1.134 155 L HN 0.378 nan 8.230 nan 0.000 0.502 156 P HA 0.461 nan 4.420 nan 0.000 0.310 156 P C 0.061 177.456 177.300 0.158 0.000 1.309 156 P CA 0.109 63.294 63.100 0.143 0.000 0.769 156 P CB 1.323 32.871 31.700 -0.254 0.000 1.327 157 G N -1.653 107.192 108.800 0.076 0.000 2.642 157 G HA2 0.177 4.138 3.960 0.001 0.000 0.231 157 G HA3 0.177 4.138 3.960 0.001 0.000 0.231 157 G C -0.055 174.940 174.900 0.158 0.000 1.338 157 G CA -0.200 44.958 45.100 0.098 0.000 0.883 157 G HN 0.825 nan 8.290 nan 0.000 0.570 158 G N -3.194 105.732 108.800 0.210 0.000 3.247 158 G HA2 0.664 4.624 3.960 0.001 0.000 0.199 158 G HA3 0.664 4.624 3.960 0.001 0.000 0.199 158 G C -0.114 175.133 174.900 0.578 0.000 1.172 158 G CA 0.422 45.696 45.100 0.290 0.000 0.844 158 G HN 0.699 nan 8.290 nan 0.000 0.619 159 F N 0.730 120.772 119.950 0.153 0.000 2.706 159 F HA 0.385 4.913 4.527 0.001 0.000 0.308 159 F C 1.137 176.970 175.800 0.054 0.000 1.095 159 F CA -1.296 56.812 58.000 0.180 0.000 1.244 159 F CB -0.178 38.954 39.000 0.220 0.000 1.063 159 F HN 0.212 nan 8.300 nan 0.000 0.582 160 N N 1.894 120.688 118.700 0.156 0.000 2.483 160 N HA -0.019 4.721 4.740 0.001 0.000 0.264 160 N C -0.273 175.178 175.510 -0.098 0.000 1.197 160 N CA -0.147 52.925 53.050 0.037 0.000 0.927 160 N CB 0.864 39.383 38.487 0.052 0.000 1.065 160 N HN 0.092 nan 8.380 nan 0.000 0.461 161 L N 4.149 125.257 121.223 -0.192 0.000 2.601 161 L HA -0.073 4.268 4.340 0.001 0.000 0.277 161 L C 1.047 177.676 176.870 -0.401 0.000 1.219 161 L CA 0.336 54.891 54.840 -0.475 0.000 0.915 161 L CB 0.177 41.931 42.059 -0.508 0.000 1.160 161 L HN 0.668 nan 8.230 nan 0.000 0.494 162 N N 3.343 121.721 118.700 -0.537 0.000 2.203 162 N HA 0.039 4.779 4.740 0.001 0.000 0.207 162 N C -0.336 175.163 175.510 -0.019 0.000 1.130 162 N CA -0.306 52.613 53.050 -0.218 0.000 0.861 162 N CB -0.112 38.273 38.487 -0.170 0.000 1.005 162 N HN 0.268 nan 8.380 nan 0.000 0.507 163 F N 1.814 121.667 119.950 -0.163 0.000 2.563 163 F HA 0.160 4.688 4.527 0.001 0.000 0.363 163 F C 1.167 176.938 175.800 -0.049 0.000 1.123 163 F CA -1.601 56.331 58.000 -0.113 0.000 1.307 163 F CB 0.272 39.209 39.000 -0.105 0.000 1.115 163 F HN -0.088 nan 8.300 nan 0.000 0.592 164 V N -0.303 119.708 119.914 0.161 0.000 2.547 164 V HA 0.565 4.686 4.120 0.001 0.000 0.299 164 V C 0.247 176.378 176.094 0.063 0.000 1.040 164 V CA -0.869 61.486 62.300 0.090 0.000 0.913 164 V CB 1.080 32.930 31.823 0.046 0.000 0.992 164 V HN 0.714 nan 8.190 nan 0.000 0.449 165 T N 5.670 120.266 114.554 0.070 0.000 2.855 165 T HA 0.160 4.510 4.350 0.001 0.000 0.322 165 T C -1.509 173.204 174.700 0.021 0.000 1.088 165 T CA 0.266 62.395 62.100 0.049 0.000 1.104 165 T CB 0.696 69.605 68.868 0.069 0.000 0.996 165 T HN 0.773 nan 8.240 nan 0.000 0.549 166 P HA -0.058 nan 4.420 nan 0.000 0.219 166 P C 1.639 178.942 177.300 0.006 0.000 1.146 166 P CA 0.692 63.791 63.100 -0.001 0.000 0.808 166 P CB 0.091 31.789 31.700 -0.003 0.000 0.779 167 S N -1.497 114.213 115.700 0.016 0.000 2.447 167 S HA 0.062 4.532 4.470 0.001 0.000 0.233 167 S C 1.482 176.093 174.600 0.018 0.000 1.006 167 S CA 1.149 59.360 58.200 0.019 0.000 0.957 167 S CB -1.185 62.032 63.200 0.028 0.000 0.773 167 S HN 0.303 nan 8.310 nan 0.000 0.507 168 G N 0.669 109.482 108.800 0.022 0.000 2.142 168 G HA2 -0.202 3.759 3.960 0.001 0.000 0.225 168 G HA3 -0.202 3.759 3.960 0.001 0.000 0.225 168 G C -0.205 174.714 174.900 0.031 0.000 1.015 168 G CA 0.138 45.251 45.100 0.021 0.000 0.716 168 G HN 0.562 nan 8.290 nan 0.000 0.508 169 Q N -0.325 119.506 119.800 0.051 0.000 2.256 169 Q HA 0.504 4.844 4.340 0.001 0.000 0.254 169 Q C 0.572 176.631 176.000 0.097 0.000 0.916 169 Q CA -0.759 55.087 55.803 0.071 0.000 0.932 169 Q CB 0.875 29.674 28.738 0.102 0.000 1.207 169 Q HN 0.377 nan 8.270 nan 0.000 0.426 170 R N 3.153 123.706 120.500 0.089 0.000 2.390 170 R HA 0.122 4.463 4.340 0.001 0.000 0.291 170 R C 0.968 177.394 176.300 0.210 0.000 1.070 170 R CA -0.019 56.144 56.100 0.104 0.000 1.014 170 R CB 0.386 30.713 30.300 0.045 0.000 1.007 170 R HN 0.648 nan 8.270 nan 0.000 0.466 171 I N 0.648 121.343 120.570 0.209 0.000 2.480 171 I HA 0.046 4.216 4.170 0.001 0.000 0.251 171 I C 0.481 176.810 176.117 0.353 0.000 1.124 171 I CA 1.003 62.483 61.300 0.300 0.000 1.444 171 I CB -0.609 37.493 38.000 0.171 0.000 1.098 171 I HN 0.560 nan 8.210 nan 0.000 0.428 172 S N 1.565 117.369 115.700 0.173 0.000 2.543 172 S HA 0.528 4.999 4.470 0.001 0.000 0.271 172 S C -2.869 171.725 174.600 -0.011 0.000 1.148 172 S CA -0.996 57.269 58.200 0.108 0.000 0.914 172 S CB 2.293 65.540 63.200 0.079 0.000 1.096 172 S HN -0.178 nan 8.310 nan 0.000 0.471 173 P HA 0.428 nan 4.420 nan 0.000 0.279 173 P C -1.299 175.955 177.300 -0.077 0.000 1.252 173 P CA -0.476 62.454 63.100 -0.284 0.000 0.811 173 P CB 0.456 31.748 31.700 -0.680 0.000 1.035 174 F N 2.248 122.069 119.950 -0.215 0.000 2.520 174 F HA 0.506 5.033 4.527 0.001 0.000 0.322 174 F C -2.401 173.254 175.800 -0.242 0.000 1.103 174 F CA -2.598 55.252 58.000 -0.249 0.000 0.926 174 F CB 2.281 41.001 39.000 -0.468 0.000 1.154 174 F HN 0.140 nan 8.300 nan 0.000 0.453 175 P HA 0.119 nan 4.420 nan 0.000 0.288 175 P C 0.233 177.448 177.300 -0.141 0.000 1.267 175 P CA -0.437 62.501 63.100 -0.269 0.000 0.815 175 P CB 1.501 33.012 31.700 -0.315 0.000 0.989 176 M N 2.852 122.440 119.600 -0.020 0.000 2.149 176 M HA -0.173 4.308 4.480 0.001 0.000 0.261 176 M C 1.532 177.824 176.300 -0.014 0.000 1.064 176 M CA 1.921 57.231 55.300 0.016 0.000 1.102 176 M CB -1.219 31.441 32.600 0.100 0.000 1.369 176 M HN 0.356 nan 8.290 nan 0.000 0.408 177 E N -0.424 119.751 120.200 -0.041 0.000 2.118 177 E HA -0.209 4.141 4.350 0.001 0.000 0.195 177 E C 2.065 178.641 176.600 -0.040 0.000 0.992 177 E CA 1.465 57.842 56.400 -0.039 0.000 0.804 177 E CB -0.493 29.176 29.700 -0.052 0.000 0.741 177 E HN 0.517 nan 8.360 nan 0.000 0.458 178 L N 0.635 121.811 121.223 -0.080 0.000 2.141 178 L HA -0.148 4.192 4.340 0.001 0.000 0.209 178 L C 2.380 179.311 176.870 0.102 0.000 1.094 178 L CA 0.735 55.561 54.840 -0.024 0.000 0.763 178 L CB -0.273 41.666 42.059 -0.199 0.000 0.908 178 L HN 0.190 nan 8.230 nan 0.000 0.437 179 L N -0.457 120.824 121.223 0.097 0.000 2.072 179 L HA -0.108 4.233 4.340 0.001 0.000 0.205 179 L C 1.640 178.516 176.870 0.011 0.000 1.079 179 L CA 0.472 55.332 54.840 0.033 0.000 0.752 179 L CB -0.544 41.492 42.059 -0.039 0.000 0.906 179 L HN 0.378 nan 8.230 nan 0.000 0.436 183 S N 1.642 117.353 115.700 0.017 0.000 2.528 183 S HA 0.069 4.539 4.470 0.001 0.000 0.219 183 S C 1.225 175.834 174.600 0.016 0.000 0.985 183 S CA -0.047 58.162 58.200 0.014 0.000 0.914 183 S CB -0.013 63.194 63.200 0.012 0.000 0.776 183 S HN 0.555 nan 8.310 nan 0.000 0.526 184 N N 1.511 120.222 118.700 0.019 0.000 2.443 184 N HA -0.007 4.733 4.740 0.001 0.000 0.184 184 N C 0.008 175.531 175.510 0.022 0.000 1.037 184 N CA 0.710 53.773 53.050 0.020 0.000 0.896 184 N CB -0.029 38.472 38.487 0.023 0.000 0.959 184 N HN 0.298 nan 8.380 nan 0.000 0.442 185 I N 1.103 121.684 120.570 0.019 0.000 2.307 185 I HA 0.117 4.288 4.170 0.001 0.000 0.289 185 I C 0.978 177.101 176.117 0.010 0.000 1.021 185 I CA -0.138 61.171 61.300 0.016 0.000 1.224 185 I CB 1.581 39.586 38.000 0.008 0.000 1.376 185 I HN -0.213 nan 8.210 nan 0.000 0.470 186 K N 3.992 124.398 120.400 0.010 0.000 2.356 186 K HA 0.238 4.558 4.320 0.001 0.000 0.195 186 K C 0.934 177.535 176.600 0.002 0.000 1.037 186 K CA 0.117 56.407 56.287 0.005 0.000 1.014 186 K CB 0.316 32.818 32.500 0.004 0.000 0.815 186 K HN 0.709 nan 8.250 nan 0.000 0.507 187 A N 0.912 123.734 122.820 0.002 0.000 2.531 187 A HA 0.038 4.359 4.320 0.001 0.000 0.236 187 A C 1.137 178.728 177.584 0.012 0.000 1.062 187 A CA 0.550 52.593 52.037 0.009 0.000 0.760 187 A CB 0.169 19.182 19.000 0.022 0.000 0.995 187 A HN 0.341 nan 8.150 nan 0.000 0.501 188 S N 0.571 116.277 115.700 0.011 0.000 2.528 188 S HA 0.115 4.585 4.470 0.001 0.000 0.219 188 S C 0.732 175.353 174.600 0.035 0.000 0.985 188 S CA 0.689 58.896 58.200 0.012 0.000 0.914 188 S CB -0.570 62.626 63.200 -0.007 0.000 0.776 188 S HN 1.289 nan 8.310 nan 0.000 0.526 189 T N -1.301 113.295 114.554 0.069 0.000 2.932 189 T HA 0.501 4.852 4.350 0.001 0.000 0.289 189 T C -0.096 174.666 174.700 0.104 0.000 1.039 189 T CA -0.669 61.505 62.100 0.123 0.000 1.024 189 T CB 1.511 70.509 68.868 0.217 0.000 1.090 189 T HN -0.178 nan 8.240 nan 0.000 0.496 190 D N 0.361 120.831 120.400 0.117 0.000 2.104 190 D HA -0.099 4.542 4.640 0.001 0.000 0.194 190 D C 1.948 178.079 176.300 -0.282 0.000 0.994 190 D CA 0.911 54.893 54.000 -0.030 0.000 0.830 190 D CB -0.157 40.703 40.800 0.100 0.000 0.959 190 D HN 0.467 nan 8.370 nan 0.000 0.452 191 L N 0.505 121.700 121.223 -0.047 0.000 2.046 191 L HA -0.094 4.246 4.340 0.001 0.000 0.208 191 L C 2.230 178.954 176.870 -0.243 0.000 1.077 191 L CA 1.719 56.422 54.840 -0.229 0.000 0.747 191 L CB -0.604 41.498 42.059 0.072 0.000 0.896 191 L HN 0.096 nan 8.230 nan 0.000 0.432 192 G N -0.647 108.212 108.800 0.098 0.000 2.422 192 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 192 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 192 G C 1.619 176.477 174.900 -0.071 0.000 1.140 192 G CA 0.328 45.518 45.100 0.151 0.000 0.775 192 G HN 0.343 nan 8.290 nan 0.000 0.545 193 R N -0.629 119.803 120.500 -0.114 0.000 2.115 193 R HA -0.046 4.295 4.340 0.001 0.000 0.230 193 R C 2.576 178.756 176.300 -0.201 0.000 1.111 193 R CA 1.154 57.175 56.100 -0.131 0.000 0.976 193 R CB -0.703 29.530 30.300 -0.113 0.000 0.870 193 R HN 0.448 nan 8.270 nan 0.000 0.445 194 c N 0.370 118.747 118.600 -0.372 0.000 2.466 194 c HA 0.086 4.657 4.570 0.001 0.000 0.278 194 c C 2.885 176.608 174.090 -0.611 0.000 1.288 194 c CA 0.800 56.888 56.329 -0.402 0.000 1.722 194 c CB -0.833 41.367 42.510 -0.517 0.000 2.017 194 c HN 0.548 nan 8.230 nan 0.000 0.488 195 A N 0.161 122.467 122.820 -0.857 0.000 1.908 195 A HA -0.239 4.082 4.320 0.001 0.000 0.218 195 A C 2.204 179.566 177.584 -0.370 0.000 1.181 195 A CA 2.067 53.541 52.037 -0.938 0.000 0.627 195 A CB -0.961 17.697 19.000 -0.569 0.000 0.818 195 A HN 0.821 nan 8.150 nan 0.000 0.445 196 E N -1.421 118.660 120.200 -0.198 0.000 2.077 196 E HA -0.204 4.147 4.350 0.001 0.000 0.193 196 E C 1.778 178.385 176.600 0.011 0.000 0.989 196 E CA 1.227 57.602 56.400 -0.042 0.000 0.800 196 E CB -0.290 29.397 29.700 -0.022 0.000 0.746 196 E HN 0.537 nan 8.360 nan 0.000 0.452 197 F N 1.437 121.269 119.950 -0.197 0.000 2.091 197 F HA -0.245 4.282 4.527 0.001 0.000 0.299 197 F C 2.076 177.768 175.800 -0.179 0.000 1.103 197 F CA 1.832 59.704 58.000 -0.213 0.000 1.228 197 F CB -0.743 38.095 39.000 -0.269 0.000 0.984 197 F HN 0.114 nan 8.300 nan 0.000 0.477 198 A N -0.322 122.355 122.820 -0.237 0.000 1.877 198 A HA -0.230 4.090 4.320 0.001 0.000 0.216 198 A C 2.241 179.688 177.584 -0.229 0.000 1.186 198 A CA 1.577 53.471 52.037 -0.238 0.000 0.620 198 A CB -1.691 17.253 