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 1kyi_1_S DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EAXXXXXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XKLINPEELK 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 0.000 174.233 174.600 -0.612 0.000 1.055 2 S CA 0.000 58.079 58.200 -0.201 0.000 1.107 2 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 3 E N 0.969 120.513 120.200 -1.093 0.000 2.390 3 E HA 0.574 4.923 4.350 -0.000 0.000 0.280 3 E C -0.396 175.752 176.600 -0.753 0.000 0.992 3 E CA -0.581 55.229 56.400 -0.984 0.000 0.790 3 E CB 0.989 29.953 29.700 -1.227 0.000 1.248 3 E HN 0.312 nan 8.360 nan 0.000 0.447 4 M N 0.281 119.650 119.600 -0.385 0.000 2.095 4 M HA 0.128 4.608 4.480 -0.000 0.000 0.254 4 M C 0.693 176.940 176.300 -0.088 0.000 1.249 4 M CA 0.690 55.877 55.300 -0.188 0.000 1.084 4 M CB 0.047 32.576 32.600 -0.119 0.000 1.327 4 M HN 0.479 nan 8.290 nan 0.000 0.416 5 T N 0.017 114.569 114.554 -0.003 0.000 2.925 5 T HA 0.365 4.715 4.350 -0.000 0.000 0.285 5 T C -1.758 172.968 174.700 0.042 0.000 1.021 5 T CA -2.390 59.749 62.100 0.065 0.000 1.042 5 T CB 1.136 70.045 68.868 0.068 0.000 1.037 5 T HN 0.422 nan 8.240 nan 0.000 0.481 6 P HA -0.142 nan 4.420 nan 0.000 0.216 6 P C 1.364 178.680 177.300 0.026 0.000 1.153 6 P CA 1.072 64.196 63.100 0.040 0.000 0.858 6 P CB 0.214 31.942 31.700 0.046 0.000 0.789 7 R N 0.367 120.884 120.500 0.027 0.000 2.139 7 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 7 R C 2.372 178.680 176.300 0.014 0.000 1.145 7 R CA 1.740 57.851 56.100 0.020 0.000 0.976 7 R CB -0.800 29.513 30.300 0.021 0.000 0.866 7 R HN 0.352 nan 8.270 nan 0.000 0.449 8 E N -0.892 119.314 120.200 0.011 0.000 2.122 8 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 8 E C 1.858 178.457 176.600 -0.001 0.000 0.977 8 E CA 0.881 57.282 56.400 0.003 0.000 0.820 8 E CB 0.034 29.731 29.700 -0.006 0.000 0.770 8 E HN 0.311 nan 8.360 nan 0.000 0.462 9 I N 0.825 121.392 120.570 -0.005 0.000 2.286 9 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 9 I C 2.279 178.395 176.117 -0.001 0.000 1.115 9 I CA 0.718 62.011 61.300 -0.012 0.000 1.392 9 I CB -0.408 37.584 38.000 -0.015 0.000 1.065 9 I HN -0.013 nan 8.210 nan 0.000 0.418 10 V N 0.571 120.489 119.914 0.006 0.000 2.233 10 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 10 V C 2.544 178.646 176.094 0.015 0.000 1.050 10 V CA 2.377 64.683 62.300 0.010 0.000 1.010 10 V CB -0.792 31.038 31.823 0.011 0.000 0.637 10 V HN 0.379 nan 8.190 nan 0.000 0.444 11 S N -0.853 114.855 115.700 0.013 0.000 2.440 11 S HA -0.249 4.221 4.470 -0.000 0.000 0.238 11 S C 1.917 176.534 174.600 0.027 0.000 1.010 11 S CA 1.657 59.865 58.200 0.013 0.000 0.972 11 S CB -0.311 62.895 63.200 0.009 0.000 0.774 11 S HN 0.740 nan 8.310 nan 0.000 0.501 12 E N 0.360 120.583 120.200 0.038 0.000 2.385 12 E HA 0.111 4.461 4.350 -0.000 0.000 0.194 12 E C 1.615 178.301 176.600 0.144 0.000 1.013 12 E CA 0.196 56.643 56.400 0.078 0.000 0.866 12 E CB 0.079 29.808 29.700 0.049 0.000 0.832 12 E HN 0.434 nan 8.360 nan 0.000 0.500 13 L N 0.519 121.797 121.223 0.091 0.000 2.307 13 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 13 L C 1.061 178.003 176.870 0.121 0.000 1.099 13 L CA 0.263 55.171 54.840 0.113 0.000 0.816 13 L CB 0.169 42.245 42.059 0.028 0.000 0.952 13 L HN -0.013 nan 8.230 nan 0.000 0.455 14 D N 0.228 120.660 120.400 0.054 0.000 2.379 14 D HA -0.122 4.518 4.640 -0.000 0.000 0.243 14 D C 1.621 177.894 176.300 -0.044 0.000 1.088 14 D CA 0.719 54.723 54.000 0.008 0.000 0.925 14 D CB 0.136 40.932 40.800 -0.007 0.000 0.888 14 D HN 0.442 nan 8.370 nan 0.000 0.529 15 Q N -1.387 118.378 119.800 -0.059 0.000 2.316 15 Q HA 0.065 4.405 4.340 -0.000 0.000 0.235 15 Q C 0.726 176.449 176.000 -0.462 0.000 0.863 15 Q CA 0.340 55.948 55.803 -0.324 0.000 0.939 15 Q CB 0.511 28.994 28.738 -0.425 0.000 1.108 15 Q HN 0.422 nan 8.270 nan 0.000 0.522 16 H N -1.049 118.004 119.070 -0.028 0.000 2.927 16 H HA 0.294 4.850 4.556 -0.000 0.000 0.255 16 H C 0.166 175.479 175.328 -0.025 