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 1z44_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARKLFTPITI KDXTLKNRIV XSPXCXYSSH EKDGKLTPFH XAHYISRAIG DATA SEQUENCE QVGLIIVEAS AVNPQGRITD QDLGIWSDEH IEGFAKLTEQ VKEQGSKIGI DATA SEQUENCE QLAHAGRKAE LEGDIFAPSA IAFDEQSATP VEXSAEKVKE TVQEFKQAAA DATA SEQUENCE RAKEAGFDVI EIHAAHGYLI HEFLSPLSNH RTDEYGGSPE NRYRFLREII DATA SEQUENCE DEVKQVWDGP LFVRVSASDY TDKGLDIADH IGFAKWXKEQ GVDLIDCSSG DATA SEQUENCE ALVHADINVF PGYQVSFAEK IREQADXATG AVGXITDGSX AEEILQNGRA DATA SEQUENCE DLIFIGRELL RDPFFARTAA KQLNTEIPAP VQYERGW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.629 177.584 0.075 0.000 1.274 2 A CA 0.000 52.072 52.037 0.058 0.000 0.836 2 A CB 0.000 19.041 19.000 0.069 0.000 0.831 3 R N 0.591 121.162 120.500 0.119 0.000 2.357 3 R HA 0.346 4.697 4.340 0.017 0.000 0.296 3 R C 0.752 177.115 176.300 0.106 0.000 1.052 3 R CA -0.300 55.878 56.100 0.130 0.000 0.988 3 R CB 1.061 31.493 30.300 0.219 0.000 1.025 3 R HN 0.842 nan 8.270 nan 0.000 0.469 4 K N 1.646 122.076 120.400 0.051 0.000 2.103 4 K HA -0.160 4.170 4.320 0.017 0.000 0.207 4 K C 1.741 178.322 176.600 -0.033 0.000 1.048 4 K CA 1.065 57.363 56.287 0.019 0.000 0.930 4 K CB 0.006 32.512 32.500 0.010 0.000 0.716 4 K HN 0.287 nan 8.250 nan 0.000 0.444 5 L N 0.285 121.442 121.223 -0.109 0.000 2.187 5 L HA -0.102 4.248 4.340 0.017 0.000 0.213 5 L C 0.855 177.403 176.870 -0.536 0.000 1.100 5 L CA 1.718 56.351 54.840 -0.345 0.000 0.765 5 L CB -0.142 41.610 42.059 -0.512 0.000 0.904 5 L HN 0.135 nan 8.230 nan 0.000 0.437 6 F N -1.260 118.702 119.950 0.020 0.000 2.772 6 F HA 0.271 4.809 4.527 0.018 0.000 0.302 6 F C 0.560 176.372 175.800 0.019 0.000 1.136 6 F CA -0.468 57.543 58.000 0.018 0.000 1.322 6 F CB -0.056 38.949 39.000 0.009 0.000 0.967 6 F HN -0.224 nan 8.300 nan 0.000 0.513 7 T N 1.646 116.263 114.554 0.105 0.000 2.829 7 T HA 0.321 4.681 4.350 0.017 0.000 0.282 7 T C -2.428 172.306 174.700 0.057 0.000 0.990 7 T CA -1.671 60.477 62.100 0.081 0.000 1.028 7 T CB 1.648 70.550 68.868 0.056 0.000 0.951 7 T HN -0.223 nan 8.240 nan 0.000 0.460 8 P HA 0.336 nan 4.420 nan 0.000 0.270 8 P C -0.735 176.588 177.300 0.039 0.000 1.223 8 P CA -0.333 62.796 63.100 0.047 0.000 0.785 8 P CB 0.598 32.324 31.700 0.043 0.000 0.923 9 I N 0.166 120.760 120.570 0.040 0.000 2.656 9 I HA 0.339 4.519 4.170 0.017 0.000 0.292 9 I C -1.185 174.961 176.117 0.049 0.000 1.144 9 I CA -0.360 60.965 61.300 0.042 0.000 1.038 9 I CB 2.055 40.081 38.000 0.043 0.000 1.244 9 I HN 0.150 nan 8.210 nan 0.000 0.420 10 T N 7.835 122.416 114.554 0.046 0.000 2.797 10 T HA 0.602 4.962 4.350 0.017 0.000 0.279 10 T C -0.414 174.321 174.700 0.059 0.000 0.991 10 T CA -0.268 61.861 62.100 0.047 0.000 0.979 10 T CB 1.073 69.961 68.868 0.032 0.000 0.943 10 T HN 0.312 nan 8.240 nan 0.000 0.444 11 I N 4.407 125.023 120.570 0.075 0.000 2.448 11 I HA 0.327 4.507 4.170 0.017 0.000 0.281 11 I C 0.142 176.299 176.117 0.066 0.000 1.027 11 I CA -0.898 60.460 61.300 0.097 0.000 1.111 11 I CB 1.132 39.239 38.000 0.180 0.000 1.236 11 I HN 0.525 nan 8.210 nan 0.000 0.452 12 K N 3.131 123.555 120.400 0.039 0.000 1.979 12 K HA -0.194 4.136 4.320 0.017 0.000 0.143 12 K C -0.347 176.247 176.600 -0.010 0.000 1.185 12 K CA 1.189 57.477 56.287 0.001 0.000 0.336 12 K CB -1.018 31.468 32.500 -0.022 0.000 0.680 12 K HN 0.579 nan 8.250 nan 0.000 0.783 16 L N 3.831 125.082 121.223 0.047 0.000 2.307 16 L HA 0.483 4.833 4.340 0.017 0.000 0.282 16 L C 1.810 178.707 176.870 0.045 0.000 1.051 16 L CA -0.840 54.028 54.840 0.046 0.000 0.804 16 L CB 1.349 43.441 42.059 0.055 0.000 1.197 16 L HN 0.766 nan 8.230 nan 0.000 0.431 17 K N 1.031 121.460 120.400 0.048 0.000 2.296 17 K HA -0.015 4.316 4.320 0.017 0.000 0.200 17 K C 0.057 176.710 176.600 0.088 0.000 1.048 17 K CA 0.657 56.981 56.287 0.061 0.000 0.966 17 K CB -0.061 32.474 32.500 0.058 0.000 0.754 17 K HN 0.769 nan 8.250 nan 0.000 0.466 18 N N -0.568 118.176 118.700 0.074 0.000 3.039 18 N HA 0.186 4.936 4.740 0.017 0.000 0.257 18 N C -0.763 174.743 175.510 -0.008 0.000 1.497 18 N CA -1.203 51.877 53.050 0.050 0.000 0.861 18 N CB 0.899 39.455 38.487 0.114 0.000 1.479 18 N HN -0.092 nan 8.380 nan 0.000 0.547 19 R N -0.340 120.111 120.500 -0.080 0.000 2.515 19 R HA 0.426 4.776 4.340 0.017 0.000 0.294 19 R C -0.230 176.034 176.300 -0.060 0.000 1.021 19 R CA -0.244 55.822 56.100 -0.057 0.000 1.081 19 R CB -0.391 29.878 30.300 -0.053 0.000 1.263 19 R HN 0.494 nan 8.270 nan 0.000 0.557 20 I N 1.275 121.812 120.570 -0.056 0.000 2.342 20 I HA 0.189 4.369 4.170 0.017 0.000 0.291 20 I C 0.138 176.227 176.117 -0.046 0.000 1.010 20 I CA -0.554 60.744 61.300 -0.003 0.000 1.308 20 I CB 1.414 39.467 38.000 0.088 0.000 1.400 20 I HN -0.221 nan 8.210 nan 0.000 0.488 29 S N -0.564 115.180 115.700 0.074 0.000 2.650 29 S HA 0.068 4.548 4.470 0.017 0.000 0.240 29 S C 0.619 175.217 174.600 -0.004 0.000 1.007 29 S CA -0.112 58.086 58.200 -0.004 0.000 0.984 29 S CB 0.675 63.679 63.200 -0.326 0.000 0.910 29 S HN 0.265 nan 8.310 nan 0.000 0.509 30 S N 3.130 118.868 115.700 0.065 0.000 3.869 30 S HA 0.090 4.570 4.470 0.017 0.000 0.241 30 S C 1.431 175.962 174.600 -0.115 0.000 1.363 30 S CA -0.699 57.448 58.200 -0.088 0.000 0.894 30 S CB -0.407 62.784 63.200 -0.014 0.000 1.519 30 S HN 0.568 nan 8.310 nan 0.000 0.470 31 H N 1.554 120.678 119.070 0.091 0.000 2.457 31 H HA 0.002 4.569 4.556 0.018 0.000 0.297 31 H C 0.946 176.309 175.328 0.058 0.000 1.092 31 H CA 0.759 56.843 56.048 0.059 0.000 1.309 31 H CB -0.051 29.731 29.762 0.033 0.000 1.382 31 H HN 0.516 nan 8.280 nan 0.000 0.535 32 E N 1.307 121.565 120.200 0.096 0.000 2.511 32 E HA -0.038 4.323 4.350 0.017 0.000 0.196 32 E C 0.539 177.190 176.600 0.085 0.000 1.066 32 E CA 0.070 56.526 56.400 0.093 0.000 0.871 32 E CB -0.000 29.740 29.700 0.068 0.000 0.863 32 E HN 0.497 nan 8.360 nan 0.000 0.520 33 K N 0.784 121.237 120.400 0.087 0.000 3.088 33 K HA -0.188 4.143 4.320 0.017 0.000 0.273 33 K C -0.138 176.562 176.600 0.167 0.000 1.111 33 K CA 1.090 57.446 56.287 0.115 0.000 0.803 33 K CB -1.183 31.376 32.500 0.099 0.000 1.226 33 K HN 0.174 nan 8.250 nan 0.000 0.485 34 D N -1.078 119.412 120.400 0.151 0.000 2.479 34 D HA 0.187 4.837 4.640 0.017 0.000 0.218 34 D C 1.052 177.461 176.300 0.182 0.000 1.177 34 D CA 0.430 54.556 54.000 0.212 0.000 0.830 34 D CB 0.346 41.209 40.800 0.105 0.000 1.014 34 D HN 0.288 nan 8.370 nan 0.000 0.503 35 G N 0.557 109.414 108.800 0.095 0.000 2.189 35 G HA2 -0.346 3.624 3.960 0.017 0.000 0.267 35 G HA3 -0.346 3.624 3.960 0.017 0.000 0.267 35 G C 0.245 174.933 174.900 -0.352 0.000 0.975 35 G CA 0.431 45.418 45.100 -0.189 0.000 0.644 35 G HN 0.462 nan 8.290 nan 0.000 0.537 36 K N -0.295 120.000 120.400 -0.176 0.000 2.126 36 K HA 0.616 4.946 4.320 0.017 0.000 0.257 36 K C 0.932 177.348 176.600 -0.307 0.000 1.007 36 K CA -0.694 55.456 56.287 -0.229 0.000 0.928 36 K CB 0.938 33.364 32.500 -0.122 0.000 1.013 36 K HN 0.183 nan 8.250 nan 0.000 0.473 37 L N 1.170 122.167 121.223 -0.377 0.000 2.453 37 L HA 0.176 4.526 4.340 0.017 0.000 0.261 37 L C 0.749 177.595 176.870 -0.039 0.000 1.179 37 L CA 0.101 54.741 54.840 -0.332 0.000 0.813 37 L CB 0.871 42.735 42.059 -0.324 0.000 1.110 37 L HN 0.832 nan 8.230 nan 0.000 0.466 38 T N -2.262 112.451 114.554 0.265 0.000 2.887 38 T HA 0.426 4.787 4.350 0.017 0.000 0.292 38 T C -2.204 172.656 174.700 0.266 0.000 1.087 38 T CA -1.722 60.527 62.100 0.249 0.000 1.009 38 T CB 1.752 70.761 68.868 0.235 0.000 1.203 38 T HN 0.238 nan 8.240 nan 0.000 0.518 39 P HA -0.017 nan 4.420 nan 0.000 0.216 39 P C 1.179 178.576 177.300 0.162 0.000 1.150 39 P CA 0.668 63.865 63.100 0.161 0.000 0.843 39 P CB -0.124 31.659 31.700 0.139 0.000 0.787 40 F N -0.379 119.614 119.950 0.071 0.000 2.102 40 F HA -0.160 4.377 4.527 0.017 0.000 0.298 40 F C 1.583 177.386 175.800 0.005 0.000 1.105 40 F CA 1.233 59.230 58.000 -0.005 0.000 1.239 40 F CB -0.794 38.147 39.000 -0.099 0.000 0.991 40 F HN -0.030 nan 8.300 nan 0.000 0.474 44 H N -0.424 118.369 119.070 -0.462 0.000 2.290 44 H HA -0.143 4.423 4.556 0.017 0.000 0.298 44 H C 1.696 176.842 175.328 -0.303 0.000 1.087 44 H CA 3.019 58.738 56.048 -0.549 0.000 1.291 44 H CB -0.333 28.834 29.762 -0.991 0.000 1.369 44 H HN 0.604 nan 8.280 nan 0.000 0.492 45 Y N -0.410 119.788 120.300 -0.170 0.000 2.206 45 Y HA -0.029 4.532 4.550 0.018 0.000 0.292 45 Y C 2.714 178.572 175.900 -0.071 0.000 1.123 45 Y CA 0.919 58.935 58.100 -0.140 0.000 1.142 45 Y CB -0.017 38.458 38.460 0.023 0.000 1.006 45 Y HN 0.162 nan 8.280 nan 0.000 0.518 46 I N -0.130 120.515 120.570 0.124 0.000 2.361 46 I HA -0.315 3.865 4.170 0.017 0.000 0.251 46 I C 2.463 178.626 176.117 0.077 0.000 1.133 46 I CA 1.566 62.913 61.300 0.079 0.000 1.413 46 I CB -0.518 37.517 38.000 0.058 0.000 1.073 46 I HN 0.257 nan 8.210 nan 0.000 0.424 47 S N 0.958 116.701 115.700 0.072 0.000 2.399 47 S HA -0.176 4.304 4.470 0.017 0.000 0.231 47 S C 2.043 176.802 174.600 0.265 0.000 1.022 47 S CA 0.834 59.135 58.200 0.167 0.000 0.983 47 S CB -0.326 62.945 63.200 0.118 0.000 0.803 47 S HN 0.305 nan 8.310 nan 0.000 0.480 48 R N 1.525 122.118 120.500 0.155 0.000 2.236 48 R HA 0.401 4.752 4.340 0.017 0.000 0.208 48 R C 2.418 178.815 176.300 0.160 0.000 1.036 48 R CA 0.937 57.157 56.100 0.200 0.000 1.001 48 R CB -0.941 29.426 30.300 0.111 0.000 0.896 48 R HN 0.586 nan 8.270 nan 0.000 0.464 49 A N 0.406 123.288 122.820 0.104 0.000 1.898 49 A HA -0.029 4.302 4.320 0.017 0.000 0.214 49 A C 2.019 179.603 177.584 0.001 0.000 1.183 49 A CA 0.908 52.974 52.037 0.049 0.000 0.622 49 A CB -0.361 18.655 19.000 0.026 0.000 0.824 49 A HN 0.192 nan 8.150 nan 0.000 0.444 50 I N 0.037 120.610 120.570 0.005 0.000 2.361 50 I HA -0.194 3.987 4.170 0.017 0.000 0.251 50 I C 2.390 178.373 176.117 -0.224 0.000 1.133 50 I CA 1.111 62.336 61.300 -0.125 0.000 1.413 50 I CB -0.399 37.581 38.000 -0.032 0.000 1.073 50 I HN 0.398 nan 8.210 nan 0.000 0.424 51 G N -0.370 108.413 108.800 -0.029 0.000 2.776 51 G HA2 -0.108 3.862 3.960 0.017 0.000 0.209 51 G HA3 -0.108 3.862 3.960 0.017 0.000 0.209 51 G C 0.706 175.699 174.900 0.155 0.000 1.145 51 G CA 0.029 45.097 45.100 -0.053 0.000 0.791 51 G HN 0.439 nan 8.290 nan 0.000 0.530 52 Q N -1.727 118.117 119.800 0.072 0.000 2.493 52 Q HA -0.152 4.198 4.340 0.017 0.000 0.260 52 Q C 0.379 176.470 176.000 0.153 0.000 0.905 52 Q CA 0.494 56.362 55.803 0.109 0.000 1.140 52 Q CB -2.573 26.272 28.738 0.179 0.000 1.435 52 Q HN 0.367 nan 8.270 nan 0.000 0.581 53 V N 0.555 120.558 119.914 0.148 0.000 2.585 53 V HA 0.203 4.334 4.120 0.017 0.000 0.296 53 V C 2.033 178.178 176.094 0.086 0.000 1.035 53 V CA 1.257 63.640 62.300 0.138 0.000 1.084 53 V CB 1.277 33.179 31.823 0.131 0.000 0.953 53 V HN 0.507 nan 8.190 nan 