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 1g3i_1_T DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EAXXXXXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRA RAEDVAEXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXIDDEA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXSGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.392 174.600 -0.347 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 3 E N 0.587 120.308 120.200 -0.800 0.000 2.433 3 E HA 0.660 5.010 4.350 0.000 0.000 0.278 3 E C -0.311 175.777 176.600 -0.853 0.000 0.976 3 E CA -0.595 55.260 56.400 -0.909 0.000 0.793 3 E CB 1.025 30.017 29.700 -1.180 0.000 1.311 3 E HN 0.169 nan 8.360 nan 0.000 0.460 4 M N -0.156 119.136 119.600 -0.514 0.000 1.703 4 M HA 0.313 4.793 4.480 0.000 0.000 0.160 4 M C 0.418 176.564 176.300 -0.256 0.000 1.205 4 M CA 0.131 55.243 55.300 -0.314 0.000 0.775 4 M CB 0.243 32.729 32.600 -0.191 0.000 1.051 4 M HN 0.438 nan 8.290 nan 0.000 0.417 5 T N -0.288 114.202 114.554 -0.106 0.000 2.900 5 T HA 0.397 4.747 4.350 0.000 0.000 0.295 5 T C -2.089 172.606 174.700 -0.009 0.000 1.044 5 T CA -2.281 59.811 62.100 -0.013 0.000 0.995 5 T CB 1.452 70.336 68.868 0.027 0.000 1.072 5 T HN 0.348 nan 8.240 nan 0.000 0.473 6 P HA -0.120 nan 4.420 nan 0.000 0.214 6 P C 1.414 178.718 177.300 0.007 0.000 1.163 6 P CA 1.008 64.116 63.100 0.013 0.000 0.883 6 P CB 0.159 31.877 31.700 0.030 0.000 0.788 7 R N 0.436 120.945 120.500 0.014 0.000 2.204 7 R HA -0.187 4.153 4.340 0.000 0.000 0.253 7 R C 2.201 178.502 176.300 0.002 0.000 1.172 7 R CA 1.902 58.008 56.100 0.010 0.000 0.994 7 R CB -0.653 29.656 30.300 0.015 0.000 0.874 7 R HN 0.365 nan 8.270 nan 0.000 0.462 8 E N -1.261 118.937 120.200 -0.003 0.000 2.201 8 E HA 0.054 4.404 4.350 0.000 0.000 0.193 8 E C 1.904 178.495 176.600 -0.016 0.000 0.957 8 E CA 0.591 56.985 56.400 -0.010 0.000 0.858 8 E CB 0.047 29.736 29.700 -0.017 0.000 0.816 8 E HN 0.282 nan 8.360 nan 0.000 0.475 9 I N 1.390 121.946 120.570 -0.023 0.000 2.248 9 I HA -0.301 3.869 4.170 0.000 0.000 0.248 9 I C 2.300 178.406 176.117 -0.019 0.000 1.107 9 I CA 0.891 62.173 61.300 -0.031 0.000 1.373 9 I CB -0.526 37.452 38.000 -0.036 0.000 1.055 9 I HN -0.011 nan 8.210 nan 0.000 0.418 10 V N 0.583 120.491 119.914 -0.010 0.000 2.214 10 V HA -0.331 3.789 4.120 0.000 0.000 0.247 10 V C 2.486 178.580 176.094 -0.001 0.000 1.051 10 V CA 2.488 64.785 62.300 -0.005 0.000 1.003 10 V CB -0.932 30.890 31.823 -0.002 0.000 0.635 10 V HN 0.399 nan 8.190 nan 0.000 0.447 11 S N -0.864 114.836 115.700 -0.000 0.000 2.440 11 S HA -0.280 4.190 4.470 0.000 0.000 0.240 11 S C 1.902 176.511 174.600 0.016 0.000 1.014 11 S CA 1.802 60.004 58.200 0.003 0.000 0.980 11 S CB -0.392 62.808 63.200 -0.000 0.000 0.775 11 S HN 0.749 nan 8.310 nan 0.000 0.499 12 E N 0.385 120.596 120.200 0.018 0.000 2.385 12 E HA 0.096 4.446 4.350 0.000 0.000 0.194 12 E C 1.578 178.229 176.600 0.085 0.000 1.013 12 E CA 0.211 56.638 56.400 0.044 0.000 0.866 12 E CB 0.071 29.778 29.700 0.012 0.000 0.832 12 E HN 0.457 nan 8.360 nan 0.000 0.500 13 L N 0.498 121.752 121.223 0.051 0.000 2.416 13 L HA 0.029 4.369 4.340 0.000 0.000 0.216 13 L C 0.938 177.858 176.870 0.084 0.000 1.098 13 L CA 0.172 55.051 54.840 0.066 0.000 0.840 13 L CB 0.128 42.189 42.059 0.004 0.000 0.981 13 L HN -0.030 nan 8.230 nan 0.000 0.462 14 D N 0.590 121.013 120.400 0.038 0.000 2.368 14 D HA -0.098 4.542 4.640 0.000 0.000 0.250 14 D C 1.295 177.573 176.300 -0.037 0.000 1.142 14 D CA 0.715 54.715 54.000 -0.001 0.000 0.925 14 D CB 0.095 40.886 40.800 -0.015 0.000 0.896 14 D HN 0.446 nan 8.370 nan 0.000 0.525 15 Q N -1.413 118.378 119.800 -0.016 0.000 2.164 15 Q HA 0.123 4.463 4.340 0.000 0.000 0.226 15 Q C 0.274 175.984 176.000 -0.483 0.000 0.813 15 Q CA 0.109 55.772 55.803 -0.232 0.000 0.978 15 Q CB 0.688 29.315 28.738 -0.185 0.000 1.149 15 Q HN 0.355 nan 8.270 nan 0.000 0.489 16 H N -1.247 117.813 119.070 -0.016 0.000 3.876 16 H HA 0.339 4.895 4.556 0.000 0.000 0.262 16 H C -0.185 175.122 175.328 -0.034 0.000 1.158 16 H CA 0.017 56.057 56.048 -0.012 0.000 1.170 16 H CB 1.494 31.251 29.762 -0.008 0.000 1.528 16 H HN -0.062 nan 8.280 nan 0.000 0.689 17 I N 1.546 122.155 120.570 0.064 0.000 2.854 17 I HA 0.148 4.318 4.170 0.000 0.000 0.280 17 I C -1.050 175.055 176.117 -0.020 0.000 1.482 17 I CA -0.638 60.668 61.300 0.009 0.000 0.884 17 I CB 1.289 39.293 38.000 0.007 0.000 1.600 17 I HN 0.031 nan 8.210 nan 0.000 0.585 18 I N 3.542 124.086 120.570 -0.044 0.000 2.696 18 I HA 0.698 4.868 4.170 0.000 0.000 0.284 18 I C 0.998 177.083 176.117 -0.053 0.000 1.129 18 I CA 1.349 62.619 61.300 -0.051 0.000 1.410 18 I CB 0.533 38.494 38.000 -0.065 0.000 1.399 18 I HN 0.674 nan 8.210 nan 0.000 0.579 19 G N 4.976 113.752 108.800 -0.040 0.000 2.418 19 G HA2 -0.027 3.933 3.960 0.000 0.000 0.206 19 G HA3 -0.027 3.933 3.960 0.000 0.000 0.206 19 G C -0.307 174.580 174.900 -0.022 0.000 1.202 19 G CA -0.238 44.842 45.100 -0.034 0.000 1.061 19 G HN 0.904 nan 8.290 nan 0.000 0.563 20 Q N -1.870 117.920 119.800 -0.016 0.000 1.233 20 Q HA 0.017 4.357 4.340 0.000 0.000 0.411 20 Q C 1.211 177.209 176.000 -0.004 0.000 1.001 20 Q CA 3.541 59.340 55.803 -0.006 0.000 0.547 20 Q CB -1.547 27.188 28.738 -0.005 0.000 4.952 20 Q HN 2.864 nan 8.270 nan 0.000 0.552 21 A N -1.513 121.307 122.820 -0.000 0.000 3.522 21 A HA -0.052 4.268 4.320 0.000 0.000 0.100 21 A C 0.724 178.311 177.584 0.005 0.000 1.309 21 A CA 0.610 52.648 52.037 0.001 0.000 1.277 21 A CB -1.052 17.949 19.000 0.001 0.000 0.983 21 A HN 0.575 nan 8.150 nan 0.000 0.456 22 D N 1.468 121.873 120.400 0.007 0.000 2.280 22 D HA -0.085 4.555 4.640 0.000 0.000 0.206 22 D C 1.941 178.248 176.300 0.012 0.000 0.988 22 D CA 1.573 55.579 54.000 0.010 0.000 0.886 22 D CB -0.279 40.528 40.800 0.011 0.000 0.914 22 D HN 0.607 nan 8.370 nan 0.000 0.473 23 A N 1.970 124.796 122.820 0.011 0.000 1.821 23 A HA -0.241 4.079 4.320 0.000 0.000 0.215 23 A C 2.135 179.726 177.584 0.012 0.000 1.216 23 A CA 1.672 53.718 52.037 0.014 0.000 0.615 23 A CB -0.543 18.465 19.000 0.012 0.000 0.862 23 A HN 0.119 nan 8.150 nan 0.000 0.450 24 K N -0.583 119.820 120.400 0.005 0.000 2.015 24 K HA -0.238 4.083 4.320 0.000 0.000 0.216 24 K C 2.286 178.889 176.600 0.004 0.000 1.052 24 K CA 1.866 58.152 56.287 -0.000 0.000 0.937 24 K CB -0.353 32.145 32.500 -0.005 0.000 0.719 24 K HN 0.364 nan 8.250 nan 0.000 0.446 25 R N 0.272 120.776 120.500 0.007 0.000 2.162 25 R HA -0.250 4.090 4.340 0.000 0.000 0.245 25 R C 2.461 178.771 176.300 0.016 0.000 1.129 25 R CA 1.968 58.075 56.100 0.011 0.000 0.940 25 R CB -0.671 29.636 30.300 0.012 0.000 0.875 25 R HN 0.350 nan 8.270 nan 0.000 0.437 26 A N 0.195 123.027 122.820 0.019 0.000 2.015 26 A HA -0.071 4.249 4.320 0.000 0.000 0.219 26 A C 2.308 179.910 177.584 0.030 0.000 1.163 26 A CA 1.212 53.265 52.037 0.026 0.000 0.646 26 A CB -0.211 18.806 19.000 0.027 0.000 0.806 26 A HN 0.166 nan 8.150 nan 0.000 0.448 27 V N -0.272 119.656 119.914 0.024 0.000 2.427 27 V HA -0.200 3.920 4.120 0.000 0.000 0.248 27 V C 2.948 179.050 176.094 0.013 0.000 1.051 27 V CA 1.732 64.044 62.300 0.021 0.000 1.048 27 V CB -1.188 30.638 31.823 0.005 0.000 0.666 27 V HN 0.608 nan 8.190 nan 0.000 0.456 28 A N 1.456 124.282 122.820 0.009 0.000 1.832 28 A HA -0.154 4.166 4.320 0.000 0.000 0.214 28 A C 2.122 179.721 177.584 0.025 0.000 1.200 28 A CA 1.797 53.839 52.037 0.008 0.000 0.610 28 A CB -0.708 18.296 19.000 0.007 0.000 0.842 28 A HN 0.642 nan 8.150 nan 0.000 0.444 29 I N -2.339 118.250 120.570 0.032 0.000 2.874 29 I HA -0.179 3.991 4.170 0.000 0.000 0.271 29 I C 2.004 178.151 176.117 0.050 0.000 1.263 29 I CA 1.395 62.720 61.300 0.043 0.000 1.443 29 I CB -0.442 37.581 38.000 0.037 0.000 1.100 29 I HN 0.208 nan 8.210 nan 0.000 0.480 30 A N 1.389 124.236 122.820 0.045 0.000 1.935 30 A HA 0.043 4.363 4.320 0.000 0.000 0.214 30 A C 2.161 179.778 177.584 0.054 0.000 1.178 30 A CA 0.971 53.039 52.037 0.052 0.000 0.640 30 A CB -0.531 18.500 19.000 0.052 0.000 0.825 30 A HN 0.458 nan 8.150 nan 0.000 0.447 31 L N -0.532 120.717 121.223 0.042 0.000 2.179 31 L HA 0.095 4.435 4.340 0.000 0.000 0.208 31 L C 2.255 179.175 176.870 0.083 0.000 1.096 31 L CA 1.830 56.692 54.840 0.037 0.000 0.779 31 L CB -0.512 41.544 42.059 -0.006 0.000 0.922 31 L HN 0.332 nan 8.230 nan 0.000 0.443 32 R N -0.004 120.555 120.500 0.099 0.000 2.092 32 R HA -0.063 4.277 4.340 0.000 0.000 0.231 32 R C 1.809 178.224 176.300 0.192 0.000 1.119 32 R CA 1.426 57.633 56.100 0.178 0.000 0.970 32 R CB -0.536 29.849 30.300 0.141 0.000 0.864 32 R HN 0.400 nan 8.270 nan 0.000 0.440 33 N N 0.184 118.955 118.700 0.118 0.000 2.521 33 N HA -0.063 4.677 4.740 0.000 0.000 0.188 33 N C 0.962 176.526 175.510 0.091 0.000 1.146 33 N CA 0.454 53.557 53.050 0.088 0.000 0.893 33 N CB 0.087 38.612 38.487 0.063 0.000 0.975 33 N HN 0.237 nan 8.380 nan 0.000 0.451 34 R N -1.224 119.350 120.500 0.123 0.000 2.362 34 R HA 0.018 4.358 4.340 0.000 0.000 0.227 34 R C 1.232 177.638 176.300 0.176 0.000 0.905 34 R CA -0.051 56.115 56.100 0.111 0.000 1.067 34 R CB 0.167 30.520 30.300 0.089 0.000 1.078 34 R HN 0.155 nan 8.270 nan 0.000 0.516 35 W N 0.344 121.636 121.300 -0.013 0.000 2.922 35 W HA 0.145 4.806 4.660 0.000 0.000 0.260 35 W C 1.266 177.776 176.519 -0.015 0.000 1.088 35 W CA 0.304 57.639 57.345 -0.017 0.000 1.694 35 W CB 0.126 29.578 29.460 -0.014 0.000 1.064 35 W HN -0.212 nan 8.180 nan 0.000 0.611 36 R N 1.037 121.478 120.500 -0.098 0.000 2.249 36 R HA -0.127 4.213 4.340 0.000 0.000 0.230 36 R C 1.994 178.187 176.300 -0.178 0.000 1.121 36 R CA 1.286 57.227 56.100 -0.266 0.000 0.997 36 R CB -0.818 29.410 30.300 -0.120 0.000 0.867 36 R HN 0.373 nan 8.270 nan 0.000 0.465 37 R N -0.017 120.431 120.500 -0.087 0.000 2.200 37 R HA -0.000 4.340 4.340 0.000 0.000 0.208 37 R C 1.930 178.181 176.300 -0.083 0.000 1.033 37 R CA 0.569 56.632 56.100 -0.063 0.000 1.000 37 R CB -0.008 30.280 30.300 -0.021 0.000 0.906 37 R HN -0.018 nan 8.270 nan 0.000 0.462 38 M N 0.970 120.515 119.600 -0.092 0.000 2.123 38 M HA -0.048 4.432 4.480 0.000 0.000 0.263 38 M C 0.551 176.788 176.300 -0.104 0.000 1.069 38 M CA 1.695 56.952 55.300 -0.071 0.000 1.133 38 M CB 0.183 32.787 32.600 0.006 0.000 1.356 38 M HN -0.066 nan 8.290 nan 0.000 0.415 39 Q N 0.935 120.623 119.800 -0.187 0.000 3.151 39 Q HA 0.382 4.722 4.340 0.000 0.000 0.277 39 Q C -1.367 174.563 176.000 -0.117 0.000 1.343 39 Q CA 0.496 56.200 55.803 -0.166 0.000 0.925 39 Q CB -0.670 27.918 28.738 -0.250 0.000 1.771 39 Q HN 0.408 nan 8.270 nan 0.000 0.514 40 L N -0.071 121.105 121.223 -0.078 0.000 2.466 40 L HA 0.292 4.632 4.340 0.000 0.000 0.258 40 L C 0.409 177.263 176.870 -0.026 0.000 0.973 40 L CA -1.217 53.592 54.840 -0.051 0.000 0.826 40 L CB 2.109 44.140 42.059 -0.046 0.000 1.372 40 L HN 0.341 nan 8.230 nan 0.000 0.409 41 Q N 0.505 120.298 119.800 -0.013 0.000 3.001 41 Q HA -0.060 4.280 4.340 0.000 0.000 0.190 41 Q C 0.463 176.476 176.000 0.021 0.000 1.201 41 Q CA 0.121 55.925 55.803 0.000 0.000 1.308 41 Q CB 0.485 29.225 28.738 0.003 0.000 1.467 41 Q HN 0.620 nan 8.270 nan 0.000 0.706 42 E N 0.537 120.753 120.200 0.027 0.000 2.028 42 E HA -0.043 4.307 4.350 0.000 0.000 0.190 42 E C -1.003 175.694 176.600 0.161 0.000 0.984 42 E CA 1.019 57.444 56.400 0.041 0.000 0.800 42 E CB -1.200 28.491 29.700 -0.014 0.000 0.758 42 E HN 0.463 nan 8.360 nan 0.000 0.448 43 P HA -0.164 nan 4.420 nan 0.000 0.205 43 P C 0.331 177.716 177.300 0.142 0.000 1.181 43 P CA 1.315 64.541 63.100 0.210 0.000 0.933 43 P CB -0.097 31.663 31.700 0.101 0.000 0.775 44 L N -0.725 120.534 121.223 0.060 0.000 3.163 44 L HA 0.041 4.381 4.340 0.000 0.000 0.261 44 L C 1.985 178.866 176.870 0.018 0.000 1.313 44 L CA 0.538 55.387 54.840 0.015 0.000 1.111 44 L CB -0.844 41.215 42.059 0.001 0.000 1.511 44 L HN 0.071 nan 8.230 nan 0.000 0.419 45 R N -0.584 119.955 120.500 0.064 0.000 3.749 45 R HA -0.015 4.325 4.340 0.000 0.000 0.142 45 R C 2.205 178.549 176.300 0.073 0.000 0.750 45 R CA 0.003 56.131 56.100 0.046 0.000 1.004 45 R CB -0.041 30.288 30.300 0.048 0.000 1.509 45 R HN 0.515 nan 8.270 nan 0.000 0.494 46 H N 1.590 120.688 119.070 0.046 0.000 2.561 46 H HA -0.008 4.548 4.556 0.000 0.000 0.278 46 H C -0.545 174.941 175.328 0.263 0.000 1.014 46 H CA 0.980 57.143 56.048 0.191 0.000 1.211 46 H CB 0.016 29.872 29.762 0.156 0.000 1.365 46 H HN 0.432 nan 8.280 nan 0.000 0.594 47 E N 0.188 120.234 120.200 -0.257 0.000 3.303 47 E HA 0.428 4.779 4.350 0.000 0.000 0.215 47 E C -0.910 175.654 176.600 -0.061 0.000 1.181 47 E CA -0.710 55.563 56.400 -0.211 0.000 0.998 47 E CB 0.947 30.412 29.700 -0.392 0.000 1.312 47 E HN 0.083 nan 8.360 nan 0.000 0.412 48 V N 1.909 121.849 119.914 0.043 0.000 4.346 48 V HA 0.056 4.176 4.120 0.000 0.000 0.603 48 V C -0.421 175.734 176.094 0.100 0.000 1.862 48 V CA -0.161 62.166 62.300 0.045 0.000 2.819 48 V CB 0.796 32.633 31.823 0.023 0.000 0.917 48 V HN 0.591 nan 8.190 nan 0.000 0.608 49 T N 4.570 119.185 114.554 0.102 0.000 2.867 49 T HA 0.081 4.431 4.350 0.000 0.000 0.290 49 T C -2.039 172.726 174.700 0.107 0.000 1.025 49 T CA 0.382 62.551 62.100 0.115 0.000 1.146 49 T CB 0.454 69.354 68.868 0.053 0.000 1.024 49 T HN 0.496 nan 8.240 nan 0.000 0.519 50 P HA 0.065 nan 4.420 nan 0.000 0.272 50 P C -0.233 177.123 177.300 0.095 0.000 1.243 50 P CA -0.178 62.985 63.100 0.105 0.000 0.803 50 P CB 0.408 32.174 31.700 0.109 0.000 0.974 51 K N 2.147 122.598 120.400 0.085 0.000 2.354 51 K HA 0.285 4.605 4.320 0.000 0.000 0.257 51 K C -0.115 176.540 176.600 0.093 0.000 1.062 51 K CA -0.351 55.982 56.287 0.078 0.000 0.971 51 K CB -0.126 32.410 32.500 0.060 0.000 1.305 51 K HN 0.350 nan 8.250 nan 0.000 0.449 52 N N 2.310 121.081 118.700 0.118 0.000 2.381 52 N HA 0.160 4.900 4.740 0.000 0.000 0.241 52 N C 0.234 175.807 175.510 0.105 0.000 1.279 52 N CA 0.349 53.488 53.050 0.148 0.000 0.896 52 N CB 0.921 39.528 38.487 0.199 0.000 1.118 52 N HN 0.380 nan 8.380 nan 0.000 0.438 53 I N 1.089 121.728 120.570 0.115 0.000 2.646 53 I HA 0.371 4.541 4.170 0.000 0.000 0.299 53 I C -0.473 175.678 176.117 0.057 0.000 1.036 53 I CA -0.699 60.649 61.300 0.081 0.000 1.074 53 I CB 1.830 39.884 38.000 0.089 0.000 1.258 53 I HN 0.107 nan 8.210 nan 0.000 0.430 54 L N 5.614 126.843 121.223 0.010 0.000 2.372 54 L HA 0.508 4.848 4.340 0.000 0.000 0.273 54 L C -0.655 176.166 176.870 -0.081 0.000 0.989 54 L CA -0.393 54.411 54.840 -0.059 0.000 0.841 54 L CB 1.661 43.663 42.059 -0.094 0.000 1.225 54 L HN 0.502 nan 8.230 nan 0.000 0.414 55 M N 4.786 124.338 119.600 -0.080 0.000 2.105 55 M HA 0.403 4.883 4.480 0.000 0.000 0.350 55 M C -0.478 175.732 176.300 -0.150 0.000 1.308 55 M CA -0.118 55.147 55.300 -0.059 0.000 1.108 55 M CB 1.101 33.725 32.600 0.040 0.000 1.622 55 M HN 0.450 nan 8.290 nan 0.000 0.468 56 I N 3.449 123.939 120.570 -0.133 0.000 2.291 56 I HA 0.593 4.763 4.170 0.000 0.000 0.290 56 I C 0.475 176.562 176.117 -0.050 0.000 1.050 56 I CA -0.242 60.968 61.300 -0.150 0.000 1.245 56 I CB 0.881 38.815 38.000 -0.111 0.000 1.405 56 I HN 0.797 nan 8.210 nan 0.000 0.478 57 G N 6.087 114.869 108.800 -0.030 0.000 2.547 57 G HA2 0.440 4.400 3.960 0.000 0.000 0.291 57 G HA3 0.440 4.400 3.960 0.000 0.000 0.291 57 G C -3.167 171.754 174.900 0.035 0.000 1.471 57 G CA -0.831 44.278 45.100 0.015 0.000 0.798 57 G HN 0.193 nan 8.290 nan 0.000 0.504 58 P HA 0.170 nan 4.420 nan 0.000 0.282 58 P C 0.206 177.544 177.300 0.063 0.000 1.294 58 P CA 0.408 63.547 63.100 0.064 0.000 0.852 58 P CB 0.338 32.083 31.700 0.076 0.000 1.287 59 T N -0.351 114.244 114.554 0.068 0.000 3.053 59 T HA 0.530 4.880 4.350 0.000 0.000 0.363 59 T C 0.521 175.262 174.700 0.068 0.000 1.239 59 T CA 0.295 62.434 62.100 0.065 0.000 1.071 59 T CB -0.068 68.836 68.868 0.060 0.000 1.089 59 T HN 0.688 nan 8.240 nan 0.000 0.527 60 G N 1.117 109.954 108.800 0.061 0.000 2.977 60 G HA2 -0.212 3.748 3.960 0.000 0.000 0.211 60 G HA3 -0.212 3.748 3.960 0.000 0.000 0.211 60 G C 1.071 175.984 174.900 0.022 0.000 0.994 60 G CA 0.087 45.215 45.100 0.046 0.000 0.795 60 G HN 0.821 nan 8.290 nan 0.000 0.518 61 V N 0.072 120.007 119.914 0.035 0.000 3.444 61 V HA 0.494 4.614 4.120 0.000 0.000 0.271 61 V C 1.360 177.454 176.094 0.000 0.000 1.188 61 V CA 0.955 63.261 62.300 0.011 0.000 1.168 61 V CB -0.813 31.029 31.823 0.031 0.000 0.810 61 V HN 2.223 nan 8.190 nan 0.000 0.500 62 G N 0.767 109.578 108.800 0.019 0.000 3.129 62 G HA2 -0.176 3.784 3.960 0.000 0.000 0.385 62 G HA3 -0.176 3.784 3.960 0.000 0.000 0.385 62 G C -0.050 174.879 174.900 0.048 0.000 1.046 62 G CA 0.260 45.373 45.100 0.023 0.000 0.933 62 G HN 0.508 nan 8.290 nan 0.000 0.424 63 K N 0.489 120.953 120.400 0.106 0.000 2.474 63 K HA 0.129 4.449 4.320 0.000 0.000 0.204 63 K C 2.226 178.958 176.600 0.219 0.000 1.220 63 K CA 0.779 57.181 56.287 0.191 0.000 0.966 63 K CB 0.578 33.228 32.500 0.250 0.000 1.049 63 K HN 0.396 nan 8.250 nan 0.000 0.554 64 T N 1.297 115.929 114.554 0.131 0.000 3.009 64 T HA 0.008 4.358 4.350 0.000 0.000 0.258 64 T C 1.455 176.018 174.700 -0.229 0.000 1.063 64 T CA 0.715 62.722 62.100 -0.155 0.000 1.139 64 T CB 0.169 69.124 68.868 0.146 0.000 0.890 64 T HN 0.065 nan 8.240 nan 0.000 0.471 65 E N 1.443 121.583 120.200 -0.100 0.000 2.051 65 E HA -0.003 4.347 4.350 0.000 0.000 0.192 65 E C 2.097 178.594 176.600 -0.172 0.000 0.991 65 E CA 0.864 57.196 56.400 -0.114 0.000 0.799 65 E CB -0.297 29.375 29.700 -0.047 0.000 0.748 65 E HN 0.486 nan 8.360 nan 0.000 0.449 66 I N 0.537 121.027 120.570 -0.134 0.000 2.916 66 I HA -0.186 3.984 4.170 0.000 0.000 0.267 66 I C 2.018 178.011 176.117 -0.206 0.000 1.263 66 I CA 0.711 61.933 61.300 -0.130 0.000 1.471 66 I CB -0.159 37.808 38.000 -0.055 0.000 1.089 66 I HN -0.028 nan 8.210 nan 0.000 0.468 67 A N 0.274 122.890 122.820 -0.339 0.000 2.140 67 A HA 0.008 4.328 4.320 0.000 0.000 0.209 67 A C 2.341 179.479 177.584 -0.743 0.000 1.181 67 A CA 0.127 51.908 52.037 -0.427 0.000 0.824 67 A CB -0.143 18.418 19.000 -0.732 0.000 0.879 67 A HN 0.278 nan 8.150 nan 0.000 0.480 68 R N -0.675 119.394 120.500 -0.718 0.000 2.112 68 R HA 0.088 4.428 4.340 0.000 0.000 0.216 68 R C 0.720 176.634 176.300 -0.642 0.000 1.080 68 R CA 0.320 55.863 56.100 -0.929 0.000 0.996 68 R CB 0.029 30.072 30.300 -0.428 0.000 0.902 68 R HN 0.067 nan 8.270 nan 0.000 0.449 69 R N 1.143 121.386 120.500 -0.428 0.000 3.298 69 R HA 0.069 4.409 4.340 0.000 0.000 0.249 69 R C 0.040 176.161 176.300 -0.298 0.000 1.563 69 R CA 0.175 56.071 56.100 -0.341 0.000 1.378 69 R CB 0.109 30.237 30.300 -0.287 0.000 1.250 69 R HN 0.200 nan 8.270 nan 0.000 0.580 70 L N -1.793 119.210 121.223 -0.367 0.000 3.521 70 L HA 0.330 4.670 4.340 0.000 0.000 0.323 70 L C 0.824 177.522 176.870 -0.286 0.000 1.268 70 L CA 0.314 54.991 54.840 -0.272 0.000 1.064 70 L CB 0.826 42.749 42.059 -0.226 0.000 1.455 70 L HN 0.085 nan 8.230 nan 0.000 0.622 71 A N -1.204 121.390 122.820 -0.378 0.000 1.975 71 A HA 0.294 4.614 4.320 0.000 0.000 0.197 71 A C 1.758 179.219 177.584 -0.205 0.000 1.537 71 A CA 0.036 51.897 52.037 -0.294 0.000 0.972 71 A CB 0.177 18.907 19.000 -0.451 0.000 1.019 71 A HN 0.064 nan 8.150 nan 0.000 0.488 72 K N -0.317 119.942 120.400 -0.234 0.000 2.243 72 K HA 0.215 4.535 4.320 0.000 0.000 0.201 72 K C -0.178 176.328 176.600 -0.158 0.000 1.051 72 K CA 0.626 56.809 56.287 -0.173 0.000 0.970 72 K CB -0.046 32.344 32.500 -0.183 0.000 0.755 72 K HN 0.335 nan 8.250 nan 0.000 0.465 73 L N 0.220 121.335 121.223 -0.179 0.000 3.048 73 L HA 0.286 4.626 4.340 0.000 0.000 0.234 73 L C 0.376 177.163 176.870 -0.138 0.000 1.318 73 L CA -0.085 54.666 54.840 -0.150 0.000 1.109 73 L CB 0.643 42.609 42.059 -0.155 0.000 1.480 73 L HN 0.082 nan 8.230 nan 0.000 0.495 74 A N -0.555 122.187 122.820 -0.131 0.000 2.399 74 A HA 0.049 4.369 4.320 0.000 0.000 0.218 74 A C 0.544 178.066 177.584 -0.104 0.000 2.864 74 A CA -0.398 51.565 52.037 -0.123 0.000 1.547 74 A CB -0.827 18.102 19.000 -0.119 0.000 0.283 74 A HN 0.345 nan 8.150 nan 0.000 0.542 75 N N -0.108 118.533 118.700 -0.098 0.000 2.513 75 N HA 0.036 4.776 4.740 0.000 0.000 0.300 75 N C -0.394 175.084 175.510 -0.054 0.000 1.359 75 N CA 0.648 53.654 53.050 -0.074 0.000 0.673 75 N CB -0.259 38.188 38.487 -0.066 0.000 0.980 75 N HN 1.833 nan 8.380 nan 0.000 0.515 76 A N 3.535 126.331 122.820 -0.040 0.000 2.583 76 A HA 0.543 4.863 4.320 0.000 0.000 0.298 76 A C -2.910 174.689 177.584 0.024 0.000 1.055 76 A CA -0.961 51.069 52.037 -0.012 0.000 0.714 76 A CB 1.282 20.275 19.000 -0.013 0.000 1.277 76 A HN 0.177 nan 8.150 nan 0.000 0.406 77 P HA 0.319 nan 4.420 nan 0.000 0.262 77 P C -0.969 176.409 177.300 0.130 0.000 1.199 77 P CA 0.658 63.789 63.100 0.051 0.000 0.763 77 P CB -0.032 31.672 31.700 0.007 0.000 0.790 78 F N 5.412 125.336 119.950 -0.043 0.000 2.556 78 F HA 0.774 5.301 4.527 0.000 0.000 0.327 78 F C -0.687 175.107 175.800 -0.009 0.000 1.059 78 F CA -1.280 56.698 58.000 -0.035 0.000 0.953 78 F CB 1.231 40.199 39.000 -0.053 0.000 1.227 78 F HN 0.146 nan 8.300 nan 0.000 0.478 79 I N 3.687 123.779 120.570 -0.797 0.000 2.750 79 I HA 0.243 4.413 4.170 0.000 0.000 0.284 79 I C -1.895 173.876 176.117 -0.577 0.000 1.498 79 I CA -0.413 60.581 61.300 -0.510 0.000 1.078 79 I CB 1.448 39.325 38.000 -0.204 0.000 1.423 79 I HN 0.609 nan 8.210 nan 0.000 0.423 80 K N 6.858 127.038 120.400 -0.368 0.000 2.182 80 K HA 0.893 5.213 4.320 0.000 0.000 0.262 80 K C -1.296 175.285 176.600 -0.032 0.000 0.957 80 K CA -0.672 55.553 56.287 -0.102 0.000 0.842 80 K CB 1.545 34.092 32.500 0.079 0.000 1.099 80 K HN 0.509 nan 8.250 nan 0.000 0.438 81 V N 0.233 120.137 119.914 -0.016 0.000 2.876 81 V HA 0.531 4.651 4.120 0.000 0.000 0.312 81 V C -1.121 174.957 176.094 -0.028 0.000 1.085 81 V CA -0.967 61.321 62.300 -0.020 0.000 0.945 81 V CB 1.667 33.478 31.823 -0.021 0.000 1.017 81 V HN 0.822 nan 8.190 nan 0.000 0.428 82 E N 2.679 122.871 120.200 -0.014 0.000 2.101 82 E HA 0.720 5.070 4.350 0.000 0.000 0.260 82 E C 0.353 176.945 176.600 -0.014 0.000 0.897 82 E CA 0.101 56.492 56.400 -0.014 0.000 0.744 82 E CB 0.989 30.692 29.700 0.005 0.000 1.140 82 E HN 1.256 nan 8.360 nan 0.000 0.419 96 V N 1.546 121.462 119.914 0.002 0.000 2.788 96 V HA 0.060 4.180 4.120 0.000 0.000 0.241 96 V C 1.030 177.131 176.094 0.011 0.000 1.083 96 V CA 1.155 63.456 62.300 0.002 0.000 1.103 96 V CB -0.096 31.724 31.823 -0.005 0.000 0.800 96 V HN 0.683 nan 8.190 nan 0.000 0.476 97 D N 1.311 121.719 120.400 0.014 0.000 2.312 97 D HA -0.101 4.539 4.640 0.000 0.000 0.211 97 D C 2.284 178.597 176.300 0.021 0.000 0.964 97 D CA 1.504 55.517 54.000 0.022 0.000 0.877 97 D CB -0.060 40.752 40.800 0.020 0.000 0.924 97 D HN 0.580 nan 8.370 nan 0.000 0.515 98 S N 