0.000 0.974 16 H CA 0.130 56.173 56.048 -0.008 0.000 1.199 16 H CB 1.163 30.936 29.762 0.017 0.000 1.447 16 H HN -0.058 nan 8.280 nan 0.000 0.467 17 I N 1.886 122.522 120.570 0.111 0.000 2.697 17 I HA 0.170 4.340 4.170 -0.000 0.000 0.279 17 I C -0.883 175.244 176.117 0.016 0.000 1.171 17 I CA -0.751 60.576 61.300 0.045 0.000 1.135 17 I CB 0.960 38.980 38.000 0.034 0.000 1.445 17 I HN 0.066 nan 8.210 nan 0.000 0.541 18 I N 4.234 124.799 120.570 -0.008 0.000 2.529 18 I HA 0.685 4.855 4.170 -0.000 0.000 0.284 18 I C 0.840 176.953 176.117 -0.005 0.000 1.082 18 I CA 1.130 62.420 61.300 -0.017 0.000 1.406 18 I CB 0.352 38.331 38.000 -0.035 0.000 1.405 18 I HN 0.677 nan 8.210 nan 0.000 0.548 19 G N 5.376 114.177 108.800 0.001 0.000 2.409 19 G HA2 0.114 4.074 3.960 -0.000 0.000 0.421 19 G HA3 0.114 4.074 3.960 -0.000 0.000 0.421 19 G C -0.668 174.242 174.900 0.016 0.000 1.259 19 G CA -0.384 44.722 45.100 0.011 0.000 1.011 19 G HN 0.942 nan 8.290 nan 0.000 0.497 20 Q N -2.650 117.164 119.800 0.023 0.000 0.899 20 Q HA 0.061 4.401 4.340 -0.000 0.000 0.367 20 Q C 1.103 177.114 176.000 0.019 0.000 1.049 20 Q CA 3.176 58.995 55.803 0.026 0.000 0.458 20 Q CB -1.665 27.090 28.738 0.029 0.000 5.210 20 Q HN 2.861 nan 8.270 nan 0.000 0.435 21 A N -1.344 121.488 122.820 0.019 0.000 3.459 21 A HA -0.010 4.310 4.320 -0.000 0.000 0.107 21 A C 0.655 178.249 177.584 0.017 0.000 1.325 21 A CA 0.623 52.670 52.037 0.016 0.000 1.399 21 A CB -0.878 18.130 19.000 0.013 0.000 1.167 21 A HN 0.567 nan 8.150 nan 0.000 0.528 22 D N 1.708 122.118 120.400 0.018 0.000 2.271 22 D HA -0.030 4.610 4.640 -0.000 0.000 0.207 22 D C 1.936 178.250 176.300 0.023 0.000 0.983 22 D CA 1.413 55.424 54.000 0.019 0.000 0.878 22 D CB -0.287 40.523 40.800 0.017 0.000 0.920 22 D HN 0.568 nan 8.370 nan 0.000 0.479 23 A N 1.890 124.725 122.820 0.026 0.000 1.834 23 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 23 A C 2.170 179.770 177.584 0.027 0.000 1.203 23 A CA 1.715 53.772 52.037 0.032 0.000 0.621 23 A CB -0.471 18.550 19.000 0.035 0.000 0.841 23 A HN 0.137 nan 8.150 nan 0.000 0.446 24 K N -0.638 119.773 120.400 0.019 0.000 2.009 24 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 24 K C 2.319 178.929 176.600 0.015 0.000 1.049 24 K CA 1.579 57.873 56.287 0.012 0.000 0.929 24 K CB -0.282 32.223 32.500 0.009 0.000 0.714 24 K HN 0.354 nan 8.250 nan 0.000 0.440 25 R N 0.402 120.912 120.500 0.018 0.000 2.136 25 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 25 R C 2.427 178.742 176.300 0.024 0.000 1.131 25 R CA 1.912 58.024 56.100 0.020 0.000 0.937 25 R CB -0.664 29.647 30.300 0.019 0.000 0.863 25 R HN 0.296 nan 8.270 nan 0.000 0.435 26 A N 0.232 123.068 122.820 0.027 0.000 2.015 26 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 26 A C 2.298 179.905 177.584 0.038 0.000 1.163 26 A CA 1.189 53.245 52.037 0.033 0.000 0.646 26 A CB -0.159 18.861 19.000 0.034 0.000 0.806 26 A HN 0.157 nan 8.150 nan 0.000 0.448 27 V N -0.423 119.511 119.914 0.034 0.000 2.488 27 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 27 V C 2.961 179.068 176.094 0.023 0.000 1.046 27 V CA 1.529 63.848 62.300 0.031 0.000 1.053 27 V CB -1.106 30.726 31.823 0.014 0.000 0.679 27 V HN 0.590 nan 8.190 nan 0.000 0.458 28 A N 1.576 124.407 122.820 0.019 0.000 1.835 28 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 28 A C 2.120 179.726 177.584 0.037 0.000 1.199 28 A CA 2.078 54.127 52.037 0.020 0.000 0.615 28 A CB -0.720 18.291 19.000 0.019 0.000 0.838 28 A HN 0.664 nan 8.150 nan 0.000 0.444 29 I N -2.607 117.988 120.570 0.041 0.000 2.953 29 I HA -0.068 4.102 4.170 -0.000 0.000 0.271 29 I C 2.050 178.201 176.117 0.057 0.000 1.286 29 I CA 1.252 62.583 61.300 0.051 0.000 1.449 29 I CB -0.403 37.623 38.000 0.042 0.000 1.086 29 I HN 0.198 nan 8.210 nan 0.000 0.483 30 A N 1.305 124.157 122.820 0.054 0.000 1.975 30 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 30 A C 2.164 179.787 177.584 0.065 0.000 1.170 30 A CA 1.064 53.137 52.037 0.061 0.000 0.656 30 A CB -0.404 18.632 19.000 0.061 0.000 