0.000 0.483 54 G N 4.643 113.487 108.800 0.073 0.000 2.440 54 G HA2 -0.091 3.879 3.960 0.017 0.000 0.218 54 G HA3 -0.091 3.879 3.960 0.017 0.000 0.218 54 G C 0.268 175.182 174.900 0.024 0.000 1.154 54 G CA 0.816 45.945 45.100 0.047 0.000 0.767 54 G HN 0.518 nan 8.290 nan 0.000 0.552 55 L N -0.230 120.994 121.223 0.002 0.000 2.438 55 L HA 0.636 4.986 4.340 0.017 0.000 0.270 55 L C -1.303 175.551 176.870 -0.026 0.000 0.972 55 L CA -0.900 53.932 54.840 -0.014 0.000 0.831 55 L CB 2.060 44.107 42.059 -0.021 0.000 1.273 55 L HN 0.023 nan 8.230 nan 0.000 0.405 56 I N 6.113 126.682 120.570 -0.002 0.000 2.362 56 I HA 0.407 4.587 4.170 0.017 0.000 0.289 56 I C -0.641 175.479 176.117 0.005 0.000 0.994 56 I CA -0.568 60.747 61.300 0.026 0.000 1.158 56 I CB 1.500 39.537 38.000 0.062 0.000 1.315 56 I HN 0.402 nan 8.210 nan 0.000 0.451 57 I N 7.396 127.981 120.570 0.025 0.000 2.312 57 I HA 0.243 4.424 4.170 0.017 0.000 0.290 57 I C 0.342 176.471 176.117 0.020 0.000 1.008 57 I CA -0.609 60.696 61.300 0.009 0.000 1.226 57 I CB 1.327 39.369 38.000 0.070 0.000 1.371 57 I HN 0.146 nan 8.210 nan 0.000 0.468 58 V N 6.810 126.654 119.914 -0.117 0.000 2.740 58 V HA -0.008 4.122 4.120 0.017 0.000 0.303 58 V C 1.053 177.150 176.094 0.006 0.000 1.054 58 V CA -0.557 61.633 62.300 -0.183 0.000 1.106 58 V CB 0.452 32.106 31.823 -0.282 0.000 0.957 58 V HN 0.874 nan 8.190 nan 0.000 0.486 59 E N 3.940 124.257 120.200 0.195 0.000 2.485 59 E HA 0.126 4.486 4.350 0.017 0.000 0.266 59 E C 0.282 176.913 176.600 0.051 0.000 1.090 59 E CA -0.122 56.374 56.400 0.160 0.000 0.987 59 E CB 0.455 30.280 29.700 0.208 0.000 0.974 59 E HN 0.821 nan 8.360 nan 0.000 0.455 60 A N 2.591 125.445 122.820 0.057 0.000 2.563 60 A HA 0.059 4.389 4.320 0.017 0.000 0.256 60 A C -0.303 177.274 177.584 -0.011 0.000 1.056 60 A CA 0.315 52.382 52.037 0.050 0.000 0.775 60 A CB -0.251 18.815 19.000 0.110 0.000 0.973 60 A HN 0.469 nan 8.150 nan 0.000 0.516 61 S N 1.985 117.655 115.700 -0.051 0.000 2.530 61 S HA 0.567 5.047 4.470 0.017 0.000 0.322 61 S C 0.349 174.905 174.600 -0.073 0.000 1.085 61 S CA -0.051 58.108 58.200 -0.069 0.000 1.096 61 S CB 1.444 64.574 63.200 -0.117 0.000 0.988 61 S HN 1.271 nan 8.310 nan 0.000 0.466 62 A N 2.267 125.081 122.820 -0.010 0.000 2.520 62 A HA 0.288 4.619 4.320 0.017 0.000 0.245 62 A C 1.318 178.936 177.584 0.058 0.000 1.072 62 A CA -0.401 51.636 52.037 -0.000 0.000 0.761 62 A CB -0.052 18.979 19.000 0.050 0.000 1.004 62 A HN 1.216 nan 8.150 nan 0.000 0.499 63 V N 0.398 120.230 119.914 -0.137 0.000 3.541 63 V HA 0.181 4.311 4.120 0.017 0.000 0.267 63 V C 0.515 176.609 176.094 -0.000 0.000 1.213 63 V CA 0.953 63.161 62.300 -0.152 0.000 1.149 63 V CB -0.943 30.526 31.823 -0.589 0.000 0.822 63 V HN 0.823 nan 8.190 nan 0.000 0.462 64 N N 0.358 119.017 118.700 -0.068 0.000 2.324 64 N HA 0.337 5.088 4.740 0.017 0.000 0.285 64 N C -2.509 172.673 175.510 -0.547 0.000 1.076 64 N CA -1.145 51.770 53.050 -0.225 0.000 0.864 64 N CB 2.649 41.054 38.487 -0.137 0.000 1.632 64 N HN -0.114 nan 8.380 nan 0.000 0.478 65 P HA -0.157 nan 4.420 nan 0.000 0.217 65 P C 0.750 177.708 177.300 -0.571 0.000 1.148 65 P CA 1.372 63.706 63.100 -1.276 0.000 0.828 65 P CB 0.556 31.482 31.700 -1.290 0.000 0.783 66 Q N 0.004 119.581 119.800 -0.371 0.000 2.444 66 Q HA 0.138 4.489 4.340 0.017 0.000 0.206 66 Q C 1.761 177.616 176.000 -0.241 0.000 0.948 66 Q CA 0.680 56.378 55.803 -0.175 0.000 0.946 66 Q CB -1.105 27.652 28.738 0.032 0.000 1.027 66 Q HN 0.213 nan 8.270 nan 0.000 0.513 67 G N -0.791 107.707 108.800 -0.503 0.000 3.233 67 G HA2 0.096 4.066 3.960 0.017 0.000 0.234 67 G HA3 0.096 4.066 3.960 0.017 0.000 0.234 67 G C 0.110 174.741 174.900 -0.448 0.000 1.137 67 G CA -0.440 44.105 45.100 -0.925 0.000 0.763 67 G HN 0.103 nan 8.290 nan 0.000 0.549 68 R N -0.278 120.063 120.500 -0.264 0.000 2.582 68 R HA 0.373 4.723 4.340 0.017 0.000 0.271 68 R C 1.071 177.308 176.300 -0.105 0.000 1.078 68 R CA -0.409 55.612 56.100 -0.131 0.000 1.127 68 R CB 1.146 31.419 30.300 -0.046 0.000 1.038 68 R HN 0.076 nan 8.270 nan 0.000 0.500 69 I N 0.144 120.671 120.570 -0.073 0.000 2.277 69 I HA -0.127 4.054 4.170 0.017 0.000 0.243 69 I C 1.217 177.365 176.117 0.052 0.000 1.094 69 I CA 1.089 62.376 61.300 -0.022 0.000 1.393 69 I CB -0.063 37.950 38.000 0.022 0.000 1.078 69 I HN 0.695 nan 8.210 nan 0.000 0.417 70 T N -2.861 111.752 114.554 0.098 0.000 2.883 70 T HA 0.211 4.571 4.350 0.017 0.000 0.296 70 T C -0.020 174.738 174.700 0.097 0.000 1.117 70 T CA -0.638 61.527 62.100 0.109 0.000 1.006 70 T CB 1.865 70.843 68.868 0.184 0.000 1.191 70 T HN 0.164 nan 8.240 nan 0.000 0.508 71 D N -0.203 120.246 120.400 0.081 0.000 2.378 71 D HA -0.029 4.621 4.640 0.017 0.000 0.227 71 D C 1.159 177.528 176.300 0.114 0.000 1.012 71 D CA 0.529 54.579 54.000 0.084 0.000 0.905 71 D CB -0.127 40.711 40.800 0.062 0.000 0.895 71 D HN 0.684 nan 8.370 nan 0.000 0.532 72 Q N -0.188 119.695 119.800 0.138 0.000 2.219 72 Q HA 0.103 4.454 4.340 0.017 0.000 0.209 72 Q C -0.439 175.639 176.000 0.129 0.000 0.854 72 Q CA -0.334 55.557 55.803 0.145 0.000 0.960 72 Q CB 0.546 29.397 28.738 0.188 0.000 1.116 72 Q HN 0.245 nan 8.270 nan 0.000 0.500 73 D N 0.427 120.894 120.400 0.112 0.000 2.344 73 D HA 0.172 4.822 4.640 0.017 0.000 0.244 73 D C 0.043 176.355 176.300 0.020 0.000 1.134 73 D CA -0.063 53.965 54.000 0.047 0.000 0.930 73 D CB 0.977 41.802 40.800 0.041 0.000 1.175 73 D HN 0.043 nan 8.370 nan 0.000 0.437 74 L N 0.346 121.545 121.223 -0.039 0.000 2.436 74 L HA 0.506 4.856 4.340 0.017 0.000 0.265 74 L C 1.074 177.853 176.870 -0.151 0.000 1.168 74 L CA -0.142 54.609 54.840 -0.147 0.000 0.815 74 L CB 0.778 42.767 42.059 -0.116 0.000 1.109 74 L HN 0.365 nan 8.230 nan 0.000 0.462 75 G N 1.161 109.676 108.800 -0.476 0.000 2.605 75 G HA2 0.629 4.600 3.960 0.017 0.000 0.296 75 G HA3 0.629 4.600 3.960 0.017 0.000 0.296 75 G C -0.730 173.623 174.900 -0.911 0.000 1.304 75 G CA -0.288 44.425 45.100 -0.646 0.000 0.941 75 G HN 0.635 nan 8.290 nan 0.000 0.475 76 I N 0.304 120.612 120.570 -0.436 0.000 3.554 76 I HA 0.227 4.407 4.170 0.017 0.000 0.321 76 I C 0.549 176.707 176.117 0.067 0.000 1.484 76 I CA -0.652 60.570 61.300 -0.130 0.000 0.975 76 I CB 0.078 38.020 38.000 -0.097 0.000 1.528 76 I HN 0.691 nan 8.210 nan 0.000 0.609 77 W N 0.891 122.303 121.300 0.188 0.000 3.197 77 W HA 0.470 5.138 4.660 0.014 0.000 0.274 77 W C 0.387 176.970 176.519 0.106 0.000 1.297 77 W CA -0.263 57.139 57.345 0.096 0.000 1.662 77 W CB -0.396 29.087 29.460 0.039 0.000 1.106 77 W HN 0.144 nan 8.180 nan 0.000 0.663 78 S N 0.595 116.241 115.700 -0.091 0.000 2.542 78 S HA 0.219 4.700 4.470 0.017 0.000 0.293 78 S C 0.620 175.103 174.600 -0.195 0.000 1.089 78 S CA -0.498 57.572 58.200 -0.217 0.000 0.961 78 S CB 1.251 64.099 63.200 -0.587 0.000 1.062 78 S HN 0.035 nan 8.310 nan 0.000 0.483 79 D N 1.819 122.152 120.400 -0.111 0.000 2.310 79 D HA -0.044 4.607 4.640 0.017 0.000 0.212 79 D C 1.254 177.480 176.300 -0.123 0.000 0.965 79 D CA 0.761 54.719 54.000 -0.071 0.000 0.879 79 D CB 0.191 40.968 40.800 -0.038 0.000 0.921 79 D HN 0.598 nan 8.370 nan 0.000 0.510 80 E N 0.145 120.195 120.200 -0.250 0.000 2.338 80 E HA -0.121 4.239 4.350 0.017 0.000 0.197 80 E C 1.490 177.914 176.600 -0.293 0.000 1.007 80 E CA 0.585 56.820 56.400 -0.275 0.000 0.849 80 E CB -0.134 29.366 29.700 -0.334 0.000 0.774 80 E HN 0.552 nan 8.360 nan 0.000 0.506 81 H N -0.012 118.937 119.070 -0.200 0.000 2.535 81 H HA 0.134 4.699 4.556 0.016 0.000 0.273 81 H C 2.190 177.461 175.328 -0.095 0.000 0.983 81 H CA 0.205 56.106 56.048 -0.246 0.000 1.238 81 H CB 0.137 29.742 29.762 -0.262 0.000 1.412 81 H HN 0.169 nan 8.280 nan 0.000 0.562 82 I N 0.820 121.447 120.570 0.094 0.000 2.163 82 I HA -0.263 3.917 4.170 0.017 0.000 0.243 82 I C 2.640 178.797 176.117 0.066 0.000 1.085 82 I CA 1.385 62.761 61.300 0.127 0.000 1.347 82 I CB -0.205 37.834 38.000 0.067 0.000 1.044 82 I HN 0.241 nan 8.210 nan 0.000 0.408 83 E N 1.256 121.453 120.200 -0.005 0.000 2.049 83 E HA -0.237 4.123 4.350 0.017 0.000 0.198 83 E C 2.267 178.841 176.600 -0.045 0.000 1.007 83 E CA 1.705 58.088 56.400 -0.027 0.000 0.809 83 E CB -0.288 29.385 29.700 -0.046 0.000 0.749 83 E HN 0.516 nan 8.360 nan 0.000 0.450 84 G N -0.096 108.642 108.800 -0.104 0.000 2.421 84 G HA2 -0.249 3.721 3.960 0.017 0.000 0.216 84 G HA3 -0.249 3.721 3.960 0.017 0.000 0.216 84 G C 1.393 176.215 174.900 -0.129 0.000 1.171 84 G CA 0.691 45.692 45.100 -0.165 0.000 0.775 84 G HN 0.310 nan 8.290 nan 0.000 0.543 85 F N 1.566 121.482 119.950 -0.056 0.000 2.171 85 F HA -0.016 4.521 4.527 0.017 0.000 0.300 85 F C 3.098 178.782 175.800 -0.194 0.000 1.090 85 F CA 0.502 58.450 58.000 -0.086 0.000 1.293 85 F CB 0.093 39.124 39.000 0.051 0.000 1.013 85 F HN 0.249 nan 8.300 nan 0.000 0.486 86 A N 0.242 123.091 122.820 0.049 0.000 1.933 86 A HA -0.210 4.121 4.320 0.017 0.000 0.218 86 A C 2.111 179.655 177.584 -0.067 0.000 1.175 86 A CA 1.620 53.631 52.037 -0.043 0.000 0.628 86 A CB -0.493 18.496 19.000 -0.018 0.000 0.814 86 A HN 0.322 nan 8.150 nan 0.000 0.444 87 K N -0.970 119.403 120.400 -0.044 0.000 2.057 87 K HA -0.043 4.287 4.320 0.017 0.000 0.206 87 K C 1.918 178.488 176.600 -0.050 0.000 1.050 87 K CA 1.218 57.479 56.287 -0.043 0.000 0.935 87 K CB -0.323 32.158 32.500 -0.031 0.000 0.715 87 K HN 0.389 nan 8.250 nan 0.000 0.439 88 L N 1.525 122.721 121.223 -0.045 0.000 2.027 88 L HA -0.175 4.175 4.340 0.017 0.000 0.206 88 L C 2.405 179.199 176.870 -0.127 0.000 1.074 88 L CA 2.206 57.021 54.840 -0.042 0.000 0.745 88 L CB -0.983 41.087 42.059 0.019 0.000 0.898 88 L HN 0.324 nan 8.230 nan 0.000 0.433 89 T N -3.317 111.085 114.554 -0.252 0.000 2.788 89 T HA -0.239 4.122 4.350 0.017 0.000 0.268 89 T C 1.789 176.377 174.700 -0.186 0.000 1.044 89 T CA 1.350 63.249 62.100 -0.336 0.000 1.139 89 T CB -0.615 67.917 68.868 -0.560 0.000 0.867 89 T HN 0.567 nan 8.240 nan 0.000 0.454 90 E N 0.484 120.602 120.200 -0.138 0.000 2.058 90 E HA -0.221 4.139 4.350 0.017 0.000 0.194 90 E C 2.489 179.047 176.600 -0.070 0.000 0.997 90 E CA 1.137 57.483 56.400 -0.090 0.000 0.801 90 E CB -0.069 29.590 29.700 -0.068 0.000 0.746 90 E HN 0.446 nan 8.360 nan 0.000 0.450 91 Q N 0.028 119.793 119.800 -0.059 0.000 2.123 91 Q HA -0.084 4.267 4.340 0.017 0.000 0.199 91 Q C 2.400 178.378 176.000 -0.038 0.000 0.966 91 Q CA 0.925 56.704 55.803 -0.040 0.000 0.845 91 Q CB -0.204 28.522 28.738 -0.020 0.000 0.907 91 Q HN 0.265 nan 8.270 nan 0.000 0.439 92 V N 1.432 121.319 119.914 -0.045 0.000 2.358 92 V HA -0.238 3.892 4.120 0.017 0.000 0.246 92 V C 2.175 178.243 176.094 -0.044 0.000 1.047 92 V CA 1.733 64.013 62.300 -0.033 0.000 1.035 92 V CB -0.364 31.435 31.823 -0.040 0.000 0.658 92 V HN 0.329 nan 8.190 nan 0.000 0.452 