0.560 116.269 115.700 0.015 0.000 2.493 98 S HA -0.122 4.348 4.470 0.000 0.000 0.243 98 S C 2.033 176.639 174.600 0.010 0.000 0.991 98 S CA 0.366 58.573 58.200 0.012 0.000 0.957 98 S CB -0.613 62.592 63.200 0.009 0.000 0.756 98 S HN 0.300 nan 8.310 nan 0.000 0.521 99 I N 0.396 120.976 120.570 0.018 0.000 2.546 99 I HA -0.059 4.111 4.170 0.000 0.000 0.255 99 I C 1.988 178.117 176.117 0.020 0.000 1.163 99 I CA 0.706 62.019 61.300 0.021 0.000 1.457 99 I CB -0.242 37.787 38.000 0.048 0.000 1.092 99 I HN 0.314 nan 8.210 nan 0.000 0.434 100 I N 0.331 120.917 120.570 0.026 0.000 2.556 100 I HA -0.095 4.075 4.170 0.000 0.000 0.251 100 I C 2.571 178.684 176.117 -0.006 0.000 1.105 100 I CA 1.001 62.310 61.300 0.016 0.000 1.436 100 I CB -1.017 37.002 38.000 0.033 0.000 1.139 100 I HN 0.193 nan 8.210 nan 0.000 0.438 101 R N 1.082 121.582 120.500 0.001 0.000 2.170 101 R HA -0.222 4.118 4.340 0.000 0.000 0.242 101 R C 1.260 177.548 176.300 -0.021 0.000 1.145 101 R CA 1.938 58.035 56.100 -0.005 0.000 0.984 101 R CB 0.027 30.334 30.300 0.012 0.000 0.869 101 R HN 0.306 nan 8.270 nan 0.000 0.455 102 D N -0.213 120.176 120.400 -0.018 0.000 2.346 102 D HA -0.066 4.574 4.640 0.000 0.000 0.206 102 D C 1.474 177.751 176.300 -0.037 0.000 1.001 102 D CA 0.261 54.247 54.000 -0.023 0.000 0.871 102 D CB 0.074 40.865 40.800 -0.015 0.000 0.943 102 D HN 0.164 nan 8.370 nan 0.000 0.518 103 L N 0.387 121.585 121.223 -0.041 0.000 2.291 103 L HA -0.001 4.339 4.340 0.000 0.000 0.214 103 L C 1.812 178.646 176.870 -0.059 0.000 1.120 103 L CA 1.469 56.281 54.840 -0.047 0.000 0.799 103 L CB -0.406 41.626 42.059 -0.046 0.000 0.925 103 L HN -0.120 nan 8.230 nan 0.000 0.446 104 T N -1.222 113.280 114.554 -0.087 0.000 2.937 104 T HA -0.067 4.283 4.350 0.000 0.000 0.260 104 T C 1.158 175.748 174.700 -0.183 0.000 1.051 104 T CA 1.203 63.209 62.100 -0.156 0.000 1.141 104 T CB -0.162 68.572 68.868 -0.223 0.000 0.879 104 T HN 0.274 nan 8.240 nan 0.000 0.459 105 D N 0.855 121.179 120.400 -0.125 0.000 2.378 105 D HA 0.032 4.672 4.640 0.000 0.000 0.222 105 D C 1.527 177.807 176.300 -0.034 0.000 0.980 105 D CA 0.447 54.404 54.000 -0.072 0.000 0.907 105 D CB 0.033 40.820 40.800 -0.022 0.000 0.899 105 D HN 0.243 nan 8.370 nan 0.000 0.527 106 S N -1.302 114.377 115.700 -0.035 0.000 2.650 106 S HA 0.436 4.906 4.470 0.000 0.000 0.240 106 S C 1.299 175.894 174.600 -0.009 0.000 1.007 106 S CA 0.106 58.301 58.200 -0.008 0.000 0.984 106 S CB 0.233 63.437 63.200 0.008 0.000 0.910 106 S HN 0.167 nan 8.310 nan 0.000 0.509 107 A N 0.820 123.621 122.820 -0.033 0.000 2.140 107 A HA 0.444 4.764 4.320 0.000 0.000 0.209 107 A C 1.634 179.207 177.584 -0.018 0.000 1.181 107 A CA 0.111 52.131 52.037 -0.028 0.000 0.824 107 A CB -0.205 18.765 19.000 -0.051 0.000 0.879 107 A HN 0.578 nan 8.150 nan 0.000 0.480 108 M N -0.525 119.066 119.600 -0.014 0.000 2.495 108 M HA 0.134 4.614 4.480 0.000 0.000 0.237 108 M C 1.017 177.325 176.300 0.013 0.000 1.131 108 M CA 0.457 55.764 55.300 0.011 0.000 1.032 108 M CB 0.190 32.815 32.600 0.042 0.000 1.513 108 M HN 0.149 nan 8.290 nan 0.000 0.488 109 K N 0.398 120.802 120.400 0.006 0.000 2.367 109 K HA 0.231 4.551 4.320 0.000 0.000 0.194 109 K C 1.212 177.812 176.600 0.000 0.000 1.027 109 K CA 0.497 56.788 56.287 0.007 0.000 1.075 109 K CB 0.724 33.229 32.500 0.008 0.000 0.845 109 K HN 0.382 nan 8.250 nan 0.000 0.529 110 L N 0.039 121.260 121.223 -0.003 0.000 2.966 110 L HA 0.102 4.442 4.340 0.000 0.000 0.262 110 L C 1.180 178.044 176.870 -0.009 0.000 1.165 110 L CA 0.077 54.911 54.840 -0.010 0.000 0.978 110 L CB 1.043 43.094 42.059 -0.013 0.000 1.337 110 L HN -0.172 nan 8.230 nan 0.000 0.563 111 V N -1.091 118.821 119.914 -0.003 0.000 3.572 111 V HA 0.089 4.209 4.120 0.000 0.000 0.260 111 V C 1.878 177.975 176.094 0.005 0.000 1.324 111 V CA 0.350 62.650 62.300 -0.000 0.000 1.068 111 V CB 0.621 32.446 31.823 0.004 0.000 0.837 111 V HN 0.304 nan 8.190 nan 0.000 0.450 112 R N 0.150 120.655 120.500 0.008 0.000 2.362 112 R HA 0.102 4.442 4.340 0.000 0.000 0.227 112 R C 1.737 178.039 176.300 0.005 0.000 0.905 112 R CA 0.358 56.464 56.100 0.010 0.000 1.067 112 R CB 0.377 30.688 30.300 0.018 0.000 1.078 112 R HN 0.386 nan 8.270 nan 0.000 0.516 113 Q N -0.643 119.157 119.800 -0.000 0.000 2.281 113 Q HA 0.146 4.486 4.340 0.000 0.000 0.215 113 Q C 0.997 176.992 176.000 -0.009 0.000 0.867 113 Q CA 0.479 56.280 55.803 -0.004 0.000 0.940 113 Q CB 0.849 29.583 28.738 -0.006 0.000 1.111 113 Q HN 0.180 nan 8.270 nan 0.000 0.513 114 Q N -0.835 118.960 119.800 -0.008 0.000 2.317 114 Q HA 0.150 4.490 4.340 0.000 0.000 0.220 114 Q C 0.623 176.618 176.000 -0.008 0.000 0.873 114 Q CA 0.351 56.147 55.803 -0.012 0.000 0.936 114 Q CB 1.082 29.811 28.738 -0.015 0.000 1.105 114 Q HN 0.325 nan 8.270 nan 0.000 0.520 115 E N 0.246 120.444 120.200 -0.004 0.000 2.465 115 E HA 0.142 4.492 4.350 0.000 0.000 0.209 115 E C 1.210 177.809 176.600 -0.001 0.000 0.951 115 E CA -0.120 56.279 56.400 -0.002 0.000 0.997 115 E CB 0.740 30.442 29.700 0.002 0.000 1.025 115 E HN 0.200 nan 8.360 nan 0.000 0.500 116 I N 0.777 121.346 120.570 -0.001 0.000 3.605 116 I HA -0.057 4.113 4.170 0.000 0.000 0.301 116 I C 1.185 177.300 176.117 -0.003 0.000 1.267 116 I CA 0.101 61.401 61.300 -0.001 0.000 1.236 116 I CB -0.037 37.963 38.000 -0.000 0.000 1.010 116 I HN -0.053 nan 8.210 nan 0.000 0.491 117 A N 1.305 124.122 122.820 -0.005 0.000 2.284 117 A HA 0.069 4.389 4.320 0.000 0.000 0.219 117 A C 1.964 179.544 177.584 -0.006 0.000 2.353 117 A CA 0.334 52.367 52.037 -0.007 0.000 1.164 117 A CB -0.452 18.543 19.000 -0.009 0.000 1.293 117 A HN 0.328 nan 8.150 nan 0.000 0.586 118 K N 0.505 120.902 120.400 -0.006 0.000 2.281 118 K HA -0.132 4.188 4.320 0.000 0.000 0.203 118 K C 1.140 177.738 176.600 -0.003 0.000 1.046 118 K CA 1.917 58.201 56.287 -0.005 0.000 0.938 118 K CB -0.461 32.035 32.500 -0.006 0.000 0.737 118 K HN 0.513 nan 8.250 nan 0.000 0.458 119 N N 0.643 119.341 118.700 -0.003 0.000 2.398 119 N HA -0.015 4.725 4.740 0.000 0.000 0.188 119 N C 0.263 175.772 175.510 -0.001 0.000 1.122 119 N CA -0.016 53.034 53.050 -0.001 0.000 0.866 119 N CB 0.287 38.774 38.487 0.000 0.000 0.970 119 N HN 0.317 nan 8.380 nan 0.000 0.462 120 R N -2.211 118.288 120.500 -0.002 0.000 2.451 120 R HA 0.264 4.604 4.340 0.000 0.000 0.320 120 R C -0.001 176.297 176.300 -0.003 0.000 0.731 120 R CA 0.029 56.127 56.100 -0.002 0.000 0.978 120 R CB -0.858 29.441 30.300 -0.002 0.000 1.654 120 R HN -0.026 nan 8.270 nan 0.000 0.520 121 A N 0.694 123.511 122.820 -0.004 0.000 2.324 121 A HA 0.395 4.715 4.320 0.000 0.000 0.220 121 A C 1.308 178.889 177.584 -0.004 0.000 1.209 121 A CA -0.163 51.871 52.037 -0.005 0.000 0.918 121 A CB 0.147 19.144 19.000 -0.006 0.000 0.959 121 A HN 0.198 nan 8.150 nan 0.000 0.507 122 R N -1.269 119.228 120.500 -0.004 0.000 2.531 122 R HA 0.371 4.711 4.340 0.000 0.000 0.316 122 R C 0.814 177.112 176.300 -0.003 0.000 0.955 122 R CA 0.698 56.796 56.100 -0.003 0.000 1.120 122 R CB 0.731 31.029 30.300 -0.003 0.000 1.361 122 R HN 0.282 nan 8.270 nan 0.000 0.534 123 A N 0.558 123.376 122.820 -0.002 0.000 2.545 123 A HA 0.127 4.447 4.320 0.000 0.000 0.263 123 A C 1.061 178.644 177.584 -0.002 0.000 1.202 123 A CA -0.028 52.008 52.037 -0.002 0.000 0.959 123 A CB 0.429 19.428 19.000 -0.001 0.000 1.124 123 A HN 0.121 nan 8.150 nan 0.000 0.543 124 E N -0.480 119.719 120.200 -0.003 0.000 2.571 124 E HA 0.079 4.429 4.350 0.000 0.000 0.222 124 E C 0.201 176.800 176.600 -0.003 0.000 0.904 124 E CA 0.456 56.854 56.400 -0.003 0.000 1.157 124 E CB 0.275 29.973 29.700 -0.003 0.000 1.158 124 E HN 0.193 nan 8.360 nan 0.000 0.540 125 D N -0.134 120.264 120.400 -0.003 0.000 2.368 125 D HA 0.148 4.788 4.640 0.000 0.000 0.218 125 D C 0.313 176.611 176.300 -0.003 0.000 1.112 125 D CA 0.236 54.234 54.000 -0.003 0.000 0.834 125 D CB 1.358 42.156 40.800 -0.004 0.000 0.953 125 D HN 0.075 nan 8.370 nan 0.000 0.505 126 V N -0.105 119.808 119.914 -0.003 0.000 3.411 126 V HA 0.260 4.380 4.120 0.000 0.000 0.287 126 V C 0.915 177.008 176.094 -0.002 0.000 1.543 126 V CA 0.108 62.407 62.300 -0.002 0.000 1.028 126 V CB 1.289 33.111 31.823 -0.002 0.000 0.840 126 V HN 0.132 nan 8.190 nan 0.000 0.435 127 A N 0.207 123.026 122.820 -0.002 0.000 2.749 127 A HA 0.510 4.830 4.320 0.000 0.000 0.299 127 A C 0.402 177.985 177.584 -0.002 0.000 1.105 127 A CA -0.337 51.699 52.037 -0.002 0.000 0.987 127 A CB -0.148 18.852 19.000 -0.002 0.000 1.180 127 A HN 0.442 nan 8.150 nan 0.000 0.528 228 D N 1.144 121.543 120.400 -0.001 0.000 2.327 228 D HA -0.054 4.586 4.640 0.000 0.000 0.205 228 D C 0.973 177.272 176.300 -0.001 0.000 0.989 228 D CA 1.556 55.555 54.000 -0.002 0.000 0.873 228 D CB 0.210 41.009 40.800 -0.002 0.000 0.955 228 D HN 0.686 nan 8.370 nan 0.000 0.515 229 D N -0.558 119.841 120.400 -0.001 0.000 2.348 229 D HA -0.059 4.581 4.640 0.000 0.000 0.211 229 D C 1.727 178.027 176.300 -0.001 0.000 0.998 229 D CA 0.305 54.305 54.000 -0.001 0.000 0.873 229 D CB 0.048 40.848 40.800 -0.000 0.000 0.925 229 D HN 0.035 nan 8.370 nan 0.000 0.524 230 E N 0.611 120.810 120.200 -0.001 0.000 2.086 230 E HA 0.155 4.505 4.350 0.000 0.000 0.190 230 E C 2.017 178.616 176.600 -0.001 0.000 0.975 230 E CA 1.160 57.559 56.400 -0.001 0.000 0.813 230 E CB -0.255 29.445 29.700 -0.001 0.000 0.768 230 E HN 0.268 nan 8.360 nan 0.000 0.457 231 A N 0.503 123.322 122.820 -0.001 0.000 1.935 231 A HA 0.196 4.516 4.320 0.000 0.000 0.214 231 A C 2.344 179.928 177.584 -0.001 0.000 1.178 231 A CA 1.264 53.301 52.037 -0.001 0.000 0.640 231 A CB -0.730 18.269 19.000 -0.001 0.000 0.825 231 A HN 0.313 nan 8.150 nan 0.000 0.447 232 A N 0.556 123.376 122.820 -0.001 0.000 1.917 232 A HA -0.197 4.123 4.320 0.000 0.000 0.219 232 A C 1.756 179.340 177.584 0.000 0.000 1.182 232 A CA 1.742 53.779 52.037 -0.000 0.000 0.633 232 A CB -0.537 18.463 19.000 -0.000 0.000 0.819 232 A HN 0.491 nan 8.150 nan 0.000 0.448 233 K N 0.197 120.597 120.400 0.000 0.000 2.773 233 K HA 0.133 4.453 4.320 0.000 0.000 0.222 233 K C 1.181 177.781 176.600 -0.000 0.000 0.985 233 K CA -0.150 56.138 56.287 0.000 0.000 1.126 233 K CB -0.487 32.012 32.500 -0.000 0.000 0.919 233 K HN 0.579 nan 8.250 nan 0.000 0.487 234 L N 0.815 122.038 121.223 0.000 0.000 2.017 234 L HA -0.171 4.169 4.340 0.000 0.000 0.208 234 L C 0.384 177.254 176.870 0.001 0.000 1.073 234 L CA 1.078 55.918 54.840 0.000 0.000 0.745 234 L CB 0.074 42.133 42.059 0.000 0.000 0.894 234 L HN 0.251 nan 8.230 nan 0.000 0.432 235 I N -0.983 119.588 120.570 0.001 0.000 9.216 235 I HA -0.318 3.852 4.170 0.000 0.000 0.126 235 I C -0.133 175.986 176.117 0.003 0.000 1.867 235 I CA 0.679 61.981 61.300 0.002 0.000 2.042 235 I CB -0.945 37.055 38.000 0.000 0.000 3.973 235 I HN 0.511 nan 8.210 nan 0.000 0.171 236 N N 4.916 123.619 118.700 0.004 0.000 2.725 236 N HA 0.309 5.049 4.740 0.000 0.000 0.248 236 N C -1.651 173.862 175.510 0.005 0.000 1.402 236 N CA -1.256 51.797 53.050 0.005 0.000 0.766 236 N CB 1.528 40.020 38.487 0.008 0.000 1.223 236 N HN 0.302 nan 8.380 nan 0.000 0.515 237 P HA -0.041 nan 4.420 nan 0.000 0.215 237 P C 0.326 177.623 177.300 -0.005 0.000 1.157 237 P CA 1.219 64.316 63.100 -0.006 0.000 0.859 237 P CB 0.569 32.263 31.700 -0.010 0.000 0.786 238 E N -0.517 119.682 120.200 -0.002 0.000 2.445 238 E HA -0.023 4.327 4.350 0.000 0.000 