0.821 30 A HN 0.487 nan 8.150 nan 0.000 0.449 31 L N -0.734 120.524 121.223 0.058 0.000 2.145 31 L HA 0.166 4.506 4.340 -0.000 0.000 0.201 31 L C 2.292 179.230 176.870 0.114 0.000 1.075 31 L CA 1.820 56.696 54.840 0.060 0.000 0.773 31 L CB -0.520 41.550 42.059 0.018 0.000 0.936 31 L HN 0.312 nan 8.230 nan 0.000 0.451 32 R N 0.313 120.887 120.500 0.124 0.000 2.105 32 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 32 R C 1.615 178.045 176.300 0.217 0.000 1.135 32 R CA 1.870 58.096 56.100 0.210 0.000 0.967 32 R CB -0.650 29.744 30.300 0.157 0.000 0.861 32 R HN 0.443 nan 8.270 nan 0.000 0.442 33 N N -0.008 118.768 118.700 0.126 0.000 2.398 33 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 33 N C 0.934 176.492 175.510 0.081 0.000 1.122 33 N CA 0.277 53.375 53.050 0.080 0.000 0.866 33 N CB 0.207 38.725 38.487 0.051 0.000 0.970 33 N HN 0.274 nan 8.380 nan 0.000 0.462 34 R N -1.059 119.515 120.500 0.123 0.000 2.312 34 R HA 0.014 4.354 4.340 -0.000 0.000 0.205 34 R C 1.480 177.877 176.300 0.161 0.000 0.904 34 R CA 0.054 56.219 56.100 0.108 0.000 1.052 34 R CB 0.129 30.488 30.300 0.098 0.000 1.014 34 R HN 0.171 nan 8.270 nan 0.000 0.503 35 W N 0.752 122.046 121.300 -0.010 0.000 2.630 35 W HA 0.115 4.775 4.660 -0.000 0.000 0.275 35 W C 1.226 177.736 176.519 -0.014 0.000 1.192 35 W CA 0.398 57.734 57.345 -0.014 0.000 1.410 35 W CB 0.100 29.553 29.460 -0.011 0.000 1.075 35 W HN -0.203 nan 8.180 nan 0.000 0.581 36 R N 1.074 121.452 120.500 -0.203 0.000 2.293 36 R HA -0.111 4.229 4.340 -0.000 0.000 0.219 36 R C 2.015 178.178 176.300 -0.227 0.000 1.091 36 R CA 1.233 57.106 56.100 -0.379 0.000 1.004 36 R CB -0.843 29.330 30.300 -0.211 0.000 0.865 36 R HN 0.392 nan 8.270 nan 0.000 0.469 37 R N -0.062 120.367 120.500 -0.118 0.000 2.193 37 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 37 R C 1.857 178.101 176.300 -0.094 0.000 1.055 37 R CA 0.658 56.710 56.100 -0.080 0.000 0.995 37 R CB -0.014 30.262 30.300 -0.041 0.000 0.893 37 R HN -0.039 nan 8.270 nan 0.000 0.459 38 M N 0.847 120.381 119.600 -0.110 0.000 2.098 38 M HA -0.045 4.435 4.480 -0.000 0.000 0.262 38 M C 0.478 176.716 176.300 -0.104 0.000 1.072 38 M CA 1.692 56.946 55.300 -0.076 0.000 1.133 38 M CB 0.120 32.716 32.600 -0.006 0.000 1.344 38 M HN -0.063 nan 8.290 nan 0.000 0.414 39 Q N 0.993 120.682 119.800 -0.185 0.000 3.107 39 Q HA 0.406 4.746 4.340 -0.000 0.000 0.268 39 Q C -1.358 174.573 176.000 -0.115 0.000 1.382 39 Q CA 0.528 56.238 55.803 -0.155 0.000 0.927 39 Q CB -0.764 27.838 28.738 -0.226 0.000 1.755 39 Q HN 0.389 nan 8.270 nan 0.000 0.545 40 L N -0.385 120.793 121.223 -0.075 0.000 2.469 40 L HA 0.284 4.624 4.340 -0.000 0.000 0.256 40 L C 0.625 177.479 176.870 -0.025 0.000 1.006 40 L CA -1.209 53.601 54.840 -0.050 0.000 0.832 40 L CB 1.996 44.027 42.059 -0.046 0.000 1.421 40 L HN 0.349 nan 8.230 nan 0.000 0.410 41 Q N 0.419 120.212 119.800 -0.012 0.000 2.608 41 Q HA -0.069 4.271 4.340 -0.000 0.000 0.400 41 Q C 0.444 176.453 176.000 0.014 0.000 1.147 41 Q CA 0.534 56.337 55.803 -0.001 0.000 0.948 41 Q CB 0.226 28.966 28.738 0.003 0.000 3.498 41 Q HN 0.619 nan 8.270 nan 0.000 0.481 42 E N 0.126 120.340 120.200 0.023 0.000 2.132 42 E HA 0.090 4.440 4.350 -0.000 0.000 0.193 42 E C -1.047 175.632 176.600 0.132 0.000 0.951 42 E CA 0.075 56.493 56.400 0.030 0.000 0.843 42 E CB -0.892 28.794 29.700 -0.024 0.000 0.807 42 E HN 0.390 nan 8.360 nan 0.000 0.467 43 P HA -0.107 nan 4.420 nan 0.000 0.211 43 P C 0.235 177.640 177.300 0.175 0.000 1.179 43 P CA 1.236 64.461 63.100 0.208 0.000 0.910 43 P CB -0.007 31.756 31.700 0.105 0.000 0.785 44 L N -0.569 120.703 121.223 0.081 0.000 2.912 44 L HA 0.172 4.512 4.340 -0.000 0.000 0.246 44 L C 1.768 178.657 176.870 0.031 0.000 1.371 44 L CA 0.460 55.320 54.840 0.033 0.000 1.196 44 L CB -0.683 41.382 42.059 0.010 0.000 1.596 44 L HN 0.040 nan 8.230 nan 0.000 0.429 45 R N -0.815 119.730 120.500 0.076 0.000 3.071 45 R HA -0.024 4.316 4.340 -0.000 0.000 0.138 45 R C 1.959 178.296 176.300 0.061 0.000 0.826 45 R CA -0.034 56.092 56.100 