93 K N -0.359 120.004 120.400 -0.061 0.000 2.148 93 K HA -0.162 4.169 4.320 0.017 0.000 0.204 93 K C 2.153 178.723 176.600 -0.050 0.000 1.050 93 K CA 1.215 57.470 56.287 -0.054 0.000 0.942 93 K CB -0.137 32.325 32.500 -0.063 0.000 0.724 93 K HN 0.480 nan 8.250 nan 0.000 0.446 94 E N 0.549 120.718 120.200 -0.052 0.000 2.204 94 E HA -0.153 4.207 4.350 0.017 0.000 0.194 94 E C 1.535 178.098 176.600 -0.062 0.000 0.989 94 E CA 0.762 57.130 56.400 -0.053 0.000 0.824 94 E CB 0.290 29.959 29.700 -0.050 0.000 0.756 94 E HN 0.209 nan 8.360 nan 0.000 0.477 95 Q N -1.075 118.688 119.800 -0.062 0.000 2.444 95 Q HA 0.055 4.405 4.340 0.017 0.000 0.206 95 Q C 1.110 177.062 176.000 -0.081 0.000 0.948 95 Q CA 0.816 56.570 55.803 -0.081 0.000 0.946 95 Q CB 1.201 29.896 28.738 -0.070 0.000 1.027 95 Q HN 0.421 nan 8.270 nan 0.000 0.513 96 G N -0.133 108.632 108.800 -0.059 0.000 2.179 96 G HA2 -0.191 3.779 3.960 0.017 0.000 0.220 96 G HA3 -0.191 3.779 3.960 0.017 0.000 0.220 96 G C 0.209 175.095 174.900 -0.024 0.000 0.990 96 G CA 0.245 45.317 45.100 -0.047 0.000 0.646 96 G HN 0.273 nan 8.290 nan 0.000 0.517 97 S N 0.251 115.940 115.700 -0.018 0.000 2.681 97 S HA 0.778 5.258 4.470 0.017 0.000 0.299 97 S C -0.031 174.564 174.600 -0.009 0.000 1.113 97 S CA -0.831 57.368 58.200 -0.002 0.000 1.013 97 S CB 1.927 65.134 63.200 0.011 0.000 1.076 97 S HN 0.276 nan 8.310 nan 0.000 0.534 98 K N 1.190 121.590 120.400 -0.000 0.000 2.095 98 K HA 0.578 4.908 4.320 0.017 0.000 0.252 98 K C -0.654 175.941 176.600 -0.009 0.000 0.977 98 K CA -0.502 55.782 56.287 -0.004 0.000 0.900 98 K CB 1.496 34.002 32.500 0.009 0.000 1.060 98 K HN 0.628 nan 8.250 nan 0.000 0.449 99 I N -0.271 120.293 120.570 -0.010 0.000 2.686 99 I HA 0.545 4.725 4.170 0.017 0.000 0.295 99 I C -0.532 175.642 176.117 0.095 0.000 1.114 99 I CA -0.445 60.860 61.300 0.009 0.000 1.038 99 I CB 2.162 40.129 38.000 -0.056 0.000 1.238 99 I HN 0.654 nan 8.210 nan 0.000 0.420 100 G N 6.400 115.241 108.800 0.067 0.000 2.714 100 G HA2 0.704 4.674 3.960 0.017 0.000 0.292 100 G HA3 0.704 4.674 3.960 0.017 0.000 0.292 100 G C -1.961 172.797 174.900 -0.236 0.000 1.308 100 G CA -0.636 44.431 45.100 -0.055 0.000 0.964 100 G HN 0.648 nan 8.290 nan 0.000 0.484 101 I N -0.653 119.541 120.570 -0.626 0.000 2.686 101 I HA 0.452 4.632 4.170 0.017 0.000 0.295 101 I C -0.833 174.984 176.117 -0.500 0.000 1.114 101 I CA -0.853 59.962 61.300 -0.807 0.000 1.038 101 I CB 2.409 39.376 38.000 -1.722 0.000 1.238 101 I HN 0.501 nan 8.210 nan 0.000 0.420 102 Q N 7.475 127.085 119.800 -0.317 0.000 2.360 102 Q HA 0.449 4.799 4.340 0.017 0.000 0.254 102 Q C -1.609 174.306 176.000 -0.142 0.000 0.975 102 Q CA -0.687 55.014 55.803 -0.170 0.000 0.912 102 Q CB 1.089 29.774 28.738 -0.088 0.000 1.212 102 Q HN 0.637 nan 8.270 nan 0.000 0.452 103 L N 3.280 124.444 121.223 -0.098 0.000 2.319 103 L HA 0.618 4.969 4.340 0.017 0.000 0.280 103 L C -0.077 176.886 176.870 0.154 0.000 1.099 103 L CA -0.380 54.433 54.840 -0.046 0.000 0.828 103 L CB 0.908 42.970 42.059 0.004 0.000 1.150 103 L HN 0.690 nan 8.230 nan 0.000 0.442 104 A N 3.062 125.903 122.820 0.035 0.000 2.569 104 A HA 0.758 5.088 4.320 0.017 0.000 0.290 104 A C -1.470 176.132 177.584 0.029 0.000 1.136 104 A CA -0.466 51.650 52.037 0.132 0.000 0.710 104 A CB 1.927 20.988 19.000 0.101 0.000 1.303 104 A HN 0.739 nan 8.150 nan 0.000 0.413 105 H N 0.245 119.340 119.070 0.041 0.000 3.179 105 H HA 0.512 5.079 4.556 0.018 0.000 0.331 105 H C 0.311 175.654 175.328 0.025 0.000 1.013 105 H CA 0.143 56.210 56.048 0.032 0.000 1.430 105 H CB 1.761 31.624 29.762 0.167 0.000 1.895 105 H HN 0.816 nan 8.280 nan 0.000 0.468 106 A N 3.683 126.492 122.820 -0.019 0.000 2.172 106 A HA 0.192 4.523 4.320 0.017 0.000 0.216 106 A C 1.742 179.527 177.584 0.336 0.000 1.154 106 A CA 1.335 53.379 52.037 0.012 0.000 0.701 106 A CB -0.588 18.325 19.000 -0.145 0.000 0.789 106 A HN 1.198 nan 8.150 nan 0.000 0.465 107 G N 0.675 109.790 108.800 0.526 0.000 2.634 107 G HA2 -0.462 3.509 3.960 0.017 0.000 0.309 107 G HA3 -0.462 3.509 3.960 0.017 0.000 0.309 107 G C 1.035 176.077 174.900 0.237 0.000 1.265 107 G CA 1.286 46.623 45.100 0.395 0.000 0.998 107 G HN 1.178 nan 8.290 nan 0.000 0.551 108 R N 0.856 121.448 120.500 0.154 0.000 2.316 108 R HA 0.167 4.517 4.340 0.017 0.000 0.202 108 R C 1.675 178.016 176.300 0.069 0.000 1.029 108 R CA 1.651 57.804 56.100 0.088 0.000 1.018 108 R CB -0.162 30.174 30.300 0.059 0.000 0.888 108 R HN 0.478 nan 8.270 nan 0.000 0.471 109 K N 0.870 121.319 120.400 0.082 0.000 2.387 109 K HA 0.245 4.575 4.320 0.017 0.000 0.198 109 K C -0.047 176.589 176.600 0.061 0.000 1.022 109 K CA 0.019 56.309 56.287 0.005 0.000 1.128 109 K CB 1.092 33.572 32.500 -0.033 0.000 0.853 109 K HN 0.197 nan 8.250 nan 0.000 0.523 110 A N 2.001 124.860 122.820 0.065 0.000 2.454 110 A HA 0.044 4.375 4.320 0.017 0.000 0.260 110 A C -0.277 177.316 177.584 0.015 0.000 1.106 110 A CA -0.029 52.023 52.037 0.025 0.000 0.780 110 A CB 0.022 19.030 19.000 0.014 0.000 1.044 110 A HN 0.269 nan 8.150 nan 0.000 0.498 111 E N 2.429 122.637 120.200 0.013 0.000 2.360 111 E HA 0.397 4.757 4.350 0.017 0.000 0.253 111 E C -0.986 175.617 176.600 0.004 0.000 1.189 111 E CA 0.096 56.504 56.400 0.012 0.000 1.252 111 E CB 0.084 29.795 29.700 0.017 0.000 1.408 111 E HN 0.602 nan 8.360 nan 0.000 0.464 112 L N 0.172 121.391 121.223 -0.007 0.000 2.333 112 L HA 0.440 4.790 4.340 0.017 0.000 0.263 112 L C 0.276 177.134 176.870 -0.020 0.000 1.014 112 L CA -1.167 53.664 54.840 -0.014 0.000 0.820 112 L CB 1.994 44.036 42.059 -0.029 0.000 1.352 112 L HN 0.139 nan 8.230 nan 0.000 0.421 113 E N 0.551 120.740 120.200 -0.018 0.000 2.366 113 E HA 0.527 4.888 4.350 0.017 0.000 0.266 113 E C 0.128 176.710 176.600 -0.031 0.000 1.051 113 E CA 0.181 56.568 56.400 -0.021 0.000 0.884 113 E CB 1.195 30.887 29.700 -0.014 0.000 1.006 113 E HN 0.805 nan 8.360 nan 0.000 0.417 114 G N 2.407 111.184 108.800 -0.039 0.000 2.712 114 G HA2 -0.175 3.796 3.960 0.017 0.000 0.683 114 G HA3 -0.175 3.796 3.960 0.017 0.000 0.683 114 G C -1.069 173.775 174.900 -0.093 0.000 1.320 114 G CA -0.941 44.129 45.100 -0.050 0.000 0.847 114 G HN 0.537 nan 8.290 nan 0.000 0.553 115 D N 0.211 120.527 120.400 -0.140 0.000 2.443 115 D HA 0.453 5.103 4.640 0.017 0.000 0.239 115 D C 1.225 177.271 176.300 -0.423 0.000 1.136 115 D CA 0.988 54.806 54.000 -0.303 0.000 0.879 115 D CB 0.720 41.278 40.800 -0.403 0.000 1.195 115 D HN 0.817 nan 8.370 nan 0.000 0.443 116 I N -1.902 118.395 120.570 -0.456 0.000 2.797 116 I HA 0.650 4.831 4.170 0.017 0.000 0.307 116 I C -0.771 175.027 176.117 -0.532 0.000 1.033 116 I CA -0.959 60.156 61.300 -0.307 0.000 1.071 116 I CB 1.420 39.373 38.000 -0.079 0.000 1.255 116 I HN -0.018 nan 8.210 nan 0.000 0.445 117 F N 2.035 122.029 119.950 0.073 0.000 2.579 117 F HA 0.931 5.474 4.527 0.026 0.000 0.324 117 F C 0.373 176.188 175.800 0.026 0.000 1.058 117 F CA -0.555 57.469 58.000 0.040 0.000 0.944 117 F CB 1.987 41.008 39.000 0.035 0.000 1.245 117 F HN 0.828 nan 8.300 nan 0.000 0.477 118 A N 1.141 124.049 122.820 0.147 0.000 2.564 118 A HA 0.649 4.979 4.320 0.017 0.000 0.291 118 A C -2.444 175.030 177.584 -0.182 0.000 1.102 118 A CA -1.110 50.923 52.037 -0.007 0.000 0.660 118 A CB 0.906 19.877 19.000 -0.049 0.000 1.283 118 A HN 0.404 nan 8.150 nan 0.000 0.430 119 P HA 0.059 nan 4.420 nan 0.000 0.219 119 P C 0.424 177.478 177.300 -0.411 0.000 1.150 119 P CA 1.091 63.647 63.100 -0.906 0.000 0.814 119 P CB 0.308 31.001 31.700 -1.679 0.000 0.787 120 S N -1.226 114.295 115.700 -0.298 0.000 2.564 120 S HA 0.575 5.055 4.470 0.017 0.000 0.274 120 S C -0.486 174.023 174.600 -0.151 0.000 1.124 120 S CA -0.541 57.544 58.200 -0.193 0.000 0.869 120 S CB 1.886 64.951 63.200 -0.226 0.000 1.105 120 S HN 0.088 nan 8.310 nan 0.000 0.472 121 A N 2.424 125.180 122.820 -0.106 0.000 3.026 121 A HA 0.486 4.817 4.320 0.017 0.000 0.272 121 A C -0.266 177.261 177.584 -0.095 0.000 1.782 121 A CA 0.072 52.057 52.037 -0.085 0.000 1.451 121 A CB -1.154 17.811 19.000 -0.058 0.000 1.081 121 A HN 0.635 nan 8.150 nan 0.000 0.611 122 I N 1.341 121.841 120.570 -0.116 0.000 2.478 122 I HA 0.436 4.616 4.170 0.017 0.000 0.287 122 I C 0.566 176.642 176.117 -0.069 0.000 1.042 122 I CA -0.557 60.673 61.300 -0.116 0.000 1.067 122 I CB 1.892 39.772 38.000 -0.200 0.000 1.233 122 I HN 0.430 nan 8.210 nan 0.000 0.431 123 A N 4.619 127.415 122.820 -0.041 0.000 2.386 123 A HA 0.212 4.542 4.320 0.017 0.000 0.248 123 A C 0.639 178.238 177.584 0.025 0.000 1.082 123 A CA -0.068 51.973 52.037 0.006 0.000 0.789 123 A CB 0.161 19.165 19.000 0.006 0.000 1.025 123 A HN 0.783 nan 8.150 nan 0.000 0.490 124 F N 1.306 121.219 119.950 -0.062 0.000 2.095 124 F HA -0.022 4.515 4.527 0.017 0.000 0.298 124 F C 0.702 176.455 175.800 -0.079 0.000 1.104 124 F CA 2.338 60.286 58.000 -0.087 0.000 1.232 124 F CB 0.061 39.014 39.000 -0.078 0.000 0.987 124 F HN 0.764 nan 8.300 nan 0.000 0.475 125 D N -2.270 118.030 120.400 -0.167 0.000 2.779 125 D HA 0.047 4.697 4.640 0.017 0.000 0.331 125 D C 0.646 176.934 176.300 -0.020 0.000 1.331 125 D CA -0.053 53.828 54.000 -0.199 0.000 0.866 125 D CB 0.138 40.782 40.800 -0.261 0.000 1.409 125 D HN 0.102 nan 8.370 nan 0.000 0.486 126 E N -1.141 119.054 120.200 -0.007 0.000 2.171 126 E HA -0.232 4.129 4.350 0.017 0.000 0.197 126 E C 0.666 177.285 176.600 0.032 0.000 0.997 126 E CA 1.280 57.684 56.400 0.008 0.000 0.810 126 E CB 0.088 29.788 29.700 0.000 0.000 0.738 126 E HN 0.289 nan 8.360 nan 0.000 0.467 127 Q N 0.290 120.129 119.800 0.066 0.000 2.222 127 Q HA 0.205 4.556 4.340 0.017 0.000 0.206 127 Q C -0.438 175.617 176.000 0.092 0.000 0.877 127 Q CA 0.062 55.908 55.803 0.073 0.000 0.958 127 Q CB 1.347 30.134 28.738 0.082 0.000 1.075 127 Q HN -0.003 nan 8.270 nan 0.000 0.483 128 S N 0.206 115.967 115.700 0.102 0.000 2.568 128 S HA 0.725 5.205 4.470 0.017 0.000 0.302 128 S C -0.322 174.312 174.600 0.056 0.000 1.082 128 S CA -0.754 57.510 58.200 0.107 0.000 1.009 128 S CB 1.971 65.290 63.200 0.198 0.000 1.069 128 S HN 0.332 nan 8.310 nan 0.000 0.500 129 A N 1.686 124.527 122.820 0.034 0.000 2.407 129 A HA 0.531 4.861 4.320 0.017 0.000 0.248 129 A C 0.354 177.934 177.584 -0.006 0.000 1.082 129 A CA -0.283 51.755 52.037 0.002 0.000 0.785 129 A CB -0.183 18.807 19.000 -0.017 0.000 1.020 129 A HN 0.665 nan 8.150 nan 0.000 0.489 130 T N 4.836 119.375 114.554 -0.025 0.000 2.814 130 T HA 0.415 4.775 4.350 0.017 0.000 0.297 130 T C -1.977 172.683 174.700 -0.066 0.000 0.956 130 T CA -0.338 61.740 62.100 -0.037 0.000 1.123 130 T CB 0.394 69.237 68.868 -0.040 0.000 0.902 130 T HN 0.626 nan 8.240 nan 0.000 0.528 131 P HA 0.301 nan 4.420 nan 0.000 0.276 131 P C -0.706 176.516 177.300 -0.130 0.000 1.252 131 P CA -0.518 62.516 