19.000 -0.094 0.000 0.822 198 A HN 0.526 nan 8.150 nan 0.000 0.443 199 F N 0.497 120.260 119.950 -0.311 0.000 2.216 199 F HA -0.123 4.404 4.527 0.001 0.000 0.300 199 F C 1.765 177.399 175.800 -0.277 0.000 1.085 199 F CA 1.863 59.663 58.000 -0.333 0.000 1.326 199 F CB 0.032 38.864 39.000 -0.281 0.000 1.027 199 F HN 0.105 nan 8.300 nan 0.000 0.497 200 K N -0.266 119.977 120.400 -0.261 0.000 2.458 200 K HA 0.092 4.413 4.320 0.001 0.000 0.194 200 K C -0.294 176.088 176.600 -0.364 0.000 1.024 200 K CA 0.255 56.361 56.287 -0.301 0.000 1.108 200 K CB 0.123 32.546 32.500 -0.130 0.000 0.846 200 K HN 0.041 nan 8.250 nan 0.000 0.518 201 T N 1.451 115.755 114.554 -0.417 0.000 2.815 201 T HA 0.338 4.688 4.350 0.001 0.000 0.289 201 T C -0.569 173.994 174.700 -0.229 0.000 1.000 201 T CA -0.788 61.108 62.100 -0.339 0.000 0.958 201 T CB 1.424 70.020 68.868 -0.453 0.000 0.944 201 T HN -0.037 nan 8.240 nan 0.000 0.442 202 V N 0.561 120.378 119.914 -0.161 0.000 2.864 202 V HA 0.990 5.111 4.120 0.001 0.000 0.314 202 V C 0.299 176.346 176.094 -0.079 0.000 1.073 202 V CA -1.692 60.483 62.300 -0.209 0.000 0.956 202 V CB 1.274 32.971 31.823 -0.211 0.000 1.023 202 V HN 0.976 nan 8.190 nan 0.000 0.435 203 A N 5.167 127.830 122.820 -0.261 0.000 2.531 203 A HA 0.556 4.877 4.320 0.001 0.000 0.236 203 A C 0.190 177.850 177.584 0.128 0.000 1.062 203 A CA 0.008 52.064 52.037 0.031 0.000 0.760 203 A CB -0.157 18.746 19.000 -0.162 0.000 0.995 203 A HN 0.847 nan 8.150 nan 0.000 0.501 204 M N 2.593 122.337 119.600 0.240 0.000 2.300 204 M HA 0.259 4.739 4.480 0.001 0.000 0.348 204 M C -0.087 176.312 176.300 0.164 0.000 1.151 204 M CA -1.025 54.361 55.300 0.143 0.000 1.046 204 M CB 1.097 33.757 32.600 0.100 0.000 1.647 204 M HN 0.881 nan 8.290 nan 0.000 0.451 205 D N 2.594 123.062 120.400 0.115 0.000 2.380 205 D HA 0.127 4.768 4.640 0.001 0.000 0.254 205 D C 0.730 177.085 176.300 0.091 0.000 1.288 205 D CA -0.206 53.866 54.000 0.121 0.000 1.008 205 D CB 0.982 41.837 40.800 0.091 0.000 1.099 205 D HN 0.339 nan 8.370 nan 0.000 0.537 206 K N -0.260 120.190 120.400 0.083 0.000 2.002 206 K HA -0.187 4.134 4.320 0.001 0.000 0.209 206 K C 1.829 178.445 176.600 0.027 0.000 1.048 206 K CA 1.436 57.754 56.287 0.051 0.000 0.930 206 K CB -0.746 31.784 32.500 0.050 0.000 0.714 206 K HN 0.714 nan 8.250 nan 0.000 0.438 207 N N 0.393 119.111 118.700 0.030 0.000 2.061 207 N HA -0.257 4.483 4.740 0.001 0.000 0.193 207 N C 0.919 176.435 175.510 0.009 0.000 1.030 207 N CA 1.597 54.657 53.050 0.017 0.000 0.856 207 N CB 0.069 38.569 38.487 0.020 0.000 1.023 207 N HN 0.181 nan 8.380 nan 0.000 0.424 208 N N -1.460 117.250 118.700 0.016 0.000 2.878 208 N HA -0.068 4.673 4.740 0.001 0.000 0.159 208 N C -1.358 174.161 175.510 0.014 0.000 1.226 208 N CA 0.049 53.104 53.050 0.008 0.000 1.742 208 N CB -0.840 37.643 38.487 -0.006 0.000 1.080 208 N HN 0.135 nan 8.380 nan 0.000 0.718 209 K N 1.526 121.939 120.400 0.022 0.000 2.144 209 K HA 0.665 4.985 4.320 0.001 0.000 0.270 209 K C 0.250 176.862 176.600 0.020 0.000 1.005 209 K CA 0.079 56.377 56.287 0.017 0.000 0.932 209 K CB 0.904 33.413 32.500 0.015 0.000 1.021 209 K HN 0.270 nan 8.250 nan 0.000 0.462 210 A N 1.988 124.810 122.820 0.004 0.000 2.540 210 A HA 0.216 4.537 4.320 0.001 0.000 0.239 210 A C 0.180 177.759 177.584 -0.009 0.000 1.061 210 A CA 0.500 52.531 52.037 -0.010 0.000 0.758 210 A CB -0.065 18.915 19.000 -0.033 0.000 0.991 210 A HN 0.617 nan 8.150 nan 0.000 0.502 211 T N 0.694 115.238 114.554 -0.018 0.000 2.905 211 T HA 0.443 4.794 4.350 0.001 0.000 0.283 211 T C 0.799 175.473 174.700 -0.043 0.000 1.031 211 T CA -0.454 61.642 62.100 -0.006 0.000 1.002 211 T CB 1.396 70.275 68.868 0.018 0.000 1.200 211 T HN 0.560 nan 8.240 nan 0.000 0.560 212 K N 0.012 120.399 120.400 -0.022 0.000 2.387 212 K HA 0.255 4.575 4.320 0.001 0.000 0.198 212 K C -0.600 175.958 176.600 -0.069 0.000 1.022 212 K CA -0.070 56.187 56.287 -0.049 0.000 1.128 212 K CB -0.017 32.475 32.500 -0.013 0.000 0.853 212 K HN 0.447 nan 8.250 nan 0.000 0.523 213 Y N 1.100 121.259 120.300 -0.236 0.000 2.327 213 Y HA 0.272 4.822 4.550 0.001 0.000 0.336 213 Y C -0.438 175.134 175.900 -0.547 0.000 1.035 213 Y CA -0.524 57.354 58.100 -0.369 0.000 1.165 213 Y CB 0.589 38.741 38.460 -0.512 0.000 1.181 213 Y HN -0.188 nan 8.280 nan 0.000 0.494 214 R N 5.630 125.772 120.500 -0.597 0.000 2.534 214 R HA 0.275 4.616 4.340 0.001 0.000 0.301 214 R C -1.499 174.496 176.300 -0.507 0.000 0.961 214 R CA -0.876 54.900 56.100 -0.541 0.000 0.871 214 R CB 1.491 31.485 30.300 -0.510 0.000 1.170 214 R HN 0.674 nan 8.270 nan 0.000 0.446 215 Y N 3.318 123.524 120.300 -0.158 0.000 2.336 215 Y HA 0.151 4.702 4.550 0.001 0.000 0.331 215 Y C -1.446 174.404 175.900 -0.083 0.000 1.211 215 Y CA -1.609 56.434 58.100 -0.095 0.000 1.346 215 Y CB 0.190 38.630 38.460 -0.035 0.000 1.271 215 Y HN 0.362 nan 8.280 nan 0.000 0.538 216 P HA 0.141 nan 4.420 nan 0.000 0.274 216 P C -1.107 176.163 177.300 -0.049 0.000 1.256 216 P CA -0.121 62.925 63.100 -0.090 0.000 0.795 216 P CB 0.814 32.359 31.700 -0.258 0.000 1.038 217 F N -1.878 117.907 119.950 -0.276 0.000 2.620 217 F HA 0.739 5.267 4.527 0.001 0.000 0.320 217 F C -1.520 174.161 175.800 -0.198 0.000 1.069 217 F CA -1.437 56.474 58.000 -0.148 0.000 0.953 217 F CB 1.097 40.063 39.000 -0.057 0.000 1.322 217 F HN -0.020 nan 8.300 nan 0.000 0.479 218 V N 2.349 122.324 119.914 0.101 0.000 2.531 218 V HA 0.242 4.363 4.120 0.001 0.000 0.301 218 V C -1.467 174.862 176.094 0.391 0.000 1.034 218 V CA -0.724 61.632 62.300 0.094 0.000 0.865 218 V CB 1.380 33.198 31.823 -0.009 0.000 0.995 218 V HN 0.772 nan 8.190 nan 0.000 0.424 219 Y N 4.091 124.532 120.300 0.235 0.000 2.383 219 Y HA 0.376 4.927 4.550 0.001 0.000 0.344 219 Y C 0.302 176.201 175.900 -0.002 0.000 0.986 219 Y CA -1.242 56.929 58.100 0.118 0.000 1.175 219 Y CB 0.850 39.334 38.460 0.040 0.000 1.152 219 Y HN 0.724 nan 8.280 nan 0.000 0.511 220 D N 3.737 123.944 120.400 -0.322 0.000 2.422 220 D HA 0.030 4.670 4.640 0.001 0.000 0.227 220 D C 0.784 176.597 176.300 -0.812 0.000 1.190 220 D CA 0.207 53.992 54.000 -0.359 0.000 0.905 220 D CB 0.771 41.529 40.800 -0.071 0.000 1.034 220 D HN 0.654 nan 8.370 nan 0.000 0.507 221 S N 3.297 118.468 115.700 -0.882 0.000 2.481 221 S HA -0.118 4.353 4.470 0.001 0.000 0.231 221 S C 1.658 175.968 174.600 -0.484 0.000 0.996 221 S CA 0.369 57.898 58.200 -1.117 0.000 0.942 221 S CB 0.155 62.526 63.200 -1.380 0.000 0.768 221 S HN 0.500 nan 8.310 nan 0.000 0.520 222 K N 1.697 121.975 120.400 -0.203 0.000 2.007 222 K HA 0.040 4.360 4.320 0.001 0.000 0.206 222 K C 1.755 178.271 176.600 -0.140 0.000 1.047 222 K CA 1.007 57.206 56.287 -0.145 0.000 0.937 222 K CB -0.123 32.228 32.500 -0.250 0.000 0.718 222 K HN 0.294 nan 8.250 nan 0.000 0.438 223 K N 0.394 120.712 120.400 -0.135 0.000 2.459 223 K HA 0.070 4.390 4.320 0.001 0.000 0.193 223 K C -0.137 176.398 176.600 -0.108 0.000 1.030 223 K CA 0.139 56.367 56.287 -0.099 0.000 1.026 223 K CB 0.188 32.653 32.500 -0.058 0.000 0.809 223 K HN 0.176 nan 8.250 nan 0.000 0.504 224 R N 0.669 121.053 120.500 -0.192 0.000 3.423 224 R HA -0.153 4.188 4.340 0.001 0.000 0.271 224 R C -1.007 175.300 176.300 0.012 0.000 1.093 224 R CA 0.357 56.401 56.100 -0.093 0.000 0.730 224 R CB -2.120 28.195 30.300 0.024 0.000 1.190 224 R HN 0.176 nan 8.270 nan 0.000 0.437 225 L N -0.415 120.759 121.223 -0.082 0.000 2.365 225 L HA 0.441 4.782 4.340 0.001 0.000 0.273 225 L C 0.208 177.139 176.870 0.101 0.000 1.000 225 L CA -0.957 53.873 54.840 -0.016 0.000 0.819 225 L CB 2.225 44.212 42.059 -0.121 0.000 1.284 225 L HN 0.140 nan 8.230 nan 0.000 0.418 226 c N 3.509 122.183 118.600 0.124 0.000 2.239 226 c HA 0.401 4.971 4.570 0.001 0.000 0.325 226 c C 0.040 174.192 174.090 0.103 0.000 1.231 226 c CA -0.396 56.074 56.329 0.235 0.000 1.652 226 c CB -0.736 41.872 42.510 0.164 0.000 2.284 226 c HN 0.623 nan 8.230 nan 0.000 0.499 227 H N 6.116 125.304 119.070 0.197 0.000 2.517 227 H HA 0.393 4.949 4.556 0.001 0.000 0.317 227 H C -0.109 175.307 175.328 0.148 0.000 1.080 227 H CA -0.271 55.845 56.048 0.113 0.000 1.301 227 H CB 1.256 31.011 29.762 -0.011 0.000 1.425 227 H HN 0.495 nan 8.280 nan 0.000 0.471 228 I N 5.220 125.902 120.570 0.187 0.000 2.321 228 I HA 0.129 4.300 4.170 0.001 0.000 0.291 228 I C 0.338 176.470 176.117 0.026 0.000 0.998 228 I CA -0.485 60.877 61.300 0.104 0.000 1.227 228 I CB 1.091 39.090 38.000 -0.002 0.000 1.368 228 I HN 0.338 nan 8.210 nan 0.000 0.466 229 L N 6.511 127.768 121.223 0.057 0.000 2.257 229 L HA 0.213 4.553 4.340 0.001 0.000 0.290 229 L C 0.958 177.839 176.870 0.018 0.000 1.044 229 L CA -0.598 54.292 54.840 0.084 0.000 0.810 229 L CB 0.809 42.989 42.059 0.203 0.000 1.193 229 L HN 0.532 nan 8.230 nan 0.000 0.425 230 Y N 3.948 124.085 120.300 -0.271 0.000 2.181 230 Y HA -0.085 4.466 4.550 0.001 0.000 0.288 230 Y C 1.058 177.078 175.900 0.199 0.000 1.146 230 Y CA 0.842 58.745 58.100 -0.327 0.000 1.164 230 Y CB 0.383 38.532 38.460 -0.519 0.000 0.982 230 Y HN 0.261 nan 8.280 nan 0.000 0.515 231 V N 2.309 122.314 119.914 0.150 0.000 2.427 231 V HA 0.032 4.152 4.120 0.001 0.000 0.268 231 V C 0.949 177.071 176.094 0.048 0.000 1.046 231 V CA 0.708 63.010 62.300 0.003 0.000 0.970 231 V CB 0.676 32.166 31.823 -0.555 0.000 1.001 231 V HN 0.458 nan 8.190 nan 0.000 0.476 232 S N 3.988 119.805 115.700 0.194 0.000 2.535 232 S HA 0.278 4.749 4.470 0.001 0.000 0.214 232 S C 0.648 175.337 174.600 0.147 0.000 0.980 232 S CA -0.276 58.047 58.200 0.204 0.000 0.907 232 S CB -0.053 63.271 63.200 0.207 0.000 0.790 232 S HN 0.579 nan 8.310 nan 0.000 0.510 233 M N 1.714 121.330 119.600 0.028 0.000 2.252 233 M HA 0.113 4.594 4.480 0.001 0.000 0.329 233 M C 0.968 177.335 176.300 0.112 0.000 1.101 233 M CA 0.619 55.915 55.300 -0.007 0.000 1.117 233 M CB 0.356 32.890 32.600 -0.110 0.000 1.563 233 M HN 0.263 nan 8.290 nan 0.000 0.445 234 Q N 1.228 121.129 119.800 0.168 0.000 2.288 234 Q HA 0.325 4.665 4.340 0.001 0.000 0.256 234 Q C -0.981 175.146 176.000 0.212 0.000 0.835 234 Q CA -0.012 55.899 55.803 0.179 0.000 0.958 234 Q CB 1.124 29.838 28.738 -0.040 0.000 1.125 234 Q HN 0.538 nan 8.270 nan 0.000 0.513 235 L N 0.640 121.883 121.223 0.034 0.000 2.470 235 L HA 0.620 4.960 4.340 0.001 0.000 0.268 235 L C -1.852 174.632 176.870 -0.643 0.000 0.964 235 L CA -0.342 54.360 54.840 -0.230 0.000 0.839 235 L CB 2.098 44.040 42.059 -0.196 0.000 1.276 235 L HN -0.001 nan 8.230 nan 0.000 0.403 236 M N 4.254 123.285 119.600 -0.949 0.000 2.238 236 M HA 0.528 5.009 4.480 0.001 0.000 0.278 236 M C -1.707 174.356 176.300 -0.394 0.000 1.040 236 M CA -0.253 54.572 55.300 -0.792 0.000 0.969 236 M CB 1.826 33.683 32.600 -1.239 0.000 1.694 236 M HN 0.636 nan 8.290 nan 0.000 0.472 237 E N 2.296 122.459 120.200 -0.062 0.000 2.416 237 E HA 0.782 5.133 4.350 0.001 0.000 0.273 237 E C -0.667 175.971 176.600 0.064 0.000 0.935 237 E CA -0.693 55.704 56.400 -0.005 0.000 0.784 237 E CB 2.335 