0.044 0.000 1.659 45 R CB 0.149 30.471 30.300 0.037 0.000 1.678 45 R HN 0.538 nan 8.270 nan 0.000 0.514 46 H N 1.333 120.418 119.070 0.024 0.000 2.547 46 H HA 0.091 4.647 4.556 -0.000 0.000 0.266 46 H C -0.821 174.646 175.328 0.232 0.000 0.988 46 H CA 0.532 56.645 56.048 0.109 0.000 1.147 46 H CB 0.174 29.995 29.762 0.100 0.000 1.365 46 H HN 0.363 nan 8.280 nan 0.000 0.589 47 E N 0.069 120.147 120.200 -0.202 0.000 2.460 47 E HA 0.458 4.808 4.350 -0.000 0.000 0.249 47 E C -1.292 175.287 176.600 -0.035 0.000 0.962 47 E CA -1.015 55.283 56.400 -0.170 0.000 0.787 47 E CB 1.592 31.064 29.700 -0.380 0.000 1.341 47 E HN 0.043 nan 8.360 nan 0.000 0.407 48 V N 2.569 122.522 119.914 0.066 0.000 4.752 48 V HA 0.064 4.184 4.120 -0.000 0.000 0.321 48 V C -0.849 175.317 176.094 0.119 0.000 1.055 48 V CA -0.190 62.145 62.300 0.058 0.000 1.683 48 V CB 0.965 32.806 31.823 0.030 0.000 0.508 48 V HN 0.733 nan 8.190 nan 0.000 0.468 49 T N 6.391 121.006 114.554 0.101 0.000 2.946 49 T HA 0.238 4.588 4.350 -0.000 0.000 0.311 49 T C -2.346 172.420 174.700 0.110 0.000 1.063 49 T CA 0.108 62.277 62.100 0.114 0.000 1.139 49 T CB 0.787 69.692 68.868 0.062 0.000 0.994 49 T HN 0.560 nan 8.240 nan 0.000 0.547 50 P HA 0.089 nan 4.420 nan 0.000 0.268 50 P C -0.231 177.132 177.300 0.103 0.000 1.204 50 P CA -0.327 62.840 63.100 0.112 0.000 0.768 50 P CB 0.383 32.155 31.700 0.120 0.000 0.842 51 K N 3.550 124.000 120.400 0.082 0.000 2.110 51 K HA 0.135 4.455 4.320 -0.000 0.000 0.260 51 K C 0.292 176.944 176.600 0.087 0.000 1.126 51 K CA 0.109 56.438 56.287 0.071 0.000 1.005 51 K CB -0.843 31.689 32.500 0.053 0.000 1.336 51 K HN 0.429 nan 8.250 nan 0.000 0.369 52 N N 2.198 120.963 118.700 0.109 0.000 2.305 52 N HA 0.001 4.741 4.740 -0.000 0.000 0.232 52 N C 0.384 175.956 175.510 0.104 0.000 1.274 52 N CA 0.552 53.684 53.050 0.138 0.000 0.870 52 N CB 0.748 39.334 38.487 0.165 0.000 1.105 52 N HN 0.330 nan 8.380 nan 0.000 0.436 53 I N 1.099 121.743 120.570 0.124 0.000 2.603 53 I HA 0.362 4.532 4.170 -0.000 0.000 0.300 53 I C -0.273 175.900 176.117 0.093 0.000 1.017 53 I CA -0.672 60.688 61.300 0.100 0.000 1.098 53 I CB 1.668 39.737 38.000 0.114 0.000 1.279 53 I HN 0.134 nan 8.210 nan 0.000 0.437 54 L N 5.806 127.058 121.223 0.049 0.000 2.377 54 L HA 0.488 4.828 4.340 -0.000 0.000 0.270 54 L C -0.680 176.195 176.870 0.008 0.000 0.991 54 L CA -0.309 54.538 54.840 0.012 0.000 0.851 54 L CB 1.451 43.471 42.059 -0.065 0.000 1.218 54 L HN 0.516 nan 8.230 nan 0.000 0.420 55 M N 5.032 124.671 119.600 0.065 0.000 2.084 55 M HA 0.426 4.906 4.480 -0.000 0.000 0.351 55 M C -0.580 175.758 176.300 0.063 0.000 1.240 55 M CA -0.142 55.207 55.300 0.082 0.000 1.083 55 M CB 1.096 33.796 32.600 0.167 0.000 1.593 55 M HN 0.421 nan 8.290 nan 0.000 0.463 56 I N 3.205 123.786 120.570 0.018 0.000 2.328 56 I HA 0.689 4.859 4.170 -0.000 0.000 0.287 56 I C 0.462 176.622 176.117 0.071 0.000 1.012 56 I CA -0.355 60.961 61.300 0.027 0.000 1.195 56 I CB 1.153 39.105 38.000 -0.079 0.000 1.350 56 I HN 0.790 nan 8.210 nan 0.000 0.464 57 G N 5.805 114.673 108.800 0.112 0.000 2.576 57 G HA2 0.514 4.474 3.960 -0.000 0.000 0.290 57 G HA3 0.514 4.474 3.960 -0.000 0.000 0.290 57 G C -3.167 171.798 174.900 0.109 0.000 1.442 57 G CA -0.890 44.270 45.100 0.101 0.000 0.792 57 G HN 0.204 nan 8.290 nan 0.000 0.491 58 P HA 0.206 nan 4.420 nan 0.000 0.295 58 P C 0.129 177.484 177.300 0.092 0.000 1.300 58 P CA 0.381 63.534 63.100 0.090 0.000 0.801 58 P CB 0.315 32.068 31.700 0.090 0.000 1.420 59 T N -0.617 113.988 114.554 0.085 0.000 2.791 59 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 59 T C 0.297 175.051 174.700 0.089 0.000 0.999 59 T CA 0.279 62.428 62.100 0.082 0.000 0.952 59 T CB 0.504 69.410 68.868 0.063 0.000 0.938 59 T HN 0.748 nan 8.240 nan 0.000 0.444 60 G N 1.849 110.701 108.800 0.087 0.000 2.164 60 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.212 60 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.212 60 G C 0.635 175.587 174.900 0.087 0.000 1.031 60 G CA 0.124 45.269 45.100 0.074 