0.189 238 E C 1.287 177.891 176.600 0.007 0.000 1.069 238 E CA 0.391 56.791 56.400 0.000 0.000 0.871 238 E CB 0.410 30.109 29.700 -0.001 0.000 0.991 238 E HN 0.400 nan 8.360 nan 0.000 0.481 239 E N -0.182 120.024 120.200 0.010 0.000 2.489 239 E HA 0.024 4.374 4.350 0.000 0.000 0.208 239 E C 1.163 177.775 176.600 0.021 0.000 0.814 239 E CA -0.014 56.395 56.400 0.014 0.000 1.348 239 E CB -0.053 29.653 29.700 0.011 0.000 1.334 239 E HN 0.060 nan 8.360 nan 0.000 0.672 240 L N 0.920 122.157 121.223 0.023 0.000 2.599 240 L HA 0.308 4.648 4.340 0.000 0.000 0.230 240 L C 1.001 177.903 176.870 0.054 0.000 1.141 240 L CA 1.063 55.923 54.840 0.033 0.000 0.877 240 L CB 0.001 42.078 42.059 0.030 0.000 1.009 240 L HN -0.058 nan 8.230 nan 0.000 0.447 241 K N -1.160 119.269 120.400 0.049 0.000 2.493 241 K HA 0.098 4.418 4.320 0.000 0.000 0.207 241 K C 0.915 177.555 176.600 0.066 0.000 1.033 241 K CA 0.073 56.403 56.287 0.072 0.000 1.161 241 K CB 0.348 32.865 32.500 0.029 0.000 0.873 241 K HN 0.200 nan 8.250 nan 0.000 0.491 242 Q N -0.990 118.840 119.800 0.051 0.000 1.891 242 Q HA 0.085 4.425 4.340 0.000 0.000 0.206 242 Q C 0.919 176.939 176.000 0.034 0.000 0.710 242 Q CA 0.332 56.159 55.803 0.040 0.000 0.840 242 Q CB 0.390 29.145 28.738 0.029 0.000 1.211 242 Q HN -0.041 nan 8.270 nan 0.000 0.424 243 K N -0.545 119.875 120.400 0.033 0.000 2.334 243 K HA 0.410 4.730 4.320 0.000 0.000 0.195 243 K C 1.369 177.984 176.600 0.025 0.000 1.045 243 K CA 1.091 57.393 56.287 0.026 0.000 1.004 243 K CB 0.129 32.642 32.500 0.022 0.000 0.837 243 K HN 0.171 nan 8.250 nan 0.000 0.510 244 A N 0.322 123.163 122.820 0.035 0.000 1.975 244 A HA 0.147 4.467 4.320 0.000 0.000 0.215 244 A C 1.862 179.453 177.584 0.012 0.000 1.170 244 A CA 0.773 52.826 52.037 0.028 0.000 0.656 244 A CB -0.343 18.688 19.000 0.052 0.000 0.821 244 A HN 0.265 nan 8.150 nan 0.000 0.449 245 I N -0.583 120.001 120.570 0.023 0.000 3.059 245 I HA -0.083 4.087 4.170 0.000 0.000 0.270 245 I C 1.262 177.390 176.117 0.019 0.000 1.238 245 I CA 0.849 62.157 61.300 0.014 0.000 1.478 245 I CB -0.250 37.769 38.000 0.032 0.000 1.097 245 I HN 0.162 nan 8.210 nan 0.000 0.455 246 D N 1.242 121.655 120.400 0.023 0.000 2.312 246 D HA -0.043 4.597 4.640 0.000 0.000 0.211 246 D C 2.149 178.461 176.300 0.019 0.000 0.964 246 D CA 0.839 54.853 54.000 0.024 0.000 0.877 246 D CB 0.213 41.026 40.800 0.022 0.000 0.924 246 D HN 0.311 nan 8.370 nan 0.000 0.515 247 A N -0.467 122.360 122.820 0.012 0.000 2.030 247 A HA 0.032 4.352 4.320 0.000 0.000 0.215 247 A C 2.148 179.734 177.584 0.004 0.000 1.164 247 A CA 0.415 52.456 52.037 0.006 0.000 0.697 247 A CB -0.077 18.923 19.000 0.000 0.000 0.827 247 A HN 0.115 nan 8.150 nan 0.000 0.457 248 V N 0.018 119.933 119.914 0.000 0.000 2.300 248 V HA -0.184 3.936 4.120 0.000 0.000 0.241 248 V C 2.245 178.344 176.094 0.008 0.000 1.034 248 V CA 1.856 64.152 62.300 -0.007 0.000 1.021 248 V CB -0.869 30.940 31.823 -0.022 0.000 0.662 248 V HN 0.587 nan 8.190 nan 0.000 0.458 249 E N -0.311 119.905 120.200 0.027 0.000 2.208 249 E HA -0.362 3.988 4.350 0.000 0.000 0.202 249 E C 2.115 178.769 176.600 0.091 0.000 1.014 249 E CA 2.088 58.525 56.400 0.061 0.000 0.819 249 E CB -0.009 29.736 29.700 0.076 0.000 0.735 249 E HN 0.535 nan 8.360 nan 0.000 0.469 250 Q N 0.152 119.987 119.800 0.058 0.000 2.514 250 Q HA 0.073 4.413 4.340 0.000 0.000 0.208 250 Q C 0.003 176.023 176.000 0.033 0.000 0.938 250 Q CA 0.465 56.300 55.803 0.053 0.000 0.892 250 Q CB 0.618 29.370 28.738 0.023 0.000 1.050 250 Q HN -0.009 nan 8.270 nan 0.000 0.595 251 N N 1.404 120.114 118.700 0.016 0.000 2.663 251 N HA 0.395 5.135 4.740 0.000 0.000 0.250 251 N C -0.965 174.541 175.510 -0.006 0.000 1.129 251 N CA 0.458 53.511 53.050 0.004 0.000 0.995 251 N CB 0.828 39.315 38.487 -0.001 0.000 1.324 251 N HN 0.304 nan 8.380 nan 0.000 0.512 252 G N 1.180 109.967 108.800 -0.022 0.000 2.741 252 G HA2 0.590 4.550 3.960 0.000 0.000 0.293 252 G HA3 0.590 4.550 3.960 0.000 0.000 0.293 252 G C -0.776 174.078 174.900 -0.077 0.000 1.457 252 G CA -0.440 44.630 45.100 -0.049 0.000 1.098 252 G HN 0.336 nan 8.290 nan 0.000 0.536 253 I N 2.427 122.991 120.570 -0.010 0.000 2.410 253 I HA 0.321 4.491 4.170 0.000 0.000 0.286 253 I C -0.451 175.672 176.117 0.009 0.000 1.009 253 I CA -1.015 60.312 61.300 0.045 0.000 1.111 253 I CB 2.171 40.313 38.000 0.238 0.000 1.262 253 I HN 0.117 nan 8.210 nan 0.000 0.443 254 V N 6.180 126.043 119.914 -0.084 0.000 2.435 254 V HA 0.402 4.522 4.120 0.000 0.000 0.290 254 V C -0.688 175.514 176.094 0.180 0.000 1.030 254 V CA -0.696 61.593 62.300 -0.019 0.000 0.881 254 V CB 1.834 33.681 31.823 0.040 0.000 0.983 254 V HN 0.427 nan 8.190 nan 0.000 0.445 255 F N 5.505 125.379 119.950 -0.127 0.000 2.449 255 F HA 0.651 5.178 4.527 0.000 0.000 0.342 255 F C -0.204 175.581 175.800 -0.026 0.000 1.127 255 F CA -1.171 56.802 58.000 -0.046 0.000 0.975 255 F CB 1.328 40.266 39.000 -0.103 0.000 1.146 255 F HN 0.355 nan 8.300 nan 0.000 0.444 256 I N 5.365 125.696 120.570 -0.399 0.000 2.361 256 I HA 0.159 4.329 4.170 0.000 0.000 0.282 256 I C -0.452 175.352 176.117 -0.522 0.000 1.075 256 I CA -0.628 60.477 61.300 -0.325 0.000 1.205 256 I CB 0.596 38.496 38.000 -0.166 0.000 1.406 256 I HN 0.459 nan 8.210 nan 0.000 0.481 257 D N 6.137 126.266 120.400 -0.451 0.000 2.362 257 D HA 0.028 4.669 4.640 0.000 0.000 0.242 257 D C 0.135 176.342 176.300 -0.154 0.000 1.132 257 D CA 0.445 54.247 54.000 -0.329 0.000 0.907 257 D CB 0.776 41.525 40.800 -0.085 0.000 1.195 257 D HN 0.355 nan 8.370 nan 0.000 0.429 258 E N 1.806 121.947 120.200 -0.097 0.000 2.446 258 E HA -0.247 4.103 4.350 0.000 0.000 0.162 258 E C 0.449 177.046 176.600 -0.006 0.000 1.797 258 E CA 0.219 56.608 56.400 -0.018 0.000 0.619 258 E CB -0.950 28.756 29.700 0.009 0.000 1.050 258 E HN 0.575 nan 8.360 nan 0.000 0.321 259 I N 1.413 121.996 120.570 0.021 0.000 2.731 259 I HA -0.160 4.010 4.170 0.000 0.000 0.260 259 I C 1.939 178.151 176.117 0.158 0.000 1.138 259 I CA 0.710 62.045 61.300 0.059 0.000 1.461 259 I CB 0.140 38.164 38.000 0.040 0.000 1.128 259 I HN 0.312 nan 8.210 nan 0.000 0.438 260 D N 1.331 121.936 120.400 0.343 0.000 2.191 260 D HA -0.299 4.341 4.640 0.000 0.000 0.195 260 D C 1.345 177.666 176.300 0.034 0.000 1.003 260 D CA 1.150 55.285 54.000 0.224 0.000 0.867 260 D CB -0.735 40.230 40.800 0.275 0.000 0.926 260 D HN 0.311 nan 8.370 nan 0.000 0.450 261 K N 0.820 121.250 120.400 0.050 0.000 2.589 261 K HA -0.068 4.252 4.320 0.000 0.000 0.195 261 K C 1.866 178.464 176.600 -0.004 0.000 1.040 261 K CA 0.410 56.705 56.287 0.013 0.000 0.950 261 K CB -0.335 32.175 32.500 0.017 0.000 0.781 261 K HN 0.627 nan 8.250 nan 0.000 0.486 262 I N -3.369 117.199 120.570 -0.004 0.000 3.833 262 I HA 0.197 4.367 4.170 0.000 0.000 0.328 262 I C -0.291 175.807 176.117 -0.031 0.000 1.554 262 I CA -0.709 60.582 61.300 -0.015 0.000 1.116 262 I CB 0.145 38.139 38.000 -0.010 0.000 1.182 262 I HN -0.248 nan 8.210 nan 0.000 0.459 263 C N 2.208 121.473 119.300 -0.058 0.000 2.364 263 C HA 0.428 4.888 4.460 0.000 0.000 0.356 263 C C 0.570 175.513 174.990 -0.079 0.000 1.201 263 C CA -0.790 58.175 59.018 -0.088 0.000 2.227 263 C CB 1.366 29.000 27.740 -0.177 0.000 2.387 263 C HN 0.521 nan 8.230 nan 0.000 0.546 264 K N 2.249 122.606 120.400 -0.072 0.000 2.451 264 K HA 0.263 4.583 4.320 0.000 0.000 0.280 264 K C -0.201 176.359 176.600 -0.067 0.000 1.020 264 K CA 0.320 56.572 56.287 -0.058 0.000 1.008 264 K CB 0.241 32.711 32.500 -0.050 0.000 0.917 264 K HN 0.755 nan 8.250 nan 0.000 0.478 270 G N 0.468 109.258 108.800 -0.016 0.000 2.784 270 G HA2 0.446 4.406 3.960 0.000 0.000 0.208 270 G HA3 0.446 4.406 3.960 0.000 0.000 0.208 270 G C 1.087 175.980 174.900 -0.012 0.000 1.120 270 G CA 0.485 45.576 45.100 -0.014 0.000 0.774 270 G HN 0.778 nan 8.290 nan 0.000 0.528 271 A N 0.931 123.745 122.820 -0.011 0.000 2.275 271 A HA 0.405 4.725 4.320 0.000 0.000 0.212 271 A C 0.458 178.037 177.584 -0.009 0.000 1.201 271 A CA 0.924 52.955 52.037 -0.009 0.000 0.843 271 A CB -0.002 18.994 19.000 -0.008 0.000 0.873 271 A HN 0.368 nan 8.150 nan 0.000 0.492 272 D N -2.080 118.313 120.400 -0.011 0.000 2.823 272 D HA 0.265 4.905 4.640 0.000 0.000 0.255 272 D C -0.032 176.260 176.300 -0.014 0.000 1.257 272 D CA -0.410 53.583 54.000 -0.011 0.000 0.803 272 D CB -0.090 40.703 40.800 -0.011 0.000 1.384 272 D HN -0.145 nan 8.370 nan 0.000 0.541 273 V N 0.658 120.564 119.914 -0.014 0.000 3.444 273 V HA -0.136 3.984 4.120 0.000 0.000 0.271 273 V C 2.145 178.229 176.094 -0.016 0.000 1.188 273 V CA 1.511 63.801 62.300 -0.016 0.000 1.168 273 V CB -0.829 30.985 31.823 -0.015 0.000 0.810 273 V HN 0.659 nan 8.190 nan 0.000 0.500 274 S N 0.399 116.091 115.700 -0.014 0.000 2.507 274 S HA -0.117 4.353 4.470 0.000 0.000 0.235 274 S C 1.889 176.480 174.600 -0.016 0.000 0.988 274 S CA 0.654 58.845 58.200 -0.014 0.000 0.944 274 S CB -0.385 62.808 63.200 -0.011 0.000 0.762 274 S HN 0.627 nan 8.310 nan 0.000 0.526 275 R N 0.873 121.362 120.500 -0.018 0.000 2.189 275 R HA 0.131 4.471 4.340 0.000 0.000 0.218 275 R C 2.201 178.488 176.300 -0.023 0.000 1.074 275 R CA 1.168 57.256 56.100 -0.020 0.000 0.991 275 R CB -0.106 30.180 30.300 -0.022 0.000 0.883 275 R HN 0.609 nan 8.270 nan 0.000 0.457 276 E N -0.311 119.875 120.200 -0.023 0.000 2.452 276 E HA 0.001 4.351 4.350 0.000 0.000 0.197 276 E C 1.608 178.194 176.600 -0.023 0.000 1.022 276 E CA 0.176 56.561 56.400 -0.025 0.000 0.890 276 E CB 0.355 30.040 29.700 -0.025 0.000 0.918 276 E HN 0.360 nan 8.360 nan 0.000 0.496 277 G N 0.511 109.299 108.800 -0.021 0.000 2.395 277 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 277 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 277 G C 1.550 176.437 174.900 -0.022 0.000 1.177 277 G CA 0.461 45.550 45.100 -0.020 0.000 0.794 277 G HN 0.154 nan 8.290 nan 0.000 0.532 278 V N 0.712 120.613 119.914 -0.022 0.000 2.287 278 V HA -0.249 3.871 4.120 0.000 0.000 0.248 278 V C 2.748 178.822 176.094 -0.034 0.000 1.053 278 V CA 2.274 64.559 62.300 -0.025 0.000 1.027 278 V CB -0.539 31.271 31.823 -0.022 0.000 0.646 278 V HN 0.467 nan 8.190 nan 0.000 0.447 279 Q N -0.858 118.922 119.800 -0.033 0.000 2.368 279 Q HA -0.256 4.084 4.340 0.000 0.000 0.210 279 Q C 2.220 178.193 176.000 -0.046 0.000 0.982 279 Q CA 1.401 57.180 55.803 -0.040 0.000 0.884 279 Q CB 0.100 28.819 28.738 -0.031 0.000 0.933 279 Q HN 0.408 nan 8.270 nan 0.000 0.460 280 R N 0.040 120.516 120.500 -0.039 0.000 2.103 280 R HA 0.010 4.350 4.340 0.000 0.000 0.212 280 R C 1.234 177.510 176.300 -0.039 0.000 1.107 280 R CA 1.260 57.337 56.100 -0.037 0.000 1.025 280 R CB 0.163 30.447 30.300 -0.028 0.000 0.929 280 R HN 0.230 nan 8.270 nan 0.000 0.456 281 D N 0.001 120.381 120.400 -0.034 0.000 2.350 281 D HA -0.092 4.548 4.640 0.000 0.000 0.216 281 D C 0.760 177.036 176.300 -0.041 0.000 0.968 281 D CA 0.652 54.634 54.000 -0.030 0.000 0.894 281 D CB 0.286 41.073 40.800 -0.021 0.000 0.909 281 D HN 0.106 nan 8.370 nan 0.000 0.520 282 L N 0.431 121.618 121.223 -0.059 0.000 2.628 282 L HA 0.095 4.435 4.340 0.000 0.000 0.229 282 L C 1.563 178.351 176.870 -0.136 0.000 1.137 282 L CA 0.218 55.003 54.840 -0.091 0.000 0.909 282 L CB 0.235 42.235 42.059 -0.099 0.000 1.137 282 L HN -0.084 nan 8.230 nan 0.000 0.470 283 L N 0.276 121.438 121.223 -0.101 0.000 2.102 283 L HA 0.113 4.453 