32.039 29.700 0.007 0.000 1.301 237 E HN 0.960 nan 8.360 nan 0.000 0.454 238 G N 1.737 110.562 108.800 0.042 0.000 3.039 238 G HA2 -0.238 3.722 3.960 0.001 0.000 0.686 238 G HA3 -0.238 3.722 3.960 0.001 0.000 0.686 238 G C 0.446 175.364 174.900 0.030 0.000 1.066 238 G CA 0.060 45.173 45.100 0.023 0.000 0.774 238 G HN 0.622 nan 8.290 nan 0.000 0.591 239 K N 1.672 122.074 120.400 0.002 0.000 2.442 239 K HA -0.092 4.228 4.320 0.001 0.000 0.199 239 K C 2.067 178.639 176.600 -0.047 0.000 1.044 239 K CA 1.386 57.674 56.287 0.002 0.000 0.941 239 K CB 0.098 32.597 32.500 -0.002 0.000 0.759 239 K HN 0.469 nan 8.250 nan 0.000 0.472 240 K N 0.457 120.773 120.400 -0.140 0.000 2.015 240 K HA -0.220 4.101 4.320 0.001 0.000 0.220 240 K C 1.636 178.065 176.600 -0.284 0.000 1.055 240 K CA 2.400 58.485 56.287 -0.338 0.000 0.951 240 K CB -0.285 31.792 32.500 -0.705 0.000 0.725 240 K HN 0.393 nan 8.250 nan 0.000 0.449 241 Y N -1.473 118.834 120.300 0.011 0.000 2.558 241 Y HA 0.088 4.639 4.550 0.001 0.000 0.273 241 Y C 0.993 176.980 175.900 0.145 0.000 1.100 241 Y CA -0.402 57.755 58.100 0.095 0.000 1.276 241 Y CB 0.530 39.022 38.460 0.052 0.000 1.196 241 Y HN 0.219 nan 8.280 nan 0.000 0.527 242 c N -1.062 117.687 118.600 0.249 0.000 3.239 242 c HA 0.791 5.361 4.570 0.001 0.000 0.317 242 c C -0.219 173.974 174.090 0.172 0.000 1.310 242 c CA -1.276 55.195 56.329 0.237 0.000 1.371 242 c CB 1.033 43.660 42.510 0.195 0.000 1.714 242 c HN 0.269 nan 8.230 nan 0.000 0.473 243 S N 0.624 116.439 115.700 0.192 0.000 2.578 243 S HA 0.784 5.254 4.470 0.001 0.000 0.283 243 S C -0.708 173.982 174.600 0.149 0.000 1.195 243 S CA -0.539 57.748 58.200 0.145 0.000 1.050 243 S CB 1.280 64.561 63.200 0.135 0.000 1.012 243 S HN 1.187 nan 8.310 nan 0.000 0.511 244 V N 2.863 122.836 119.914 0.099 0.000 2.347 244 V HA 0.455 4.576 4.120 0.001 0.000 0.280 244 V C 0.082 176.207 176.094 0.051 0.000 1.021 244 V CA -0.869 61.481 62.300 0.084 0.000 0.847 244 V CB 0.580 32.440 31.823 0.062 0.000 0.990 244 V HN 1.062 nan 8.190 nan 0.000 0.444 245 K N 4.211 124.632 120.400 0.035 0.000 3.071 245 K HA -0.245 4.076 4.320 0.001 0.000 0.262 245 K C 1.165 177.747 176.600 -0.029 0.000 0.977 245 K CA 1.120 57.398 56.287 -0.015 0.000 0.721 245 K CB -1.397 31.102 32.500 -0.001 0.000 1.293 245 K HN 1.527 nan 8.250 nan 0.000 0.475 246 G N -1.308 107.478 108.800 -0.024 0.000 2.205 246 G HA2 -0.308 3.652 3.960 0.001 0.000 0.261 246 G HA3 -0.308 3.652 3.960 0.001 0.000 0.261 246 G C -0.296 174.621 174.900 0.027 0.000 0.980 246 G CA 0.373 45.464 45.100 -0.014 0.000 0.632 246 G HN 0.302 nan 8.290 nan 0.000 0.533 247 E N 1.746 121.965 120.200 0.033 0.000 2.134 247 E HA 0.424 4.775 4.350 0.001 0.000 0.278 247 E C -2.278 174.352 176.600 0.049 0.000 0.959 247 E CA -1.875 54.547 56.400 0.037 0.000 0.783 247 E CB 2.058 31.775 29.700 0.028 0.000 1.095 247 E HN 0.303 nan 8.360 nan 0.000 0.399 248 P HA 0.180 nan 4.420 nan 0.000 0.278 248 P C -2.111 175.225 177.300 0.061 0.000 1.238 248 P CA -1.466 61.662 63.100 0.047 0.000 0.794 248 P CB 0.987 32.711 31.700 0.040 0.000 0.955 249 P HA -0.110 nan 4.420 nan 0.000 0.225 249 P C 0.416 177.762 177.300 0.077 0.000 1.156 249 P CA 1.215 64.353 63.100 0.063 0.000 0.787 249 P CB -0.191 31.539 31.700 0.051 0.000 0.802 250 D N -0.830 119.612 120.400 0.070 0.000 2.363 250 D HA -0.003 4.638 4.640 0.001 0.000 0.220 250 D C 0.741 177.101 176.300 0.100 0.000 0.994 250 D CA 0.206 54.251 54.000 0.075 0.000 0.890 250 D CB -0.517 40.317 40.800 0.056 0.000 0.906 250 D HN 0.173 nan 8.370 nan 0.000 0.530 251 L N 0.725 122.018 121.223 0.116 0.000 2.326 251 L HA 0.187 4.527 4.340 0.001 0.000 0.278 251 L C 1.272 178.241 176.870 0.164 0.000 1.092 251 L CA -0.347 54.581 54.840 0.146 0.000 0.810 251 L CB 1.479 43.633 42.059 0.159 0.000 1.153 251 L HN -0.046 nan 8.230 nan 0.000 0.439 252 T N 0.573 115.222 114.554 0.157 0.000 2.812 252 T HA -0.084 4.266 4.350 0.001 0.000 0.264 252 T C 0.141 174.760 174.700 -0.136 0.000 1.042 252 T CA 1.122 63.245 62.100 0.038 0.000 1.140 252 T CB -0.049 68.802 68.868 -0.029 0.000 0.870 252 T HN 0.354 nan 8.240 nan 0.000 0.445 253 W N 2.096 123.438 121.300 0.069 0.000 2.365 253 W HA 0.443 5.104 4.660 0.001 0.000 0.316 253 W C -0.339 176.226 176.519 0.077 0.000 1.164 253 W CA -1.573 55.777 57.345 0.008 0.000 1.204 253 W CB 0.342 29.845 29.460 0.071 0.000 1.213 253 W HN 0.242 nan 8.180 nan 0.000 0.539 254 Y N 1.212 121.808 120.300 0.492 0.000 2.379 254 Y HA 0.453 5.004 4.550 0.001 0.000 0.337 254 Y C 0.488 176.677 175.900 0.480 0.000 1.238 254 Y CA -1.977 56.367 58.100 0.407 0.000 1.405 254 Y CB -0.414 38.250 38.460 0.340 0.000 1.310 254 Y HN 0.198 nan 8.280 nan 0.000 0.569 255 c N 3.496 122.335 118.600 0.397 0.000 2.580 255 c HA 0.694 5.265 4.570 0.001 0.000 0.371 255 c C -0.253 174.065 174.090 0.380 0.000 1.308 255 c CA -0.663 55.750 56.329 0.140 0.000 2.428 255 c CB -0.719 41.830 42.510 0.065 0.000 2.529 255 c HN 0.843 nan 8.230 nan 0.000 0.657 256 F N -0.733 119.350 119.950 0.221 0.000 2.744 256 F HA 0.704 5.231 4.527 0.001 0.000 0.311 256 F C -0.999 174.838 175.800 0.061 0.000 1.144 256 F CA -1.286 56.830 58.000 0.194 0.000 0.938 256 F CB 0.924 40.148 39.000 0.374 0.000 1.292 256 F HN 0.679 nan 8.300 nan 0.000 0.444 257 K N -0.030 120.501 120.400 0.218 0.000 2.556 257 K HA 0.736 5.056 4.320 0.001 0.000 0.274 257 K C -3.645 172.903 176.600 -0.086 0.000 0.966 257 K CA -2.095 54.216 56.287 0.040 0.000 0.865 257 K CB 2.468 34.981 32.500 0.023 0.000 1.444 257 K HN 0.309 nan 8.250 nan 0.000 0.433 258 P HA 0.286 nan 4.420 nan 0.000 0.275 258 P C -1.091 176.121 177.300 -0.147 0.000 1.228 258 P CA -0.563 62.314 63.100 -0.371 0.000 0.786 258 P CB 0.673 31.959 31.700 -0.690 0.000 0.927 259 R N 1.842 122.170 120.500 -0.287 0.000 2.774 259 R HA 0.513 4.853 4.340 0.001 0.000 0.272 259 R C -0.404 175.544 176.300 -0.586 0.000 1.000 259 R CA -0.818 55.128 56.100 -0.257 0.000 0.906 259 R CB 2.218 32.291 30.300 -0.378 0.000 1.227 259 R HN 0.451 nan 8.270 nan 0.000 0.468 260 K N 0.240 120.444 120.400 -0.328 0.000 2.340 260 K HA 0.520 4.841 4.320 0.001 0.000 0.244 260 K C -0.582 176.047 176.600 0.049 0.000 0.973 260 K CA -0.643 55.477 56.287 -0.279 0.000 0.828 260 K CB 2.429 34.514 32.500 -0.692 0.000 1.226 260 K HN 0.485 nan 8.250 nan 0.000 0.437 261 S N 0.249 116.151 115.700 0.336 0.000 2.526 261 S HA 0.176 4.646 4.470 0.001 0.000 0.293 261 S C 0.987 175.907 174.600 0.534 0.000 1.092 261 S CA -0.845 57.564 58.200 0.348 0.000 0.980 261 S CB 1.380 64.769 63.200 0.314 0.000 1.048 261 S HN 0.443 nan 8.310 nan 0.000 0.483 262 V N 2.491 122.631 119.914 0.376 0.000 2.568 262 V HA -0.034 4.086 4.120 0.001 0.000 0.253 262 V C 1.762 178.105 176.094 0.414 0.000 1.072 262 V CA 2.352 64.888 62.300 0.394 0.000 1.084 262 V CB -2.019 29.928 31.823 0.207 0.000 0.676 262 V HN 0.999 nan 8.190 nan 0.000 0.469 263 T N -3.270 111.429 114.554 0.241 0.000 3.019 263 T HA 0.272 4.622 4.350 0.001 0.000 0.247 263 T C 0.636 175.149 174.700 -0.313 0.000 0.992 263 T CA -0.097 61.998 62.100 -0.009 0.000 1.036 263 T CB 0.030 68.899 68.868 0.002 0.000 1.063 263 T HN 0.601 nan 8.240 nan 0.000 0.476 264 E N 1.695 121.808 120.200 -0.145 0.000 2.250 264 E HA 0.444 4.795 4.350 0.001 0.000 0.269 264 E C -0.357 176.154 176.600 -0.148 0.000 1.018 264 E CA -0.928 55.369 56.400 -0.173 0.000 0.873 264 E CB 0.654 30.289 29.700 -0.109 0.000 1.134 264 E HN 0.107 nan 8.360 nan 0.000 0.403 265 N N 0.653 119.298 118.700 -0.091 0.000 2.714 265 N HA -0.211 4.530 4.740 0.001 0.000 0.250 265 N C 0.157 175.711 175.510 0.074 0.000 1.117 265 N CA 0.924 53.884 53.050 -0.150 0.000 0.719 265 N CB -1.810 36.396 38.487 -0.469 0.000 1.081 265 N HN 0.610 nan 8.380 nan 0.000 0.557 266 H N -0.885 118.292 119.070 0.178 0.000 2.489 266 H HA -0.075 4.482 4.556 0.001 0.000 0.293 266 H C 1.913 177.380 175.328 0.231 0.000 1.066 266 H CA 1.361 57.545 56.048 0.226 0.000 1.305 266 H CB 0.047 29.902 29.762 0.154 0.000 1.386 266 H HN 0.607 nan 8.280 nan 0.000 0.551 267 H N -0.022 119.178 119.070 0.217 0.000 2.548 267 H HA 0.127 4.684 4.556 0.001 0.000 0.265 267 H C 0.349 175.680 175.328 0.007 0.000 0.969 267 H CA -0.052 56.067 56.048 0.118 0.000 1.155 267 H CB -0.138 29.633 29.762 0.016 0.000 1.394 267 H HN 0.203 nan 8.280 nan 0.000 0.570 268 L N 1.887 122.836 121.223 -0.456 0.000 2.290 268 L HA 0.321 4.661 4.340 0.001 0.000 0.284 268 L C -0.611 176.234 176.870 -0.041 0.000 1.078 268 L CA -0.653 54.040 54.840 -0.246 0.000 0.815 268 L CB 1.190 43.134 42.059 -0.192 0.000 1.162 268 L HN -0.001 nan 8.230 nan 0.000 0.435 269 I N 3.746 124.279 120.570 -0.061 0.000 2.382 269 I HA 0.280 4.451 4.170 0.001 0.000 0.286 269 I C -0.492 175.561 176.117 -0.107 0.000 1.002 269 I CA -0.274 60.954 61.300 -0.120 0.000 1.135 269 I CB 1.334 39.131 38.000 -0.338 0.000 1.288 269 I HN 0.334 nan 8.210 nan 0.000 0.448 270 Y N 5.056 125.198 120.300 -0.264 0.000 2.352 270 Y HA 0.838 5.388 4.550 0.001 0.000 0.326 270 Y C 0.373 175.916 175.900 -0.595 0.000 1.166 270 Y CA -0.219 57.650 58.100 -0.384 0.000 1.182 270 Y CB 1.728 40.095 38.460 -0.154 0.000 1.216 270 Y HN 0.624 nan 8.280 nan 0.000 0.474 271 G N 2.163 110.219 108.800 -1.240 0.000 2.703 271 G HA2 0.392 4.353 3.960 0.001 0.000 0.294 271 G HA3 0.392 4.353 3.960 0.001 0.000 0.294 271 G C -1.485 173.079 174.900 -0.559 0.000 1.451 271 G CA -0.644 43.993 45.100 -0.772 0.000 0.869 271 G HN 0.846 nan 8.290 nan 0.000 0.516 272 S N 0.088 115.771 115.700 -0.029 0.000 2.593 272 S HA 0.481 4.952 4.470 0.001 0.000 0.269 272 S C 1.865 176.598 174.600 0.222 0.000 1.334 272 S CA 0.654 58.913 58.200 0.098 0.000 1.015 272 S CB 1.469 64.806 63.200 0.228 0.000 0.912 272 S HN 1.917 nan 8.310 nan 0.000 0.541 273 A N 1.274 124.155 122.820 0.103 0.000 2.131 273 A HA -0.013 4.307 4.320 0.001 0.000 0.220 273 A C 1.495 179.033 177.584 -0.075 0.000 1.158 273 A CA 1.171 53.200 52.037 -0.013 0.000 0.665 273 A CB -1.138 17.685 19.000 -0.294 0.000 0.795 273 A HN 0.924 nan 8.150 nan 0.000 0.460 274 Y N -0.957 119.453 120.300 0.183 0.000 2.583 274 Y HA 0.003 4.554 4.550 0.001 0.000 0.293 274 Y C 2.135 178.045 175.900 0.017 0.000 1.157 274 Y CA 0.552 58.714 58.100 0.103 0.000 1.315 274 Y CB -0.236 38.255 38.460 0.052 0.000 1.021 274 Y HN 0.113 nan 8.280 nan 0.000 0.536 275 V N -0.637 119.383 119.914 0.177 0.000 2.720 275 V HA -0.233 3.888 4.120 0.001 0.000 0.256 275 V C 2.249 178.356 176.094 0.023 0.000 1.082 275 V CA 1.990 64.382 62.300 0.152 0.000 1.101 275 V CB -1.014 30.953 31.823 0.240 0.000 0.693 275 V HN 0.565 nan 8.190 nan 0.000 0.479 276 G N -1.120 107.622 108.800 -0.095 0.000 2.939 276 G HA2 -0.050 3.910 3.960 0.001 0.000 0.210 276 G HA3 -0.050 3.910 3.960 0.001 0.000 0.210 276 G C 1.316 175.905 174.900 -0.518 0.000 1.160 276 G CA 0.388 45.375 45.100 -0.188 0.000 0.770 276 G HN 0.537 nan 8.290 nan 0.000 0.543 277 E N 0.667 120.325 120.200 -0.904 0.000 2.051 277 E HA -0.087 4.264 4.350 0.001 0.000 0.192 277 E C 0.179 176.438 176.600 -0.569 0.000 0.991 277 E CA 0.703 56.266 56.400 -1.394 0.000 0.799 277 E CB -0.019 29.090 29.700 -0.985 0.000 0.748 277 E HN 0.438 nan 8.360 nan 0.000 0.449 278 N N 0.988 119.516 118.700 -0.285 0.000 2.851 278 N HA 0.133 4.873 4.740 0.001 0.000 0.248 278 N C -2.296 173.184 175.510 -0.049 0.000 1.221 278 N CA -1.026 51.943 53.050 -0.135 0.000 0.847 278 N CB 1.797 40.237 38.487 -0.079 0.000 1.150 278 N HN 0.116 nan 8.380 nan 0.000 0.507 279 P HA -0.017 nan 4.420 nan 0.000 0.239 279 P C -0.306 177.075 177.300 0.135 0.000 1.184 279 P CA 0.927 64.068 63.100 0.069 0.000 0.760 279 P CB 0.529 32.235 31.700 0.009 0.000 0.884 280 D N -0.757 119.644 120.400 0.003 0.000 2.417 280 D HA 0.156 4.797 4.640 0.001 0.000 0.207 280 D C 1.927 178.091 176.300 -0.226 0.000 1.075 280 D CA 0.238 54.156 54.000 -0.137 0.000 0.851 280 D CB -0.095 40.637 40.800 -0.113 0.000 0.976 280 D HN 0.048 nan 8.370 nan 0.000 0.505 281 A N 0.935 123.706 122.820 -0.080 0.000 2.019 281 A HA -0.149 4.171 4.320 0.001 0.000 0.219 281 A C 1.843 179.381 177.584 -0.077 0.000 1.164 281 A CA 0.874 52.870 52.037 -0.069 0.000 0.644 281 A CB -1.054 17.947 19.000 0.002 0.000 0.805 281 A HN 0.364 nan 8.150 nan 0.000 0.449 282 F N -0.701 119.264 119.950 0.025 0.000 2.407 282 F HA 0.031 4.559 4.527 0.001 0.000 0.299 282 F C 1.565 177.401 175.800 0.059 0.000 1.097 282 F CA 0.701 58.741 58.000 0.067 0.000 1.422 282 F CB -0.644 38.437 39.000 0.136 0.000 1.067 282 F HN 0.127 nan 8.300 nan 0.000 0.539 283 I N 0.954 121.030 120.570 -0.823 0.000 2.226 283 I HA -0.246 3.924 4.170 0.001 0.000 0.245 283 I C 2.451 178.429 176.117 -0.232 0.000 1.100 283 I CA 1.829 62.766 61.300 -0.605 0.000 1.374 283 I CB -0.470 37.166 38.000 -0.606 0.000 1.057 283 I HN 0.456 nan 8.210 nan 0.000 0.413 284 S N -0.997 114.572 115.700 -0.218 0.000 2.526 284 S HA 0.162 4.633 4.470 0.001 0.000 0.220 284 S C 1.421 175.894 174.600 -0.211 0.000 1.017 284 S CA -0.402 57.695 58.200 -0.171 0.000 0.930 284 S CB 0.140 63.257 63.200 -0.139 0.000 0.856 284 S HN 0.300 nan 8.310 nan 0.000 0.497 285 K N 0.179 120.438 120.400 -0.234 0.000 2.374 285 K HA 0.378 4.699 4.320 0.001 0.000 0.202 285 K C -0.638 175.756 176.600 -0.343 0.000 1.040 285 K CA -0.131 55.884 56.287 -0.453 0.000 1.085 285 K CB 0.683 32.864 32.500 -0.531 0.000 0.873 285 K HN 0.320 nan 8.250 nan 0.000 0.539 286 c N 1.369 119.908 118.600 -0.101 0.000 2.707 286 c HA 0.380 4.951 4.570 0.001 0.000 0.313 286 c C -2.485 171.600 174.090 -0.009 0.000 1.209 286 c CA -1.613 54.750 56.329 0.058 0.000 1.635 286 c CB 2.039 44.707 42.510 0.264 0.000 2.206 286 c HN 0.152 nan 8.230 nan 0.000 0.485 287 P HA 0.159 nan 4.420 nan 0.000 0.225 287 P C 0.254 177.582 177.300 0.047 0.000 1.830 287 P CA 0.195 63.258 63.100 -0.060 0.000 1.051 287 P CB -0.008 31.761 31.700 0.116 0.000 1.929 288 N N 0.674 119.379 118.700 0.008 0.000 2.149 288 N HA -0.138 4.602 4.740 0.001 0.000 0.188 288 N C 0.609 175.776 175.510 -0.572 0.000 1.019 288 N CA 1.351 54.290 53.050 -0.184 0.000 0.857 288 N CB 0.055 38.552 38.487 0.018 0.000 0.997 288 N HN 0.442 nan 8.380 nan 0.000 0.426 289 Q N -0.465 119.169 119.800 -0.278 0.000 2.309 289 Q HA 0.615 4.955 4.340 0.001 0.000 0.264 289 Q C -0.794 175.204 176.000 -0.005 0.000 1.008 289 Q CA -0.530 55.132 55.803 -0.235 0.000 0.853 289 Q CB 1.982 30.602 28.738 -0.196 0.000 1.314 289 Q HN 0.256 nan 8.270 nan 0.000 0.448 290 A N 1.496 124.328 122.820 0.020 0.000 2.583 290 A HA 0.205 4.525 4.320 0.001 0.000 0.231 290 A C -0.734 176.873 177.584 0.038 0.000 1.065 290 A CA 0.019 52.109 52.037 0.089 0.000 0.760 290 A CB 0.021 19.076 19.000 0.091 0.000 1.001 290 A HN 0.612 nan 8.150 nan 0.000 0.509 291 L N 1.887 123.097 121.223 -0.022 0.000 2.301 291 L HA 0.461 4.801 4.340 0.001 0.000 0.278 291 L C 0.421 177.253 176.870 -0.063 0.000 1.022 291 L CA -0.295 54.564 54.840 0.030 0.000 0.854 291 L CB 0.858 42.945 42.059 0.046 0.000 1.226 291 L HN 0.770 nan 8.230 nan 0.000 0.429 292 R N 4.022 124.523 120.500 0.001 0.000 2.390 292 R HA 0.566 4.907 4.340 0.001 0.000 0.291 292 R C 0.859 177.176 176.300 0.029 0.000 1.070 292 R CA 0.774 56.862 56.100 -0.020 0.000 1.014 292 R CB 0.632 30.925 30.300 -0.011 0.000 1.007 292 R HN 0.928 nan 8.270 nan 0.000 0.466 293 G N 2.031 110.778 108.800 -0.087 0.000 2.175 293 G HA2 -0.261 3.699 3.960 0.001 0.000 0.244 293 G HA3 -0.261 3.699 3.960 0.001 0.000 0.244 293 G C -0.828 173.718 174.900 -0.589 0.000 0.982 293 G CA 0.212 45.151 45.100 -0.269 0.000 0.641 293 G HN 0.581 nan 8.290 nan 0.000 0.527 294 Y N -0.622 119.552 120.300 -0.209 0.000 2.553 294 Y HA 0.742 5.292 4.550 0.001 0.000 0.347 294 Y C 0.505 176.100 175.900 -0.508 0.000 1.019 294 Y CA -1.206 56.716 58.100 -0.297 0.000 1.032 294 Y CB 1.472 39.792 38.460 -0.233 0.000 1.284 294 Y HN 0.098 nan 8.280 nan 0.000 0.466 295 R N 1.576 121.763 120.500 -0.522 0.000 2.387 295 R HA 0.435 4.775 4.340 0.001 0.000 0.314 295 R C -1.332 174.491 176.300 -0.794 0.000 0.958 295 R CA -0.785 54.655 56.100 -1.100 0.000 0.846 295 R CB 1.347 30.613 30.300 -1.723 0.000 1.147 295 R HN 0.524 nan 8.270 nan 0.000 0.447 296 F N 1.096 120.662 119.950 -0.641 0.000 2.629 296 F HA 0.124 4.652 4.527 0.001 0.000 0.377 296 F C 1.529 176.832 175.800 -0.827 0.000 1.101 296 F CA 0.416 58.013 58.000 -0.672 0.000 1.301 296 F CB 0.606 39.231 39.000 -0.625 0.000 1.062 296 F HN 0.598 nan 8.300 nan 0.000 0.583 297 G N 1.202 109.795 108.800 -0.346 0.000 2.725 297 G HA2 0.634 4.594 3.960 0.001 0.000 0.288 297 G HA3 0.634 4.594 3.960 0.001 0.000 0.288 297 G C -1.649 173.217 174.900 -0.058 0.000 1.399 297 G CA -0.824 44.141 45.100 -0.224 0.000 0.859 297 G HN 0.686 nan 8.290 nan 0.000 0.479 298 V N -3.198 116.752 119.914 0.061 0.000 2.588 298 V HA 0.625 4.746 4.120 0.001 0.000 0.304 298 V C -0.461 175.729 176.094 0.160 0.000 1.042 298 V CA -1.244 61.124 62.300 0.114 0.000 0.877 298 V CB 1.875 33.775 31.823 0.128 0.000 0.996 298 V HN 0.817 nan 8.190 nan 0.000 0.425 299 W N 4.923 126.221 121.300 -0.003 0.000 2.529 299 W HA 0.438 5.098 4.660 0.001 0.000 0.319 299 W C -0.465 176.067 176.519 0.022 0.000 1.362 299 W CA -0.155 57.200 57.345 0.017 0.000 1.348 299 W CB 0.780 30.261 29.460 0.035 0.000 1.403 299 W HN 0.688 nan 8.180 nan 0.000 0.519 300 K N 5.520 125.765 120.400 -0.258 0.000 2.464 300 K HA 0.160 4.480 4.320 0.001 0.000 0.253 300 K C -0.053 176.330 176.600 -0.362 0.000 0.933 300 K CA -0.957 55.206 56.287 -0.207 0.000 0.801 300 K CB 2.253 34.697 32.500 -0.093 0.000 1.271 300 K HN 0.348 nan 8.250 nan 0.000 0.430 301 K N 0.409 120.673 120.400 -0.227 0.000 3.071 301 K HA -0.248 4.072 4.320 0.001 0.000 0.265 301 K C 0.489 176.907 176.600 -0.303 0.000 1.060 301 K CA 0.699 56.866 56.287 -0.200 0.000 0.767 301 K CB -1.684 30.724 32.500 -0.152 0.000 1.241 301 K HN 1.208 nan 8.250 nan 0.000 0.486 302 G N 0.461 109.002 108.800 -0.431 0.000 2.168 302 G HA2 -0.389 3.571 3.960 0.001 0.000 0.257 302 G HA3 -0.389 3.571 3.960 0.001 0.000 0.257 302 G C 0.027 174.389 174.900 -0.896 0.000 0.997 302 G CA 1.115 45.967 45.100 -0.414 0.000 0.708 302 G HN 0.722 nan 8.290 nan 0.000 0.520 303 R N -2.376 117.259 120.500 -1.442 0.000 2.795 303 R HA 0.672 5.012 4.340 0.001 0.000 0.268 303 R C -0.656 174.960 176.300 -1.139 0.000 1.041 303 R CA -0.503 54.830 56.100 -1.278 0.000 0.927 303 R CB 0.561 30.595 30.300 -0.443 0.000 1.235 303 R HN 0.510 nan 8.270 nan 0.000 0.463 304 c N 2.171 120.566 118.600 -0.343 0.000 2.373 304 c HA 0.492 5.063 4.570 0.001 0.000 0.354 304 c C -0.476 173.568 174.090 -0.075 0.000 1.249 304 c CA -0.463 55.881 56.329 0.024 0.000 1.784 304 c CB -0.850 41.788 42.510 0.213 0.000 2.408 304 c HN 0.504 nan 8.230 nan 0.000 0.542 305 L N 7.017 128.199 121.223 -0.067 0.000 2.257 305 L HA 0.344 4.684 4.340 0.001 0.000 0.290 305 L C 0.458 177.322 176.870 -0.010 0.000 1.044 305 L CA 0.338 55.152 54.840 -0.044 0.000 0.810 305 L CB 1.054 43.096 42.059 -0.029 0.000 1.193 305 L HN 0.775 nan 8.230 nan 0.000 0.425 306 D N 1.327 121.702 120.400 -0.042 0.000 2.363 306 D HA -0.091 4.549 4.640 0.001 0.000 0.240 306 D C 0.861 177.279 176.300 0.197 0.000 1.236 306 D CA 0.089 54.065 54.000 -0.041 0.000 0.927 306 D CB 0.435 41.102 40.800 -0.222 0.000 1.150 306 D HN 0.355 nan 8.370 nan 0.000 0.458 307 Y N -0.700 119.802 120.300 0.337 0.000 2.384 307 Y HA -0.144 4.407 4.550 0.001 0.000 0.289 307 Y C 2.688 178.631 175.900 0.072 0.000 1.152 307 Y CA 1.445 59.662 58.100 0.195 0.000 1.258 307 Y CB -1.610 36.953 38.460 0.172 0.000 0.979 307 Y HN 0.662 nan 8.280 nan 0.000 0.549 308 T N -2.592 112.091 114.554 0.215 0.000 2.977 308 T HA -0.148 4.202 4.350 0.001 0.000 0.271 308 T C 1.325 176.059 174.700 0.058 0.000 1.105 308 T CA 1.416 63.551 62.100 0.059 0.000 1.116 308 T CB -0.165 68.667 68.868 -0.059 0.000 0.878 308 T HN 0.454 nan 8.240 nan 0.000 0.509 309 E N -0.063 120.179 120.200 0.071 0.000 2.474 309 E HA 0.192 4.542 4.350 0.001 0.000 0.195 309 E C -0.560 176.066 176.600 0.044 0.000 1.039 309 E CA -0.290 56.134 56.400 0.040 0.000 0.881 309 E CB 0.234 29.945 29.700 0.018 0.000 0.970 309 E HN 0.357 nan 8.360 nan 0.000 0.486 310 L N 0.476 121.741 121.223 0.070 0.000 2.312 310 L HA 0.123 4.463 4.340 0.001 0.000 0.281 310 L C 1.530 178.415 176.870 0.024 0.000 1.070 310 L CA 0.409 55.279 54.840 0.050 0.000 0.805 310 L CB 1.260 43.363 42.059 0.073 0.000 1.174 310 L HN -0.167 nan 8.230 nan 0.000 0.434 311 T N 0.463 115.024 114.554 0.011 0.000 2.788 311 T HA -0.127 4.223 4.350 0.001 0.000 0.268 311 T C 0.878 175.574 174.700 -0.007 0.000 1.044 311 T CA 1.797 63.899 62.100 0.003 0.000 1.139 311 T CB -0.097 68.772 68.868 0.001 0.000 0.867 311 T HN 0.784 nan 8.240 nan 0.000 0.454 312 D N 0.306 120.696 120.400 -0.016 0.000 2.325 312 D HA 0.054 4.695 4.640 0.001 0.000 0.225 312 D C 0.297 176.567 176.300 -0.050 0.000 1.096 312 D CA -0.009 53.973 54.000 -0.030 0.000 0.844 312 D CB -0.646 40.134 40.800 -0.033 0.000 0.925 312 D HN 0.138 nan 8.370 nan 0.000 0.513 313 T N 0.512 115.038 114.554 -0.046 0.000 2.907 313 T HA 0.292 4.643 4.350 0.001 0.000 0.298 313 T C 0.164 174.839 174.700 -0.041 0.000 1.017 313 T CA -0.406 61.654 62.100 -0.066 0.000 1.118 313 T CB 1.892 70.739 68.868 -0.036 0.000 0.948 313 T HN -0.115 nan 8.240 nan 0.000 0.531 314 V N 5.006 124.890 119.914 -0.051 0.000 2.407 314 V HA 0.410 4.531 4.120 0.001 0.000 0.278 314 V C 0.127 176.212 176.094 -0.014 0.000 1.037 314 V CA -0.590 61.691 62.300 -0.030 0.000 0.900 314 V CB 0.923 32.723 31.823 -0.038 0.000 0.983 314 V HN 0.734 nan 8.190 nan 0.000 0.459 315 I N 4.909 125.483 120.570 0.008 0.000 2.382 315 I HA 0.497 4.667 4.170 0.001 0.000 0.286 315 I C -0.100 176.031 176.117 0.024 0.000 1.002 315 I CA -0.297 61.024 61.300 0.036 0.000 1.135 315 I CB 1.565 39.608 38.000 0.073 0.000 1.288 315 I HN 0.630 nan 8.210 nan 0.000 0.448 316 E N 5.207 125.421 120.200 0.023 0.000 2.266 316 E HA 0.488 4.839 4.350 0.001 0.000 0.268 316 E C -0.910 175.692 176.600 0.004 0.000 0.879 316 E CA -1.135 55.273 56.400 0.012 0.000 0.762 316 E CB 