63.100 -0.109 0.000 0.802 131 P CB 0.736 32.400 31.700 -0.059 0.000 1.035 132 V N 1.525 121.311 119.914 -0.214 0.000 2.498 132 V HA 0.121 4.252 4.120 0.017 0.000 0.279 132 V C 1.138 177.225 176.094 -0.012 0.000 1.048 132 V CA -0.271 61.938 62.300 -0.152 0.000 0.967 132 V CB 0.523 32.175 31.823 -0.286 0.000 0.988 132 V HN 0.662 nan 8.190 nan 0.000 0.473 136 A N 0.874 123.735 122.820 0.068 0.000 1.940 136 A HA -0.045 4.286 4.320 0.017 0.000 0.219 136 A C 1.725 179.348 177.584 0.065 0.000 1.176 136 A CA 2.226 54.336 52.037 0.122 0.000 0.631 136 A CB -1.216 17.885 19.000 0.169 0.000 0.814 136 A HN 0.904 nan 8.150 nan 0.000 0.446 137 E N -0.291 119.930 120.200 0.035 0.000 2.106 137 E HA -0.160 4.200 4.350 0.017 0.000 0.192 137 E C 1.985 178.567 176.600 -0.031 0.000 0.984 137 E CA 1.460 57.868 56.400 0.014 0.000 0.806 137 E CB -0.153 29.553 29.700 0.011 0.000 0.750 137 E HN 0.566 nan 8.360 nan 0.000 0.458 138 K N 0.666 121.027 120.400 -0.064 0.000 2.097 138 K HA -0.081 4.249 4.320 0.017 0.000 0.205 138 K C 1.775 178.272 176.600 -0.171 0.000 1.050 138 K CA 0.862 57.067 56.287 -0.137 0.000 0.938 138 K CB -0.329 32.064 32.500 -0.177 0.000 0.718 138 K HN 0.024 nan 8.250 nan 0.000 0.442 139 V N 1.209 121.002 119.914 -0.202 0.000 2.343 139 V HA -0.235 3.895 4.120 0.017 0.000 0.247 139 V C 2.043 178.034 176.094 -0.172 0.000 1.051 139 V CA 2.037 64.113 62.300 -0.373 0.000 1.036 139 V CB -0.407 30.974 31.823 -0.738 0.000 0.654 139 V HN 0.342 nan 8.190 nan 0.000 0.451 140 K N -0.112 120.248 120.400 -0.067 0.000 2.148 140 K HA -0.163 4.167 4.320 0.017 0.000 0.204 140 K C 2.092 178.705 176.600 0.023 0.000 1.050 140 K CA 1.471 57.775 56.287 0.027 0.000 0.942 140 K CB -0.175 32.363 32.500 0.063 0.000 0.724 140 K HN 0.573 nan 8.250 nan 0.000 0.446 141 E N 0.185 120.378 120.200 -0.011 0.000 2.106 141 E HA -0.125 4.236 4.350 0.017 0.000 0.192 141 E C 1.880 178.489 176.600 0.015 0.000 0.984 141 E CA 1.355 57.749 56.400 -0.011 0.000 0.806 141 E CB -0.075 29.596 29.700 -0.049 0.000 0.750 141 E HN 0.260 nan 8.360 nan 0.000 0.458 142 T N 0.937 115.504 114.554 0.022 0.000 2.821 142 T HA -0.102 4.259 4.350 0.017 0.000 0.267 142 T C 2.142 176.991 174.700 0.248 0.000 1.046 142 T CA 0.802 62.973 62.100 0.119 0.000 1.139 142 T CB -0.148 68.791 68.868 0.120 0.000 0.871 142 T HN -0.026 nan 8.240 nan 0.000 0.454 143 V N 1.717 121.747 119.914 0.194 0.000 2.295 143 V HA -0.175 3.956 4.120 0.017 0.000 0.246 143 V C 2.780 178.940 176.094 0.110 0.000 1.049 143 V CA 1.493 63.855 62.300 0.103 0.000 1.024 143 V CB -0.568 31.276 31.823 0.035 0.000 0.648 143 V HN 0.399 nan 8.190 nan 0.000 0.447 144 Q N -0.187 119.660 119.800 0.079 0.000 2.170 144 Q HA -0.207 4.143 4.340 0.017 0.000 0.203 144 Q C 2.181 178.217 176.000 0.061 0.000 0.976 144 Q CA 1.455 57.293 55.803 0.058 0.000 0.858 144 Q CB -0.294 28.467 28.738 0.038 0.000 0.907 144 Q HN 0.726 nan 8.270 nan 0.000 0.433 145 E N -0.598 119.641 120.200 0.064 0.000 2.152 145 E HA -0.101 4.259 4.350 0.017 0.000 0.192 145 E C 1.701 178.281 176.600 -0.033 0.000 0.983 145 E CA 0.435 56.843 56.400 0.012 0.000 0.818 145 E CB -0.108 29.582 29.700 -0.017 0.000 0.758 145 E HN 0.265 nan 8.360 nan 0.000 0.467 146 F N 1.528 121.458 119.950 -0.033 0.000 2.186 146 F HA -0.132 4.401 4.527 0.010 0.000 0.299 146 F C 2.447 178.202 175.800 -0.075 0.000 1.090 146 F CA 1.185 59.141 58.000 -0.073 0.000 1.307 146 F CB 0.010 38.925 39.000 -0.141 0.000 1.019 146 F HN -0.132 nan 8.300 nan 0.000 0.489 147 K N 0.299 120.772 120.400 0.123 0.000 2.026 147 K HA -0.231 4.099 4.320 0.017 0.000 0.208 147 K C 2.013 178.632 176.600 0.033 0.000 1.048 147 K CA 1.715 58.039 56.287 0.062 0.000 0.929 147 K CB -0.194 32.337 32.500 0.051 0.000 0.713 147 K HN 0.266 nan 8.250 nan 0.000 0.439 148 Q N -0.265 119.552 119.800 0.027 0.000 2.124 148 Q HA -0.119 4.232 4.340 0.017 0.000 0.202 148 Q C 2.022 178.019 176.000 -0.005 0.000 0.977 148 Q CA 1.576 57.390 55.803 0.018 0.000 0.850 148 Q CB -0.105 28.649 28.738 0.027 0.000 0.901 148 Q HN 0.434 nan 8.270 nan 0.000 0.429 149 A N 0.785 123.583 122.820 -0.036 0.000 1.930 149 A HA -0.072 4.258 4.320 0.017 0.000 0.217 149 A C 2.262 179.766 177.584 -0.133 0.000 1.175 149 A CA 1.417 53.402 52.037 -0.087 0.000 0.627 149 A CB -0.749 18.159 19.000 -0.154 0.000 0.815 149 A HN 0.392 nan 8.150 nan 0.000 0.443 150 A N -0.039 122.712 122.820 -0.115 0.000 1.933 150 A HA 0.161 4.491 4.320 0.017 0.000 0.218 150 A C 2.479 179.994 177.584 -0.116 0.000 1.175 150 A CA 2.013 53.942 52.037 -0.179 0.000 0.628 150 A CB -0.950 17.987 19.000 -0.106 0.000 0.814 150 A HN 1.023 nan 8.150 nan 0.000 0.444 151 A N -0.143 122.663 122.820 -0.024 0.000 1.933 151 A HA -0.160 4.171 4.320 0.017 0.000 0.218 151 A C 2.247 179.836 177.584 0.009 0.000 1.175 151 A CA 1.472 53.523 52.037 0.024 0.000 0.628 151 A CB -0.446 18.576 19.000 0.036 0.000 0.814 151 A HN 0.560 nan 8.150 nan 0.000 0.444 152 R N -0.558 119.932 120.500 -0.016 0.000 2.092 152 R HA -0.043 4.307 4.340 0.017 0.000 0.231 152 R C 2.477 178.772 176.300 -0.007 0.000 1.119 152 R CA 1.119 57.222 56.100 0.004 0.000 0.970 152 R CB -0.469 29.840 30.300 0.015 0.000 0.864 152 R HN 0.504 nan 8.270 nan 0.000 0.440 153 A N 1.697 124.448 122.820 -0.115 0.000 1.933 153 A HA -0.216 4.114 4.320 0.017 0.000 0.218 153 A C 2.099 179.674 177.584 -0.015 0.000 1.175 153 A CA 1.510 53.458 52.037 -0.148 0.000 0.628 153 A CB -0.356 18.335 19.000 -0.514 0.000 0.814 153 A HN 0.235 nan 8.150 nan 0.000 0.444 154 K N -0.251 120.119 120.400 -0.050 0.000 2.025 154 K HA -0.200 4.131 4.320 0.017 0.000 0.207 154 K C 2.089 178.760 176.600 0.119 0.000 1.049 154 K CA 1.658 58.021 56.287 0.127 0.000 0.933 154 K CB -0.221 32.450 32.500 0.285 0.000 0.714 154 K HN 0.597 nan 8.250 nan 0.000 0.438 155 E N -0.150 120.097 120.200 0.079 0.000 2.160 155 E HA -0.179 4.181 4.350 0.017 0.000 0.195 155 E C 1.492 178.118 176.600 0.044 0.000 0.991 155 E CA 1.044 57.480 56.400 0.060 0.000 0.810 155 E CB -0.099 29.630 29.700 0.048 0.000 0.742 155 E HN 0.445 nan 8.360 nan 0.000 0.466 156 A N -0.093 122.760 122.820 0.055 0.000 2.206 156 A HA 0.162 4.493 4.320 0.017 0.000 0.211 156 A C 1.707 179.223 177.584 -0.112 0.000 1.158 156 A CA 1.063 53.111 52.037 0.019 0.000 0.761 156 A CB -0.351 18.721 19.000 0.120 0.000 0.801 156 A HN 0.500 nan 8.150 nan 0.000 0.473 157 G N -2.263 106.499 108.800 -0.063 0.000 2.134 157 G HA2 -0.210 3.760 3.960 0.017 0.000 0.209 157 G HA3 -0.210 3.760 3.960 0.017 0.000 0.209 157 G C -0.034 174.762 174.900 -0.174 0.000 0.993 157 G CA -0.129 44.907 45.100 -0.106 0.000 0.669 157 G HN 0.283 nan 8.290 nan 0.000 0.519 158 F N 1.021 120.901 119.950 -0.115 0.000 2.459 158 F HA 0.338 4.876 4.527 0.018 0.000 0.346 158 F C 1.560 177.346 175.800 -0.024 0.000 1.128 158 F CA 0.343 58.243 58.000 -0.167 0.000 1.268 158 F CB 0.663 39.448 39.000 -0.358 0.000 1.161 158 F HN -0.003 nan 8.300 nan 0.000 0.583 159 D N 0.748 121.256 120.400 0.180 0.000 2.277 159 D HA 0.072 4.723 4.640 0.017 0.000 0.209 159 D C -0.040 176.428 176.300 0.280 0.000 0.970 159 D CA 1.044 55.173 54.000 0.216 0.000 0.874 159 D CB 0.608 41.460 40.800 0.087 0.000 0.982 159 D HN 0.060 nan 8.370 nan 0.000 0.504 160 V N 1.245 121.201 119.914 0.069 0.000 2.925 160 V HA 0.413 4.543 4.120 0.017 0.000 0.311 160 V C -0.455 175.428 176.094 -0.352 0.000 1.104 160 V CA -0.783 61.454 62.300 -0.105 0.000 0.954 160 V CB 3.130 34.698 31.823 -0.425 0.000 1.022 160 V HN -0.114 nan 8.190 nan 0.000 0.427 161 I N 2.709 123.038 120.570 -0.402 0.000 2.465 161 I HA 0.513 4.694 4.170 0.017 0.000 0.291 161 I C -0.411 175.540 176.117 -0.277 0.000 1.014 161 I CA -0.349 60.643 61.300 -0.515 0.000 1.093 161 I CB 2.067 39.596 38.000 -0.785 0.000 1.267 161 I HN 0.734 nan 8.210 nan 0.000 0.431 162 E N 6.889 126.959 120.200 -0.216 0.000 2.187 162 E HA 0.436 4.796 4.350 0.017 0.000 0.268 162 E C -1.272 175.313 176.600 -0.025 0.000 0.896 162 E CA -0.756 55.623 56.400 -0.034 0.000 0.766 162 E CB 1.576 31.305 29.700 0.049 0.000 1.142 162 E HN 0.356 nan 8.360 nan 0.000 0.408 163 I N 4.124 124.706 120.570 0.020 0.000 2.342 163 I HA 0.094 4.275 4.170 0.017 0.000 0.291 163 I C 0.071 176.242 176.117 0.088 0.000 1.010 163 I CA -0.471 60.847 61.300 0.030 0.000 1.308 163 I CB 0.694 38.648 38.000 -0.078 0.000 1.400 163 I HN 0.633 nan 8.210 nan 0.000 0.488 164 H N 7.017 126.123 119.070 0.060 0.000 3.067 164 H HA 0.412 4.978 4.556 0.017 0.000 0.265 164 H C 0.175 175.547 175.328 0.074 0.000 1.234 164 H CA -0.396 55.696 56.048 0.074 0.000 1.452 164 H CB 0.651 30.493 29.762 0.133 0.000 1.527 164 H HN 0.638 nan 8.280 nan 0.000 0.486 165 A N 3.817 126.784 122.820 0.245 0.000 2.630 165 A HA 0.625 4.955 4.320 0.017 0.000 0.290 165 A C 0.583 178.219 177.584 0.087 0.000 1.267 165 A CA 0.279 52.381 52.037 0.109 0.000 0.950 165 A CB -0.094 18.899 19.000 -0.012 0.000 1.144 165 A HN 0.655 nan 8.150 nan 0.000 0.527 166 A N -1.395 121.539 122.820 0.190 0.000 2.470 166 A HA 0.675 5.006 4.320 0.017 0.000 0.271 166 A C 0.340 178.013 177.584 0.149 0.000 1.269 166 A CA -0.246 51.788 52.037 -0.004 0.000 0.828 166 A CB -0.016 18.826 19.000 -0.263 0.000 1.374 166 A HN 0.732 nan 8.150 nan 0.000 0.454 167 H N -1.089 118.104 119.070 0.205 0.000 2.731 167 H HA -0.205 4.362 4.556 0.018 0.000 0.305 167 H C 1.263 176.352 175.328 -0.398 0.000 1.132 167 H CA 1.061 57.101 56.048 -0.014 0.000 1.148 167 H CB -1.451 28.321 29.762 0.016 0.000 1.379 167 H HN 2.184 nan 8.280 nan 0.000 0.398 168 G N -1.649 107.206 108.800 0.092 0.000 2.155 168 G HA2 -0.380 3.590 3.960 0.017 0.000 0.257 168 G HA3 -0.380 3.590 3.960 0.017 0.000 0.257 168 G C 0.159 174.893 174.900 -0.278 0.000 0.983 168 G CA 0.700 45.626 45.100 -0.290 0.000 0.676 168 G HN 0.678 nan 8.290 nan 0.000 0.528 169 Y N -1.569 118.771 120.300 0.067 0.000 2.314 169 Y HA 0.471 5.031 4.550 0.016 0.000 0.359 169 Y C 1.938 177.919 175.900 0.134 0.000 1.360 169 Y CA -0.662 57.461 58.100 0.037 0.000 1.697 169 Y CB -0.005 38.399 38.460 -0.093 0.000 1.630 169 Y HN 0.035 nan 8.280 nan 0.000 0.583 170 L N 0.684 122.149 121.223 0.402 0.000 1.978 170 L HA -0.291 4.059 4.340 0.017 0.000 0.218 170 L C 1.869 179.017 176.870 0.463 0.000 1.075 170 L CA 1.903 56.972 54.840 0.382 0.000 0.767 170 L CB -0.862 41.400 42.059 0.340 0.000 0.890 170 L HN 0.654 nan 8.230 nan 0.000 0.434 171 I N -1.677 119.135 120.570 0.403 0.000 2.226 171 I HA -0.359 3.821 4.170 0.017 0.000 0.245 171 I C 2.510 178.834 176.117 0.346 0.000 1.100 171 I CA 1.724 63.229 61.300 0.341 0.000 1.374 171 I CB -0.635 37.383 38.000 0.032 0.000 1.057 171 I HN 0.475 nan 8.210 nan 0.000 0.413 172 H N 1.080 120.254 119.070 0.173 0.000 2.387 172 H HA -0.187 4.378 4.556 0.016 0.000 0.299 172 H C 2.128 177.548 175.328 0.153 0.000 1.090 172 H CA 1.548 57.678 56.048 0.138 0.000 