0.000 0.730 60 G HN 1.084 nan 8.290 nan 0.000 0.501 61 V N -3.367 116.603 119.914 0.094 0.000 3.661 61 V HA 0.685 4.805 4.120 -0.000 0.000 0.271 61 V C 1.589 177.724 176.094 0.068 0.000 1.315 61 V CA 0.997 63.353 62.300 0.093 0.000 1.072 61 V CB 0.460 32.344 31.823 0.102 0.000 0.830 61 V HN 2.194 nan 8.190 nan 0.000 0.443 62 G N 0.965 109.806 108.800 0.068 0.000 2.245 62 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.130 62 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.130 62 G C 0.344 175.286 174.900 0.071 0.000 1.040 62 G CA 0.207 45.338 45.100 0.052 0.000 0.713 62 G HN 0.423 nan 8.290 nan 0.000 0.488 63 K N -0.674 119.802 120.400 0.126 0.000 2.186 63 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 63 K C 2.272 178.993 176.600 0.202 0.000 1.052 63 K CA 1.467 57.878 56.287 0.207 0.000 0.965 63 K CB 0.094 32.764 32.500 0.282 0.000 0.746 63 K HN 0.294 nan 8.250 nan 0.000 0.457 64 T N 1.043 115.678 114.554 0.136 0.000 3.009 64 T HA 0.001 4.351 4.350 -0.000 0.000 0.258 64 T C 1.509 176.103 174.700 -0.177 0.000 1.063 64 T CA 0.534 62.590 62.100 -0.073 0.000 1.139 64 T CB 0.155 69.127 68.868 0.173 0.000 0.890 64 T HN 0.093 nan 8.240 nan 0.000 0.471 65 E N 1.580 121.735 120.200 -0.075 0.000 2.031 65 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 65 E C 2.115 178.615 176.600 -0.167 0.000 0.994 65 E CA 0.942 57.284 56.400 -0.096 0.000 0.800 65 E CB -0.376 29.302 29.700 -0.036 0.000 0.752 65 E HN 0.491 nan 8.360 nan 0.000 0.447 66 I N 0.719 121.211 120.570 -0.129 0.000 2.800 66 I HA -0.218 3.952 4.170 -0.000 0.000 0.266 66 I C 2.071 178.056 176.117 -0.219 0.000 1.249 66 I CA 0.780 62.000 61.300 -0.133 0.000 1.458 66 I CB -0.229 37.738 38.000 -0.055 0.000 1.093 66 I HN -0.019 nan 8.210 nan 0.000 0.466 67 A N 0.278 122.886 122.820 -0.353 0.000 2.115 67 A HA -0.001 4.319 4.320 -0.000 0.000 0.211 67 A C 2.400 179.507 177.584 -0.794 0.000 1.169 67 A CA 0.225 51.986 52.037 -0.461 0.000 0.787 67 A CB -0.154 18.366 19.000 -0.800 0.000 0.858 67 A HN 0.292 nan 8.150 nan 0.000 0.474 68 R N -0.726 119.346 120.500 -0.712 0.000 2.090 68 R HA 0.086 4.426 4.340 -0.000 0.000 0.219 68 R C 0.933 176.882 176.300 -0.585 0.000 1.100 68 R CA 0.193 55.773 56.100 -0.866 0.000 0.991 68 R CB -0.015 30.051 30.300 -0.391 0.000 0.893 68 R HN 0.103 nan 8.270 nan 0.000 0.443 69 R N 1.069 121.325 120.500 -0.407 0.000 2.535 69 R HA 0.024 4.364 4.340 -0.000 0.000 0.233 69 R C 0.405 176.521 176.300 -0.308 0.000 1.202 69 R CA 0.311 56.195 56.100 -0.360 0.000 1.205 69 R CB -0.140 29.952 30.300 -0.346 0.000 1.153 69 R HN 0.236 nan 8.270 nan 0.000 0.512 70 L N -1.741 119.272 121.223 -0.350 0.000 3.519 70 L HA 0.318 4.658 4.340 -0.000 0.000 0.323 70 L C 0.803 177.499 176.870 -0.291 0.000 1.289 70 L CA 0.170 54.854 54.840 -0.261 0.000 1.039 70 L CB 0.775 42.711 42.059 -0.206 0.000 1.438 70 L HN 0.012 nan 8.230 nan 0.000 0.619 71 A N -1.125 121.458 122.820 -0.396 0.000 2.211 71 A HA 0.339 4.659 4.320 -0.000 0.000 0.208 71 A C 1.790 179.241 177.584 -0.222 0.000 1.250 71 A CA 0.019 51.847 52.037 -0.348 0.000 0.935 71 A CB 0.241 18.842 19.000 -0.665 0.000 0.982 71 A HN 0.109 nan 8.150 nan 0.000 0.490 72 K N -0.585 119.673 120.400 -0.236 0.000 2.306 72 K HA 0.300 4.620 4.320 -0.000 0.000 0.200 72 K C 0.195 176.705 176.600 -0.150 0.000 1.083 72 K CA 0.462 56.648 56.287 -0.168 0.000 0.959 72 K CB -0.247 32.150 32.500 -0.172 0.000 0.994 72 K HN 0.324 nan 8.250 nan 0.000 0.492 73 L N 1.074 122.192 121.223 -0.175 0.000 2.855 73 L HA 0.160 4.500 4.340 -0.000 0.000 0.245 73 L C 0.757 177.551 176.870 -0.127 0.000 1.276 73 L CA 0.236 54.992 54.840 -0.140 0.000 1.118 73 L CB -0.150 41.819 42.059 -0.150 0.000 1.444 73 L HN 0.161 nan 8.230 nan 0.000 0.440 74 A N -1.342 121.403 122.820 -0.126 0.000 2.584 74 A HA 0.071 4.391 4.320 -0.000 0.000 0.164 74 A C 0.611 178.131 177.584 -0.105 0.000 1.688 74 A CA -0.269 51.697 52.037 -0.118 0.000 1.136 74 A CB -0.484 18.448 19.000 -0.113 0.000 1.290 74 A HN 0.304 nan 8.150 nan 0.000 0.420 75 N N -0.226 118.413 118.700 -0.103 0.000 