2.369 32.077 29.700 0.013 0.000 1.199 316 E HN 0.365 nan 8.360 nan 0.000 0.422 317 R N 0.866 121.364 120.500 -0.004 0.000 2.537 317 R HA 0.202 4.543 4.340 0.001 0.000 0.280 317 R C -0.391 175.923 176.300 0.024 0.000 1.058 317 R CA 0.006 56.101 56.100 -0.010 0.000 1.057 317 R CB 0.448 30.743 30.300 -0.009 0.000 0.973 317 R HN 0.324 nan 8.270 nan 0.000 0.438 318 V N -0.962 118.981 119.914 0.049 0.000 2.962 318 V HA 0.382 4.502 4.120 0.001 0.000 0.313 318 V C 0.488 176.646 176.094 0.106 0.000 1.099 318 V CA -0.765 61.592 62.300 0.095 0.000 0.971 318 V CB 2.371 34.291 31.823 0.162 0.000 1.028 318 V HN 0.814 nan 8.190 nan 0.000 0.430 319 E N 1.252 121.503 120.200 0.086 0.000 2.230 319 E HA 0.099 4.450 4.350 0.001 0.000 0.192 319 E C 0.688 177.336 176.600 0.080 0.000 0.987 319 E CA 1.237 57.682 56.400 0.075 0.000 0.841 319 E CB 0.513 30.244 29.700 0.051 0.000 0.783 319 E HN 0.967 nan 8.360 nan 0.000 0.481 320 S N -0.964 114.776 115.700 0.068 0.000 2.607 320 S HA 0.210 4.680 4.470 0.001 0.000 0.273 320 S C 0.488 175.001 174.600 -0.144 0.000 1.148 320 S CA -0.916 57.261 58.200 -0.039 0.000 0.833 320 S CB 1.805 64.991 63.200 -0.023 0.000 1.130 320 S HN 0.071 nan 8.310 nan 0.000 0.470 321 K N 0.463 120.596 120.400 -0.446 0.000 2.148 321 K HA 0.016 4.336 4.320 0.001 0.000 0.204 321 K C 1.898 178.475 176.600 -0.038 0.000 1.050 321 K CA 1.346 57.378 56.287 -0.425 0.000 0.942 321 K CB -0.724 31.452 32.500 -0.540 0.000 0.724 321 K HN 0.633 nan 8.250 nan 0.000 0.446 322 A N 2.018 124.809 122.820 -0.047 0.000 1.930 322 A HA -0.170 4.150 4.320 0.001 0.000 0.217 322 A C 2.150 179.801 177.584 0.112 0.000 1.175 322 A CA 1.283 53.333 52.037 0.023 0.000 0.627 322 A CB -0.455 18.580 19.000 0.059 0.000 0.815 322 A HN 0.487 nan 8.150 nan 0.000 0.443 323 Q N -1.192 118.659 119.800 0.084 0.000 2.124 323 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 323 Q C 2.293 178.342 176.000 0.081 0.000 0.977 323 Q CA 1.457 57.312 55.803 0.087 0.000 0.850 323 Q CB -0.646 28.139 28.738 0.079 0.000 0.901 323 Q HN 0.772 nan 8.270 nan 0.000 0.429 324 c N 0.241 118.917 118.600 0.127 0.000 2.413 324 c HA -0.174 4.397 4.570 0.001 0.000 0.276 324 c C 2.375 176.512 174.090 0.079 0.000 1.248 324 c CA 0.869 57.306 56.329 0.180 0.000 1.742 324 c CB -1.179 41.568 42.510 0.395 0.000 2.017 324 c HN 0.819 nan 8.230 nan 0.000 0.481 325 W N 1.082 122.128 121.300 -0.423 0.000 2.335 325 W HA -0.127 4.534 4.660 0.001 0.000 0.311 325 W C 2.042 178.444 176.519 -0.194 0.000 1.213 325 W CA 2.391 59.334 57.345 -0.671 0.000 1.274 325 W CB -0.686 28.015 29.460 -1.266 0.000 1.148 325 W HN 0.165 nan 8.180 nan 0.000 0.498 326 V N 1.520 121.262 119.914 -0.286 0.000 2.332 326 V HA -0.334 3.787 4.120 0.001 0.000 0.248 326 V C 2.393 178.386 176.094 -0.168 0.000 1.055 326 V CA 2.457 64.546 62.300 -0.351 0.000 1.038 326 V CB -0.955 30.801 31.823 -0.111 0.000 0.651 326 V HN 0.176 nan 8.190 nan 0.000 0.450 327 K N 0.242 120.597 120.400 -0.075 0.000 2.147 327 K HA -0.167 4.154 4.320 0.001 0.000 0.205 327 K C 2.221 178.795 176.600 -0.043 0.000 1.049 327 K CA 1.795 58.058 56.287 -0.040 0.000 0.936 327 K CB -0.428 32.076 32.500 0.006 0.000 0.722 327 K HN 0.744 nan 8.250 nan 0.000 0.446 328 T N -1.311 113.231 114.554 -0.020 0.000 2.929 328 T HA -0.157 4.193 4.350 0.001 0.000 0.271 328 T C 1.578 176.266 174.700 -0.019 0.000 1.085 328 T CA 0.812 62.921 62.100 0.014 0.000 1.125 328 T CB -0.219 68.730 68.868 0.135 0.000 0.874 328 T HN 0.192 nan 8.240 nan 0.000 0.494 329 F N 1.530 121.346 119.950 -0.224 0.000 2.374 329 F HA 0.389 4.916 4.527 0.001 0.000 0.291 329 F C 2.150 177.867 175.800 -0.139 0.000 1.084 329 F CA 0.402 58.291 58.000 -0.185 0.000 1.413 329 F CB 0.307 39.136 39.000 -0.284 0.000 1.099 329 F HN 0.113 nan 8.300 nan 0.000 0.534 330 E N 0.356 120.450 120.200 -0.177 0.000 2.447 330 E HA -0.005 4.345 4.350 0.001 0.000 0.195 330 E C 0.015 176.404 176.600 -0.351 0.000 1.028 330 E CA -0.035 56.188 56.400 -0.296 0.000 0.876 330 E CB -0.289 29.369 29.700 -0.069 0.000 0.885 330 E HN 0.523 nan 8.360 nan 0.000 0.500 331 N N 0.950 119.492 118.700 -0.263 0.000 2.453 331 N HA -0.078 4.663 4.740 0.001 0.000 0.253 331 N C 0.338 175.669 175.510 -0.298 0.000 1.252 331 N CA 0.043 52.962 53.050 -0.219 0.000 0.917 331 N CB 0.613 39.016 38.487 -0.139 0.000 1.117 331 N HN -0.284 nan 8.380 nan 0.000 0.442 332 D N 0.551 120.813 120.400 -0.229 0.000 2.311 332 D HA -0.062 4.578 4.640 0.001 0.000 0.212 332 D C 1.309 177.482 176.300 -0.211 0.000 0.972 332 D CA 1.243 55.105 54.000 -0.229 0.000 0.887 332 D CB -0.369 40.342 40.800 -0.148 0.000 0.915 332 D HN 0.830 nan 8.370 nan 0.000 0.497 333 G N 0.042 108.732 108.800 -0.183 0.000 3.126 333 G HA2 0.083 4.043 3.960 0.001 0.000 0.224 333 G HA3 0.083 4.043 3.960 0.001 0.000 0.224 333 G C 0.563 175.370 174.900 -0.154 0.000 1.142 333 G CA -0.203 44.812 45.100 -0.141 0.000 0.759 333 G HN 0.162 nan 8.290 nan 0.000 0.550 334 V N 1.691 121.469 119.914 -0.228 0.000 2.901 334 V HA 0.458 4.578 4.120 0.001 0.000 0.307 334 V C 0.975 176.978 176.094 -0.152 0.000 1.084 334 V CA -0.262 61.907 62.300 -0.219 0.000 1.184 334 V CB 0.645 32.264 31.823 -0.340 0.000 0.941 334 V HN 0.492 nan 8.190 nan 0.000 0.493 335 A N 5.589 128.358 122.820 -0.084 0.000 2.540 335 A HA 0.406 4.726 4.320 0.001 0.000 0.264 335 A C 0.450 178.037 177.584 0.006 0.000 1.080 335 A CA 1.231 53.258 52.037 -0.018 0.000 0.776 335 A CB -0.306 18.714 19.000 0.033 0.000 1.011 335 A HN 1.356 nan 8.150 nan 0.000 0.514 336 S N 1.344 117.049 115.700 0.008 0.000 2.547 336 S HA 0.500 4.971 4.470 0.001 0.000 0.281 336 S C -0.614 174.002 174.600 0.027 0.000 1.118 336 S CA -0.746 57.479 58.200 0.042 0.000 0.947 336 S CB 1.255 64.486 63.200 0.053 0.000 1.053 336 S HN 0.567 nan 8.310 nan 0.000 0.482 337 D N 2.419 122.831 120.400 0.021 0.000 2.427 337 D HA 0.168 4.808 4.640 0.001 0.000 0.224 337 D C -0.042 176.248 176.300 -0.017 0.000 1.157 337 D CA 0.123 54.134 54.000 0.018 0.000 0.828 337 D CB 0.505 41.311 40.800 0.010 0.000 0.974 337 D HN 0.467 nan 8.370 nan 0.000 0.498 338 Q N 1.865 121.645 119.800 -0.034 0.000 2.274 338 Q HA 0.325 4.665 4.340 0.001 0.000 0.256 338 Q C -2.515 173.439 176.000 -0.076 0.000 0.927 338 Q CA -1.680 54.068 55.803 -0.092 0.000 0.939 338 Q CB 1.429 30.117 28.738 -0.084 0.000 1.201 338 Q HN -0.092 nan 8.270 nan 0.000 0.426 339 P HA 0.113 nan 4.420 nan 0.000 0.274 339 P C -0.630 176.653 177.300 -0.029 0.000 1.237 339 P CA -0.133 62.873 63.100 -0.157 0.000 0.793 339 P CB 0.639 32.249 31.700 -0.150 0.000 0.977 340 H N -1.874 117.247 119.070 0.085 0.000 2.502 340 H HA 0.119 4.676 4.556 0.001 0.000 0.283 340 H C 0.404 175.783 175.328 0.086 0.000 1.015 340 H CA 0.532 56.629 56.048 0.082 0.000 1.298 340 H CB -0.917 28.861 29.762 0.027 0.000 1.411 340 H HN 0.391 nan 8.280 nan 0.000 0.556 341 T N -1.624 113.058 114.554 0.213 0.000 2.916 341 T HA 0.435 4.786 4.350 0.001 0.000 0.298 341 T C -0.854 174.011 174.700 0.274 0.000 1.031 341 T CA -1.086 61.111 62.100 0.162 0.000 0.993 341 T CB 1.841 70.810 68.868 0.169 0.000 1.045 341 T HN 0.106 nan 8.240 nan 0.000 0.454 342 Y N 0.971 121.371 120.300 0.166 0.000 2.344 342 Y HA 0.614 5.165 4.550 0.001 0.000 0.330 342 Y C -2.277 173.733 175.900 0.183 0.000 1.330 342 Y CA -3.071 55.053 58.100 0.039 0.000 1.479 342 Y CB -0.849 37.360 38.460 -0.418 0.000 1.428 342 Y HN 0.456 nan 8.280 nan 0.000 0.544 343 P HA 0.169 nan 4.420 nan 0.000 0.271 343 P C -0.843 176.610 177.300 0.255 0.000 1.216 343 P CA -0.207 63.050 63.100 0.263 0.000 0.776 343 P CB 0.413 32.271 31.700 0.262 0.000 0.881 344 L N 2.819 124.135 121.223 0.155 0.000 2.485 344 L HA 0.211 4.551 4.340 0.001 0.000 0.279 344 L C 1.249 178.173 176.870 0.090 0.000 1.124 344 L CA 0.120 55.026 54.840 0.110 0.000 0.888 344 L CB -0.721 41.379 42.059 0.068 0.000 1.217 344 L HN 0.486 nan 8.230 nan 0.000 0.464 345 T N -1.761 112.847 114.554 0.090 0.000 2.927 345 T HA 0.323 4.674 4.350 0.001 0.000 0.286 345 T C 0.794 175.511 174.700 0.028 0.000 1.040 345 T CA -0.181 61.946 62.100 0.044 0.000 1.010 345 T CB 1.811 70.690 68.868 0.018 0.000 1.177 345 T HN 0.399 nan 8.240 nan 0.000 0.546 346 S N -0.825 114.880 115.700 0.008 0.000 2.557 346 S HA 0.154 4.625 4.470 0.001 0.000 0.223 346 S C 0.292 174.892 174.600 -0.001 0.000 0.969 346 S CA -0.657 57.545 58.200 0.004 0.000 0.927 346 S CB -0.601 62.599 63.200 0.001 0.000 0.806 346 S HN 0.742 nan 8.310 nan 0.000 0.489 347 Q N 0.758 120.554 119.800 -0.008 0.000 2.421 347 Q HA 0.565 4.906 4.340 0.001 0.000 0.255 347 Q C 1.544 177.551 176.000 0.012 0.000 1.013 347 Q CA 0.223 56.019 55.803 -0.012 0.000 0.895 347 Q CB 0.413 29.124 28.738 -0.045 0.000 1.271 347 Q HN 0.327 nan 8.270 nan 0.000 0.460 348 A N 1.559 124.389 122.820 0.017 0.000 1.903 348 A HA -0.197 4.124 4.320 0.001 0.000 0.219 348 A C 1.171 178.783 177.584 0.047 0.000 1.191 348 A CA 2.223 54.277 52.037 0.028 0.000 0.638 348 A CB -0.149 18.872 19.000 0.035 0.000 0.823 348 A HN 0.591 nan 8.150 nan 0.000 0.451 349 S N -4.538 111.211 115.700 0.081 0.000 2.873 349 S HA 0.419 4.890 4.470 0.001 0.000 0.303 349 S C -1.705 173.037 174.600 0.236 0.000 1.222 349 S CA -0.627 57.668 58.200 0.158 0.000 0.923 349 S CB 0.022 63.332 63.200 0.184 0.000 1.286 349 S HN 0.553 nan 8.310 nan 0.000 0.571 350 W N 2.667 124.099 121.300 0.220 0.000 2.223 350 W HA 0.312 4.972 4.660 0.001 0.000 0.334 350 W C -0.341 176.304 176.519 0.211 0.000 1.334 350 W CA 0.653 58.099 57.345 0.169 0.000 1.246 350 W CB 0.419 29.910 29.460 0.053 0.000 1.184 350 W HN 0.729 nan 8.180 nan 0.000 0.563 351 N N 4.023 122.222 118.700 -0.836 0.000 2.605 351 N HA 0.113 4.854 4.740 0.001 0.000 0.265 351 N C -1.882 173.223 175.510 -0.675 0.000 1.625 351 N CA -0.040 52.738 53.050 -0.453 0.000 0.862 351 N CB 0.044 38.380 38.487 -0.252 0.000 1.415 351 N HN 0.277 nan 8.380 nan 0.000 0.513 352 D N -1.341 118.544 120.400 -0.858 0.000 2.655 352 D HA 0.207 4.848 4.640 0.001 0.000 0.229 352 D C 0.169 176.313 176.300 -0.259 0.000 1.229 352 D CA -0.394 53.272 54.000 -0.557 0.000 0.807 352 D CB 0.907 41.413 40.800 -0.489 0.000 1.514 352 D HN 0.133 nan 8.370 nan 0.000 0.444 353 W N -0.012 121.178 121.300 -0.182 0.000 2.770 353 W HA 0.104 4.764 4.660 0.001 0.000 0.256 353 W C 0.485 176.887 176.519 -0.196 0.000 1.291 353 W CA -0.214 56.986 57.345 -0.242 0.000 1.396 353 W CB 0.478 29.581 29.460 -0.594 0.000 1.114 353 W HN 0.204 nan 8.180 nan 0.000 0.637 354 W N 0.669 122.019 121.300 0.084 0.000 2.844 354 W HA 0.372 5.033 4.660 0.001 0.000 0.340 354 W C -2.393 174.315 176.519 0.315 0.000 1.093 354 W CA -3.761 53.616 57.345 0.052 0.000 1.212 354 W CB -0.321 28.971 29.460 -0.281 0.000 1.422 354 W HN -0.451 nan 8.180 nan 0.000 0.515 355 P HA 0.116 nan 4.420 nan 0.000 0.268 355 P C -0.223 177.382 177.300 0.508 0.000 1.205 355 P CA 0.071 63.393 63.100 0.370 0.000 0.771 355 P CB 0.692 32.455 31.700 0.106 0.000 0.858 356 L N 2.519 124.028 121.223 0.478 0.000 2.371 356 L HA 0.282 4.622 4.340 0.001 0.000 0.272 356 