1.332 172 H CB 0.243 30.061 29.762 0.094 0.000 1.386 172 H HN 0.373 nan 8.280 nan 0.000 0.516 173 E N -0.180 120.145 120.200 0.208 0.000 2.110 173 E HA -0.174 4.186 4.350 0.017 0.000 0.193 173 E C 1.791 178.430 176.600 0.065 0.000 0.988 173 E CA 1.186 57.618 56.400 0.053 0.000 0.804 173 E CB -0.064 29.647 29.700 0.018 0.000 0.745 173 E HN 0.469 nan 8.360 nan 0.000 0.458 174 F N 0.473 120.467 119.950 0.074 0.000 2.206 174 F HA -0.081 4.460 4.527 0.024 0.000 0.298 174 F C 1.993 177.860 175.800 0.110 0.000 1.090 174 F CA 0.821 58.860 58.000 0.064 0.000 1.323 174 F CB -0.078 38.962 39.000 0.067 0.000 1.028 174 F HN -0.029 nan 8.300 nan 0.000 0.492 175 L N -1.355 120.047 121.223 0.299 0.000 2.093 175 L HA -0.121 4.229 4.340 0.017 0.000 0.208 175 L C 1.317 178.349 176.870 0.270 0.000 1.085 175 L CA 0.658 55.616 54.840 0.198 0.000 0.755 175 L CB -0.562 41.537 42.059 0.066 0.000 0.904 175 L HN -0.043 nan 8.230 nan 0.000 0.435 176 S N 0.021 115.880 115.700 0.265 0.000 2.537 176 S HA 0.220 4.701 4.470 0.017 0.000 0.275 176 S C -1.445 173.253 174.600 0.164 0.000 1.272 176 S CA -1.602 56.734 58.200 0.227 0.000 1.050 176 S CB 1.104 64.424 63.200 0.200 0.000 0.961 176 S HN -0.034 nan 8.310 nan 0.000 0.496 177 P HA -0.016 nan 4.420 nan 0.000 0.230 177 P C 1.214 178.634 177.300 0.199 0.000 1.158 177 P CA 0.630 63.827 63.100 0.162 0.000 0.769 177 P CB 0.086 31.859 31.700 0.122 0.000 0.807 178 L N 0.028 121.336 121.223 0.142 0.000 2.217 178 L HA -0.056 4.294 4.340 0.017 0.000 0.211 178 L C 2.265 179.149 176.870 0.023 0.000 1.107 178 L CA 1.750 56.663 54.840 0.121 0.000 0.783 178 L CB -0.571 41.526 42.059 0.064 0.000 0.919 178 L HN 0.133 nan 8.230 nan 0.000 0.442 179 S N -2.997 112.685 115.700 -0.029 0.000 2.549 179 S HA 0.100 4.581 4.470 0.017 0.000 0.225 179 S C 0.655 175.127 174.600 -0.214 0.000 1.039 179 S CA -0.461 57.642 58.200 -0.162 0.000 0.942 179 S CB 0.055 63.181 63.200 -0.123 0.000 0.881 179 S HN 0.231 nan 8.310 nan 0.000 0.503 180 N N 1.432 120.099 118.700 -0.056 0.000 2.511 180 N HA 0.288 5.038 4.740 0.017 0.000 0.249 180 N C -1.036 174.608 175.510 0.223 0.000 0.971 180 N CA -0.195 52.828 53.050 -0.044 0.000 0.938 180 N CB 0.687 39.160 38.487 -0.024 0.000 1.131 180 N HN 0.138 nan 8.380 nan 0.000 0.505 181 H N 1.586 120.614 119.070 -0.070 0.000 2.581 181 H HA 0.310 4.876 4.556 0.017 0.000 0.275 181 H C 0.064 175.377 175.328 -0.025 0.000 1.126 181 H CA -0.262 55.766 56.048 -0.033 0.000 1.097 181 H CB 0.297 30.039 29.762 -0.033 0.000 1.626 181 H HN 0.354 nan 8.280 nan 0.000 0.565 182 R N 0.353 120.901 120.500 0.079 0.000 2.734 182 R HA 0.087 4.438 4.340 0.017 0.000 0.266 182 R C 0.794 177.135 176.300 0.067 0.000 1.044 182 R CA 1.003 57.138 56.100 0.058 0.000 1.128 182 R CB 0.434 30.769 30.300 0.058 0.000 1.010 182 R HN 0.256 nan 8.270 nan 0.000 0.461 183 T N -3.296 111.293 114.554 0.058 0.000 3.132 183 T HA 0.047 4.408 4.350 0.017 0.000 0.274 183 T C 0.101 174.827 174.700 0.042 0.000 1.011 183 T CA -0.498 61.628 62.100 0.044 0.000 0.899 183 T CB -0.142 68.744 68.868 0.030 0.000 1.089 183 T HN 0.647 nan 8.240 nan 0.000 0.543 184 D N 1.614 122.052 120.400 0.062 0.000 2.560 184 D HA 0.116 4.766 4.640 0.017 0.000 0.277 184 D C 1.447 177.755 176.300 0.014 0.000 1.194 184 D CA -0.584 53.444 54.000 0.047 0.000 1.092 184 D CB 0.255 41.104 40.800 0.081 0.000 1.169 184 D HN 0.332 nan 8.370 nan 0.000 0.607 185 E N -1.160 118.995 120.200 -0.074 0.000 2.333 185 E HA -0.218 4.143 4.350 0.017 0.000 0.198 185 E C 0.771 177.202 176.600 -0.282 0.000 1.007 185 E CA 1.010 57.275 56.400 -0.224 0.000 0.845 185 E CB -0.593 28.878 29.700 -0.381 0.000 0.766 185 E HN 0.533 nan 8.360 nan 0.000 0.507 186 Y N 0.637 120.994 120.300 0.095 0.000 2.524 186 Y HA 0.386 4.937 4.550 0.001 0.000 0.266 186 Y C 0.935 176.943 175.900 0.179 0.000 1.180 186 Y CA -0.172 58.027 58.100 0.165 0.000 1.244 186 Y CB 1.301 39.913 38.460 0.253 0.000 1.125 186 Y HN 0.116 nan 8.280 nan 0.000 0.524 187 G N -1.747 107.175 108.800 0.204 0.000 2.694 187 G HA2 0.536 4.506 3.960 0.017 0.000 0.290 187 G HA3 0.536 4.506 3.960 0.017 0.000 0.290 187 G C 0.082 175.048 174.900 0.110 0.000 1.386 187 G CA -0.187 45.008 45.100 0.158 0.000 0.872 187 G HN 0.292 nan 8.290 nan 0.000 0.475 188 G N -0.082 108.781 108.800 0.104 0.000 3.185 188 G HA2 0.085 4.055 3.960 0.017 0.000 0.242 188 G HA3 0.085 4.055 3.960 0.017 0.000 0.242 188 G C 0.996 175.955 174.900 0.098 0.000 1.754 188 G CA 0.732 45.879 45.100 0.078 0.000 1.225 188 G HN 2.282 nan 8.290 nan 0.000 0.539 189 S N 2.269 118.029 115.700 0.099 0.000 2.600 189 S HA 0.533 5.013 4.470 0.017 0.000 0.265 189 S C -1.075 173.642 174.600 0.194 0.000 1.325 189 S CA 0.083 58.355 58.200 0.121 0.000 1.002 189 S CB 1.784 65.041 63.200 0.096 0.000 0.921 189 S HN 0.357 nan 8.310 nan 0.000 0.554 190 P HA -0.051 nan 4.420 nan 0.000 0.216 190 P C 1.032 178.641 177.300 0.515 0.000 1.150 190 P CA 1.162 64.509 63.100 0.412 0.000 0.837 190 P CB 0.002 31.920 31.700 0.364 0.000 0.786 191 E N -0.811 119.579 120.200 0.316 0.000 2.051 191 E HA -0.168 4.193 4.350 0.017 0.000 0.192 191 E C 1.832 178.499 176.600 0.111 0.000 0.991 191 E CA 1.185 57.609 56.400 0.040 0.000 0.799 191 E CB -0.795 28.841 29.700 -0.106 0.000 0.748 191 E HN 0.193 nan 8.360 nan 0.000 0.449 192 N N 0.166 118.941 118.700 0.124 0.000 2.188 192 N HA -0.053 4.697 4.740 0.017 0.000 0.184 192 N C 1.453 177.097 175.510 0.222 0.000 1.018 192 N CA 0.748 53.867 53.050 0.115 0.000 0.858 192 N CB -0.008 38.527 38.487 0.080 0.000 0.989 192 N HN 0.065 nan 8.380 nan 0.000 0.426 193 R N -0.948 119.718 120.500 0.276 0.000 2.148 193 R HA -0.081 4.270 4.340 0.017 0.000 0.227 193 R C 1.421 177.906 176.300 0.308 0.000 1.103 193 R CA 0.743 57.034 56.100 0.318 0.000 0.983 193 R CB -0.189 30.296 30.300 0.310 0.000 0.874 193 R HN 0.350 nan 8.270 nan 0.000 0.451 194 Y N 1.002 121.395 120.300 0.155 0.000 2.517 194 Y HA 0.022 4.584 4.550 0.020 0.000 0.281 194 Y C 2.269 178.192 175.900 0.039 0.000 1.125 194 Y CA 0.472 58.596 58.100 0.041 0.000 1.283 194 Y CB -0.000 38.569 38.460 0.181 0.000 1.042 194 Y HN -0.163 nan 8.280 nan 0.000 0.547 195 R N -0.468 120.104 120.500 0.120 0.000 2.103 195 R HA -0.257 4.094 4.340 0.017 0.000 0.242 195 R C 2.034 178.375 176.300 0.068 0.000 1.142 195 R CA 2.065 58.199 56.100 0.057 0.000 0.960 195 R CB -0.790 29.544 30.300 0.057 0.000 0.858 195 R HN 0.439 nan 8.270 nan 0.000 0.439 196 F N 1.213 121.122 119.950 -0.068 0.000 2.095 196 F HA -0.235 4.296 4.527 0.006 0.000 0.298 196 F C 1.926 177.471 175.800 -0.425 0.000 1.104 196 F CA 1.528 59.329 58.000 -0.332 0.000 1.232 196 F CB -0.756 37.765 39.000 -0.798 0.000 0.987 196 F HN 0.101 nan 8.300 nan 0.000 0.475 197 L N 0.887 121.781 121.223 -0.548 0.000 2.046 197 L HA -0.128 4.223 4.340 0.017 0.000 0.208 197 L C 2.606 179.077 176.870 -0.665 0.000 1.077 197 L CA 1.950 56.351 54.840 -0.731 0.000 0.747 197 L CB -1.020 40.607 42.059 -0.721 0.000 0.896 197 L HN 0.223 nan 8.230 nan 0.000 0.432 198 R N -0.356 119.723 120.500 -0.701 0.000 2.083 198 R HA -0.199 4.152 4.340 0.017 0.000 0.237 198 R C 2.145 178.306 176.300 -0.230 0.000 1.137 198 R CA 2.054 57.915 56.100 -0.397 0.000 0.951 198 R CB -0.254 29.925 30.300 -0.203 0.000 0.851 198 R HN 0.544 nan 8.270 nan 0.000 0.434 199 E N 0.096 120.171 120.200 -0.209 0.000 2.106 199 E HA -0.164 4.196 4.350 0.017 0.000 0.192 199 E C 2.074 178.551 176.600 -0.205 0.000 0.984 199 E CA 1.319 57.636 56.400 -0.138 0.000 0.806 199 E CB -0.061 29.618 29.700 -0.035 0.000 0.750 199 E HN 0.430 nan 8.360 nan 0.000 0.458 200 I N 0.941 121.280 120.570 -0.385 0.000 2.179 200 I HA -0.277 3.904 4.170 0.017 0.000 0.242 200 I C 2.330 178.291 176.117 -0.261 0.000 1.088 200 I CA 1.053 62.093 61.300 -0.434 0.000 1.357 200 I CB -0.182 37.312 38.000 -0.843 0.000 1.051 200 I HN 0.107 nan 8.210 nan 0.000 0.409 201 I N 0.588 121.011 120.570 -0.245 0.000 2.179 201 I HA -0.318 3.862 4.170 0.017 0.000 0.242 201 I C 2.104 178.190 176.117 -0.052 0.000 1.088 201 I CA 1.440 62.669 61.300 -0.119 0.000 1.357 201 I CB -0.490 37.457 38.000 -0.088 0.000 1.051 201 I HN 0.243 nan 8.210 nan 0.000 0.409 202 D N 0.521 120.885 120.400 -0.060 0.000 2.117 202 D HA -0.159 4.492 4.640 0.017 0.000 0.197 202 D C 2.178 178.472 176.300 -0.011 0.000 0.987 202 D CA 1.068 55.054 54.000 -0.023 0.000 0.829 202 D CB -0.214 40.570 40.800 -0.026 0.000 0.961 202 D HN 0.295 nan 8.370 nan 0.000 0.460 203 E N 0.440 120.624 120.200 -0.026 0.000 2.106 203 E HA -0.072 4.288 4.350 0.017 0.000 0.192 203 E C 2.436 179.051 176.600 0.024 0.000 0.984 203 E CA 0.206 56.605 56.400 -0.002 0.000 0.806 203 E CB -0.229 29.465 29.700 -0.009 0.000 0.750 203 E HN 0.133 nan 8.360 nan 0.000 0.458 204 V N 1.709 121.635 119.914 0.020 0.000 2.343 204 V HA -0.236 3.894 4.120 0.017 0.000 0.247 204 V C 2.160 178.332 176.094 0.129 0.000 1.051 204 V CA 1.633 63.973 62.300 0.067 0.000 1.036 204 V CB -0.355 31.495 31.823 0.045 0.000 0.654 204 V HN 0.216 nan 8.190 nan 0.000 0.451 205 K N -0.497 119.960 120.400 0.096 0.000 2.442 205 K HA -0.131 4.199 4.320 0.017 0.000 0.198 205 K C 2.084 178.722 176.600 0.064 0.000 1.042 205 K CA 0.623 56.964 56.287 0.091 0.000 0.958 205 K CB -0.074 32.457 32.500 0.052 0.000 0.766 205 K HN 0.434 nan 8.250 nan 0.000 0.474 206 Q N -0.113 119.722 119.800 0.058 0.000 2.311 206 Q HA -0.055 4.296 4.340 0.017 0.000 0.203 206 Q C 1.889 177.924 176.000 0.060 0.000 0.954 206 Q CA 1.048 56.877 55.803 0.044 0.000 0.885 206 Q CB 0.524 29.282 28.738 0.033 0.000 0.963 206 Q HN 0.336 nan 8.270 nan 0.000 0.471 207 V N -5.439 114.535 119.914 0.100 0.000 3.432 207 V HA 0.334 4.464 4.120 0.017 0.000 0.298 207 V C 0.060 176.293 176.094 0.231 0.000 1.464 207 V CA -0.467 61.908 62.300 0.126 0.000 1.046 207 V CB 0.525 32.413 31.823 0.108 0.000 0.887 207 V HN 0.270 nan 8.190 nan 0.000 0.441 208 W N 1.181 122.475 121.300 -0.010 0.000 2.968 208 W HA 0.508 5.175 4.660 0.012 0.000 0.337 208 W C -1.499 175.013 176.519 -0.011 0.000 1.060 208 W CA -0.327 57.010 57.345 -0.014 0.000 1.240 208 W CB 2.448 31.895 29.460 -0.023 0.000 1.370 208 W HN 0.126 nan 8.180 nan 0.000 0.459 209 D N 2.906 122.945 120.400 -0.601 0.000 2.431 209 D HA 0.197 4.848 4.640 0.017 0.000 0.213 209 D C 1.180 177.005 176.300 -0.791 0.000 1.130 209 D CA 0.256 53.938 54.000 -0.529 0.000 0.834 209 D CB 0.927 41.548 40.800 -0.298 0.000 0.985 209 D HN 0.361 nan 8.370 nan 0.000 0.504 210 G N 0.693 108.471 108.800 -1.702 0.000 2.525 210 G HA2 0.381 4.351 3.960 0.017 0.000 0.287 210 G HA3 0.381 4.351 3.960 0.017 0.000 0.287 210 G C -2.428 172.259 174.900 -0.354 0.000 1.350 210 G CA -1.224 43.180 45.100 -1.159 0.000 1.039 210 G HN -0.103 nan 8.290 nan 0.000 0.513 211 P HA 0.169 nan 4.420 nan 0.000 0.262 211 P C -0.729 176.768 177.300 0.328 0.000 1.182 