2.456 75 N HA 0.032 4.772 4.740 -0.000 0.000 0.297 75 N C -0.426 175.049 175.510 -0.059 0.000 1.441 75 N CA 0.498 53.501 53.050 -0.080 0.000 0.649 75 N CB -0.349 38.095 38.487 -0.071 0.000 0.983 75 N HN 1.809 nan 8.380 nan 0.000 0.488 76 A N 3.844 126.638 122.820 -0.044 0.000 2.590 76 A HA 0.583 4.903 4.320 -0.000 0.000 0.294 76 A C -2.958 174.639 177.584 0.023 0.000 1.046 76 A CA -0.916 51.112 52.037 -0.015 0.000 0.684 76 A CB 1.244 20.235 19.000 -0.015 0.000 1.279 76 A HN 0.248 nan 8.150 nan 0.000 0.415 77 P HA 0.375 nan 4.420 nan 0.000 0.262 77 P C -1.068 176.314 177.300 0.137 0.000 1.199 77 P CA 0.620 63.752 63.100 0.054 0.000 0.763 77 P CB -0.026 31.679 31.700 0.009 0.000 0.790 78 F N 5.455 125.382 119.950 -0.040 0.000 2.556 78 F HA 0.787 5.314 4.527 -0.000 0.000 0.327 78 F C -0.826 174.971 175.800 -0.004 0.000 1.059 78 F CA -1.306 56.676 58.000 -0.029 0.000 0.953 78 F CB 1.285 40.259 39.000 -0.044 0.000 1.227 78 F HN 0.159 nan 8.300 nan 0.000 0.478 79 I N 3.434 123.516 120.570 -0.814 0.000 2.739 79 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 79 I C -2.003 173.747 176.117 -0.611 0.000 1.558 79 I CA -0.458 60.516 61.300 -0.543 0.000 1.050 79 I CB 1.756 39.626 38.000 -0.217 0.000 1.432 79 I HN 0.616 nan 8.210 nan 0.000 0.432 80 K N 6.679 126.862 120.400 -0.362 0.000 2.221 80 K HA 0.904 5.224 4.320 -0.000 0.000 0.258 80 K C -1.530 175.043 176.600 -0.045 0.000 0.944 80 K CA -0.675 55.548 56.287 -0.108 0.000 0.823 80 K CB 1.664 34.205 32.500 0.068 0.000 1.113 80 K HN 0.542 nan 8.250 nan 0.000 0.431 81 V N 0.072 119.964 119.914 -0.036 0.000 2.841 81 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 81 V C -1.186 174.874 176.094 -0.057 0.000 1.090 81 V CA -0.926 61.352 62.300 -0.037 0.000 0.930 81 V CB 1.668 33.474 31.823 -0.029 0.000 1.014 81 V HN 0.923 nan 8.190 nan 0.000 0.425 82 E N 2.802 122.977 120.200 -0.041 0.000 2.191 82 E HA 0.744 5.094 4.350 -0.000 0.000 0.263 82 E C 0.226 176.801 176.600 -0.041 0.000 0.881 82 E CA -0.507 55.863 56.400 -0.049 0.000 0.757 82 E CB 1.933 31.614 29.700 -0.031 0.000 1.147 82 E HN 1.271 nan 8.360 nan 0.000 0.414 96 V N 1.433 121.347 119.914 0.001 0.000 3.212 96 V HA 0.095 4.215 4.120 -0.000 0.000 0.244 96 V C 0.892 176.995 176.094 0.014 0.000 1.151 96 V CA 1.016 63.318 62.300 0.003 0.000 1.119 96 V CB 0.034 31.854 31.823 -0.006 0.000 0.838 96 V HN 0.663 nan 8.190 nan 0.000 0.470 97 D N 1.209 121.618 120.400 0.015 0.000 2.347 97 D HA -0.058 4.582 4.640 -0.000 0.000 0.215 97 D C 2.015 178.329 176.300 0.024 0.000 0.976 97 D CA 1.345 55.359 54.000 0.024 0.000 0.884 97 D CB 0.097 40.910 40.800 0.020 0.000 0.915 97 D HN 0.590 nan 8.370 nan 0.000 0.526 98 S N -0.206 115.505 115.700 0.018 0.000 2.754 98 S HA 0.110 4.580 4.470 -0.000 0.000 0.223 98 S C 1.625 176.232 174.600 0.012 0.000 0.951 98 S CA -0.212 57.997 58.200 0.015 0.000 0.954 98 S CB -0.421 62.786 63.200 0.011 0.000 0.780 98 S HN 0.203 nan 8.310 nan 0.000 0.509 99 I N 0.046 120.628 120.570 0.021 0.000 3.462 99 I HA 0.119 4.289 4.170 -0.000 0.000 0.290 99 I C 1.569 177.698 176.117 0.021 0.000 1.236 99 I CA 0.257 61.571 61.300 0.022 0.000 1.418 99 I CB 0.034 38.061 38.000 0.046 0.000 1.102 99 I HN 0.304 nan 8.210 nan 0.000 0.441 100 I N 0.553 121.140 120.570 0.029 0.000 2.867 100 I HA -0.050 4.120 4.170 -0.000 0.000 0.265 100 I C 2.436 178.552 176.117 -0.002 0.000 1.162 100 I CA 0.984 62.295 61.300 0.019 0.000 1.471 100 I CB -0.786 37.237 38.000 0.038 0.000 1.123 100 I HN 0.196 nan 8.210 nan 0.000 0.440 101 R N 0.924 121.427 120.500 0.005 0.000 2.285 101 R HA -0.141 4.199 4.340 -0.000 0.000 0.213 101 R C 1.007 177.297 176.300 -0.016 0.000 1.068 101 R CA 1.117 57.217 56.100 0.000 0.000 1.004 101 R CB 0.157 30.468 30.300 0.018 0.000 0.873 101 R HN 0.238 nan 8.270 nan 0.000 0.467 102 D N -0.485 119.905 120.400 -0.018 0.000 2.388 102 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 102 D C 1.280 177.557 176.300 -0.039 0.000 1.035 102 D CA 0.217 54.202 54.000 -0.025 0.000 0.875 102 D CB 0.243 41.031 40.800 -0.019 0.000 0.984 102 D