L C 1.143 178.135 176.870 0.203 0.000 1.124 356 L CA -0.702 54.319 54.840 0.300 0.000 0.816 356 L CB 0.025 42.225 42.059 0.234 0.000 1.129 356 L HN 0.502 nan 8.230 nan 0.000 0.448 357 H N 2.978 122.088 119.070 0.067 0.000 3.064 357 H HA 0.038 4.595 4.556 0.001 0.000 0.329 357 H C -0.811 174.533 175.328 0.028 0.000 1.020 357 H CA 0.731 56.803 56.048 0.040 0.000 1.402 357 H CB 0.474 30.240 29.762 0.006 0.000 1.379 357 H HN 0.490 nan 8.280 nan 0.000 0.594 358 Q N 3.175 122.662 119.800 -0.523 0.000 2.305 358 Q HA 0.200 4.541 4.340 0.001 0.000 0.271 358 Q C 0.779 176.485 176.000 -0.490 0.000 1.046 358 Q CA -0.687 54.929 55.803 -0.311 0.000 0.798 358 Q CB 2.283 30.925 28.738 -0.160 0.000 1.286 358 Q HN 0.791 nan 8.270 nan 0.000 0.435 359 S N 1.462 117.020 115.700 -0.236 0.000 2.378 359 S HA -0.213 4.258 4.470 0.001 0.000 0.229 359 S C 1.096 175.603 174.600 -0.156 0.000 1.052 359 S CA 2.243 60.364 58.200 -0.130 0.000 1.084 359 S CB -0.168 63.016 63.200 -0.027 0.000 0.950 359 S HN 0.849 nan 8.310 nan 0.000 0.440 360 D N 1.834 122.152 120.400 -0.136 0.000 2.319 360 D HA -0.031 4.610 4.640 0.001 0.000 0.230 360 D C 0.654 176.849 176.300 -0.175 0.000 1.094 360 D CA -0.209 53.715 54.000 -0.126 0.000 0.856 360 D CB -0.837 39.916 40.800 -0.080 0.000 0.915 360 D HN 0.638 nan 8.370 nan 0.000 0.517 361 Q N 1.004 120.674 119.800 -0.217 0.000 2.304 361 Q HA 0.116 4.457 4.340 0.001 0.000 0.301 361 Q C -2.197 173.703 176.000 -0.167 0.000 1.063 361 Q CA -0.919 54.767 55.803 -0.195 0.000 0.947 361 Q CB -0.054 28.560 28.738 -0.205 0.000 1.201 361 Q HN 0.044 nan 8.270 nan 0.000 0.389 362 P HA 0.243 nan 4.420 nan 0.000 0.287 362 P C -1.375 176.000 177.300 0.126 0.000 1.270 362 P CA -0.439 62.642 63.100 -0.031 0.000 0.844 362 P CB 0.941 32.633 31.700 -0.013 0.000 1.068 363 H N 0.038 119.086 119.070 -0.036 0.000 2.708 363 H HA 0.159 4.716 4.556 0.001 0.000 0.320 363 H C 1.095 176.413 175.328 -0.016 0.000 0.991 363 H CA -0.422 55.609 56.048 -0.028 0.000 1.243 363 H CB 1.458 31.203 29.762 -0.029 0.000 1.446 363 H HN 0.404 nan 8.280 nan 0.000 0.502 364 S N 2.276 118.031 115.700 0.092 0.000 2.428 364 S HA -0.059 4.412 4.470 0.001 0.000 0.230 364 S C 1.975 176.608 174.600 0.054 0.000 1.014 364 S CA 0.534 58.769 58.200 0.058 0.000 0.957 364 S CB -0.020 63.206 63.200 0.043 0.000 0.784 364 S HN 0.953 nan 8.310 nan 0.000 0.499 365 G N 1.072 109.891 108.800 0.031 0.000 2.187 365 G HA2 0.005 3.966 3.960 0.001 0.000 0.261 365 G HA3 0.005 3.966 3.960 0.001 0.000 0.261 365 G C 1.134 176.059 174.900 0.041 0.000 1.000 365 G CA 0.641 45.747 45.100 0.010 0.000 0.718 365 G HN 1.885 nan 8.290 nan 0.000 0.519 366 G N -2.998 105.845 108.800 0.073 0.000 2.175 366 G HA2 -0.026 3.934 3.960 0.001 0.000 0.244 366 G HA3 -0.026 3.934 3.960 0.001 0.000 0.244 366 G C 0.410 175.383 174.900 0.123 0.000 0.982 366 G CA 0.434 45.619 45.100 0.142 0.000 0.641 366 G HN 1.593 nan 8.290 nan 0.000 0.527 367 V N 0.932 120.901 119.914 0.091 0.000 2.530 367 V HA 0.700 4.820 4.120 0.001 0.000 0.282 367 V C 0.956 177.083 176.094 0.056 0.000 1.048 367 V CA 1.098 63.451 62.300 0.088 0.000 0.997 367 V CB 0.914 32.776 31.823 0.066 0.000 0.987 367 V HN 1.586 nan 8.190 nan 0.000 0.477 368 G N 4.220 113.054 108.800 0.057 0.000 2.316 368 G HA2 0.245 4.205 3.960 0.001 0.000 0.296 368 G HA3 0.245 4.205 3.960 0.001 0.000 0.296 368 G C -0.942 173.950 174.900 -0.014 0.000 1.399 368 G CA -1.064 44.037 45.100 0.000 0.000 0.833 368 G HN 0.524 nan 8.290 nan 0.000 0.565 369 R N 0.867 121.333 120.500 -0.056 0.000 3.206 369 R HA 0.140 4.481 4.340 0.001 0.000 0.209 369 R C 0.270 176.489 176.300 -0.134 0.000 1.632 369 R CA -0.190 55.873 56.100 -0.062 0.000 1.234 369 R CB -0.417 29.837 30.300 -0.077 0.000 1.270 369 R HN 0.389 nan 8.270 nan 0.000 0.665 370 N N 1.292 119.813 118.700 -0.298 0.000 2.254 370 N HA 0.002 4.742 4.740 0.001 0.000 0.190 370 N C -0.987 174.211 175.510 -0.521 0.000 1.107 370 N CA 0.408 53.140 53.050 -0.530 0.000 0.869 370 N CB 0.497 38.484 38.487 -0.834 0.000 0.983 370 N HN 0.314 nan 8.380 nan 0.000 0.487 371 Y N -0.316 120.088 120.300 0.173 0.000 2.446 371 Y HA 0.728 5.278 4.550 0.001 0.000 0.345 371 Y C 0.857 177.037 175.900 0.467 0.000 0.984 371 Y CA -1.028 57.291 58.100 0.364 0.000 1.058 371 Y CB 2.257 40.892 38.460 0.292 0.000 1.220 371 Y HN -0.108 nan 8.280 nan 0.000 0.455 372 G N 1.330 110.622 108.800 0.820 0.000 2.559 372 G HA2 0.621 4.581 3.960 0.001 0.000 0.291 372 G HA3 0.621 4.581 3.960 0.001 0.000 0.291 372 G C -2.142 173.080 174.900 0.537 0.000 1.424 372 G CA -0.969 44.483 45.100 0.587 0.000 0.786 372 G HN 0.565 nan 8.290 nan 0.000 0.485 373 F N -1.533 118.624 119.950 0.345 0.000 2.619 373 F HA 0.738 5.265 4.527 0.001 0.000 0.308 373 F C -0.970 175.047 175.800 0.362 0.000 1.097 373 F CA -1.867 56.246 58.000 0.189 0.000 0.953 373 F CB 1.471 40.438 39.000 -0.055 0.000 1.287 373 F HN 0.659 nan 8.300 nan 0.000 0.446 374 Y N 3.939 124.506 120.300 0.446 0.000 2.309 374 Y HA 0.565 5.116 4.550 0.001 0.000 0.327 374 Y C -1.019 175.182 175.900 0.503 0.000 1.172 374 Y CA -0.757 57.578 58.100 0.392 0.000 1.280 374 Y CB 0.635 39.299 38.460 0.340 0.000 1.234 374 Y HN 0.713 nan 8.280 nan 0.000 0.512 375 Y N 1.813 121.796 120.300 -0.529 0.000 2.705 375 Y HA 0.725 5.275 4.550 0.001 0.000 0.332 375 Y C -2.126 173.405 175.900 -0.615 0.000 1.221 375 Y CA -1.763 56.082 58.100 -0.425 0.000 1.059 375 Y CB 0.733 39.210 38.460 0.028 0.000 1.298 375 Y HN 0.318 nan 8.280 nan 0.000 0.459 376 V N 2.217 121.927 119.914 -0.340 0.000 2.448 376 V HA 0.263 4.383 4.120 0.001 0.000 0.295 376 V C -0.443 175.603 176.094 -0.080 0.000 1.025 376 V CA -0.582 61.541 62.300 -0.295 0.000 0.859 376 V CB 1.162 32.912 31.823 -0.122 0.000 0.988 376 V HN 0.846 nan 8.190 nan 0.000 0.431 377 D N 2.676 122.996 120.400 -0.134 0.000 2.398 377 D HA 0.104 4.745 4.640 0.001 0.000 0.247 377 D C 1.446 177.765 176.300 0.032 0.000 1.227 377 D CA 0.362 54.385 54.000 0.039 0.000 0.980 377 D CB 1.877 42.677 40.800 0.000 0.000 1.106 377 D HN 0.696 nan 8.370 nan 0.000 0.493 378 T N -2.572 112.014 114.554 0.053 0.000 3.072 378 T HA -0.114 4.236 4.350 0.001 0.000 0.266 378 T C 1.620 176.331 174.700 0.018 0.000 1.127 378 T CA 1.237 63.357 62.100 0.033 0.000 1.107 378 T CB -0.246 68.643 68.868 0.035 0.000 0.910 378 T HN 0.348 nan 8.240 nan 0.000 0.513 379 T N 0.052 114.614 114.554 0.013 0.000 3.113 379 T HA 0.355 4.706 4.350 0.001 0.000 0.256 379 T C 1.755 176.453 174.700 -0.003 0.000 1.131 379 T CA 1.103 63.206 62.100 0.004 0.000 1.074 379 T CB -0.983 67.886 68.868 0.002 0.000 0.944 379 T HN 0.805 nan 8.240 nan 0.000 0.516 380 G N 1.053 109.847 108.800 -0.010 0.000 2.176 380 G HA2 -0.205 3.755 3.960 0.001 0.000 0.253 380 G HA3 -0.205 3.755 3.960 0.001 0.000 0.253 380 G C -0.228 174.653 174.900 -0.031 0.000 0.979 380 G CA 0.153 45.244 45.100 -0.014 0.000 0.641 380 G HN 0.622 nan 8.290 nan 0.000 0.530 381 E N 0.790 120.957 120.200 -0.054 0.000 2.290 381 E HA 0.468 4.819 4.350 0.001 0.000 0.277 381 E C 1.021 177.525 176.600 -0.160 0.000 1.035 381 E CA -0.047 56.309 56.400 -0.073 0.000 0.873 381 E CB 0.838 30.497 29.700 -0.067 0.000 1.029 381 E HN 0.428 nan 8.360 nan 0.000 0.419 382 G N 3.759 112.498 108.800 -0.101 0.000 2.299 382 G HA2 0.023 3.984 3.960 0.001 0.000 0.256 382 G HA3 0.023 3.984 3.960 0.001 0.000 0.256 382 G C -0.296 174.470 174.900 -0.223 0.000 1.259 382 G CA -0.111 44.910 45.100 -0.133 0.000 0.943 382 G HN 0.346 nan 8.290 nan 0.000 0.479 383 K N 0.795 120.871 120.400 -0.539 0.000 2.433 383 K HA 0.585 4.905 4.320 0.001 0.000 0.252 383 K C -1.438 175.006 176.600 -0.260 0.000 1.015 383 K CA -0.789 55.237 56.287 -0.436 0.000 0.860 383 K CB 2.514 34.618 32.500 -0.660 0.000 1.359 383 K HN 0.398 nan 8.250 nan 0.000 0.452 384 c N 1.415 120.010 118.600 -0.008 0.000 2.442 384 c HA 0.667 5.237 4.570 0.001 0.000 0.335 384 c C -0.745 173.383 174.090 0.064 0.000 1.134 384 c CA -0.246 56.152 56.329 0.116 0.000 1.344 384 c CB -0.240 42.357 42.510 0.146 0.000 1.956 384 c HN 0.789 nan 8.230 nan 0.000 0.438 385 A N 6.992 129.756 122.820 -0.094 0.000 2.252 385 A HA 0.747 5.068 4.320 0.001 0.000 0.309 385 A C -0.801 176.698 177.584 -0.142 0.000 1.285 385 A CA -0.277 51.622 52.037 -0.230 0.000 0.900 385 A CB 0.300 18.888 19.000 -0.685 0.000 1.157 385 A HN 0.914 nan 8.150 nan 0.000 0.536 386 L N 2.224 123.414 121.223 -0.055 0.000 2.322 386 L HA 0.720 5.061 4.340 0.001 0.000 0.281 386 L C 0.350 177.134 176.870 -0.144 0.000 1.014 386 L CA -0.333 54.491 54.840 -0.027 0.000 0.815 386 L CB 1.989 44.039 42.059 -0.015 0.000 1.247 386 L HN 0.647 nan 8.230 nan 0.000 0.421 387 S N -0.113 115.455 115.700 -0.220 0.000 2.546 387 S HA 0.327 4.798 4.470 0.001 0.000 0.274 387 S C -0.302 174.226 174.600 -0.121 0.000 1.121 387 S CA -0.694 57.269 58.200 -0.395 0.000 0.887 387 S CB 1.529 63.969 63.200 -1.268 0.000 1.094 387 S HN 0.753 nan 8.310 nan 0.000 0.474 388 D N 1.670 122.029 120.400 -0.070 0.000 2.340 388 D HA 0.051 4.692 4.640 0.001 0.000 0.220 388 D C -0.076 176.280 176.300 0.094 0.000 1.039 388 D CA 0.161 54.212 54.000 0.084 0.000 0.866 388 D CB 0.017 40.837 40.800 0.035 0.000 0.913 388 D HN 0.326 nan 8.370 nan 0.000 0.523 389 Q N 1.167 120.920 119.800 -0.080 0.000 2.323 389 Q HA 0.189 4.529 4.340 0.001 0.000 0.257 389 Q C -0.077 175.790 176.000 -0.221 0.000 1.022 389 Q CA -0.396 55.354 55.803 -0.089 0.000 0.919 389 Q CB 1.799 30.500 28.738 -0.062 0.000 1.220 389 Q HN 0.072 nan 8.270 nan 0.000 0.427 390 V N 6.886 126.626 119.914 -0.290 0.000 2.584 390 V HA -0.031 4.090 4.120 0.001 0.000 0.303 390 V C -1.632 174.243 176.094 -0.365 0.000 1.035 390 V CA -0.538 61.432 62.300 -0.550 0.000 1.172 390 V CB -0.095 31.572 31.823 -0.260 0.000 0.896 390 V HN 0.621 nan 8.190 nan 0.000 0.486 391 P HA 0.205 nan 4.420 nan 0.000 0.275 391 P C -0.450 176.739 177.300 -0.186 0.000 1.227 391 P CA -0.171 62.737 63.100 -0.319 0.000 0.781 391 P CB 1.001 32.346 31.700 -0.593 0.000 0.906 392 D N 0.863 121.205 120.400 -0.096 0.000 2.527 392 D HA 0.120 4.761 4.640 0.001 0.000 0.224 392 D C 0.118 176.381 176.300 -0.062 0.000 1.217 392 D CA -0.296 53.684 54.000 -0.034 0.000 0.819 392 D CB -0.752 40.057 40.800 0.015 0.000 1.061 392 D HN 0.469 nan 8.370 nan 0.000 0.515 393 c N -1.294 117.182 118.600 -0.207 0.000 3.295 393 c HA 0.841 5.411 4.570 0.001 0.000 0.341 393 c C -1.556 172.139 174.090 -0.659 0.000 1.418 393 c CA -1.163 54.822 56.329 -0.574 0.000 1.240 393 c CB 0.663 43.089 42.510 -0.140 0.000 1.562 393 c HN 0.142 nan 8.230 nan 0.000 0.457 394 L N 1.005 121.599 121.223 -1.049 0.000 2.388 394 L HA 0.805 5.145 4.340 0.001 0.000 0.264 394 L C -0.709 176.032 176.870 -0.215 0.000 0.998 394 L CA -0.747 53.784 54.840 -0.516 0.000 0.817 394 L CB 2.005 43.832 42.059 -0.388 0.000 1.338 394 L HN 0.651 nan 8.230 nan 0.000 0.414 395 V N 0.992 120.819 119.914 -0.145 0.000 2.398 395 V HA 0.342 4.462 4.120 0.001 0.000 0.286 395 V C 0.110 176.146 176.094 -0.097 0.000 1.026 395 V CA -0.549 61.698 62.300 -0.088 0.000 0.868 395 V CB 1.960 33.665 31.823 -0.197 0.000 0.982 395 V HN 0.892 nan 8.190 nan 0.000 0.443 396 S N 3.020 118.676 115.700 -0.074 0.000 2.545 396 S HA 0.594 5.064 4.470 0.001 0.000 0.275 396 S C -0.553 173.846 174.600 -0.335 0.000 1.299 396 S CA -0.540 57.448 58.200 -0.354 0.000 1.048 396 S CB 1.293 64.320 63.200 -0.289 0.000 0.938 396 S HN 0.830 nan 8.310 nan 0.000 0.496 397 D N 1.151 121.294 120.400 -0.429 0.000 2.333 397 D HA 0.213 4.854 4.640 0.001 0.000 0.225 397 D C 0.433 176.580 176.300 -0.256 0.000 1.345 397 D CA -0.491 53.348 54.000 -0.268 0.000 0.971 397 D CB 0.808 41.472 40.800 -0.226 0.000 1.451 397 D HN 0.323 nan 8.370 nan 0.000 0.561 398 S N 1.552 117.127 115.700 -0.209 0.000 2.420 398 S HA -0.155 4.316 4.470 0.001 0.000 0.237 398 S C 1.805 176.358 174.600 -0.078 0.000 1.023 398 S CA 1.445 59.553 58.200 -0.154 0.000 0.991 398 S CB 0.076 63.210 63.200 -0.110 0.000 0.792 398 S HN 0.637 nan 8.310 nan 0.000 0.488 399 A N 0.607 123.404 122.820 -0.039 0.000 2.132 399 A HA 0.599 4.920 4.320 0.001 0.000 0.213 399 A C 1.060 178.710 177.584 0.110 0.000 1.154 399 A CA 0.458 52.522 52.037 0.046 0.000 0.753 399 A CB -0.261 18.773 19.000 0.056 0.000 0.826 399 A HN 0.472 nan 8.150 nan 0.000 0.469 400 A N -0.281 122.550 122.820 0.020 0.000 2.322 400 A HA 0.572 4.892 4.320 0.001 0.000 0.269 400 A C -0.386 177.203 177.584 0.009 0.000 1.094 400 A CA -0.149 51.917 52.037 0.048 0.000 0.807 400 A CB 0.542 19.471 19.000 -0.119 0.000 1.047 400 A HN 0.532 nan 8.150 nan 0.000 0.487 401 V N 1.523 121.463 119.914 0.044 0.000 2.623 401 V HA 0.394 4.514 4.120 0.001 0.000 0.304 401 V C -0.098 175.730 176.094 -0.442 0.000 1.054 401 V CA -0.585 61.570 62.300 -0.241 0.000 0.882 401 V CB 1.784 33.391 31.823 -0.360 0.000 1.002 401 V HN 0.857 nan 8.190 nan 0.000 0.424 402 S N 4.025 119.387 115.700 -0.563 0.000 2.480 402 S HA 0.781 5.252 4.470 0.001 0.000 0.286 402 S C -1.094 173.218 174.600 -0.480 0.000 1.180 402 S CA -0.356 57.434 58.200 -0.683 0.000 1.075 402 S CB 0.623 62.886 63.200 -1.561 0.000 0.996 402 S HN 0.542 nan 8.310 nan 0.000 0.487 403 Y N 0.880 121.296 120.300 0.194 0.000 2.524 403 Y HA 0.636 5.187 4.550 0.001 0.000 0.344 403 Y C 0.851 177.081 175.900 0.549 0.000 1.012 403 Y CA -0.967 57.375 58.100 0.404 0.000 1.068 403 Y CB 1.789 40.516 38.460 0.445 0.000 1.249 403 Y HN 0.692 nan 8.280 nan 0.000 0.468 404 T N -2.524 112.426 114.554 0.660 0.000 2.907 404 T HA 0.679 5.029 4.350 0.001 0.000 0.290 404 T C 0.817 175.675 174.700 0.263 0.000 1.066 404 T CA -0.353 62.002 62.100 0.426 0.000 1.012 404 T CB 1.587 70.687 68.868 0.386 0.000 1.184 404 T HN 0.681 nan 8.240 nan 0.000 0.522 405 A N 0.333 123.216 122.820 0.105 0.000 2.019 405 A HA 0.272 4.592 4.320 0.001 0.000 0.219 405 A C 2.412 180.105 177.584 0.181 0.000 1.164 405 A CA 1.823 53.938 52.037 0.131 0.000 0.644 405 A CB -1.382 17.657 19.000 0.064 0.000 0.805 405 A HN 1.244 nan 8.150 nan 0.000 0.449 406 A N -0.486 122.429 122.820 0.158 0.000 1.935 406 A HA 0.422 4.742 4.320 0.001 0.000 0.214 406 A C 1.631 179.434 177.584 0.365 0.000 1.178 406 A CA 1.173 53.326 52.037 0.193 0.000 0.640 406 A CB -0.914 18.154 19.000 0.114 0.000 0.825 406 A HN 0.696 nan 8.150 nan 0.000 0.447 407 G N -0.542 108.478 108.800 0.368 0.000 2.543 407 G HA2 0.436 4.396 3.960 0.001 0.000 0.290 407 G HA3 0.436 4.396 3.960 0.001 0.000 0.290 407 G C 0.318 175.493 174.900 0.458 0.000 1.310 407 G CA 0.378 45.642 45.100 0.274 0.000 1.025 407 G HN 0.695 nan 8.290 nan 0.000 0.502 408 S N -1.087 114.620 115.700 0.012 0.000 2.632 408 S HA 0.205 4.676 4.470 0.001 0.000 0.267 408 S C 1.305 175.607 174.600 -0.498 0.000 1.276 408 S CA -0.538 57.645 58.200 -0.028 0.000 0.998 408 S CB 1.374 64.387 63.200 -0.312 0.000 0.953 408 S HN 0.531 nan 8.310 nan 0.000 0.547 409 L N 1.526 121.931 121.223 -1.363 0.000 2.093 409 L HA 0.132 4.473 4.340 0.001 0.000 0.208 409 L C 1.407 177.977 176.870 -0.500 0.000 1.085 409 L CA 1.595 55.548 54.840 -1.479 0.000 0.755 409 L CB -0.815 40.215 42.059 -1.714 0.000 0.904 409 L HN 0.836 nan 8.230 nan 0.000 0.435 410 S N -0.313 115.158 115.700 -0.380 0.000 2.580 410 S HA 0.048 4.518 4.470 0.001 0.000 0.274 410 S C 1.133 175.650 174.600 -0.138 0.000 1.329 410 S CA -0.188 57.900 58.200 -0.187 0.000 1.036 410 S CB 0.452 63.575 63.200 -0.130 0.000 0.919 410 S HN 0.530 nan 8.310 nan 0.000 0.515 411 E N 2.954 123.107 120.200 -0.078 0.000 2.479 411 E HA 0.095 4.445 4.350 0.001 0.000 0.193 411 E C -0.492 176.076 176.600 -0.055 0.000 1.049 411 E CA 0.211 56.579 56.400 -0.054 0.000 0.870 411 E CB 0.112 29.798 29.700 -0.023 0.000 0.944 411 E HN 0.706 nan 8.360 nan 0.000 0.492 412 E N 1.467 121.628 120.200 -0.065 0.000 2.216 412 E HA 0.226 4.576 4.350 0.001 0.000 0.279 412 E C -0.737 175.813 176.600 -0.084 0.000 0.997 412 E CA -0.486 55.883 56.400 -0.051 0.000 0.817 412 E CB 1.304 30.986 29.700 -0.030 0.000 1.096 412 E HN -0.062 nan 8.360 nan 0.000 0.393 413 T N 5.426 119.937 114.554 -0.072 0.000 2.784 413 T HA 0.129 4.480 4.350 0.001 0.000 0.291 413 T C -1.838 172.804 174.700 -0.096 0.000 0.942 413 T CA -1.006 61.038 62.100 -0.093 0.000 1.161 413 T CB 0.049 68.886 68.868 -0.052 0.000 0.885 413 T HN 0.314 nan 8.240 nan 0.000 0.534 414 P HA 0.184 nan 4.420 nan 0.000 0.276 414 P C 0.901 178.077 177.300 -0.206 0.000 1.244 414 P CA -0.679 62.296 63.100 -0.210 0.000 0.801 414 P CB 0.784 32.214 31.700 -0.452 0.000 1.006 415 N N 1.865 120.542 118.700 -0.038 0.000 2.258 415 N HA -0.205 4.536 4.740 0.001 0.000 0.187 415 N C 1.132 176.722 175.510 0.134 0.000 1.012 415 N CA 1.557 54.651 53.050 0.074 0.000 0.870 415 N CB -1.010 37.575 38.487 0.162 0.000 0.977 415 N HN 0.572 nan 8.380 nan 0.000 0.434 416 F N -0.062 120.026 119.950 0.229 0.000 2.732 416 F HA 0.412 4.939 4.527 0.001 0.000 0.303 416 F C 1.445 177.412 175.800 0.278 0.000 1.110 416 F CA -0.882 57.267 58.000 0.247 0.000 1.355 416 F CB -0.277 38.917 39.000 0.323 0.000 1.081 416 F HN 0.025 nan 8.300 nan 0.000 0.565 417 I N -1.262 119.380 120.570 0.120 0.000 3.947 417 I HA 0.450 4.620 4.170 0.001 0.000 0.327 417 I C -0.497 175.686 176.117 0.110 0.000 1.519 417 I CA -0.201 61.250 61.300 0.251 0.000 1.122 417 I CB 0.078 38.334 38.000 0.427 0.000 1.146 417 I HN -0.065 nan 8.210 nan 0.000 0.442 418 I N 3.265 123.883 120.570 0.080 0.000 2.336 418 I HA 0.428 4.599 4.170 0.001 0.000 0.292 418 I C -2.124 174.022 176.117 0.048 0.000 0.991 418 I CA -2.044 59.280 61.300 0.041 0.000 1.227 418 I CB 1.156 39.177 38.000 0.034 0.000 1.366 418 I HN -0.105 nan 8.210 nan 0.000 0.466 419 P HA -0.081 nan 4.420 nan 0.000 0.259 419 P C 0.668 177.989 177.300 0.034 0.000 1.163 419 P CA 0.343 63.455 63.100 0.020 0.000 0.760 419 P CB 0.553 32.252 31.700 -0.003 0.000 0.762 420 S N 2.050 117.776 115.700 0.044 0.000 2.402 420 S HA -0.129 4.342 4.470 0.001 0.000 0.229 420 S C 1.057 175.675 174.600 0.030 0.000 1.021 420 S CA 0.618 58.846 58.200 0.046 0.000 0.974 420 S CB -0.618 62.613 63.200 0.051 0.000 0.800 420 S HN 0.438 nan 8.310 nan 0.000 0.484 426 P HA 0.450 nan 4.420 nan 0.000 0.272 426 P C -2.705 174.582 177.300 -0.022 0.000 1.223 426 P CA -1.139 61.952 63.100 -0.015 0.000 0.784 426 P CB -0.243 31.448 31.700 -0.014 0.000 0.923 427 P HA 0.119 nan 4.420 nan 0.000 0.276 427 P C -0.034 177.250 177.300 -0.027 0.000 1.230 427 P CA -0.020 63.066 63.100 -0.024 0.000 0.776 427 P CB 0.192 31.883 31.700 -0.015 0.000 0.888 428 T N 3.406 117.938 114.554 -0.038 0.000 2.884 428 T HA 0.313 4.664 4.350 0.001 0.000 0.298 428 T C -2.072 172.618 174.700 -0.016 0.000 0.998 428 T CA -1.304 60.776 62.100 -0.033 0.000 1.124 428 T CB -0.557 68.281 68.868 -0.050 0.000 0.931 428 T HN 0.217 nan 8.240 nan 0.000 0.531 429 P HA 0.285 nan 4.420 nan 0.000 0.272 429 P C -1.091 176.230 177.300 0.035 0.000 1.223 429 P CA -0.301 62.803 63.100 0.007 0.000 0.784 429 P CB 0.340 32.041 31.700 0.001 0.000 0.923 430 E N -0.324 119.907 120.200 0.053 0.000 2.437 430 E HA 0.273 4.623 4.350 0.001 0.000 0.238 430 E C -0.214 176.385 176.600 -0.002 0.000 0.969 430 E CA -0.488 55.974 56.400 0.102 0.000 0.759 430 E CB 0.507 30.364 29.700 0.262 0.000 1.283 430 E HN 0.332 nan 8.360 nan 0.000 0.416 431 T N -1.810 112.720 114.554 -0.040 0.000 3.085 431 T HA 0.303 4.654 4.350 0.001 0.000 0.264 431 T C 1.535 176.148 174.700 -0.145 0.000 1.019 431 T CA 0.170 62.220 62.100 -0.083 0.000 0.910 431 T CB 0.529 69.364 68.868 -0.054 0.000 1.059 431 T HN 0.330 nan 8.240 nan 0.000 0.542 432 A N 1.556 124.261 122.820 -0.192 0.000 2.067 432 A HA 0.339 4.660 4.320 0.001 0.000 0.219 432 A C 1.927 179.287 177.584 -0.373 0.000 1.158 432 A CA 0.671 52.561 52.037 -0.246 0.000 0.661 432 A CB -0.555 18.329 19.000 -0.193 0.000 0.801 432 A HN 0.577 nan 8.150 nan 0.000 0.452 433 L N -0.444 120.503 121.223 -0.459 0.000 2.667 433 L HA 0.122 4.462 4.340 0.001 0.000 0.232 433 L C 0.261 176.962 176.870 -0.281 0.000 1.138 433 L CA -0.186 54.400 54.840 -0.423 0.000 0.921 433 L CB -0.045 41.691 42.059 -0.539 0.000 1.180 433 L HN 0.432 nan 8.230 nan 0.000 0.487 434 Q N 0.588 120.246 119.800 -0.238 0.000 2.259 434 Q HA 0.439 4.780 4.340 0.001 0.000 0.246 434 Q C -0.480 175.382 176.000 -0.230 0.000 0.920 434 Q CA -0.322 55.369 55.803 -0.187 0.000 0.895 434 Q CB 2.185 30.847 28.738 -0.126 0.000 1.220 434 Q HN 0.372 nan 8.270 nan 0.000 0.439 435 c N -1.255 117.212 118.600 -0.222 0.000 3.318 435 c HA 0.795 5.366 4.570 0.001 0.000 0.322 435 c C -0.514 173.499 174.090 -0.130 0.000 1.398 435 c CA -0.930 55.250 56.329 -0.249 0.000 1.339 435 c CB 1.355 43.525 42.510 -0.567 0.000 1.668 435 c HN 0.837 nan 8.230 nan 0.000 0.462 436 T N -0.053 114.469 114.554 -0.054 0.000 2.885 436 T HA 0.664 5.015 4.350 0.001 0.000 0.285 436 T C 1.007 175.730 174.700 0.039 0.000 1.019 436 T CA 0.136 62.230 62.100 -0.009 0.000 1.010 436 T CB 1.676 70.551 68.868 0.011 0.000 1.022 436 T HN 1.451 nan 8.240 nan 0.000 0.466 437 A N 1.713 124.551 122.820 0.031 0.000 1.908 437 A HA -0.127 4.193 4.320 0.001 0.000 0.218 437 A C 1.923 179.549 177.584 0.071 0.000 1.181 437 A CA 1.551 53.624 52.037 0.061 0.000 0.627 437 A CB -0.677 18.345 19.000 0.036 0.000 0.818 437 A HN 0.883 nan 8.150 nan 0.000 0.445 438 D N -0.164 120.264 120.400 0.047 0.000 2.087 438 D HA -0.137 4.504 4.640 0.001 0.000 0.192 438 D C 1.550 177.876 176.300 0.045 0.000 0.993 438 D CA 1.538 55.560 54.000 0.037 0.000 0.828 438 D CB -0.240 40.573 40.800 0.022 0.000 0.968 438 D HN 0.204 nan 8.370 nan 0.000 0.448 439 K N -0.677 119.760 120.400 0.060 0.000 2.487 439 K HA 0.102 4.423 4.320 0.001 0.000 0.192 439 K C -0.030 176.634 176.600 0.106 0.000 1.027 439 K CA -0.120 56.203 56.287 0.061 0.000 1.054 439 K CB -0.129 32.403 32.500 0.054 0.000 0.824 439 K HN 0.062 nan 8.250 nan 0.000 0.510 440 F N 2.155 122.081 119.950 -0.041 0.000 2.710 440 F HA 0.286 4.814 4.527 0.001 0.000 0.345 440 F C -2.473 173.300 175.800 -0.045 0.000 1.362 440 F CA -2.597 55.371 58.000 -0.053 0.000 1.175 440 F CB 0.953 39.913 39.000 -0.068 0.000 1.561 440 F HN -0.127 nan 8.300 nan 0.000 0.593 441 P HA 0.075 nan 4.420 nan 0.000 0.272 441 P C -0.662 176.603 177.300 -0.059 0.000 1.223 441 P CA -0.152 62.932 63.100 -0.025 0.000 0.784 441 P CB 0.910 32.581 31.700 -0.047 0.000 0.923 442 D N 0.178 120.579 120.400 0.003 0.000 2.533 442 D HA 0.131 4.772 4.640 0.001 0.000 0.236 442 D C 0.288 176.537 176.300 -0.085 0.000 1.137 442 D CA 1.143 55.110 54.000 -0.055 0.000 0.867 442 D CB -0.041 40.785 40.800 0.044 0.000 1.170 442 D HN 0.146 nan 8.370 nan 0.000 0.474 443 S N 1.975 117.527 115.700 -0.247 0.000 2.557 443 S HA 0.653 5.124 4.470 0.001 0.000 0.291 443 S C -1.459 173.010 174.600 -0.218 0.000 1.116 443 S CA -0.756 57.366 58.200 -0.129 0.000 0.992 443 S CB 0.313 63.410 63.200 -0.172 0.000 1.028 443 S HN 0.253 nan 8.310 nan 0.000 0.484 444 F N 2.179 122.141 119.950 0.020 0.000 2.520 444 F HA 0.625 5.152 4.527 0.001 0.000 0.322 444 F C 1.108 176.939 175.800 0.052 0.000 1.103 444 F CA -0.562 57.462 58.000 0.040 0.000 0.926 444 F CB 1.978 40.993 39.000 0.025 0.000 1.154 444 F HN 0.724 nan 8.300 nan 0.000 0.453 445 G N 0.802 109.742 108.800 0.233 0.000 2.588 445 G HA2 0.537 4.497 3.960 0.001 0.000 0.281 445 G HA3 0.537 4.497 3.960 0.001 0.000 0.281 445 G C -0.662 174.323 174.900 0.141 0.000 1.236 445 G CA -0.561 44.647 45.100 0.180 0.000 0.969 445 G HN 0.865 nan 8.290 nan 0.000 0.504 446 A N -1.304 121.572 122.820 0.094 0.000 2.351 446 A HA 0.395 4.716 4.320 0.001 0.000 0.257 446 A C 0.686 178.288 177.584 0.031 0.000 1.087 446 A CA -0.232 51.839 52.037 0.055 0.000 0.798 446 A CB 0.163 19.189 19.000 0.043 0.000 1.033 446 A HN 1.093 nan 8.150 nan 0.000 0.488 447 c N 2.475 121.087 118.600 0.019 0.000 2.651 447 c HA 0.212 4.783 4.570 0.001 0.000 0.410 447 c C 0.455 174.537 174.090 -0.013 0.000 1.372 447 c CA -0.262 56.070 56.329 0.005 0.000 1.707 447 c CB -1.275 41.237 42.510 0.002 0.000 2.501 447 c HN 0.824 nan 8.230 nan 0.000 0.598 448 D N 4.066 124.447 120.400 -0.031 0.000 2.348 448 D HA 0.061 4.702 4.640 0.001 0.000 0.259 448 D C 1.191 177.473 176.300 -0.029 0.000 1.296 448 D CA -0.024 53.949 54.000 -0.046 0.000 0.931 448 D CB 0.758 41.514 40.800 -0.073 0.000 1.067 448 D HN 0.545 nan 8.370 nan 0.000 0.503 449 V N 1.826 121.726 119.914 -0.022 0.000 3.041 449 V HA -0.124 3.997 4.120 0.001 0.000 0.260 449 V C 2.032 178.117 176.094 -0.015 0.000 1.105 449 V CA 1.226 63.517 62.300 -0.015 0.000 1.125 449 V CB -0.724 31.093 31.823 -0.011 0.000 0.730 449 V HN 0.552 nan 8.190 nan 0.000 0.479 450 Q N 1.200 120.988 119.800 -0.020 0.000 2.049 450 Q HA -0.048 4.293 4.340 0.001 0.000 0.198 450 Q C 2.127 178.117 176.000 -0.018 0.000 0.971 450 Q CA 2.118 57.910 55.803 -0.018 0.000 0.833 450 Q CB -0.280 28.444 28.738 -0.022 0.000 0.896 450 Q HN 0.685 nan 8.270 nan 0.000 0.434 451 A N -0.517 122.289 122.820 -0.023 0.000 2.147 451 A HA 0.081 4.402 4.320 0.001 0.000 0.211 451 A C 1.196 178.771 177.584 -0.015 0.000 1.160 451 A CA 0.479 52.504 52.037 -0.020 0.000 0.781 451 A CB -0.426 18.556 19.000 -0.029 0.000 0.842 451 A HN 0.642 nan 8.150 nan 0.000 0.475 452 c N 0.038 118.629 118.600 -0.015 0.000 4.300 452 c HA -0.095 4.476 4.570 0.001 0.000 0.304 452 c C 0.054 174.140 174.090 -0.006 0.000 1.367 452 c CA 0.749 57.072 56.329 -0.009 0.000 2.032 452 c CB -2.396 40.110 42.510 -0.006 0.000 1.285 452 c HN 0.508 nan 8.230 nan 0.000 0.737 453 K N 0.456 120.849 120.400 -0.012 0.000 2.482 453 K HA 0.734 5.055 4.320 0.001 0.000 0.257 453 K C -0.269 176.328 176.600 -0.004 0.000 0.969 453 K CA -0.558 55.726 56.287 -0.004 0.000 0.842 453 K CB 1.942 34.434 32.500 -0.013 0.000 1.359 453 K HN 0.736 nan 8.250 nan 0.000 0.441 454 R N -0.076 120.440 120.500 0.026 0.000 2.795 454 R HA 0.395 4.736 4.340 0.001 0.000 0.275 454 R C -0.585 175.748 176.300 0.056 0.000 0.981 454 R CA -1.055 55.069 56.100 0.041 0.000 0.917 454 R CB 1.135 31.492 30.300 0.096 0.000 1.202 454 R HN 0.296 nan 8.270 nan 0.000 0.469 455 Q N 2.170 121.993 119.800 0.037 0.000 2.300 455 Q HA 0.038 4.379 4.340 0.001 0.000 0.280 455 Q C -0.968 175.068 176.000 0.059 0.000 1.033 455 Q CA 0.747 56.588 55.803 0.063 0.000 0.903 455 Q CB 0.789 29.612 28.738 0.142 0.000 1.195 455 Q HN 0.579 nan 8.270 nan 0.000 0.386 456 K N 2.938 123.329 120.400 -0.014 0.000 2.450 456 K HA 0.433 4.753 4.320 0.001 0.000 0.257 456 K C -1.325 175.199 176.600 -0.127 0.000 0.953 456 K CA -0.421 55.721 56.287 -0.241 0.000 0.844 456 K CB 1.105 33.437 32.500 -0.281 0.000 1.103 456 K HN 0.667 nan 8.250 nan 0.000 0.429 457 T N 2.136 116.604 114.554 -0.143 0.000 2.797 457 T HA 0.471 4.821 4.350 0.001 0.000 0.279 457 T C -0.898 173.841 174.700 0.064 0.000 0.991 457 T CA -0.567 61.553 62.100 0.033 0.000 0.979 457 T CB 1.421 70.343 68.868 0.089 0.000 0.943 457 T HN 0.784 nan 8.240 nan 0.000 0.444 458 S N 0.797 116.619 115.700 0.202 0.000 2.703 458 S HA 0.637 5.108 4.470 0.001 0.000 0.273 458 S C -1.447 173.222 174.600 0.115 0.000 1.178 458 S CA -0.930 57.398 58.200 0.213 0.000 0.838 458 S CB 1.215 64.431 63.200 0.026 0.000 1.178 458 S HN 0.827 nan 8.310 nan 0.000 0.494 459 c N 1.830 120.474 118.600 0.073 0.000 2.364 459 c HA 0.852 5.422 4.570 0.001 0.000 0.324 459 c C -1.223 172.844 174.090 -0.039 0.000 1.234 459 c CA 0.013 56.298 56.329 -0.073 0.000 1.417 459 c CB -0.178 42.292 42.510 -0.066 0.000 2.101 459 c HN 0.752 nan 8.230 nan 0.000 0.466 460 V N 5.452 125.329 119.914 -0.062 0.000 2.623 460 V HA 0.673 4.793 4.120 0.001 0.000 0.304 460 V C 0.876 176.939 176.094 -0.052 0.000 1.054 460 V CA 0.473 62.747 62.300 -0.044 0.000 0.882 460 V CB 1.491 33.290 31.823 -0.040 0.000 1.002 460 V HN 1.331 nan 8.190 nan 0.000 0.424 461 G N 3.358 112.135 108.800 -0.040 0.000 2.341 461 G HA2 0.046 4.006 3.960 0.001 0.000 0.292 461 G HA3 0.046 4.006 3.960 0.001 0.000 0.292 461 G C 1.199 176.069 174.900 -0.049 0.000 1.021 461 G CA 1.001 46.077 45.100 -0.039 0.000 0.905 461 G HN 2.461 nan 8.290 nan 0.000 0.508 462 G N -2.211 106.551 108.800 -0.063 0.000 2.159 462 G HA2 -0.204 3.757 3.960 0.001 0.000 0.256 462 G HA3 -0.204 3.757 3.960 0.001 0.000 0.256 462 G C 0.109 174.944 174.900 -0.109 0.000 0.977 462 G CA 0.891 45.943 45.100 -0.079 0.000 0.652 462 G HN 1.245 nan 8.290 nan 0.000 0.531 463 Q N -0.520 119.216 119.800 -0.108 0.000 2.365 463 Q HA 0.642 4.983 4.340 0.001 0.000 0.269 463 Q C 0.053 175.966 176.000 -0.145 0.000 1.061 463 Q CA -0.998 54.746 55.803 -0.098 0.000 0.816 463 Q CB 2.297 31.018 28.738 -0.028 0.000 1.325 463 Q HN 0.351 nan 8.270 nan 0.000 0.446 464 I N 2.779 123.244 120.570 -0.174 0.000 2.648 464 I HA -0.055 4.116 4.170 0.001 0.000 0.284 464 I C 0.100 176.219 176.117 0.004 0.000 1.153 464 I CA 0.329 61.473 61.300 -0.259 0.000 1.426 464 I CB 0.464 38.242 38.000 -0.370 0.000 1.381 464 I HN 0.314 nan 8.210 nan 0.000 0.571 465 Q N 4.660 124.451 119.800 -0.016 0.000 2.345 465 Q HA 0.542 4.882 4.340 0.001 0.000 0.268 465 Q C -0.894 175.176 176.000 0.115 0.000 1.054 465 Q CA -0.639 55.191 55.803 0.045 0.000 0.835 465 Q CB 2.196 30.925 28.738 -0.014 0.000 1.339 465 Q HN 0.555 nan 8.270 nan 0.000 0.447 466 S N 0.797 116.580 115.700 0.139 0.000 2.614 466 S HA 0.596 5.066 4.470 0.001 0.000 0.259 466 S C -1.038 173.620 174.600 0.097 0.000 1.118 466 S CA -0.207 58.110 58.200 0.195 0.000 1.065 466 S CB 0.469 63.907 63.200 0.397 0.000 1.121 466 S HN 0.712 nan 8.310 nan 0.000 0.458 467 T N 0.886 115.473 114.554 0.054 0.000 2.778 467 T HA 0.772 5.123 4.350 0.001 0.000 0.293 467 T C -0.792 173.916 174.700 0.013 0.000 1.144 467 T CA -0.775 61.330 62.100 0.008 0.000 1.010 467 T CB 1.627 70.487 68.868 -0.014 0.000 1.325 467 T HN 0.394 nan 8.240 nan 0.000 0.515 468 S N 0.513 116.210 115.700 -0.004 0.000 2.473 468 S HA 0.765 5.235 4.470 0.001 0.000 0.307 468 S C -0.092 174.517 174.600 0.016 0.000 1.094 468 S CA -0.611 57.589 58.200 0.000 0.000 1.070 468 S CB 1.121 64.306 63.200 -0.025 0.000 1.019 468 S HN 1.125 nan 8.310 nan 0.000 0.480 469 V N -0.153 119.789 119.914 0.046 0.000 3.126 469 V HA 0.660 4.780 4.120 0.001 0.000 0.314 469 V C -0.779 175.355 176.094 0.067 0.000 1.138 469 V CA -1.293 61.048 62.300 0.068 0.000 1.034 469 V CB 1.248 33.144 31.823 0.121 0.000 1.075 469 V HN 0.563 nan 8.190 nan 0.000 0.442 470 D N 1.171 121.606 120.400 0.058 0.000 2.488 470 D HA 0.189 4.829 4.640 0.001 0.000 0.238 470 D C 0.326 176.651 176.300 0.042 0.000 1.138 470 D CA 0.221 54.245 54.000 0.039 0.000 0.873 470 D CB 0.502 41.318 40.800 0.027 0.000 1.183 470 D HN 0.887 nan 8.370 nan 0.000 0.458 471 c N 1.620 120.233 118.600 0.022 0.000 2.705 471 c HA 0.245 4.815 4.570 0.001 0.000 0.382 471 c C 1.393 175.472 174.090 -0.017 0.000 1.322 471 c CA -0.662 55.672 56.329 0.008 0.000 2.290 471 c CB -0.021 42.491 42.510 0.002 0.000 2.650 471 c HN 0.700 nan 8.230 nan 0.000 0.695 472 T N -0.017 114.511 114.554 -0.042 0.000 2.903 472 T HA 0.310 4.660 4.350 0.001 0.000 0.314 472 T C 1.125 175.803 174.700 -0.037 0.000 1.078 472 T CA 0.083 62.147 62.100 -0.060 0.000 1.114 472 T CB 0.650 69.470 68.868 -0.080 0.000 0.987 472 T HN 0.882 nan 8.240 nan 0.000 0.548 473 A N 1.830 124.629 122.820 -0.035 0.000 1.927 473 A HA -0.178 4.142 4.320 0.001 0.000 0.220 473 A C 2.059 179.630 177.584 -0.021 0.000 1.185 473 A CA 2.149 54.172 52.037 -0.024 0.000 0.639 473 A CB -1.193 17.793 19.000 -0.023 0.000 0.820 473 A HN 0.933 nan 8.150 nan 0.000 0.451 474 D N -0.574 119.811 120.400 -0.026 0.000 2.149 474 D HA -0.123 4.517 4.640 0.001 0.000 0.198 474 D C 1.929 178.218 176.300 -0.019 0.000 0.990 474 D CA 1.565 55.552 54.000 -0.022 0.000 0.839 474 D CB -0.267 40.517 40.800 -0.027 0.000 0.948 474 D HN 0.700 nan 8.370 nan 0.000 0.460 475 E N -0.167 120.021 120.200 -0.020 0.000 2.299 475 E HA -0.038 4.313 4.350 0.001 0.000 0.193 475 E C 1.980 178.573 176.600 -0.011 0.000 0.998 475 E CA 0.182 56.573 56.400 -0.015 0.000 0.851 475 E CB 0.083 29.774 29.700 -0.014 0.000 0.795 475 E HN 0.370 nan 8.360 nan 0.000 0.492 476 Q N 0.440 120.233 119.800 -0.012 0.000 2.224 476 Q HA -0.126 4.215 4.340 0.001 0.000 0.203 476 Q C 1.372 177.367 176.000 -0.008 0.000 0.970 476 Q CA 1.012 56.809 55.803 -0.009 0.000 0.865 476 Q CB -0.199 28.534 28.738 -0.009 0.000 0.922 476 Q HN 0.346 nan 8.270 nan 0.000 0.445 477 N N 0.793 119.488 118.700 -0.009 0.000 2.430 477 N HA -0.152 4.589 4.740 0.001 0.000 0.186 477 N C 0.833 176.339 175.510 -0.006 0.000 1.032 477 N CA 0.822 53.868 53.050 -0.007 0.000 0.893 477 N CB 0.102 38.584 38.487 -0.008 0.000 0.957 477 N HN 0.286 nan 8.380 nan 0.000 0.442 478 E N -0.416 119.780 120.200 -0.007 0.000 2.481 478 E HA 0.122 4.473 4.350 0.001 0.000 0.198 478 E C -0.009 176.587 176.600 -0.006 0.000 1.027 478 E CA -0.316 56.081 56.400 -0.006 0.000 0.900 478 E CB 0.393 30.089 29.700 -0.006 0.000 0.993 478 E HN 0.301 nan 8.360 nan 0.000 0.482 479 c N 0.000 118.596 118.600 -0.006 0.000 2.653 479 c HA 0.000 4.571 4.570 0.001 0.000 0.325 479 c CA 0.000 56.325 56.329 -0.007 0.000 1.963 479 c CB 0.000 42.506 42.510 -0.006 0.000 2.134 479 c HN 0.000 nan 8.230 nan 0.000 0.568