211 P CA 0.131 63.336 63.100 0.175 0.000 0.761 211 P CB 0.713 32.474 31.700 0.102 0.000 0.795 212 L N 5.737 127.154 121.223 0.323 0.000 2.372 212 L HA 0.562 4.913 4.340 0.017 0.000 0.274 212 L C -1.410 175.735 176.870 0.457 0.000 0.988 212 L CA -0.355 54.678 54.840 0.321 0.000 0.833 212 L CB 0.310 42.542 42.059 0.288 0.000 1.236 212 L HN 0.090 nan 8.230 nan 0.000 0.410 213 F N 4.155 124.161 119.950 0.093 0.000 2.483 213 F HA 0.747 5.284 4.527 0.016 0.000 0.329 213 F C -0.031 175.782 175.800 0.022 0.000 1.064 213 F CA -1.309 56.730 58.000 0.067 0.000 0.986 213 F CB 2.150 41.203 39.000 0.089 0.000 1.218 213 F HN 0.077 nan 8.300 nan 0.000 0.484 214 V N 2.285 122.308 119.914 0.183 0.000 2.569 214 V HA 0.430 4.561 4.120 0.017 0.000 0.301 214 V C -0.381 175.714 176.094 0.001 0.000 1.044 214 V CA -1.030 61.312 62.300 0.071 0.000 0.874 214 V CB 2.082 33.932 31.823 0.044 0.000 1.002 214 V HN 0.686 nan 8.190 nan 0.000 0.424 215 R N 3.873 124.355 120.500 -0.031 0.000 2.312 215 R HA 0.782 5.132 4.340 0.017 0.000 0.311 215 R C -0.741 175.491 176.300 -0.113 0.000 1.004 215 R CA -0.291 55.733 56.100 -0.126 0.000 0.902 215 R CB 1.604 31.778 30.300 -0.210 0.000 1.073 215 R HN 0.692 nan 8.270 nan 0.000 0.457 216 V N 0.296 120.105 119.914 -0.175 0.000 3.074 216 V HA 0.590 4.721 4.120 0.017 0.000 0.314 216 V C -0.579 175.306 176.094 -0.348 0.000 1.117 216 V CA -0.871 61.301 62.300 -0.214 0.000 1.014 216 V CB 2.224 33.960 31.823 -0.145 0.000 1.057 216 V HN 0.691 nan 8.190 nan 0.000 0.438 217 S N 1.647 117.062 115.700 -0.475 0.000 2.474 217 S HA 0.612 5.092 4.470 0.017 0.000 0.320 217 S C 1.067 175.173 174.600 -0.823 0.000 1.067 217 S CA 0.134 58.068 58.200 -0.443 0.000 1.127 217 S CB 0.934 63.958 63.200 -0.293 0.000 0.971 217 S HN 1.355 nan 8.310 nan 0.000 0.472 218 A N 2.841 125.096 122.820 -0.942 0.000 2.216 218 A HA 0.223 4.553 4.320 0.017 0.000 0.214 218 A C 1.058 177.982 177.584 -1.099 0.000 1.160 218 A CA 0.534 51.782 52.037 -1.316 0.000 0.725 218 A CB 0.021 18.296 19.000 -1.209 0.000 0.784 218 A HN 0.585 nan 8.150 nan 0.000 0.472 219 S N -2.005 113.180 115.700 -0.858 0.000 2.537 219 S HA 0.423 4.903 4.470 0.017 0.000 0.271 219 S C -0.995 173.386 174.600 -0.365 0.000 1.148 219 S CA -0.605 57.214 58.200 -0.635 0.000 0.868 219 S CB 1.177 63.767 63.200 -1.017 0.000 1.115 219 S HN 0.148 nan 8.310 nan 0.000 0.461 220 D N 1.421 121.752 120.400 -0.116 0.000 2.360 220 D HA 0.175 4.826 4.640 0.017 0.000 0.210 220 D C -0.180 176.246 176.300 0.211 0.000 1.047 220 D CA 0.398 54.469 54.000 0.118 0.000 0.854 220 D CB -0.189 40.706 40.800 0.158 0.000 0.936 220 D HN 0.672 nan 8.370 nan 0.000 0.514 221 Y N 0.087 120.450 120.300 0.106 0.000 3.721 221 Y HA -0.281 4.280 4.550 0.018 0.000 0.218 221 Y C -0.053 175.902 175.900 0.092 0.000 1.188 221 Y CA 0.564 58.731 58.100 0.112 0.000 1.607 221 Y CB -2.323 36.215 38.460 0.130 0.000 1.496 221 Y HN -0.151 nan 8.280 nan 0.000 0.626 222 T N -0.921 113.741 114.554 0.179 0.000 2.912 222 T HA 0.305 4.666 4.350 0.017 0.000 0.299 222 T C -0.705 174.050 174.700 0.092 0.000 1.052 222 T CA -1.004 61.175 62.100 0.130 0.000 0.996 222 T CB 1.959 70.895 68.868 0.113 0.000 1.070 222 T HN 0.120 nan 8.240 nan 0.000 0.465 223 D N 1.601 122.047 120.400 0.077 0.000 2.488 223 D HA 0.136 4.787 4.640 0.017 0.000 0.238 223 D C 0.553 176.885 176.300 0.053 0.000 1.138 223 D CA 0.717 54.752 54.000 0.058 0.000 0.873 223 D CB 0.356 41.185 40.800 0.049 0.000 1.183 223 D HN 0.615 nan 8.370 nan 0.000 0.458 224 K N 0.491 120.918 120.400 0.045 0.000 3.547 224 K HA -0.133 4.197 4.320 0.017 0.000 0.309 224 K C 0.637 177.272 176.600 0.057 0.000 1.324 224 K CA 0.815 57.128 56.287 0.043 0.000 0.988 224 K CB -1.747 30.777 32.500 0.041 0.000 1.261 224 K HN 0.535 nan 8.250 nan 0.000 0.444 225 G N 0.563 109.402 108.800 0.065 0.000 2.568 225 G HA2 0.621 4.591 3.960 0.017 0.000 0.293 225 G HA3 0.621 4.591 3.960 0.017 0.000 0.293 225 G C -0.089 174.857 174.900 0.077 0.000 1.347 225 G CA -0.913 44.238 45.100 0.085 0.000 1.039 225 G HN 0.040 nan 8.290 nan 0.000 0.523 226 L N 0.475 121.766 121.223 0.113 0.000 2.417 226 L HA 0.371 4.721 4.340 0.017 0.000 0.268 226 L C -0.011 176.885 176.870 0.044 0.000 1.158 226 L CA -0.454 54.443 54.840 0.094 0.000 0.819 226 L CB 1.010 43.196 42.059 0.211 0.000 1.112 226 L HN 0.764 nan 8.230 nan 0.000 0.458 227 D N 0.461 120.861 120.400 0.001 0.000 2.614 227 D HA 0.217 4.867 4.640 0.017 0.000 0.264 227 D C 0.534 176.814 176.300 -0.033 0.000 1.092 227 D CA -0.794 53.179 54.000 -0.044 0.000 1.071 227 D CB 0.939 41.720 40.800 -0.031 0.000 1.443 227 D HN 0.262 nan 8.370 nan 0.000 0.528 228 I N 0.502 121.037 120.570 -0.058 0.000 2.335 228 I HA -0.105 4.075 4.170 0.017 0.000 0.251 228 I C 1.992 178.081 176.117 -0.048 0.000 1.129 228 I CA 1.859 63.141 61.300 -0.031 0.000 1.402 228 I CB -0.803 37.261 38.000 0.108 0.000 1.069 228 I HN 0.576 nan 8.210 nan 0.000 0.424 229 A N -0.157 122.617 122.820 -0.078 0.000 1.902 229 A HA -0.213 4.117 4.320 0.017 0.000 0.217 229 A C 2.036 179.458 177.584 -0.269 0.000 1.181 229 A CA 2.012 53.966 52.037 -0.139 0.000 0.623 229 A CB -0.828 18.102 19.000 -0.116 0.000 0.818 229 A HN 0.506 nan 8.150 nan 0.000 0.443 230 D N -0.903 119.302 120.400 -0.325 0.000 2.117 230 D HA -0.136 4.514 4.640 0.017 0.000 0.197 230 D C 1.619 177.342 176.300 -0.961 0.000 0.987 230 D CA 1.231 54.840 54.000 -0.652 0.000 0.829 230 D CB -0.481 39.978 40.800 -0.569 0.000 0.961 230 D HN 0.585 nan 8.370 nan 0.000 0.460 231 H N 0.299 119.116 119.070 -0.422 0.000 2.462 231 H HA 0.065 4.631 4.556 0.017 0.000 0.292 231 H C 2.376 177.574 175.328 -0.218 0.000 1.049 231 H CA 0.327 56.243 56.048 -0.219 0.000 1.334 231 H CB 0.313 30.007 29.762 -0.114 0.000 1.404 231 H HN 0.201 nan 8.280 nan 0.000 0.544 232 I N 0.090 120.555 120.570 -0.175 0.000 2.315 232 I HA -0.141 4.039 4.170 0.017 0.000 0.248 232 I C 2.732 178.665 176.117 -0.307 0.000 1.117 232 I CA 0.996 62.195 61.300 -0.169 0.000 1.404 232 I CB -0.253 37.660 38.000 -0.144 0.000 1.071 232 I HN 0.199 nan 8.210 nan 0.000 0.419 233 G N 0.773 109.265 108.800 -0.513 0.000 2.404 233 G HA2 -0.224 3.746 3.960 0.017 0.000 0.215 233 G HA3 -0.224 3.746 3.960 0.017 0.000 0.215 233 G C 1.401 175.741 174.900 -0.933 0.000 1.174 233 G CA 0.437 45.065 45.100 -0.786 0.000 0.780 233 G HN 0.186 nan 8.290 nan 0.000 0.537 234 F N 1.917 121.493 119.950 -0.624 0.000 2.171 234 F HA 0.087 4.626 4.527 0.020 0.000 0.300 234 F C 3.009 178.686 175.800 -0.205 0.000 1.090 234 F CA 0.253 57.994 58.000 -0.433 0.000 1.293 234 F CB -0.936 38.000 39.000 -0.107 0.000 1.013 234 F HN 0.253 nan 8.300 nan 0.000 0.486 235 A N 0.089 122.924 122.820 0.024 0.000 1.940 235 A HA -0.219 4.111 4.320 0.017 0.000 0.219 235 A C 2.277 179.860 177.584 -0.002 0.000 1.176 235 A CA 1.695 53.756 52.037 0.039 0.000 0.631 235 A CB -0.663 18.340 19.000 0.006 0.000 0.814 235 A HN 0.348 nan 8.150 nan 0.000 0.446 236 K N -1.462 118.863 120.400 -0.126 0.000 2.097 236 K HA -0.114 4.216 4.320 0.017 0.000 0.206 236 K C 0.501 177.135 176.600 0.055 0.000 1.049 236 K CA 0.719 56.951 56.287 -0.091 0.000 0.933 236 K CB -0.153 32.224 32.500 -0.205 0.000 0.717 236 K HN 0.586 nan 8.250 nan 0.000 0.442 240 E N 1.237 121.510 120.200 0.122 0.000 2.153 240 E HA -0.146 4.214 4.350 0.017 0.000 0.194 240 E C 1.391 178.048 176.600 0.095 0.000 0.988 240 E CA 1.174 57.638 56.400 0.106 0.000 0.811 240 E CB 0.125 29.902 29.700 0.129 0.000 0.746 240 E HN 0.343 nan 8.360 nan 0.000 0.466 241 Q N -0.850 119.022 119.800 0.121 0.000 2.451 241 Q HA 0.029 4.380 4.340 0.017 0.000 0.206 241 Q C 0.872 176.920 176.000 0.080 0.000 0.947 241 Q CA 0.542 56.405 55.803 0.100 0.000 0.937 241 Q CB 0.814 29.629 28.738 0.129 0.000 1.025 241 Q HN 0.413 nan 8.270 nan 0.000 0.511 242 G N 0.402 109.252 108.800 0.083 0.000 2.148 242 G HA2 -0.209 3.762 3.960 0.017 0.000 0.203 242 G HA3 -0.209 3.762 3.960 0.017 0.000 0.203 242 G C 0.076 175.031 174.900 0.091 0.000 0.993 242 G CA -0.176 44.967 45.100 0.072 0.000 0.661 242 G HN 0.177 nan 8.290 nan 0.000 0.518 243 V N 1.427 121.405 119.914 0.108 0.000 2.655 243 V HA 0.186 4.316 4.120 0.017 0.000 0.300 243 V C 1.298 177.465 176.094 0.123 0.000 1.044 243 V CA 0.731 63.108 62.300 0.128 0.000 1.095 243 V CB 1.277 33.175 31.823 0.126 0.000 0.952 243 V HN 0.345 nan 8.190 nan 0.000 0.485 244 D N 3.088 123.591 120.400 0.171 0.000 2.240 244 D HA 0.159 4.810 4.640 0.017 0.000 0.206 244 D C 0.256 176.598 176.300 0.071 0.000 0.963 244 D CA 0.838 54.932 54.000 0.156 0.000 0.863 244 D CB 0.974 41.925 40.800 0.252 0.000 0.973 244 D HN 0.367 nan 8.370 nan 0.000 0.501 245 L N 0.203 121.431 121.223 0.009 0.000 2.556 245 L HA 0.382 4.732 4.340 0.017 0.000 0.257 245 L C -1.917 174.833 176.870 -0.201 0.000 0.955 245 L CA -0.581 54.127 54.840 -0.219 0.000 0.850 245 L CB 2.637 44.309 42.059 -0.645 0.000 1.398 245 L HN -0.285 nan 8.230 nan 0.000 0.412 246 I N 3.226 123.690 120.570 -0.176 0.000 2.355 246 I HA 0.270 4.451 4.170 0.017 0.000 0.288 246 I C -0.894 175.079 176.117 -0.239 0.000 0.999 246 I CA -0.445 60.770 61.300 -0.141 0.000 1.163 246 I CB 1.545 39.506 38.000 -0.064 0.000 1.316 246 I HN 0.529 nan 8.210 nan 0.000 0.454 247 D N 6.669 126.892 120.400 -0.294 0.000 2.352 247 D HA 0.133 4.784 4.640 0.017 0.000 0.245 247 D C -0.668 175.411 176.300 -0.368 0.000 1.224 247 D CA -0.224 53.475 54.000 -0.501 0.000 0.879 247 D CB 0.662 41.172 40.800 -0.484 0.000 1.057 247 D HN 0.402 nan 8.370 nan 0.000 0.491 248 C N 4.130 123.232 119.300 -0.330 0.000 2.158 248 C HA 0.425 4.895 4.460 0.017 0.000 0.350 248 C C 1.028 175.918 174.990 -0.166 0.000 1.064 248 C CA -0.582 58.309 59.018 -0.212 0.000 1.507 248 C CB -1.210 26.466 27.740 -0.106 0.000 1.934 248 C HN 0.561 nan 8.230 nan 0.000 0.479 249 S N 2.014 117.611 115.700 -0.170 0.000 2.618 249 S HA 0.881 5.361 4.470 0.017 0.000 0.284 249 S C 0.027 174.587 174.600 -0.066 0.000 1.102 249 S CA 0.028 58.199 58.200 -0.049 0.000 0.984 249 S CB 1.303 64.550 63.200 0.079 0.000 1.280 249 S HN 1.009 nan 8.310 nan 0.000 0.525 250 S N -1.240 114.514 115.700 0.091 0.000 2.595 250 S HA 0.650 5.130 4.470 0.017 0.000 0.270 250 S C 0.080 174.869 174.600 0.316 0.000 1.145 250 S CA -0.059 58.184 58.200 0.072 0.000 0.825 250 S CB 0.312 63.605 63.200 0.156 0.000 1.107 250 S HN 2.244 nan 8.310 nan 0.000 0.461 251 G N 0.905 109.917 108.800 0.353 0.000 2.749 251 G HA2 0.301 4.271 3.960 0.017 0.000 0.242 251 G HA3 0.301 4.271 3.960 0.017 0.000 0.242 251 G C 0.698 175.805 174.900 0.345 0.000 1.364 251 G CA 1.398 46.755 45.100 0.429 0.000 0.888 251 G HN 2.629 nan 8.290 nan 0.000 0.566 252 A N -3.277 119.694 122.820 0.251 0.000 3.384 252 A HA -0.076 4.254 4.320 0.017 0.000 0.260 252 A C 1.815 179.469 177.584 0.117 0.000 1.168 252 A CA 1.866 53.997 52.037 0.155 0.000 