HN 0.125 nan 8.370 nan 0.000 0.508 103 L N 0.323 121.521 121.223 -0.042 0.000 2.313 103 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 103 L C 1.781 178.615 176.870 -0.061 0.000 1.119 103 L CA 1.395 56.207 54.840 -0.047 0.000 0.809 103 L CB -0.245 41.786 42.059 -0.047 0.000 0.933 103 L HN -0.124 nan 8.230 nan 0.000 0.449 104 T N -1.335 113.166 114.554 -0.089 0.000 2.976 104 T HA -0.051 4.299 4.350 -0.000 0.000 0.257 104 T C 1.116 175.690 174.700 -0.210 0.000 1.051 104 T CA 1.160 63.161 62.100 -0.165 0.000 1.141 104 T CB -0.093 68.646 68.868 -0.215 0.000 0.881 104 T HN 0.245 nan 8.240 nan 0.000 0.461 105 D N 0.814 121.128 120.400 -0.143 0.000 2.371 105 D HA 0.049 4.689 4.640 -0.000 0.000 0.221 105 D C 1.657 177.928 176.300 -0.049 0.000 0.986 105 D CA 0.372 54.317 54.000 -0.092 0.000 0.899 105 D CB 0.030 40.811 40.800 -0.031 0.000 0.902 105 D HN 0.233 nan 8.370 nan 0.000 0.530 106 S N -1.111 114.560 115.700 -0.048 0.000 2.578 106 S HA 0.360 4.830 4.470 -0.000 0.000 0.231 106 S C 1.424 176.013 174.600 -0.018 0.000 0.994 106 S CA 0.128 58.317 58.200 -0.017 0.000 0.956 106 S CB 0.254 63.453 63.200 -0.002 0.000 0.870 106 S HN 0.178 nan 8.310 nan 0.000 0.494 107 A N 0.883 123.676 122.820 -0.045 0.000 2.303 107 A HA 0.456 4.776 4.320 -0.000 0.000 0.217 107 A C 1.075 178.641 177.584 -0.030 0.000 1.205 107 A CA -0.028 51.986 52.037 -0.038 0.000 0.875 107 A CB -0.047 18.919 19.000 -0.057 0.000 0.910 107 A HN 0.496 nan 8.150 nan 0.000 0.501 108 M N 0.348 119.930 119.600 -0.030 0.000 3.057 108 M HA 0.245 4.725 4.480 -0.000 0.000 0.246 108 M C -0.068 176.236 176.300 0.008 0.000 1.289 108 M CA 0.618 55.919 55.300 0.001 0.000 1.161 108 M CB -0.933 31.682 32.600 0.024 0.000 1.302 108 M HN 0.319 nan 8.290 nan 0.000 0.483 109 K N -0.651 119.750 120.400 0.001 0.000 2.608 109 K HA 0.310 4.630 4.320 -0.000 0.000 0.209 109 K C 0.691 177.289 176.600 -0.003 0.000 1.369 109 K CA 0.034 56.322 56.287 0.002 0.000 1.029 109 K CB 1.370 33.871 32.500 0.003 0.000 1.139 109 K HN 0.235 nan 8.250 nan 0.000 0.623 110 L N 0.802 122.022 121.223 -0.005 0.000 3.184 110 L HA 0.238 4.578 4.340 -0.000 0.000 0.283 110 L C 0.607 177.474 176.870 -0.006 0.000 1.218 110 L CA -0.025 54.810 54.840 -0.009 0.000 1.028 110 L CB 1.349 43.401 42.059 -0.013 0.000 1.400 110 L HN -0.116 nan 8.230 nan 0.000 0.591 111 V N -1.400 118.514 119.914 0.000 0.000 3.309 111 V HA 0.134 4.254 4.120 -0.000 0.000 0.268 111 V C 1.152 177.252 176.094 0.010 0.000 1.631 111 V CA -0.004 62.300 62.300 0.006 0.000 1.018 111 V CB 1.101 32.931 31.823 0.011 0.000 0.841 111 V HN 0.300 nan 8.190 nan 0.000 0.418 112 R N 0.617 121.123 120.500 0.010 0.000 2.700 112 R HA 0.363 4.703 4.340 -0.000 0.000 0.399 112 R C 0.846 177.150 176.300 0.007 0.000 1.115 112 R CA 0.382 56.489 56.100 0.012 0.000 1.058 112 R CB 0.403 30.715 30.300 0.020 0.000 1.389 112 R HN 0.464 nan 8.270 nan 0.000 0.582 113 Q N -1.277 118.524 119.800 0.002 0.000 1.580 113 Q HA 0.017 4.357 4.340 -0.000 0.000 0.161 113 Q C 0.637 176.634 176.000 -0.006 0.000 0.694 113 Q CA -0.028 55.774 55.803 -0.002 0.000 0.719 113 Q CB 0.358 29.094 28.738 -0.003 0.000 1.184 113 Q HN 0.332 nan 8.270 nan 0.000 0.367 114 Q N 0.037 119.834 119.800 -0.006 0.000 2.350 114 Q HA 0.144 4.484 4.340 -0.000 0.000 0.225 114 Q C 0.028 176.023 176.000 -0.007 0.000 0.878 114 Q CA 0.398 56.195 55.803 -0.010 0.000 0.935 114 Q CB 0.798 29.528 28.738 -0.013 0.000 1.099 114 Q HN 0.268 nan 8.270 nan 0.000 0.527 115 E N -0.005 120.193 120.200 -0.003 0.000 2.887 115 E HA 0.192 4.542 4.350 -0.000 0.000 0.206 115 E C 0.468 177.068 176.600 0.001 0.000 0.983 115 E CA -0.043 56.356 56.400 -0.001 0.000 1.141 115 E CB 0.936 30.638 29.700 0.002 0.000 1.061 115 E HN 0.255 nan 8.360 nan 0.000 0.468 116 I N -0.322 120.248 120.570 -0.001 0.000 4.312 116 I HA 0.157 4.327 4.170 -0.000 0.000 0.324 116 I C 1.480 177.595 176.117 -0.002 0.000 1.298 116 I CA 0.395 61.695 61.300 0.000 0.000 1.231 116 I CB 0.720 38.721 38.000 0.001 0.000 1.152 116 I HN 0.085 nan 8.210 nan 0.000 0.421 117 A N -0.131 122.687 