4.340 0.000 0.000 0.202 283 L C -0.645 176.168 176.870 -0.096 0.000 1.076 283 L CA 1.550 56.325 54.840 -0.107 0.000 0.761 283 L CB -1.184 40.834 42.059 -0.070 0.000 0.921 283 L HN 0.084 nan 8.230 nan 0.000 0.444 284 P HA -0.173 nan 4.420 nan 0.000 0.217 284 P C 1.679 178.965 177.300 -0.022 0.000 1.148 284 P CA 1.321 64.401 63.100 -0.033 0.000 0.828 284 P CB 0.049 31.738 31.700 -0.017 0.000 0.783 285 L N -1.123 120.074 121.223 -0.043 0.000 2.072 285 L HA -0.092 4.248 4.340 0.000 0.000 0.205 285 L C 2.344 179.205 176.870 -0.016 0.000 1.079 285 L CA 1.503 56.357 54.840 0.024 0.000 0.752 285 L CB -1.603 40.479 42.059 0.038 0.000 0.906 285 L HN -0.063 nan 8.230 nan 0.000 0.436 286 V N -4.546 115.152 119.914 -0.361 0.000 3.041 286 V HA -0.040 4.080 4.120 0.000 0.000 0.260 286 V C 1.959 178.014 176.094 -0.066 0.000 1.105 286 V CA 0.882 62.913 62.300 -0.449 0.000 1.125 286 V CB -0.463 30.990 31.823 -0.616 0.000 0.730 286 V HN 0.429 nan 8.190 nan 0.000 0.479 287 E N 1.660 121.828 120.200 -0.053 0.000 2.024 287 E HA 0.402 4.752 4.350 0.000 0.000 0.190 287 E C 1.158 177.762 176.600 0.007 0.000 0.974 287 E CA 0.965 57.355 56.400 -0.018 0.000 0.810 287 E CB 0.110 29.793 29.700 -0.029 0.000 0.775 287 E HN 0.724 nan 8.360 nan 0.000 0.453 288 G N 0.707 109.514 108.800 0.012 0.000 2.151 288 G HA2 0.171 4.131 3.960 0.000 0.000 0.183 288 G HA3 0.171 4.131 3.960 0.000 0.000 0.183 288 G C -1.000 173.903 174.900 0.005 0.000 1.472 288 G CA -0.066 45.037 45.100 0.005 0.000 1.060 288 G HN 0.165 nan 8.290 nan 0.000 0.641 289 S N -0.161 115.550 115.700 0.018 0.000 2.840 289 S HA 0.910 5.380 4.470 0.000 0.000 0.307 289 S C -0.499 174.115 174.600 0.022 0.000 1.180 289 S CA -0.008 58.203 58.200 0.018 0.000 0.846 289 S CB 1.853 65.064 63.200 0.019 0.000 1.233 289 S HN 0.944 nan 8.310 nan 0.000 0.548 290 T N 1.829 116.396 114.554 0.023 0.000 2.934 290 T HA 0.485 4.835 4.350 0.000 0.000 0.328 290 T C -0.899 173.817 174.700 0.026 0.000 1.068 290 T CA -0.342 61.773 62.100 0.025 0.000 1.018 290 T CB 0.857 69.739 68.868 0.023 0.000 1.009 290 T HN 0.419 nan 8.240 nan 0.000 0.471 291 V N 3.617 123.549 119.914 0.030 0.000 2.546 291 V HA 0.388 4.508 4.120 0.000 0.000 0.284 291 V C 0.808 176.920 176.094 0.030 0.000 1.050 291 V CA -0.754 61.563 62.300 0.029 0.000 0.981 291 V CB 1.357 33.198 31.823 0.031 0.000 0.990 291 V HN 0.982 nan 8.190 nan 0.000 0.474 292 S N 2.519 118.237 115.700 0.029 0.000 2.464 292 S HA 0.402 4.872 4.470 0.000 0.000 0.313 292 S C 0.174 174.799 174.600 0.042 0.000 1.078 292 S CA -0.554 57.666 58.200 0.034 0.000 1.096 292 S CB 0.291 63.508 63.200 0.029 0.000 1.032 292 S HN 0.921 nan 8.310 nan 0.000 0.498 293 T N -0.466 114.121 114.554 0.054 0.000 2.824 293 T HA 0.383 4.733 4.350 0.000 0.000 0.277 293 T C 0.656 175.431 174.700 0.125 0.000 0.975 293 T CA -1.059 61.087 62.100 0.077 0.000 0.966 293 T CB 0.561 69.462 68.868 0.055 0.000 1.054 293 T HN 0.690 nan 8.240 nan 0.000 0.533 294 K N -0.330 120.190 120.400 0.199 0.000 2.790 294 K HA 0.148 4.468 4.320 0.000 0.000 0.229 294 K C -0.080 176.609 176.600 0.148 0.000 1.040 294 K CA 0.187 56.573 56.287 0.165 0.000 1.211 294 K CB -0.369 32.204 32.500 0.123 0.000 1.002 294 K HN 0.677 nan 8.250 nan 0.000 0.479 295 H N -0.822 118.254 119.070 0.010 0.000 3.794 295 H HA 0.293 4.849 4.556 0.000 0.000 0.258 295 H C 0.488 175.823 175.328 0.011 0.000 1.120 295 H CA 0.259 56.312 56.048 0.010 0.000 1.166 295 H CB 1.862 31.631 29.762 0.010 0.000 1.517 295 H HN 0.475 nan 8.280 nan 0.000 0.615 296 G N 0.081 108.961 108.800 0.132 0.000 2.346 296 G HA2 0.091 4.051 3.960 0.000 0.000 0.294 296 G HA3 0.091 4.051 3.960 0.000 0.000 0.294 296 G C -1.375 173.563 174.900 0.064 0.000 1.294 296 G CA -0.983 44.163 45.100 0.077 0.000 0.962 296 G HN -0.031 nan 8.290 nan 0.000 0.508 297 M N 0.884 120.512 119.600 0.047 0.000 2.146 297 M HA 0.502 4.982 4.480 0.000 0.000 0.352 297 M C 0.263 176.586 176.300 0.039 0.000 1.343 297 M CA -0.698 54.625 55.300 0.039 0.000 1.115 297 M CB 0.362 32.981 32.600 0.032 0.000 1.657 297 M HN 0.833 nan 8.290 nan 0.000 0.471 298 V N 5.136 125.071 119.914 0.035 0.000 2.384 298 V HA 0.396 4.516 4.120 0.000 0.000 0.287 298 V C 0.034 176.148 176.094 0.033 0.000 1.020 298 V CA -0.739 61.580 62.300 0.031 0.000 0.850 298 V CB 1.495 33.329 31.823 0.018 0.000 0.987 298 V HN 0.931 nan 8.190 nan 0.000 0.436 299 K N 3.343 123.767 120.400 0.039 0.000 2.120 299 K HA 0.395 4.715 4.320 0.000 0.000 0.245 299 K C 0.959 177.578 176.600 0.031 0.000 1.024 299 K CA 0.537 56.845 56.287 0.036 0.000 0.906 299 K CB 1.305 33.834 32.500 0.048 0.000 1.051 299 K HN 0.912 nan 8.250 nan 0.000 0.491 300 T N -2.490 112.074 114.554 0.017 0.000 3.010 300 T HA 0.051 4.401 4.350 0.000 0.000 0.252 300 T C 0.959 175.656 174.700 -0.005 0.000 0.963 300 T CA 0.231 62.351 62.100 0.032 0.000 0.952 300 T CB -0.244 68.683 68.868 0.099 0.000 1.182 300 T HN 0.614 nan 8.240 nan 0.000 0.495 301 D N 1.922 122.265 120.400 -0.095 0.000 2.345 301 D HA -0.227 4.413 4.640 0.000 0.000 0.190 301 D C 1.434 177.580 176.300 -0.255 0.000 1.024 301 D CA 1.935 55.797 54.000 -0.230 0.000 0.893 301 D CB -0.276 40.246 40.800 -0.462 0.000 0.907 301 D HN 0.583 nan 8.370 nan 0.000 0.452 302 H N -0.795 118.306 119.070 0.051 0.000 2.551 302 H HA 0.237 4.793 4.556 0.000 0.000 0.271 302 H C 1.019 176.340 175.328 -0.011 0.000 0.984 302 H CA -0.127 55.939 56.048 0.031 0.000 1.164 302 H CB 0.052 29.833 29.762 0.033 0.000 1.437 302 H HN 0.224 nan 8.280 nan 0.000 0.550 303 I N 1.046 121.618 120.570 0.005 0.000 3.437 303 I HA -0.063 4.107 4.170 0.000 0.000 0.274 303 I C 0.517 176.500 176.117 -0.223 0.000 1.215 303 I CA -0.006 61.193 61.300 -0.169 0.000 1.215 303 I CB 0.695 38.456 38.000 -0.398 0.000 1.441 303 I HN 0.008 nan 8.210 nan 0.000 0.677 304 L N 2.634 123.641 121.223 -0.360 0.000 2.406 304 L HA 0.491 4.831 4.340 0.000 0.000 0.272 304 L C -1.506 175.180 176.870 -0.306 0.000 0.980 304 L CA -0.218 54.500 54.840 -0.204 0.000 0.831 304 L CB 1.257 43.289 42.059 -0.046 0.000 1.253 304 L HN 0.378 nan 8.230 nan 0.000 0.406 305 F N 5.453 125.450 119.950 0.077 0.000 2.443 305 F HA 0.582 5.109 4.527 0.000 0.000 0.335 305 F C 0.391 176.249 175.800 0.098 0.000 1.104 305 F CA -0.604 57.442 58.000 0.077 0.000 1.013 305 F CB 1.855 40.876 39.000 0.035 0.000 1.136 305 F HN 0.222 nan 8.300 nan 0.000 0.470 306 I N 2.884 123.655 120.570 0.334 0.000 2.468 306 I HA 0.500 4.670 4.170 0.000 0.000 0.284 306 I C -0.790 175.383 176.117 0.094 0.000 1.038 306 I CA -0.711 60.765 61.300 0.292 0.000 1.083 306 I CB 1.640 39.936 38.000 0.494 0.000 1.223 306 I HN 0.679 nan 8.210 nan 0.000 0.443 307 A N 4.728 127.526 122.820 -0.037 0.000 2.288 307 A HA 0.753 5.073 4.320 0.000 0.000 0.320 307 A C 0.042 177.468 177.584 -0.265 0.000 1.217 307 A CA -0.461 51.441 52.037 -0.225 0.000 0.840 307 A CB 1.026 19.945 19.000 -0.135 0.000 1.179 307 A HN 0.700 nan 8.150 nan 0.000 0.504 308 S N 1.569 117.018 115.700 -0.417 0.000 2.608 308 S HA 0.890 5.360 4.470 0.000 0.000 0.291 308 S C 0.029 174.494 174.600 -0.226 0.000 1.146 308 S CA -0.067 57.976 58.200 -0.261 0.000 1.043 308 S CB 1.651 64.727 63.200 -0.206 0.000 1.037 308 S HN 1.972 nan 8.310 nan 0.000 0.520 309 G N -0.467 108.202 108.800 -0.218 0.000 2.733 309 G HA2 0.619 4.579 3.960 0.000 0.000 0.297 309 G HA3 0.619 4.579 3.960 0.000 0.000 0.297 309 G C 0.168 175.015 174.900 -0.089 0.000 1.452 309 G CA -0.264 44.734 45.100 -0.171 0.000 0.940 309 G HN 1.041 nan 8.290 nan 0.000 0.547 310 A N 1.248 124.127 122.820 0.098 0.000 1.970 310 A HA 0.453 4.773 4.320 0.000 0.000 0.216 310 A C 1.243 178.973 177.584 0.243 0.000 1.170 310 A CA 0.774 52.884 52.037 0.122 0.000 0.645 310 A CB -0.683 18.384 19.000 0.110 0.000 0.816 310 A HN 1.474 nan 8.150 nan 0.000 0.447 311 F N -0.188 119.764 119.950 0.003 0.000 2.907 311 F HA -0.348 4.179 4.527 0.000 0.000 0.244 311 F C 1.814 177.617 175.800 0.005 0.000 1.007 311 F CA 0.476 58.477 58.000 0.002 0.000 0.872 311 F CB -1.182 37.819 39.000 0.002 0.000 0.767 311 F HN 0.664 nan 8.300 nan 0.000 0.837 312 Q N -0.652 119.230 119.800 0.137 0.000 2.226 312 Q HA -0.015 4.325 4.340 0.000 0.000 0.199 312 Q C 1.932 177.945 176.000 0.021 0.000 0.945 312 Q CA 1.349 57.196 55.803 0.072 0.000 0.861 312 Q CB -0.341 28.433 28.738 0.060 0.000 0.953 312 Q HN 0.519 nan 8.270 nan 0.000 0.490 313 V N 0.550 120.459 119.914 -0.008 0.000 2.298 313 V HA 0.198 4.318 4.120 0.000 0.000 0.226 313 V C 1.675 177.709 176.094 -0.100 0.000 1.053 313 V CA 0.567 62.840 62.300 -0.047 0.000 1.029 313 V CB -1.378 30.414 31.823 -0.050 0.000 0.659 313 V HN 0.385 nan 8.190 nan 0.000 0.470 314 A N 0.879 123.583 122.820 -0.194 0.000 2.311 314 A HA 0.644 4.964 4.320 0.000 0.000 0.272 314 A C 0.638 177.992 177.584 -0.384 0.000 1.438 314 A CA -0.123 51.738 52.037 -0.292 0.000 0.819 314 A CB 0.109 18.877 19.000 -0.387 0.000 1.336 314 A HN 0.730 nan 8.150 nan 0.000 0.528 315 R N -2.209 118.008 120.500 -0.471 0.000 2.795 315 R HA 0.316 4.656 4.340 0.000 0.000 0.268 315 R C -2.299 173.839 176.300 -0.269 0.000 1.041 315 R CA -1.607 54.310 56.100 -0.305 0.000 0.927 315 R CB 0.880 31.142 30.300 -0.064 0.000 1.235 315 R HN 0.324 nan 8.270 nan 0.000 0.463 316 P HA -0.249 nan 4.420 nan 0.000 0.213 316 P C 1.057 178.426 177.300 0.115 0.000 1.176 316 P CA 2.115 65.430 63.100 0.357 0.000 0.919 316 P CB 0.004 31.855 31.700 0.253 0.000 0.791 317 S N -1.334 114.397 115.700 0.052 0.000 2.488 317 S HA -0.183 4.287 4.470 0.000 0.000 0.246 317 S C 1.063 175.649 174.600 -0.023 0.000 0.992 317 S CA 1.485 59.693 58.200 0.014 0.000 0.963 317 S CB -1.307 61.897 63.200 0.007 0.000 0.754 317 S HN 0.137 nan 8.310 nan 0.000 0.519 318 D N 1.206 121.564 120.400 -0.070 0.000 2.323 318 D HA 0.332 4.972 4.640 0.000 0.000 0.239 318 D C -0.004 176.247 176.300 -0.081 0.000 1.129 318 D CA 0.166 54.105 54.000 -0.102 0.000 0.865 318 D CB -0.123 40.567 40.800 -0.183 0.000 0.913 318 D HN 0.454 nan 8.370 nan 0.000 0.517 319 L N 0.608 121.811 121.223 -0.033 0.000 2.322 319 L HA 0.439 4.779 4.340 0.000 0.000 0.269 319 L C 0.676 177.539 176.870 -0.011 0.000 1.012 319 L CA -1.403 53.431 54.840 -0.010 0.000 0.815 319 L CB 1.769 43.851 42.059 0.039 0.000 1.295 319 L HN -0.070 nan 8.230 nan 0.000 0.438 320 I N -1.208 119.353 120.570 -0.015 0.000 2.845 320 I HA 0.024 4.194 4.170 0.000 0.000 0.296 320 I C -1.771 174.339 176.117 -0.012 0.000 1.216 320 I CA -1.255 60.035 61.300 -0.017 0.000 1.438 320 I CB -0.110 37.877 38.000 -0.022 0.000 1.342 320 I HN 0.435 nan 8.210 nan 0.000 0.577 321 P HA -0.199 nan 4.420 nan 0.000 0.216 321 P C 1.187 178.482 177.300 -0.009 0.000 1.154 321 P CA 1.613 64.709 63.100 -0.007 0.000 0.865 321 P CB 0.185 31.881 31.700 -0.008 0.000 0.789 322 E N -0.724 119.467 120.200 -0.016 0.000 2.035 322 E HA -0.198 4.152 4.350 0.000 0.000 0.204 322 E C 1.904 178.489 176.600 -0.025 0.000 1.025 322 E CA 1.293 57.681 56.400 -0.021 0.000 0.835 322 E CB -1.372 28.310 29.700 -0.029 0.000 0.764 322 E HN 0.109 nan 8.360 nan 0.000 0.457 323 L N 0.910 122.114 121.223 -0.031 0.000 2.131 323 L HA -0.204 4.136 4.340 0.000 0.000 0.210 323 L C 2.245 179.108 176.870 -0.012 0.000 1.092 323 L CA 1.607 56.426 54.840 -0.035 0.000 0.759 323 L CB -0.483 41.553 42.059 -0.039 0.000 0.903 323 L HN 0.188 nan 8.230 nan 0.000 0.435 324 Q N -1.154 118.647 119.800 0.002 0.000 2.181 324 Q HA -0.146 4.194 4.340 