1.253 252 A CB -1.744 17.290 19.000 0.057 0.000 1.122 252 A HN 2.426 nan 8.150 nan 0.000 0.934 253 L N -0.335 120.944 121.223 0.093 0.000 2.109 253 L HA 0.349 4.699 4.340 0.017 0.000 0.207 253 L C 0.984 177.913 176.870 0.097 0.000 1.086 253 L CA 2.568 57.350 54.840 -0.096 0.000 0.760 253 L CB 0.308 42.189 42.059 -0.297 0.000 0.910 253 L HN 1.290 nan 8.230 nan 0.000 0.437 254 V N -5.205 114.739 119.914 0.049 0.000 3.188 254 V HA 0.427 4.558 4.120 0.017 0.000 0.305 254 V C -0.586 175.424 176.094 -0.140 0.000 1.232 254 V CA -1.164 61.023 62.300 -0.187 0.000 1.043 254 V CB 0.984 32.715 31.823 -0.153 0.000 1.068 254 V HN 0.064 nan 8.190 nan 0.000 0.439 255 H N 1.417 120.404 119.070 -0.137 0.000 2.928 255 H HA 0.715 5.281 4.556 0.018 0.000 0.338 255 H C 0.359 175.688 175.328 0.002 0.000 1.047 255 H CA 1.058 57.081 56.048 -0.041 0.000 1.435 255 H CB 1.306 31.011 29.762 -0.095 0.000 1.428 255 H HN 1.239 nan 8.280 nan 0.000 0.590 256 A N 2.987 125.899 122.820 0.154 0.000 2.612 256 A HA 0.264 4.595 4.320 0.017 0.000 0.293 256 A C -1.111 176.496 177.584 0.038 0.000 1.075 256 A CA -0.970 51.128 52.037 0.102 0.000 0.680 256 A CB 1.368 20.459 19.000 0.152 0.000 1.279 256 A HN 0.532 nan 8.150 nan 0.000 0.411 257 D N 1.257 121.667 120.400 0.017 0.000 2.325 257 D HA 0.508 5.159 4.640 0.017 0.000 0.251 257 D C -0.501 175.730 176.300 -0.115 0.000 1.196 257 D CA 0.838 54.822 54.000 -0.027 0.000 0.866 257 D CB 0.569 41.369 40.800 0.001 0.000 1.101 257 D HN 0.397 nan 8.370 nan 0.000 0.476 258 I N 2.183 122.645 120.570 -0.180 0.000 2.466 258 I HA 0.147 4.327 4.170 0.017 0.000 0.289 258 I C 0.041 176.043 176.117 -0.192 0.000 1.026 258 I CA -1.008 60.092 61.300 -0.334 0.000 1.078 258 I CB 1.733 39.453 38.000 -0.466 0.000 1.249 258 I HN 0.063 nan 8.210 nan 0.000 0.429 259 N N 6.291 124.933 118.700 -0.097 0.000 2.402 259 N HA 0.237 4.988 4.740 0.017 0.000 0.252 259 N C -1.028 174.434 175.510 -0.081 0.000 1.118 259 N CA -0.065 52.992 53.050 0.012 0.000 0.945 259 N CB 0.749 39.334 38.487 0.164 0.000 1.147 259 N HN 0.291 nan 8.380 nan 0.000 0.495 260 V N 5.048 124.804 119.914 -0.264 0.000 2.481 260 V HA 0.656 4.786 4.120 0.017 0.000 0.286 260 V C -0.218 175.717 176.094 -0.264 0.000 1.042 260 V CA -0.363 61.507 62.300 -0.717 0.000 0.928 260 V CB 0.033 31.410 31.823 -0.743 0.000 0.986 260 V HN 0.610 nan 8.190 nan 0.000 0.462 261 F N 2.883 122.666 119.950 -0.278 0.000 2.807 261 F HA 0.684 5.222 4.527 0.018 0.000 0.316 261 F C -3.279 172.567 175.800 0.077 0.000 1.162 261 F CA -2.969 54.997 58.000 -0.058 0.000 0.910 261 F CB 0.793 39.785 39.000 -0.013 0.000 1.314 261 F HN 0.230 nan 8.300 nan 0.000 0.454 262 P HA 0.278 nan 4.420 nan 0.000 0.260 262 P C 0.574 178.033 177.300 0.264 0.000 1.185 262 P CA 1.831 65.072 63.100 0.236 0.000 0.763 262 P CB 0.419 32.242 31.700 0.204 0.000 0.776 263 G N 3.305 112.182 108.800 0.129 0.000 2.160 263 G HA2 -0.330 3.640 3.960 0.017 0.000 0.251 263 G HA3 -0.330 3.640 3.960 0.017 0.000 0.251 263 G C 0.653 175.494 174.900 -0.098 0.000 1.008 263 G CA 0.435 45.566 45.100 0.051 0.000 0.724 263 G HN 0.685 nan 8.290 nan 0.000 0.514 264 Y N -1.458 118.473 120.300 -0.615 0.000 2.483 264 Y HA 0.172 4.732 4.550 0.018 0.000 0.291 264 Y C 2.061 177.684 175.900 -0.463 0.000 1.143 264 Y CA 1.594 59.074 58.100 -1.033 0.000 1.289 264 Y CB 0.113 37.709 38.460 -1.441 0.000 0.983 264 Y HN 0.416 nan 8.280 nan 0.000 0.556 265 Q N -0.129 119.234 119.800 -0.728 0.000 2.217 265 Q HA 0.145 4.496 4.340 0.017 0.000 0.217 265 Q C 1.731 177.512 176.000 -0.365 0.000 0.844 265 Q CA 0.032 55.500 55.803 -0.558 0.000 0.957 265 Q CB 0.823 29.297 28.738 -0.440 0.000 1.127 265 Q HN 0.429 nan 8.270 nan 0.000 0.503 266 V N 0.816 120.561 119.914 -0.282 0.000 2.490 266 V HA -0.264 3.867 4.120 0.017 0.000 0.250 266 V C 2.367 178.362 176.094 -0.164 0.000 1.061 266 V CA 2.228 64.435 62.300 -0.154 0.000 1.064 266 V CB -0.539 31.242 31.823 -0.070 0.000 0.670 266 V HN 0.483 nan 8.190 nan 0.000 0.461 267 S N -0.036 115.498 115.700 -0.277 0.000 2.419 267 S HA -0.183 4.297 4.470 0.017 0.000 0.233 267 S C 1.911 176.421 174.600 -0.151 0.000 1.016 267 S CA 1.444 59.507 58.200 -0.227 0.000 0.974 267 S CB -0.832 62.208 63.200 -0.267 0.000 0.786 267 S HN 0.585 nan 8.310 nan 0.000 0.492 268 F N 2.205 122.117 119.950 -0.064 0.000 2.113 268 F HA 0.074 4.613 4.527 0.019 0.000 0.297 268 F C 3.048 178.794 175.800 -0.089 0.000 1.103 268 F CA 0.513 58.459 58.000 -0.090 0.000 1.248 268 F CB -0.613 38.304 39.000 -0.138 0.000 0.999 268 F HN 0.327 nan 8.300 nan 0.000 0.475 269 A N -0.054 122.813 122.820 0.078 0.000 1.902 269 A HA -0.240 4.090 4.320 0.017 0.000 0.217 269 A C 2.079 179.662 177.584 -0.001 0.000 1.181 269 A CA 1.908 53.948 52.037 0.005 0.000 0.623 269 A CB -0.817 18.164 19.000 -0.033 0.000 0.818 269 A HN 0.462 nan 8.150 nan 0.000 0.443 270 E N -0.100 120.097 120.200 -0.006 0.000 2.072 270 E HA -0.186 4.174 4.350 0.017 0.000 0.191 270 E C 1.934 178.535 176.600 0.001 0.000 0.985 270 E CA 1.316 57.712 56.400 -0.007 0.000 0.801 270 E CB -0.078 29.614 29.700 -0.014 0.000 0.750 270 E HN 0.626 nan 8.360 nan 0.000 0.452 271 K N 0.185 120.594 120.400 0.015 0.000 2.062 271 K HA -0.059 4.272 4.320 0.017 0.000 0.205 271 K C 2.203 178.807 176.600 0.007 0.000 1.051 271 K CA 1.122 57.419 56.287 0.017 0.000 0.941 271 K CB -0.038 32.486 32.500 0.040 0.000 0.719 271 K HN 0.206 nan 8.250 nan 0.000 0.440 272 I N 0.749 121.327 120.570 0.015 0.000 2.315 272 I HA -0.259 3.921 4.170 0.017 0.000 0.248 272 I C 2.687 178.796 176.117 -0.013 0.000 1.117 272 I CA 0.989 62.287 61.300 -0.004 0.000 1.404 272 I CB -0.161 37.839 38.000 -0.001 0.000 1.071 272 I HN 0.157 nan 8.210 nan 0.000 0.419 273 R N 0.962 121.456 120.500 -0.011 0.000 2.073 273 R HA -0.242 4.109 4.340 0.017 0.000 0.234 273 R C 2.285 178.578 176.300 -0.011 0.000 1.134 273 R CA 2.040 58.132 56.100 -0.013 0.000 0.952 273 R CB -0.176 30.117 30.300 -0.012 0.000 0.850 273 R HN 0.363 nan 8.270 nan 0.000 0.433 274 E N -0.086 120.108 120.200 -0.010 0.000 2.046 274 E HA -0.198 4.162 4.350 0.017 0.000 0.190 274 E C 1.884 178.474 176.600 -0.016 0.000 0.982 274 E CA 1.170 57.564 56.400 -0.010 0.000 0.800 274 E CB 0.142 29.837 29.700 -0.008 0.000 0.756 274 E HN 0.480 nan 8.360 nan 0.000 0.449 275 Q N -0.748 119.039 119.800 -0.021 0.000 2.331 275 Q HA 0.063 4.413 4.340 0.017 0.000 0.203 275 Q C 1.470 177.445 176.000 -0.042 0.000 0.944 275 Q CA 0.881 56.664 55.803 -0.033 0.000 0.892 275 Q CB 0.485 29.198 28.738 -0.042 0.000 0.983 275 Q HN 0.231 nan 8.270 nan 0.000 0.482 276 A N 0.571 123.369 122.820 -0.037 0.000 2.390 276 A HA 0.112 4.442 4.320 0.017 0.000 0.232 276 A C -0.064 177.509 177.584 -0.018 0.000 1.233 276 A CA 0.192 52.206 52.037 -0.038 0.000 0.907 276 A CB 0.177 19.151 19.000 -0.043 0.000 0.967 276 A HN 0.334 nan 8.150 nan 0.000 0.512 280 T N -0.688 113.822 114.554 -0.074 0.000 2.906 280 T HA 0.852 5.213 4.350 0.017 0.000 0.295 280 T C 0.117 174.761 174.700 -0.094 0.000 1.075 280 T CA -0.207 61.831 62.100 -0.104 0.000 1.005 280 T CB 1.893 70.717 68.868 -0.074 0.000 1.136 280 T HN 1.979 nan 8.240 nan 0.000 0.498 281 G N -0.005 108.694 108.800 -0.167 0.000 2.416 281 G HA2 0.662 4.632 3.960 0.017 0.000 0.324 281 G HA3 0.662 4.632 3.960 0.017 0.000 0.324 281 G C -0.458 174.325 174.900 -0.195 0.000 1.194 281 G CA -0.835 44.189 45.100 -0.125 0.000 0.922 281 G HN 1.087 nan 8.290 nan 0.000 0.467 282 A N 1.417 124.222 122.820 -0.024 0.000 2.301 282 A HA 0.827 5.157 4.320 0.017 0.000 0.312 282 A C -0.553 177.025 177.584 -0.009 0.000 1.182 282 A CA -0.748 51.263 52.037 -0.043 0.000 0.826 282 A CB 1.765 20.764 19.000 -0.001 0.000 1.134 282 A HN 1.553 nan 8.150 nan 0.000 0.501 283 V N 1.285 121.156 119.914 -0.071 0.000 3.048 283 V HA 0.844 4.975 4.120 0.017 0.000 0.303 283 V C 0.059 176.103 176.094 -0.083 0.000 1.214 283 V CA 0.974 63.263 62.300 -0.019 0.000 0.984 283 V CB 1.965 33.768 31.823 -0.033 0.000 1.054 283 V HN 2.578 nan 8.190 nan 0.000 0.430 287 T N -0.449 114.125 114.554 0.034 0.000 3.111 287 T HA 0.368 4.728 4.350 0.017 0.000 0.284 287 T C -0.318 174.513 174.700 0.219 0.000 0.983 287 T CA 0.013 62.122 62.100 0.016 0.000 0.900 287 T CB -0.233 68.659 68.868 0.039 0.000 1.132 287 T HN 0.682 nan 8.240 nan 0.000 0.531 288 D N -1.375 119.205 120.400 0.301 0.000 2.583 288 D HA 0.546 5.196 4.640 0.017 0.000 0.248 288 D C 1.280 177.774 176.300 0.323 0.000 1.209 288 D CA -0.696 53.524 54.000 0.368 0.000 0.848 288 D CB 0.715 41.632 40.800 0.195 0.000 1.431 288 D HN -0.091 nan 8.370 nan 0.000 0.436 289 G N -0.107 108.798 108.800 0.175 0.000 2.422 289 G HA2 -0.071 3.899 3.960 0.017 0.000 0.218 289 G HA3 -0.071 3.899 3.960 0.017 0.000 0.218 289 G C 0.630 175.584 174.900 0.089 0.000 1.140 289 G CA 0.431 45.584 45.100 0.089 0.000 0.775 289 G HN 0.439 nan 8.290 nan 0.000 0.545 293 E N 1.016 121.235 120.200 0.032 0.000 2.106 293 E HA -0.156 4.205 4.350 0.017 0.000 0.192 293 E C 1.783 178.399 176.600 0.026 0.000 0.984 293 E CA 1.666 58.078 56.400 0.020 0.000 0.806 293 E CB -0.062 29.657 29.700 0.032 0.000 0.750 293 E HN 0.499 nan 8.360 nan 0.000 0.458 294 E N 0.564 120.785 120.200 0.035 0.000 2.077 294 E HA -0.183 4.178 4.350 0.017 0.000 0.193 294 E C 2.138 178.755 176.600 0.028 0.000 0.989 294 E CA 1.280 57.699 56.400 0.033 0.000 0.800 294 E CB -0.260 29.463 29.700 0.039 0.000 0.746 294 E HN 0.434 nan 8.360 nan 0.000 0.452 295 I N 0.742 121.331 120.570 0.031 0.000 2.226 295 I HA -0.309 3.872 4.170 0.017 0.000 0.245 295 I C 2.591 178.718 176.117 0.018 0.000 1.100 295 I CA 0.886 62.201 61.300 0.025 0.000 1.374 295 I CB -0.228 37.790 38.000 0.030 0.000 1.057 295 I HN 0.109 nan 8.210 nan 0.000 0.413 296 L N -0.340 120.893 121.223 0.017 0.000 2.044 296 L HA -0.180 4.170 4.340 0.017 0.000 0.205 296 L C 2.700 179.577 176.870 0.012 0.000 1.075 296 L CA 1.071 55.917 54.840 0.011 0.000 0.747 296 L CB -0.676 41.384 42.059 0.002 0.000 0.903 296 L HN 0.268 nan 8.230 nan 0.000 0.435 297 Q N 0.106 119.914 119.800 0.014 0.000 2.167 297 Q HA -0.166 4.184 4.340 0.017 0.000 0.202 297 Q C 1.421 177.429 176.000 0.014 0.000 0.970 297 Q CA 1.339 57.151 55.803 0.015 0.000 0.855 297 Q CB -0.411 28.338 28.738 0.019 0.000 0.911 297 Q HN 0.615 nan 8.270 nan 0.000 0.438 298 N N -0.514 118.195 118.700 0.014 0.000 2.383 298 N HA 0.082 4.833 4.740 0.017 0.000 0.192 298 N C 0.344 175.859 175.510 0.009 0.000 1.141 298 N CA 0.233 53.290 53.050 0.012 0.000 0.851 298 N CB 0.402 38.896 38.487 0.013 0.000 0.976 298 N HN 0.305 nan 8.380 nan 0.000 0.465 299 G N 1.494 110.299 108.800 0.008 0.000 2.221 299 G HA2 -0.328 3.642 3.960 0.017 0.000 0.265 299 G HA3 -0.328 3.642 3.960 0.017 0.000 0.265 299 G C 0.838 175.740 174.900 0.003 0.000 1.041 299 G CA 0.091 45.195 45.100 0.006 0.000 0.807 299 G HN 0.426 nan 