0.000 0.000 0.205 324 Q C 2.010 178.017 176.000 0.012 0.000 0.980 324 Q CA 1.324 57.137 55.803 0.016 0.000 0.862 324 Q CB -0.388 28.362 28.738 0.019 0.000 0.905 324 Q HN 0.625 nan 8.270 nan 0.000 0.429 325 G N -0.254 108.549 108.800 0.004 0.000 2.986 325 G HA2 -0.051 3.909 3.960 0.000 0.000 0.213 325 G HA3 -0.051 3.909 3.960 0.000 0.000 0.213 325 G C 1.031 175.935 174.900 0.006 0.000 1.156 325 G CA -0.224 44.880 45.100 0.006 0.000 0.763 325 G HN 0.003 nan 8.290 nan 0.000 0.547 326 R N 0.179 120.678 120.500 -0.002 0.000 2.633 326 R HA 0.436 4.776 4.340 0.000 0.000 0.348 326 R C -0.208 176.096 176.300 0.007 0.000 1.100 326 R CA -0.192 55.907 56.100 -0.001 0.000 1.068 326 R CB -0.114 30.169 30.300 -0.027 0.000 1.351 326 R HN 0.284 nan 8.270 nan 0.000 0.575 327 L N 0.007 121.240 121.223 0.016 0.000 2.625 327 L HA 0.255 4.595 4.340 0.000 0.000 0.295 327 L C -1.935 174.952 176.870 0.028 0.000 1.368 327 L CA -0.893 53.962 54.840 0.026 0.000 0.685 327 L CB 1.994 44.058 42.059 0.009 0.000 1.012 327 L HN -0.166 nan 8.230 nan 0.000 0.523 328 P HA -0.085 nan 4.420 nan 0.000 0.221 328 P C 0.434 177.752 177.300 0.029 0.000 1.145 328 P CA 1.265 64.382 63.100 0.029 0.000 0.795 328 P CB 0.230 31.948 31.700 0.030 0.000 0.775 329 I N 0.703 121.293 120.570 0.034 0.000 2.312 329 I HA 0.157 4.327 4.170 0.000 0.000 0.291 329 I C 0.548 176.677 176.117 0.021 0.000 1.031 329 I CA -0.569 60.750 61.300 0.031 0.000 1.293 329 I CB 0.681 38.705 38.000 0.041 0.000 1.403 329 I HN -0.244 nan 8.210 nan 0.000 0.484 330 R N 6.066 126.575 120.500 0.015 0.000 2.275 330 R HA 0.429 4.769 4.340 0.000 0.000 0.326 330 R C -0.909 175.393 176.300 0.003 0.000 0.973 330 R CA -0.675 55.427 56.100 0.003 0.000 0.854 330 R CB 1.886 32.192 30.300 0.010 0.000 1.156 330 R HN 0.409 nan 8.270 nan 0.000 0.487 331 V N 2.638 122.549 119.914 -0.004 0.000 2.398 331 V HA 0.268 4.388 4.120 0.000 0.000 0.286 331 V C -0.230 175.860 176.094 -0.007 0.000 1.026 331 V CA -0.637 61.665 62.300 0.003 0.000 0.868 331 V CB 1.655 33.486 31.823 0.015 0.000 0.982 331 V HN 0.726 nan 8.190 nan 0.000 0.443 332 E N 6.788 126.990 120.200 0.002 0.000 2.055 332 E HA 0.416 4.766 4.350 0.000 0.000 0.274 332 E C -0.635 175.971 176.600 0.010 0.000 0.949 332 E CA -0.528 55.874 56.400 0.003 0.000 0.775 332 E CB 0.869 30.576 29.700 0.011 0.000 1.097 332 E HN 0.718 nan 8.360 nan 0.000 0.404 333 L N 2.586 123.815 121.223 0.010 0.000 2.479 333 L HA 0.430 4.770 4.340 0.000 0.000 0.249 333 L C 0.912 177.795 176.870 0.022 0.000 1.178 333 L CA -0.525 54.325 54.840 0.016 0.000 0.811 333 L CB 0.924 42.995 42.059 0.021 0.000 1.187 333 L HN 0.596 nan 8.230 nan 0.000 0.480 334 T N -2.321 112.247 114.554 0.024 0.000 2.907 334 T HA 0.726 5.076 4.350 0.000 0.000 0.290 334 T C -0.327 174.399 174.700 0.043 0.000 1.066 334 T CA -0.728 61.391 62.100 0.032 0.000 1.012 334 T CB 1.916 70.799 68.868 0.025 0.000 1.184 334 T HN 0.716 nan 8.240 nan 0.000 0.522 335 A N 1.389 124.245 122.820 0.061 0.000 2.332 335 A HA 0.664 4.984 4.320 0.000 0.000 0.258 335 A C 0.270 177.909 177.584 0.091 0.000 1.087 335 A CA -0.884 51.209 52.037 0.093 0.000 0.802 335 A CB -0.171 18.903 19.000 0.123 0.000 1.042 335 A HN 0.881 nan 8.150 nan 0.000 0.489 336 L N 2.331 123.642 121.223 0.147 0.000 2.281 336 L HA 0.306 4.646 4.340 0.000 0.000 0.285 336 L C 0.982 177.959 176.870 0.179 0.000 1.074 336 L CA -0.387 54.552 54.840 0.166 0.000 0.817 336 L CB 0.685 42.852 42.059 0.180 0.000 1.168 336 L HN 0.895 nan 8.230 nan 0.000 0.434 337 S N 2.407 118.097 115.700 -0.017 0.000 2.646 337 S HA 0.493 4.963 4.470 0.000 0.000 0.273 337 S C 1.205 175.493 174.600 -0.519 0.000 1.168 337 S CA -0.118 57.863 58.200 -0.364 0.000 1.013 337 S CB 1.411 64.475 63.200 -0.227 0.000 1.098 337 S HN 0.623 nan 8.310 nan 0.000 0.544 338 A N 0.692 123.008 122.820 -0.841 0.000 1.877 338 A HA 0.184 4.504 4.320 0.000 0.000 0.216 338 A C 2.346 179.840 177.584 -0.151 0.000 1.186 338 A CA 1.798 53.502 52.037 -0.556 0.000 0.620 338 A CB -1.743 17.043 19.000 -0.358 0.000 0.822 338 A HN 1.348 nan 8.150 nan 0.000 0.443 339 A N -0.453 122.299 122.820 -0.114 0.000 2.121 339 A HA -0.061 4.259 4.320 0.000 0.000 0.218 339 A C 1.469 179.053 177.584 0.001 0.000 1.154 339 A CA 1.630 53.645 52.037 -0.036 0.000 0.679 339 A CB -0.442 18.533 19.000 -0.041 0.000 0.795 339 A HN 0.445 nan 8.150 nan 0.000 0.458 340 D N -1.228 119.184 120.400 0.020 0.000 2.277 340 D HA 0.006 4.646 4.640 0.000 0.000 0.208 340 D C 0.983 177.285 176.300 0.003 0.000 0.962 340 D CA 0.756 54.762 54.000 0.011 0.000 0.865 340 D CB -0.217 40.581 40.800 -0.005 0.000 0.939 340 D HN 0.486 nan 8.370 nan 0.000 0.510 341 F N 0.699 120.596 119.950 -0.089 0.000 2.569 341 F HA 0.127 4.654 4.527 0.000 0.000 0.295 341 F C 2.230 178.009 175.800 -0.034 0.000 1.115 341 F CA 0.231 58.204 58.000 -0.046 0.000 1.450 341 F CB 0.013 38.993 39.000 -0.034 0.000 1.107 341 F HN -0.076 nan 8.300 nan 0.000 0.563 342 E N 0.326 120.603 120.200 0.129 0.000 2.208 342 E HA -0.144 4.206 4.350 0.000 0.000 0.193 342 E C 2.085 178.699 176.600 0.024 0.000 0.988 342 E CA 0.852 57.287 56.400 0.059 0.000 0.828 342 E CB 0.216 29.936 29.700 0.033 0.000 0.763 342 E HN 0.375 nan 8.360 nan 0.000 0.478 343 R N -0.040 120.461 120.500 0.002 0.000 2.062 343 R HA 0.151 4.491 4.340 0.000 0.000 0.218 343 R C 2.437 178.712 176.300 -0.042 0.000 1.161 343 R CA 0.755 56.840 56.100 -0.025 0.000 0.994 343 R CB -0.211 30.067 30.300 -0.038 0.000 0.888 343 R HN 0.157 nan 8.270 nan 0.000 0.442 344 I N 1.563 122.087 120.570 -0.077 0.000 2.761 344 I HA -0.233 3.937 4.170 0.000 0.000 0.266 344 I C 1.622 177.713 176.117 -0.043 0.000 1.239 344 I CA 0.662 61.903 61.300 -0.099 0.000 1.451 344 I CB -0.031 37.840 38.000 -0.215 0.000 1.096 344 I HN 0.134 nan 8.210 nan 0.000 0.465 345 L N -0.179 121.040 121.223 -0.007 0.000 2.509 345 L HA -0.036 4.304 4.340 0.000 0.000 0.222 345 L C 1.937 178.837 176.870 0.050 0.000 1.123 345 L CA 1.664 56.526 54.840 0.038 0.000 0.856 345 L CB -0.378 41.709 42.059 0.046 0.000 0.985 345 L HN 0.416 nan 8.230 nan 0.000 0.456 346 T N -6.765 107.800 114.554 0.020 0.000 3.464 346 T HA 0.063 4.413 4.350 0.000 0.000 0.222 346 T C 1.435 176.113 174.700 -0.037 0.000 0.982 346 T CA 0.237 62.348 62.100 0.019 0.000 1.132 346 T CB -0.295 68.591 68.868 0.030 0.000 1.226 346 T HN 0.082 nan 8.240 nan 0.000 0.346 347 E N 2.433 122.597 120.200 -0.060 0.000 2.217 347 E HA -0.126 4.224 4.350 0.000 0.000 0.219 347 E C -1.538 174.945 176.600 -0.195 0.000 1.070 347 E CA 1.488 57.820 56.400 -0.114 0.000 0.889 347 E CB -1.722 27.920 29.700 -0.096 0.000 0.768 347 E HN 0.444 nan 8.360 nan 0.000 0.465 348 P HA -0.006 nan 4.420 nan 0.000 0.271 348 P C -0.526 176.629 177.300 -0.240 0.000 1.216 348 P CA 0.356 63.315 63.100 -0.235 0.000 0.776 348 P CB 0.423 32.044 31.700 -0.132 0.000 0.881 349 H N 2.341 121.219 119.070 -0.319 0.000 2.886 349 H HA 0.205 4.761 4.556 0.000 0.000 0.329 349 H C 1.244 176.502 175.328 -0.117 0.000 1.044 349 H CA 1.242 57.152 56.048 -0.231 0.000 1.456 349 H CB 0.104 29.681 29.762 -0.308 0.000 1.464 349 H HN 0.654 nan 8.280 nan 0.000 0.573 350 A N 2.737 125.615 122.820 0.098 0.000 3.028 350 A HA -0.227 4.093 4.320 0.000 0.000 0.248 350 A C 1.123 178.741 177.584 0.056 0.000 1.316 350 A CA 0.741 52.819 52.037 0.069 0.000 1.003 350 A CB -2.314 16.738 19.000 0.087 0.000 1.148 350 A HN 0.809 nan 8.150 nan 0.000 0.828 351 S N -0.658 115.069 115.700 0.046 0.000 2.569 351 S HA 0.468 4.938 4.470 0.000 0.000 0.274 351 S C 1.437 176.100 174.600 0.104 0.000 1.353 351 S CA -0.060 58.176 58.200 0.060 0.000 1.023 351 S CB 0.446 63.669 63.200 0.038 0.000 0.876 351 S HN 0.815 nan 8.310 nan 0.000 0.540 352 L N 1.288 122.596 121.223 0.142 0.000 2.012 352 L HA -0.176 4.164 4.340 0.000 0.000 0.210 352 L C 3.153 180.223 176.870 0.332 0.000 1.073 352 L CA 1.910 56.886 54.840 0.227 0.000 0.748 352 L CB -1.942 40.261 42.059 0.240 0.000 0.891 352 L HN 1.027 nan 8.230 nan 0.000 0.431 353 T N -2.485 112.260 114.554 0.318 0.000 2.635 353 T HA -0.220 4.130 4.350 0.000 0.000 0.267 353 T C 1.687 176.575 174.700 0.313 0.000 1.040 353 T CA 1.382 63.794 62.100 0.520 0.000 1.156 353 T CB -0.422 68.723 68.868 0.462 0.000 0.863 353 T HN 0.303 nan 8.240 nan 0.000 0.430 354 E N 1.646 121.950 120.200 0.173 0.000 2.038 354 E HA -0.160 4.190 4.350 0.000 0.000 0.195 354 E C 2.567 179.204 176.600 0.061 0.000 1.000 354 E CA 1.375 57.824 56.400 0.082 0.000 0.803 354 E CB -0.496 29.240 29.700 0.060 0.000 0.750 354 E HN 0.700 nan 8.360 nan 0.000 0.448 355 Q N -0.316 119.522 119.800 0.064 0.000 2.112 355 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 355 Q C 2.038 177.985 176.000 -0.089 0.000 0.987 355 Q CA 1.508 57.290 55.803 -0.035 0.000 0.858 355 Q CB -0.288 28.398 28.738 -0.087 0.000 0.905 355 Q HN 0.369 nan 8.270 nan 0.000 0.420 356 Y N 0.536 120.879 120.300 0.072 0.000 2.457 356 Y HA -0.068 4.482 4.550 0.000 0.000 0.292 356 Y C 2.292 178.187 175.900 -0.008 0.000 1.125 356 Y CA 0.789 58.934 58.100 0.074 0.000 1.254 356 Y CB 0.134 38.707 38.460 0.188 0.000 1.012 356 Y HN 0.002 nan 8.280 nan 0.000 0.555 357 K N 0.126 120.559 120.400 0.055 0.000 2.025 357 K HA -0.129 4.191 4.320 0.000 0.000 0.207 357 K C 2.218 178.785 176.600 -0.054 0.000 1.049 357 K CA 1.194 57.426 56.287 -0.090 0.000 0.933 357 K CB -0.188 32.235 32.500 -0.129 0.000 0.714 357 K HN 0.219 nan 8.250 nan 0.000 0.438 358 A N 0.918 123.716 122.820 -0.037 0.000 1.970 358 A HA 0.001 4.321 4.320 0.000 0.000 0.216 358 A C 1.959 179.519 177.584 -0.040 0.000 1.170 358 A CA 0.762 52.776 52.037 -0.039 0.000 0.645 358 A CB -0.342 18.636 19.000 -0.036 0.000 0.816 358 A HN 0.301 nan 8.150 nan 0.000 0.447 359 L N -0.938 120.254 121.223 -0.051 0.000 2.465 359 L HA -0.001 4.340 4.340 0.000 0.000 0.224 359 L C 1.860 178.725 176.870 -0.008 0.000 1.145 359 L CA 0.417 55.223 54.840 -0.056 0.000 0.834 359 L CB -0.152 41.825 42.059 -0.137 0.000 0.944 359 L HN 0.332 nan 8.230 nan 0.000 0.451 360 M N -1.713 117.893 119.600 0.009 0.000 2.333 360 M HA 0.182 4.662 4.480 0.000 0.000 0.257 360 M C 1.934 178.228 176.300 -0.010 0.000 1.078 360 M CA 0.329 55.642 55.300 0.022 0.000 1.005 360 M CB -0.014 32.616 32.600 0.049 0.000 1.444 360 M HN 0.138 nan 8.290 nan 0.000 0.496 361 A N -0.234 122.572 122.820 -0.024 0.000 1.997 361 A HA 0.039 4.359 4.320 0.000 0.000 0.212 361 A C 1.858 179.427 177.584 -0.024 0.000 1.178 361 A CA 1.069 53.088 52.037 -0.031 0.000 0.698 361 A CB -0.564 18.413 19.000 -0.039 0.000 0.842 361 A HN 0.353 nan 8.150 nan 0.000 0.458 362 T N 0.238 114.779 114.554 -0.021 0.000 3.227 362 T HA 0.006 4.356 4.350 0.000 0.000 0.257 362 T C 1.182 175.874 174.700 -0.014 0.000 1.162 362 T CA 0.888 62.977 62.100 -0.018 0.000 1.051 362 T CB -0.035 68.821 68.868 -0.019 0.000 0.953 362 T HN 0.368 nan 8.240 nan 0.000 0.535 363 E N -0.081 120.112 120.200 -0.012 0.000 2.490 363 E HA 0.217 4.567 4.350 0.000 0.000 0.209 363 E C 1.490 178.081 176.600 -0.015 0.000 0.971 363 E CA 0.296 56.690 56.400 -0.010 0.000 0.988 363 E CB 0.754 30.453 29.700 -0.002 0.000 1.029 363 E HN 0.492 nan 8.360 nan 0.000 0.496 364 G N 0.989 109.779 108.800 -0.018 0.000 2.144 364 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 364 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 364 G C 0.192 175.078 174.900 -0.023 0.000 0.988 364 G CA 0.367 45.455 45.100 -0.020 0.000 0.659 364 G HN 0.103 nan 8.290 nan 0.000 0.522 365 V N 0.222 120.122 119.914 -0.024 0.000 2.815 365 V HA 0.609 4.729 4.120 0.000 0.000 0.314 365 V C 0.294 176.361 176.094 -0.045 0.000 1.064 365 V CA -0.955 61.327 62.300 -0.029 0.000 0.952 365 V CB 1.997 33.808 31.823 -0.020 0.000 1.020 365 V HN 0.370 nan 8.190 nan 0.000 0.439 366 N N 2.135 120.801 118.700 -0.057 0.000 2.314 366 N HA 0.729 5.469 4.740 0.000 0.000 0.304 366 N C -1.339 174.103 175.510 -0.113 0.000 1.073 366 N CA -0.662 52.339 53.050 -0.082 0.000 0.822 366 N CB 1.798 40.243 38.487 -0.070 0.000 1.280 366 N HN 0.756 nan 8.380 nan 0.000 0.489 367 I N -0.092 120.372 120.570 -0.177 0.000 2.499 367 I HA 0.618 4.788 4.170 0.000 0.000 0.288 367 I C -0.882 175.029 176.117 -0.343 0.000 1.048 367 I CA -1.058 60.087 61.300 -0.258 0.000 1.062 367 I CB 1.898 39.700 38.000 -0.331 0.000 1.238 367 I HN 0.358 nan 8.210 nan 0.000 0.426 368 A N 6.504 129.195 122.820 -0.215 0.000 2.260 368 A HA 0.684 5.004 4.320 0.000 0.000 0.314 368 A C -0.943 176.689 177.584 0.080 0.000 1.257 368 A CA -0.389 51.578 52.037 -0.117 0.000 0.871 368 A CB 0.259 19.229 19.000 -0.051 0.000 1.166 368 A HN 0.774 nan 8.150 nan 0.000 0.522 369 F N 2.923 122.858 119.950 -0.025 0.000 2.300 369 F HA 0.159 4.686 4.527 0.000 0.000 0.364 369 F C 1.360 177.157 175.800 -0.004 0.000 1.090 369 F CA -0.623 57.370 58.000 -0.011 0.000 1.200 369 F CB 1.222 40.226 39.000 0.007 0.000 1.493 369 F HN 0.664 nan 8.300 nan 0.000 0.518 370 T N 0.478 115.137 114.554 0.174 0.000 2.855 370 T HA -0.055 4.295 4.350 0.000 0.000 0.322 370 T C 1.663 176.408 174.700 0.075 0.000 1.088 370 T CA 0.380 62.537 62.100 0.094 0.000 1.104 370 T CB 1.119 70.026 68.868 0.064 0.000 0.996 370 T HN 0.734 nan 8.240 nan 0.000 0.549 371 T N 0.674 115.259 114.554 0.052 0.000 2.777 371 T HA -0.126 4.224 4.350 0.000 0.000 0.266 371 T C 1.417 176.133 174.700 0.026 0.000 1.040 371 T CA 1.373 63.495 62.100 0.037 0.000 1.141 371 T CB -0.478 68.407 68.868 0.028 0.000 0.868 371 T HN 0.815 nan 8.240 nan 0.000 0.444 372 D N 1.971 122.387 120.400 0.026 0.000 2.392 372 D HA 0.149 4.789 4.640 0.000 0.000 0.228 372 D C 1.489 177.802 176.300 0.020 0.000 1.003 372 D CA 0.725 54.737 54.000 0.021 0.000 0.917 372 D CB -0.386 40.427 40.800 0.022 0.000 0.890 372 D HN 0.633 nan 8.370 nan 0.000 0.532 373 A N -0.286 122.546 122.820 0.021 0.000 2.469 373 A HA 0.334 4.654 4.320 0.000 0.000 0.245 373 A C 1.799 179.367 177.584 -0.026 0.000 1.221 373 A CA -0.158 51.885 52.037 0.009 0.000 0.946 373 A CB 0.395 19.413 19.000 0.029 0.000 1.049 373 A HN 0.138 nan 8.150 nan 0.000 0.529 374 V N -0.004 119.900 119.914 -0.017 0.000 3.052 374 V HA -0.076 4.044 4.120 0.000 0.000 0.254 374 V C 2.199 178.288 176.094 -0.008 0.000 1.100 374 V CA 1.599 63.881 62.300 -0.031 0.000 1.112 374 V CB -0.269 31.552 31.823 -0.003 0.000 0.738 374 V HN 0.466 nan 8.190 nan 0.000 0.469 375 K N 0.653 121.054 120.400 0.001 0.000 2.001 375 K HA -0.060 4.260 4.320 0.000 0.000 0.208 375 K C 1.522 178.123 176.600 0.002 0.000 1.048 375 K CA 1.025 57.315 56.287 0.006 0.000 0.932 375 K CB -0.128 32.376 32.500 0.007 0.000 0.715 375 K HN 0.315 nan 8.250 nan 0.000 0.437 376 K N 0.751 121.149 120.400 -0.003 0.000 2.706 376 K HA 0.068 4.388 4.320 0.000 0.000 0.217 376 K C 0.920 177.509 176.600 -0.019 0.000 1.019 376 K CA 0.361 56.644 56.287 -0.007 0.000 1.181 376 K CB 0.136 32.634 32.500 -0.003 0.000 0.940 376 K HN 0.220 nan 8.250 nan 0.000 0.491 377 I N -1.765 118.793 120.570 -0.020 0.000 4.916 377 I HA 0.020 4.190 4.170 0.000 0.000 0.335 377 I C 1.414 177.538 176.117 0.012 0.000 1.274 377 I CA 0.218 61.500 61.300 -0.030 0.000 1.365 377 I CB 0.781 38.729 38.000 -0.087 0.000 1.395 377 I HN 0.048 nan 8.210 nan 0.000 0.485 378 A N 0.134 122.972 122.820 0.031 0.000 2.085 378 A HA 0.052 4.372 4.320 0.000 0.000 0.208 378 A C 1.930 179.504 177.584 -0.018 0.000 1.191 378 A CA 0.518 52.606 52.037 0.085 0.000 0.799 378 A CB -0.007 19.074 19.000 0.134 0.000 0.877 378 A HN 0.320 nan 8.150 nan 0.000 0.473 379 E N -0.203 119.994 120.200 -0.005 0.000 2.442 379 E HA 0.199 4.549 4.350 0.000 0.000 0.195 379 E C 1.376 177.982 176.600 0.010 0.000 1.030 379 E CA 0.585 56.994 56.400 0.015 0.000 0.869 379 E CB 0.049 29.763 29.700 0.023 0.000 0.857 379 E HN 0.481 nan 8.360 nan 0.000 0.505 380 A N -0.019 122.791 122.820 -0.017 0.000 2.308 380 A HA 0.426 4.746 4.320 0.000 0.000 0.217 380 A C 1.671 179.227 177.584 -0.046 0.000 1.216 380 A CA 0.597 52.617 52.037 -0.029 0.000 0.864 380 A CB 0.250 19.235 19.000 -0.026 0.000 0.902 380 A HN 0.275 nan 8.150 nan 0.000 0.499 381 A N -1.833 120.942 122.820 -0.075 0.000 2.229 381 A HA 0.399 4.720 4.320 0.000 0.000 0.211 381 A C 1.478 178.925 177.584 -0.229 0.000 1.193 381 A CA 0.417 52.389 52.037 -0.107 0.000 0.879 381 A CB -0.277 18.702 19.000 -0.034 0.000 0.911 381 A HN 0.460 nan 8.150 nan 0.000 0.492 382 F N 0.985 120.657 119.950 -0.464 0.000 2.262 382 F HA 0.161 4.688 4.527 0.000 0.000 0.292 382 F C 1.929 177.588 175.800 -0.235 0.000 1.081 382 F CA 1.067 58.787 58.000 -0.466 0.000 1.355 382 F CB -0.120 38.614 39.000 -0.443 0.000 1.069 382 F HN 0.184 nan 8.300 nan 0.000 0.506 383 R N 0.305 120.709 120.500 -0.159 0.000 2.303 383 R HA -0.076 4.264 4.340 0.000 0.000 0.225 383 R C 1.306 177.490 176.300 -0.192 0.000 1.114 383 R CA 1.550 57.531 56.100 -0.199 0.000 1.007 383 R CB -0.847 29.399 30.300 -0.089 0.000 0.861 383 R HN 0.296 nan 8.270 nan 0.000 0.471 384 V N -0.500 119.313 119.914 -0.169 0.000 3.125 384 V HA 0.057 4.177 4.120 0.000 0.000 0.249 384 V C 1.289 177.303 176.094 -0.134 0.000 1.113 384 V CA 1.271 63.498 62.300 -0.122 0.000 1.106 384 V CB -0.209 31.571 31.823 -0.071 0.000 0.768 384 V HN 0.403 nan 8.190 nan 0.000 0.468 385 N N 0.219 118.810 118.700 -0.181 0.000 2.457 385 N HA -0.104 4.636 4.740 0.000 0.000 0.180 385 N C 1.639 177.026 175.510 -0.206 0.000 1.050 385 N CA 0.498 53.461 53.050 -0.145 0.000 0.906 385 N CB 0.213 38.653 38.487 -0.079 0.000 0.968 385 N HN 0.508 nan 8.380 nan 0.000 0.445 386 E N 1.084 121.083 120.200 -0.336 0.000 2.479 386 E HA 0.021 4.371 4.350 0.000 0.000 0.193 386 E C 0.110 176.595 176.600 -0.192 0.000 1.049 386 E CA 0.359 56.571 56.400 -0.313 0.000 0.870 386 E CB 0.325 29.741 29.700 -0.475 0.000 0.944 386 E HN 0.170 nan 8.360 nan 0.000 0.492 387 K N 0.080 120.388 120.400 -0.153 0.000 2.644 387 K HA 0.168 4.488 4.320 0.000 0.000 0.198 387 K C -0.934 175.622 176.600 -0.073 0.000 1.113 387 K CA 0.049 56.273 56.287 -0.104 0.000 1.073 387 K CB 1.635 34.075 32.500 -0.100 0.000 0.811 387 K HN 0.016 nan 8.250 nan 0.000 0.508 388 T N -1.872 112.642 114.554 -0.067 0.000 2.669 388 T HA 0.061 4.411 4.350 0.000 0.000 0.283 388 T C -1.321 173.360 174.700 -0.031 0.000 1.967 388 T CA -1.171 60.905 62.100 -0.040 0.000 0.941 388 T CB 0.503 69.353 68.868 -0.030 0.000 2.124 388 T HN -0.171 nan 8.240 nan 0.000 0.439 389 E N 2.041 122.234 120.200 -0.012 0.000 2.465 389 E HA 0.164 4.514 4.350 0.000 0.000 0.260 389 E C 0.082 176.686 176.600 0.006 0.000 0.980 389 E CA 0.249 56.650 56.400 0.002 0.000 0.927 389 E CB 0.032 29.741 29.700 0.014 0.000 0.934 389 E HN 0.552 nan 8.360 nan 0.000 0.459 390 N N 4.117 122.828 118.700 0.018 0.000 3.083 390 N HA 0.074 4.815 4.740 0.000 0.000 0.260 390 N C 0.512 176.065 175.510 0.071 0.000 1.163 390 N CA -0.182 52.893 53.050 0.042 0.000 1.060 390 N CB 0.036 38.553 38.487 0.049 0.000 1.345 390 N HN 0.506 nan 8.380 nan 0.000 0.515 391 I N -0.284 120.327 120.570 0.069 0.000 3.334 391 I HA 0.192 4.362 4.170 0.000 0.000 0.282 391 I C 1.235 177.407 176.117 0.093 0.000 1.313 391 I CA 0.020 61.361 61.300 0.068 0.000 1.396 391 I CB -0.997 37.033 38.000 0.050 0.000 1.054 391 I HN 0.472 nan 8.210 nan 0.000 0.495 392 G N 1.655 110.552 108.800 0.161 0.000 2.525 392 G HA2 -0.339 3.621 3.960 0.000 0.000 0.248 392 G HA3 -0.339 3.621 3.960 0.000 0.000 0.248 392 G C 0.849 175.899 174.900 0.249 0.000 1.238 392 G CA 0.672 45.912 45.100 0.233 0.000 0.926 392 G HN 0.519 nan 8.290 nan 0.000 0.574 393 A N -0.341 122.495 122.820 0.027 0.000 1.903 393 A HA -0.177 4.143 4.320 0.000 0.000 0.219 393 A C 2.378 179.899 177.584 -0.106 0.000 1.191 393 A CA 2.836 54.791 52.037 -0.136 0.000 0.638 393 A CB -0.664 18.199 19.000 -0.228 0.000 0.823 393 A HN 0.934 nan 8.150 nan 0.000 0.451 394 R N -1.289 119.096 120.500 -0.191 0.000 2.294 394 R HA -0.224 4.116 4.340 0.000 0.000 0.250 394 R C 2.256 178.490 176.300 -0.111 0.000 1.181 394 R CA 1.524 57.429 56.100 -0.326 0.000 1.016 394 R CB -0.317 29.895 30.300 -0.146 0.000 0.869 394 R HN 0.530 nan 8.270 nan 0.000 0.476 395 R N 1.277 121.807 120.500 0.050 0.000 2.075 395 R HA -0.070 4.270 4.340 0.000 0.000 0.232 395 R C 1.844 178.230 176.300 0.143 0.000 1.126 395 R CA 1.399 57.567 56.100 0.113 0.000 0.963 395 R CB -0.618 29.779 30.300 0.161 0.000 0.858 395 R HN 0.207 nan 8.270 nan 0.000 0.435 396 L N -0.408 120.938 121.223 0.204 0.000 2.013 396 L HA -0.287 4.053 4.340 0.000 0.000 0.212 396 L C 2.431 179.454 176.870 0.256 0.000 1.073 396 L CA 2.198 57.178 54.840 0.234 0.000 0.753 396 L CB -0.735 41.477 42.059 0.255 0.000 0.890 396 L HN 0.460 nan 8.230 nan 0.000 0.432 397 H N -0.879 118.266 119.070 0.124 0.000 2.289 397 H HA -0.214 4.342 4.556 0.000 0.000 0.294 397 H C 2.423 177.814 175.328 0.105 0.000 1.095 397 H CA 1.745 57.871 56.048 0.130 0.000 1.256 397 H CB -0.298 29.536 29.762 0.120 0.000 1.359 397 H HN 0.501 nan 8.280 nan 0.000 0.487 398 T N -0.731 113.956 114.554 0.222 0.000 2.881 398 T HA -0.109 4.241 4.350 0.000 0.000 0.270 398 T C 2.148 176.899 174.700 0.084 0.000 1.068 398 T CA 1.229 63.407 62.100 0.130 0.000 1.131 398 T CB -0.787 68.137 68.868 0.094 0.000 0.871 398 T HN 0.078 nan 8.240 nan 0.000 0.479 399 V N 1.431 121.396 119.914 0.085 0.000 2.283 399 V HA -0.083 4.037 4.120 0.000 0.000 0.243 399 V C 2.883 178.975 176.094 -0.002 0.000 1.039 399 V CA 1.564 63.886 62.300 0.038 0.000 1.016 399 V CB -0.638 31.213 31.823 0.046 0.000 0.650 399 V HN 0.367 nan 8.190 nan 0.000 0.449 400 M N -0.016 119.581 119.600 -0.005 0.000 2.080 400 M HA -0.189 4.291 4.480 0.000 0.000 0.260 400 M C 2.261 178.457 176.300 -0.173 0.000 1.068 400 M CA 1.882 57.100 55.300 -0.138 0.000 1.109 400 M CB -1.398 31.100 32.600 -0.169 0.000 1.342 400 M HN 0.419 nan 8.290 nan 0.000 0.405 401 E N 0.484 120.658 120.200 -0.043 0.000 2.187 401 E HA -0.247 4.103 4.350 0.000 0.000 0.199 401 E C 2.003 178.599 176.600 -0.006 0.000 1.004 401 E CA 1.670 58.078 56.400 0.014 0.000 0.813 401 E CB -0.137 29.619 29.700 0.095 0.000 0.736 401 E HN 0.266 nan 8.360 nan 0.000 0.468 402 R N -0.551 119.940 120.500 -0.015 0.000 2.127 402 R HA 0.049 4.389 4.340 0.000 0.000 0.217 402 R C 2.046 178.326 176.300 -0.033 0.000 1.074 402 R CA 0.835 56.924 56.100 -0.018 0.000 0.991 402 R CB -0.629 29.661 30.300 -0.016 0.000 0.895 402 R HN 0.338 nan 8.270 nan 0.000 0.450 403 L N -0.114 121.076 121.223 -0.055 0.000 2.023 403 L HA 0.056 4.396 4.340 0.000 0.000 0.205 403 L C 1.217 178.088 176.870 0.003 0.000 1.073 403 L CA 1.733 56.548 54.840 -0.041 0.000 0.745 403 L CB -0.304 41.712 42.059 -0.071 0.000 0.900 403 L HN 0.164 nan 8.230 nan 0.000 0.435 404 M N -0.471 119.088 119.600 -0.067 0.000 2.654 404 M HA 0.042 4.522 4.480 0.000 0.000 0.217 404 M C 1.017 177.354 176.300 0.062 0.000 1.183 404 M CA 0.320 55.614 55.300 -0.009 0.000 0.991 404 M CB -1.322 31.170 32.600 -0.179 