8.290 nan 0.000 0.502 300 R N -0.406 120.096 120.500 0.003 0.000 2.246 300 R HA 0.538 4.889 4.340 0.017 0.000 0.199 300 R C 1.141 177.438 176.300 -0.005 0.000 0.984 300 R CA 1.183 57.282 56.100 -0.002 0.000 1.015 300 R CB 0.354 30.653 30.300 -0.001 0.000 0.930 300 R HN 1.014 nan 8.270 nan 0.000 0.475 301 A N 0.083 122.903 122.820 0.001 0.000 2.540 301 A HA 0.329 4.659 4.320 0.017 0.000 0.291 301 A C -1.296 176.293 177.584 0.008 0.000 1.083 301 A CA -0.761 51.276 52.037 -0.000 0.000 0.650 301 A CB 1.080 20.083 19.000 0.005 0.000 1.292 301 A HN 0.008 nan 8.150 nan 0.000 0.435 302 D N -0.657 119.749 120.400 0.010 0.000 2.422 302 D HA 0.362 5.012 4.640 0.017 0.000 0.218 302 D C -0.076 176.244 176.300 0.034 0.000 1.047 302 D CA 0.595 54.604 54.000 0.015 0.000 0.885 302 D CB 0.414 41.216 40.800 0.004 0.000 1.035 302 D HN 0.338 nan 8.370 nan 0.000 0.502 303 L N 1.090 122.355 121.223 0.071 0.000 2.388 303 L HA 0.434 4.784 4.340 0.017 0.000 0.264 303 L C -1.158 175.824 176.870 0.187 0.000 0.998 303 L CA -0.995 53.913 54.840 0.112 0.000 0.817 303 L CB 2.699 44.852 42.059 0.157 0.000 1.338 303 L HN -0.142 nan 8.230 nan 0.000 0.414 304 I N 2.317 122.967 120.570 0.133 0.000 2.328 304 I HA 0.291 4.471 4.170 0.017 0.000 0.287 304 I C -0.458 175.772 176.117 0.188 0.000 1.012 304 I CA -0.262 61.139 61.300 0.167 0.000 1.195 304 I CB 0.846 38.903 38.000 0.096 0.000 1.350 304 I HN 0.276 nan 8.210 nan 0.000 0.464 305 F N 6.375 126.334 119.950 0.014 0.000 2.420 305 F HA 0.418 4.955 4.527 0.017 0.000 0.352 305 F C 0.520 176.319 175.800 -0.002 0.000 1.108 305 F CA -0.374 57.641 58.000 0.025 0.000 1.162 305 F CB 0.898 39.913 39.000 0.026 0.000 1.118 305 F HN 0.158 nan 8.300 nan 0.000 0.510 306 I N 3.108 123.737 120.570 0.097 0.000 2.436 306 I HA 0.354 4.534 4.170 0.017 0.000 0.289 306 I C 0.647 176.778 176.117 0.024 0.000 1.010 306 I CA -0.203 61.081 61.300 -0.026 0.000 1.098 306 I CB 1.033 38.898 38.000 -0.224 0.000 1.266 306 I HN 0.694 nan 8.210 nan 0.000 0.434 307 G N 5.642 114.462 108.800 0.034 0.000 2.529 307 G HA2 0.106 4.076 3.960 0.017 0.000 0.220 307 G HA3 0.106 4.076 3.960 0.017 0.000 0.220 307 G C 1.238 176.165 174.900 0.045 0.000 1.976 307 G CA -0.040 45.106 45.100 0.077 0.000 0.789 307 G HN 0.491 nan 8.290 nan 0.000 0.695 308 R N 0.316 120.843 120.500 0.045 0.000 2.127 308 R HA -0.059 4.291 4.340 0.017 0.000 0.238 308 R C 2.328 178.630 176.300 0.003 0.000 1.134 308 R CA 1.457 57.580 56.100 0.038 0.000 0.975 308 R CB -0.118 30.209 30.300 0.044 0.000 0.865 308 R HN 0.385 nan 8.270 nan 0.000 0.447 309 E N 0.915 121.078 120.200 -0.063 0.000 2.204 309 E HA -0.106 4.255 4.350 0.017 0.000 0.195 309 E C 1.495 178.056 176.600 -0.064 0.000 0.990 309 E CA 0.922 57.260 56.400 -0.103 0.000 0.821 309 E CB -0.053 29.478 29.700 -0.282 0.000 0.750 309 E HN 0.293 nan 8.360 nan 0.000 0.477 310 L N -0.157 121.033 121.223 -0.054 0.000 2.478 310 L HA 0.030 4.381 4.340 0.017 0.000 0.223 310 L C 1.771 178.678 176.870 0.061 0.000 1.140 310 L CA 0.195 55.054 54.840 0.032 0.000 0.842 310 L CB -0.003 42.082 42.059 0.043 0.000 0.953 310 L HN 0.225 nan 8.230 nan 0.000 0.452 311 L N -1.281 119.979 121.223 0.061 0.000 2.249 311 L HA -0.030 4.320 4.340 0.017 0.000 0.207 311 L C 2.498 179.404 176.870 0.059 0.000 1.090 311 L CA 0.634 55.524 54.840 0.084 0.000 0.802 311 L CB -0.221 41.896 42.059 0.097 0.000 0.947 311 L HN 0.185 nan 8.230 nan 0.000 0.453 312 R N -0.451 120.076 120.500 0.045 0.000 2.100 312 R HA -0.017 4.333 4.340 0.017 0.000 0.220 312 R C 0.068 176.388 176.300 0.034 0.000 1.091 312 R CA 0.682 56.804 56.100 0.037 0.000 0.986 312 R CB 0.178 30.500 30.300 0.036 0.000 0.888 312 R HN 0.065 nan 8.270 nan 0.000 0.444 313 D N -0.541 119.894 120.400 0.058 0.000 2.346 313 D HA 0.188 4.838 4.640 0.017 0.000 0.255 313 D C -2.240 174.139 176.300 0.131 0.000 1.276 313 D CA -2.332 51.716 54.000 0.080 0.000 0.941 313 D CB 1.628 42.518 40.800 0.150 0.000 1.199 313 D HN -0.236 nan 8.370 nan 0.000 0.537 314 P HA -0.003 nan 4.420 nan 0.000 0.221 314 P C 0.496 178.096 177.300 0.499 0.000 1.145 314 P CA 0.912 64.102 63.100 0.149 0.000 0.795 314 P CB -0.009 31.669 31.700 -0.036 0.000 0.775 315 F N -2.552 117.499 119.950 0.168 0.000 2.925 315 F HA 0.204 4.742 4.527 0.017 0.000 0.302 315 F C 1.446 177.291 175.800 0.075 0.000 1.189 315 F CA -0.952 57.138 58.000 0.150 0.000 1.346 315 F CB -0.282 38.776 39.000 0.096 0.000 0.954 315 F HN -0.128 nan 8.300 nan 0.000 0.506 316 F N 1.985 122.057 119.950 0.203 0.000 2.154 316 F HA -0.305 4.232 4.527 0.017 0.000 0.301 316 F C 2.205 178.081 175.800 0.126 0.000 1.087 316 F CA 1.597 59.671 58.000 0.123 0.000 1.274 316 F CB -0.251 38.818 39.000 0.115 0.000 1.009 316 F HN 0.092 nan 8.300 nan 0.000 0.485 317 A N 0.738 123.602 122.820 0.072 0.000 1.917 317 A HA -0.258 4.072 4.320 0.017 0.000 0.219 317 A C 2.474 180.006 177.584 -0.086 0.000 1.182 317 A CA 1.927 54.003 52.037 0.065 0.000 0.633 317 A CB -0.943 18.216 19.000 0.264 0.000 0.819 317 A HN 0.506 nan 8.150 nan 0.000 0.448 318 R N -1.001 119.336 120.500 -0.271 0.000 2.066 318 R HA -0.114 4.237 4.340 0.017 0.000 0.232 318 R C 2.198 178.285 176.300 -0.355 0.000 1.131 318 R CA 1.999 57.787 56.100 -0.520 0.000 0.955 318 R CB -0.638 28.973 30.300 -1.148 0.000 0.851 318 R HN 0.503 nan 8.270 nan 0.000 0.432 319 T N 0.783 115.166 114.554 -0.285 0.000 2.720 319 T HA -0.140 4.220 4.350 0.017 0.000 0.268 319 T C 1.819 176.385 174.700 -0.224 0.000 1.037 319 T CA 1.482 63.459 62.100 -0.205 0.000 1.144 319 T CB -0.310 68.500 68.868 -0.096 0.000 0.864 319 T HN 0.461 nan 8.240 nan 0.000 0.444 320 A N 1.361 123.949 122.820 -0.387 0.000 1.933 320 A HA 0.179 4.509 4.320 0.017 0.000 0.218 320 A C 2.646 180.222 177.584 -0.013 0.000 1.175 320 A CA 1.784 53.652 52.037 -0.281 0.000 0.628 320 A CB -1.064 17.613 19.000 -0.539 0.000 0.814 320 A HN 0.509 nan 8.150 nan 0.000 0.444 321 A N -0.179 122.606 122.820 -0.057 0.000 1.902 321 A HA -0.148 4.183 4.320 0.017 0.000 0.217 321 A C 2.093 179.600 177.584 -0.129 0.000 1.181 321 A CA 1.797 53.711 52.037 -0.205 0.000 0.623 321 A CB -0.343 18.335 19.000 -0.538 0.000 0.818 321 A HN 0.350 nan 8.150 nan 0.000 0.443 322 K N 0.017 120.336 120.400 -0.135 0.000 2.057 322 K HA -0.156 4.174 4.320 0.017 0.000 0.207 322 K C 2.085 178.655 176.600 -0.049 0.000 1.049 322 K CA 1.709 57.939 56.287 -0.094 0.000 0.931 322 K CB -0.602 31.836 32.500 -0.103 0.000 0.714 322 K HN 0.722 nan 8.250 nan 0.000 0.440 323 Q N 0.273 120.050 119.800 -0.038 0.000 2.170 323 Q HA -0.038 4.312 4.340 0.017 0.000 0.203 323 Q C 1.712 177.720 176.000 0.014 0.000 0.976 323 Q CA 0.856 56.656 55.803 -0.005 0.000 0.858 323 Q CB -0.038 28.703 28.738 0.005 0.000 0.907 323 Q HN 0.241 nan 8.270 nan 0.000 0.433 324 L N 0.319 121.557 121.223 0.026 0.000 2.653 324 L HA 0.123 4.473 4.340 0.017 0.000 0.231 324 L C -0.368 176.517 176.870 0.025 0.000 1.153 324 L CA -0.162 54.707 54.840 0.048 0.000 0.933 324 L CB -0.341 41.785 42.059 0.111 0.000 1.175 324 L HN 0.290 nan 8.230 nan 0.000 0.473 325 N N 0.170 118.869 118.700 -0.002 0.000 2.725 325 N HA -0.192 4.559 4.740 0.017 0.000 0.251 325 N C 0.130 175.628 175.510 -0.020 0.000 1.031 325 N CA 0.702 53.744 53.050 -0.012 0.000 0.720 325 N CB -0.713 37.774 38.487 -0.001 0.000 0.930 325 N HN 0.326 nan 8.380 nan 0.000 0.543 326 T N -0.602 113.924 114.554 -0.047 0.000 2.865 326 T HA 0.436 4.796 4.350 0.017 0.000 0.294 326 T C -1.520 173.097 174.700 -0.139 0.000 1.119 326 T CA -0.573 61.486 62.100 -0.070 0.000 1.007 326 T CB 1.816 70.658 68.868 -0.043 0.000 1.225 326 T HN 0.136 nan 8.240 nan 0.000 0.515 327 E N 1.277 121.393 120.200 -0.140 0.000 2.238 327 E HA 0.655 5.015 4.350 0.017 0.000 0.267 327 E C -0.674 175.802 176.600 -0.206 0.000 0.887 327 E CA -0.790 55.519 56.400 -0.151 0.000 0.769 327 E CB 2.166 31.822 29.700 -0.074 0.000 1.187 327 E HN 0.634 nan 8.360 nan 0.000 0.416 328 I N -1.503 118.941 120.570 -0.210 0.000 2.934 328 I HA 0.639 4.819 4.170 0.017 0.000 0.306 328 I C -2.625 173.470 176.117 -0.037 0.000 1.110 328 I CA -2.746 58.442 61.300 -0.187 0.000 1.019 328 I CB 1.518 39.299 38.000 -0.366 0.000 1.227 328 I HN 0.228 nan 8.210 nan 0.000 0.434 329 P HA 0.386 nan 4.420 nan 0.000 0.271 329 P C -0.811 176.468 177.300 -0.035 0.000 1.216 329 P CA -0.129 62.954 63.100 -0.027 0.000 0.776 329 P CB 0.925 32.599 31.700 -0.044 0.000 0.881 330 A N 4.386 127.133 122.820 -0.122 0.000 2.294 330 A HA 0.673 5.003 4.320 0.017 0.000 0.330 330 A C -2.351 174.890 177.584 -0.571 0.000 1.133 330 A CA -1.711 50.051 52.037 -0.458 0.000 0.836 330 A CB -0.013 18.765 19.000 -0.370 0.000 1.190 330 A HN 0.432 nan 8.150 nan 0.000 0.492 331 P HA 0.008 nan 4.420 nan 0.000 0.268 331 P C 1.087 178.069 177.300 -0.530 0.000 1.205 331 P CA 0.000 62.701 63.100 -0.666 0.000 0.771 331 P CB 0.990 32.148 31.700 -0.903 0.000 0.858 332 V N 3.382 123.086 119.914 -0.350 0.000 2.317 332 V HA -0.326 3.805 4.120 0.017 0.000 0.251 332 V C 2.221 178.184 176.094 -0.218 0.000 1.065 332 V CA 2.300 64.458 62.300 -0.237 0.000 1.049 332 V CB -0.916 30.806 31.823 -0.168 0.000 0.651 332 V HN 0.513 nan 8.190 nan 0.000 0.450 333 Q N -0.957 118.667 119.800 -0.294 0.000 2.291 333 Q HA -0.105 4.245 4.340 0.017 0.000 0.206 333 Q C 1.203 177.234 176.000 0.051 0.000 0.976 333 Q CA 1.494 57.196 55.803 -0.169 0.000 0.875 333 Q CB -0.138 28.461 28.738 -0.232 0.000 0.927 333 Q HN 0.848 nan 8.270 nan 0.000 0.450 334 Y N -0.923 119.225 120.300 -0.253 0.000 2.636 334 Y HA 0.222 4.782 4.550 0.017 0.000 0.260 334 Y C 1.430 177.209 175.900 -0.202 0.000 1.177 334 Y CA -0.679 57.272 58.100 -0.248 0.000 1.209 334 Y CB -0.099 38.069 38.460 -0.487 0.000 1.166 334 Y HN 0.086 nan 8.280 nan 0.000 0.531 335 E N 1.632 121.814 120.200 -0.030 0.000 2.171 335 E HA -0.185 4.175 4.350 0.017 0.000 0.197 335 E C 1.414 178.052 176.600 0.063 0.000 0.997 335 E CA 1.486 57.882 56.400 -0.007 0.000 0.810 335 E CB 0.059 29.740 29.700 -0.032 0.000 0.738 335 E HN 0.360 nan 8.360 nan 0.000 0.467 336 R N -1.411 119.132 120.500 0.071 0.000 2.320 336 R HA 0.208 4.559 4.340 0.017 0.000 0.211 336 R C 1.573 177.934 176.300 0.102 0.000 0.931 336 R CA 0.537 56.682 56.100 0.074 0.000 1.071 336 R CB 0.501 30.833 30.300 0.053 0.000 1.025 336 R HN 0.210 nan 8.270 nan 0.000 0.495 337 G N -0.337 108.562 108.800 0.165 0.000 2.834 337 G HA2 -0.023 3.947 3.960 0.017 0.000 0.198 337 G HA3 -0.023 3.947 3.960 0.017 0.000 0.198 337 G C -0.110 174.973 174.900 0.305 0.000 1.070 337 G CA -0.401 44.821 45.100 0.202 0.000 0.771 337 G HN 0.023 nan 8.290 nan 0.000 0.601 338 W N 0.000 121.325 121.300 0.041 0.000 2.388 338 W HA 0.000 4.670 4.660 0.017 0.000 0.303 338 W CA 0.000 57.361 57.345 0.026 0.000 1.226 338 W CB 0.000 29.474 29.460 0.024 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535