0.000 1.749 404 M HN 0.246 nan 8.290 nan 0.000 0.475 405 D N 0.955 121.382 120.400 0.046 0.000 2.289 405 D HA -0.084 4.556 4.640 0.000 0.000 0.207 405 D C 1.880 178.232 176.300 0.085 0.000 0.966 405 D CA 0.961 54.994 54.000 0.055 0.000 0.868 405 D CB 0.433 41.241 40.800 0.013 0.000 0.943 405 D HN 0.053 nan 8.370 nan 0.000 0.514 406 K N 0.300 120.760 120.400 0.101 0.000 2.202 406 K HA 0.076 4.396 4.320 0.000 0.000 0.201 406 K C 2.135 178.847 176.600 0.187 0.000 1.051 406 K CA 0.092 56.459 56.287 0.133 0.000 0.977 406 K CB -0.079 32.482 32.500 0.102 0.000 0.792 406 K HN 0.289 nan 8.250 nan 0.000 0.469 407 I N 0.052 120.734 120.570 0.186 0.000 2.339 407 I HA -0.164 4.006 4.170 0.000 0.000 0.245 407 I C 2.027 178.243 176.117 0.165 0.000 1.096 407 I CA 0.902 62.303 61.300 0.170 0.000 1.408 407 I CB -0.210 37.888 38.000 0.163 0.000 1.092 407 I HN 0.015 nan 8.210 nan 0.000 0.423 408 S N 0.286 116.097 115.700 0.185 0.000 2.462 408 S HA -0.240 4.230 4.470 0.000 0.000 0.243 408 S C 1.777 176.512 174.600 0.225 0.000 1.003 408 S CA 1.578 59.896 58.200 0.195 0.000 0.970 408 S CB -0.594 62.736 63.200 0.218 0.000 0.762 408 S HN 0.609 nan 8.310 nan 0.000 0.510 409 F N 2.297 122.286 119.950 0.064 0.000 2.220 409 F HA 0.277 4.804 4.527 0.000 0.000 0.290 409 F C 1.551 177.376 175.800 0.042 0.000 1.080 409 F CA 1.115 59.145 58.000 0.049 0.000 1.318 409 F CB -0.338 38.688 39.000 0.043 0.000 1.063 409 F HN 0.208 nan 8.300 nan 0.000 0.498 410 S N 0.234 115.905 115.700 -0.050 0.000 2.835 410 S HA 0.642 5.112 4.470 0.000 0.000 0.194 410 S C 0.590 175.155 174.600 -0.057 0.000 1.364 410 S CA -0.086 58.014 58.200 -0.168 0.000 1.167 410 S CB 0.243 63.395 63.200 -0.080 0.000 1.223 410 S HN 0.348 nan 8.310 nan 0.000 0.512 411 A N 1.212 124.003 122.820 -0.049 0.000 2.140 411 A HA 0.320 4.640 4.320 0.000 0.000 0.209 411 A C 2.031 179.593 177.584 -0.038 0.000 1.181 411 A CA 0.382 52.409 52.037 -0.016 0.000 0.824 411 A CB -0.349 18.659 19.000 0.014 0.000 0.879 411 A HN 0.590 nan 8.150 nan 0.000 0.480 412 S N 0.910 116.568 115.700 -0.070 0.000 2.336 412 S HA -0.094 4.376 4.470 0.000 0.000 0.216 412 S C 1.115 175.677 174.600 -0.064 0.000 1.032 412 S CA 1.314 59.474 58.200 -0.067 0.000 0.973 412 S CB -0.379 62.769 63.200 -0.087 0.000 0.888 412 S HN 0.550 nan 8.310 nan 0.000 0.455 413 D N 0.950 121.298 120.400 -0.087 0.000 2.392 413 D HA 0.074 4.715 4.640 0.000 0.000 0.228 413 D C 0.045 176.319 176.300 -0.044 0.000 1.003 413 D CA 0.686 54.645 54.000 -0.068 0.000 0.917 413 D CB -0.120 40.629 40.800 -0.086 0.000 0.890 413 D HN 0.348 nan 8.370 nan 0.000 0.532 414 M N 0.557 120.134 119.600 -0.038 0.000 2.073 414 M HA 0.169 4.649 4.480 0.000 0.000 0.218 414 M C -0.616 175.672 176.300 -0.020 0.000 0.949 414 M CA -0.646 54.641 55.300 -0.021 0.000 0.722 414 M CB 0.990 33.584 32.600 -0.011 0.000 1.762 414 M HN -0.271 nan 8.290 nan 0.000 0.348 415 N N 0.529 119.217 118.700 -0.021 0.000 2.498 415 N HA 0.571 5.311 4.740 0.000 0.000 0.287 415 N C 0.832 176.331 175.510 -0.018 0.000 1.097 415 N CA 1.174 54.212 53.050 -0.020 0.000 0.973 415 N CB 1.222 39.696 38.487 -0.021 0.000 1.153 415 N HN 0.691 nan 8.380 nan 0.000 0.472 416 G N 1.192 109.980 108.800 -0.019 0.000 2.272 416 G HA2 -0.241 3.719 3.960 0.000 0.000 0.280 416 G HA3 -0.241 3.719 3.960 0.000 0.000 0.280 416 G C -0.523 174.365 174.900 -0.020 0.000 1.067 416 G CA 0.089 45.177 45.100 -0.020 0.000 0.902 416 G HN 0.634 nan 8.290 nan 0.000 0.500 417 Q N -0.774 119.013 119.800 -0.022 0.000 2.387 417 Q HA 0.653 4.993 4.340 0.000 0.000 0.273 417 Q C -0.641 175.339 176.000 -0.034 0.000 1.089 417 Q CA -0.635 55.154 55.803 -0.024 0.000 0.824 417 Q CB 2.040 30.767 28.738 -0.018 0.000 1.367 417 Q HN 0.168 nan 8.270 nan 0.000 0.443 418 T N 1.530 116.062 114.554 -0.036 0.000 2.963 418 T HA 0.371 4.721 4.350 0.000 0.000 0.343 418 T C -0.619 174.048 174.700 -0.055 0.000 1.146 418 T CA -0.353 61.717 62.100 -0.050 0.000 1.016 418 T CB 0.434 69.276 68.868 -0.044 0.000 1.046 418 T HN 0.223 nan 8.240 nan 0.000 0.496 419 V N 4.165 124.033 119.914 -0.076 0.000 2.472 419 V HA 0.410 4.530 4.120 0.000 0.000 0.290 419 V C 0.321 176.332 176.094 -0.137 0.000 1.037 419 V CA -1.182 61.058 62.300 -0.100 0.000 0.908 419 V CB 1.453 33.206 31.823 -0.117 0.000 0.985 419 V HN 0.701 nan 8.190 nan 0.000 0.454 420 N N 3.819 122.445 118.700 -0.122 0.000 2.444 420 N HA 0.412 5.152 4.740 0.000 0.000 0.271 420 N C -0.673 174.726 175.510 -0.185 0.000 1.069 420 N CA -0.142 52.847 53.050 -0.102 0.000 0.965 420 N CB 1.857 40.319 38.487 -0.041 0.000 1.092 420 N HN 0.586 nan 8.380 nan 0.000 0.476 421 I N 3.408 123.912 120.570 -0.111 0.000 2.310 421 I HA 0.066 4.236 4.170 0.000 0.000 0.287 421 I C -0.040 176.120 176.117 0.072 0.000 1.073 421 I CA -0.483 60.751 61.300 -0.111 0.000 1.216 421 I CB 0.275 38.349 38.000 0.123 0.000 1.415 421 I HN 0.532 nan 8.210 nan 0.000 0.480 422 D N 4.898 125.359 120.400 0.102 0.000 2.712 422 D HA 0.450 5.090 4.640 0.000 0.000 0.252 422 D C 0.982 177.353 176.300 0.119 0.000 1.123 422 D CA -0.528 53.531 54.000 0.099 0.000 1.109 422 D CB 0.573 41.417 40.800 0.073 0.000 1.313 422 D HN 0.263 nan 8.370 nan 0.000 0.629 423 A N 0.313 123.179 122.820 0.076 0.000 1.852 423 A HA -0.076 4.244 4.320 0.000 0.000 0.217 423 A C 2.207 179.830 177.584 0.066 0.000 1.215 423 A CA 3.555 55.626 52.037 0.057 0.000 0.641 423 A CB -1.689 17.334 19.000 0.038 0.000 0.838 423 A HN 0.829 nan 8.150 nan 0.000 0.450 424 A N -2.473 120.389 122.820 0.071 0.000 2.076 424 A HA -0.118 4.202 4.320 0.000 0.000 0.220 424 A C 2.076 179.709 177.584 0.081 0.000 1.160 424 A CA 1.895 53.969 52.037 0.062 0.000 0.653 424 A CB -0.671 18.366 19.000 0.061 0.000 0.801 424 A HN 0.843 nan 8.150 nan 0.000 0.455 425 Y N -0.196 120.111 120.300 0.010 0.000 2.231 425 Y HA -0.029 4.521 4.550 0.000 0.000 0.294 425 Y C 2.264 178.165 175.900 0.002 0.000 1.120 425 Y CA 1.526 59.634 58.100 0.014 0.000 1.141 425 Y CB -0.067 38.410 38.460 0.029 0.000 1.022 425 Y HN 0.043 nan 8.280 nan 0.000 0.523 426 V N 0.921 120.911 119.914 0.127 0.000 2.332 426 V HA -0.343 3.777 4.120 0.000 0.000 0.248 426 V C 2.653 178.701 176.094 -0.077 0.000 1.055 426 V CA 1.769 64.081 62.300 0.021 0.000 1.038 426 V CB -1.706 30.139 31.823 0.036 0.000 0.651 426 V HN 0.556 nan 8.190 nan 0.000 0.450 427 A N -0.134 122.655 122.820 -0.051 0.000 1.834 427 A HA -0.292 4.028 4.320 0.000 0.000 0.216 427 A C 1.945 179.471 177.584 -0.097 0.000 1.203 427 A CA 1.978 53.980 52.037 -0.058 0.000 0.621 427 A CB -0.788 18.193 19.000 -0.032 0.000 0.841 427 A HN 0.505 nan 8.150 nan 0.000 0.446 428 D N -0.286 120.041 120.400 -0.121 0.000 2.644 428 D HA 0.337 4.977 4.640 0.000 0.000 0.252 428 D C 1.056 177.219 176.300 -0.229 0.000 1.254 428 D CA 0.674 54.589 54.000 -0.141 0.000 0.884 428 D CB -0.000 40.731 40.800 -0.115 0.000 1.034 428 D HN 0.350 nan 8.370 nan 0.000 0.473 429 A N -0.522 122.158 122.820 -0.234 0.000 1.999 429 A HA 0.132 4.452 4.320 0.000 0.000 0.200 429 A C 1.866 179.367 177.584 -0.140 0.000 1.363 429 A CA 0.090 51.970 52.037 -0.263 0.000 0.844 429 A CB 0.033 18.844 19.000 -0.315 0.000 0.954 429 A HN 0.309 nan 8.150 nan 0.000 0.481 430 L N -3.953 117.208 121.223 -0.103 0.000 2.738 430 L HA 0.783 5.123 4.340 0.000 0.000 0.178 430 L C 1.384 178.220 176.870 -0.057 0.000 1.281 430 L CA 0.431 55.230 54.840 -0.068 0.000 0.864 430 L CB -0.638 41.388 42.059 -0.055 0.000 1.224 430 L HN 0.503 nan 8.230 nan 0.000 0.520 431 G N -0.788 107.981 108.800 -0.052 0.000 2.251 431 G HA2 0.161 4.121 3.960 0.000 0.000 0.058 431 G HA3 0.161 4.121 3.960 0.000 0.000 0.058 431 G C -1.435 173.443 174.900 -0.037 0.000 0.922 431 G CA -0.255 44.819 45.100 -0.042 0.000 1.133 431 G HN 0.361 nan 8.290 nan 0.000 0.410 432 E N -0.868 119.313 120.200 -0.032 0.000 2.372 432 E HA 0.508 4.858 4.350 0.000 0.000 0.279 432 E C -0.434 176.148 176.600 -0.030 0.000 0.946 432 E CA -0.808 55.573 56.400 -0.031 0.000 0.769 432 E CB 3.153 32.836 29.700 -0.028 0.000 1.230 432 E HN 0.468 nan 8.360 nan 0.000 0.442 433 V N 1.161 121.055 119.914 -0.034 0.000 3.178 433 V HA 0.041 4.161 4.120 0.000 0.000 0.306 433 V C 0.056 176.132 176.094 -0.030 0.000 1.107 433 V CA -0.122 62.157 62.300 -0.035 0.000 1.195 433 V CB 0.533 32.329 31.823 -0.046 0.000 0.993 433 V HN 0.384 nan 8.190 nan 0.000 0.493 434 V N 2.683 122.580 119.914 -0.027 0.000 2.326 434 V HA 0.254 4.374 4.120 0.000 0.000 0.281 434 V C 0.412 176.492 176.094 -0.023 0.000 1.015 434 V CA -0.451 61.836 62.300 -0.021 0.000 0.823 434 V CB 1.108 32.923 31.823 -0.013 0.000 1.009 434 V HN 0.981 nan 8.190 nan 0.000 0.436 435 E N 4.226 124.411 120.200 -0.025 0.000 2.594 435 E HA 0.080 4.430 4.350 0.000 0.000 0.300 435 E C 0.376 176.963 176.600 -0.021 0.000 1.568 435 E CA -0.180 56.203 56.400 -0.029 0.000 1.811 435 E CB -0.321 29.359 29.700 -0.034 0.000 1.458 435 E HN 0.784 nan 8.360 nan 0.000 0.470 436 N N 2.389 121.082 118.700 -0.012 0.000 2.597 436 N HA -0.269 4.471 4.740 0.000 0.000 0.306 436 N C 1.184 176.699 175.510 0.009 0.000 1.337 436 N CA 0.485 53.537 53.050 0.004 0.000 0.850 436 N CB 0.517 39.005 38.487 0.002 0.000 1.032 436 N HN 0.507 nan 8.380 nan 0.000 0.511 437 E N 2.936 123.154 120.200 0.030 0.000 2.103 437 E HA -0.470 3.880 4.350 0.000 0.000 0.229 437 E C 1.011 177.630 176.600 0.032 0.000 1.061 437 E CA 1.544 57.968 56.400 0.041 0.000 0.916 437 E CB -0.232 29.512 29.700 0.074 0.000 0.806 437 E HN 0.835 nan 8.360 nan 0.000 0.489 438 D N 0.291 120.730 120.400 0.065 0.000 4.516 438 D HA -0.333 4.307 4.640 0.000 0.000 0.194 438 D C 1.599 177.861 176.300 -0.063 0.000 0.740 438 D CA 2.789 56.752 54.000 -0.062 0.000 1.703 438 D CB -1.516 39.209 40.800 -0.123 0.000 1.032 438 D HN 0.333 nan 8.370 nan 0.000 0.438 439 L N -0.096 121.092 121.223 -0.059 0.000 1.941 439 L HA -0.150 4.190 4.340 0.000 0.000 0.224 439 L C 2.505 179.412 176.870 0.060 0.000 1.081 439 L CA 3.108 57.933 54.840 -0.025 0.000 0.784 439 L CB -1.504 40.541 42.059 -0.023 0.000 0.894 439 L HN 0.249 nan 8.230 nan 0.000 0.436 440 S N -0.197 115.537 115.700 0.058 0.000 2.575 440 S HA -0.337 4.133 4.470 0.000 0.000 0.304 440 S C 1.658 176.322 174.600 0.107 0.000 1.237 440 S CA 2.387 60.629 58.200 0.070 0.000 1.122 440 S CB -0.527 62.712 63.200 0.063 0.000 1.073 440 S HN 0.489 nan 8.310 nan 0.000 0.450 441 R N -0.290 120.336 120.500 0.209 0.000 1.888 441 R HA 0.284 4.624 4.340 0.000 0.000 0.123 441 R C 0.255 176.779 176.300 0.373 0.000 1.949 441 R CA -0.106 56.141 56.100 0.245 0.000 1.713 441 R CB -0.598 29.803 30.300 0.167 0.000 1.367 441 R HN 0.383 nan 8.270 nan 0.000 0.489 442 F N 2.356 122.302 119.950 -0.006 0.000 2.431 442 F HA 0.189 4.716 4.527 0.000 0.000 0.321 442 F C -0.405 175.391 175.800 -0.007 0.000 1.250 442 F CA -0.259 57.738 58.000 -0.006 0.000 1.099 442 F CB -1.257 37.740 39.000 -0.006 0.000 1.548 442 F HN 0.023 nan 8.300 nan 0.000 0.659 443 I N 3.428 124.079 120.570 0.135 0.000 2.739 443 I HA 0.378 4.548 4.170 0.000 0.000 0.288 443 I C -0.632 175.509 176.117 0.039 0.000 1.582 443 I CA -0.912 60.411 61.300 0.039 0.000 1.035 443 I CB 2.192 40.186 38.000 -0.009 0.000 1.432 443 I HN 0.469 nan 8.210 nan 0.000 0.444 444 L N 0.000 121.236 121.223 0.022 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.851 54.840 0.018 0.000 0.813 444 L CB 0.000 42.072 42.059 0.021 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502