122.820 -0.004 0.000 2.382 117 A HA 0.152 4.472 4.320 -0.000 0.000 0.228 117 A C 1.899 179.479 177.584 -0.007 0.000 1.217 117 A CA -0.021 52.013 52.037 -0.006 0.000 0.923 117 A CB 0.160 19.155 19.000 -0.008 0.000 0.979 117 A HN 0.097 nan 8.150 nan 0.000 0.515 118 K N 0.566 120.962 120.400 -0.006 0.000 2.214 118 K HA 0.077 4.397 4.320 -0.000 0.000 0.210 118 K C 0.090 176.687 176.600 -0.004 0.000 1.036 118 K CA 0.402 56.685 56.287 -0.007 0.000 0.958 118 K CB -0.294 32.202 32.500 -0.008 0.000 0.973 118 K HN 0.289 nan 8.250 nan 0.000 0.466 119 N N 2.198 120.897 118.700 -0.003 0.000 3.243 119 N HA 0.001 4.741 4.740 -0.000 0.000 0.310 119 N C -0.617 174.893 175.510 -0.001 0.000 1.313 119 N CA 0.081 53.131 53.050 -0.001 0.000 1.204 119 N CB -0.025 38.463 38.487 0.001 0.000 1.483 119 N HN 0.254 nan 8.380 nan 0.000 0.553 234 L N 0.255 121.480 121.223 0.003 0.000 4.988 234 L HA -0.312 4.028 4.340 -0.000 0.000 0.439 234 L C 0.638 177.511 176.870 0.005 0.000 1.080 234 L CA 1.771 56.613 54.840 0.004 0.000 1.018 234 L CB -1.643 40.419 42.059 0.004 0.000 1.945 234 L HN 0.880 nan 8.230 nan 0.000 0.782 235 I N -0.302 120.271 120.570 0.004 0.000 2.811 235 I HA -0.410 3.760 4.170 -0.000 0.000 0.177 235 I C 1.405 177.525 176.117 0.005 0.000 0.903 235 I CA 1.870 63.173 61.300 0.004 0.000 1.250 235 I CB -0.576 37.425 38.000 0.002 0.000 0.979 235 I HN 0.603 nan 8.210 nan 0.000 0.372 236 N N 0.985 119.687 118.700 0.003 0.000 2.584 236 N HA -0.158 4.582 4.740 -0.000 0.000 0.291 236 N C -2.164 173.349 175.510 0.005 0.000 1.203 236 N CA -0.352 52.700 53.050 0.003 0.000 0.735 236 N CB -0.418 38.072 38.487 0.005 0.000 0.936 236 N HN 0.307 nan 8.380 nan 0.000 0.549 237 P HA -0.146 nan 4.420 nan 0.000 0.219 237 P C 0.771 178.073 177.300 0.004 0.000 1.150 237 P CA 0.904 64.005 63.100 0.001 0.000 0.814 237 P CB 0.219 31.911 31.700 -0.013 0.000 0.787 238 E N -0.438 119.762 120.200 0.000 0.000 2.515 238 E HA -0.157 4.193 4.350 -0.000 0.000 0.201 238 E C 1.457 178.064 176.600 0.011 0.000 1.071 238 E CA 0.770 57.172 56.400 0.003 0.000 0.880 238 E CB -0.175 29.526 29.700 0.001 0.000 0.828 238 E HN 0.340 nan 8.360 nan 0.000 0.540 239 E N -0.013 120.194 120.200 0.012 0.000 2.251 239 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 239 E C 1.246 177.859 176.600 0.021 0.000 0.964 239 E CA 0.243 56.652 56.400 0.015 0.000 0.868 239 E CB 0.223 29.930 29.700 0.011 0.000 0.828 239 E HN 0.069 nan 8.360 nan 0.000 0.481 240 L N 0.456 121.695 121.223 0.027 0.000 2.607 240 L HA 0.189 4.529 4.340 -0.000 0.000 0.228 240 L C 1.523 178.427 176.870 0.058 0.000 1.123 240 L CA 0.514 55.377 54.840 0.038 0.000 0.890 240 L CB 0.105 42.188 42.059 0.040 0.000 1.103 240 L HN -0.097 nan 8.230 nan 0.000 0.468 241 K N -0.073 120.360 120.400 0.055 0.000 2.486 241 K HA -0.016 4.304 4.320 -0.000 0.000 0.194 241 K C 1.251 177.889 176.600 0.064 0.000 1.033 241 K CA 0.445 56.778 56.287 0.076 0.000 1.004 241 K CB 0.387 32.916 32.500 0.049 0.000 0.798 241 K HN 0.193 nan 8.250 nan 0.000 0.495 242 Q N 0.014 119.842 119.800 0.046 0.000 2.127 242 Q HA 0.085 4.425 4.340 -0.000 0.000 0.222 242 Q C 1.011 177.031 176.000 0.033 0.000 0.794 242 Q CA 0.317 56.143 55.803 0.038 0.000 1.010 242 Q CB 0.692 29.448 28.738 0.030 0.000 1.170 242 Q HN -0.131 nan 8.270 nan 0.000 0.479 243 K N -1.365 119.055 120.400 0.034 0.000 2.399 243 K HA 0.430 4.750 4.320 -0.000 0.000 0.196 243 K C 1.240 177.855 176.600 0.025 0.000 1.103 243 K CA 0.965 57.267 56.287 0.026 0.000 0.986 243 K CB 0.269 32.783 32.500 0.023 0.000 0.952 243 K HN 0.134 nan 8.250 nan 0.000 0.541 244 A N 0.352 123.192 122.820 0.033 0.000 1.924 244 A HA 0.162 4.482 4.320 -0.000 0.000 0.211 244 A C 1.988 179.579 177.584 0.013 0.000 1.198 244 A CA 0.606 52.657 52.037 0.022 0.000 0.657 244 A CB -0.380 18.643 19.000 0.037 0.000 0.852 244 A HN 0.194 nan 8.150 nan 0.000 0.454 245 I N 0.162 120.749 120.570 0.028 0.000 2.113 245 I HA -0.256 3.914 4.170 -0.000 0.000 0.238 245 I C 1.877 178.011 176.117 0.028 0.000 1.070 245 I CA 1.827 63.143 61.300 0.027 0.000 1.332 245 I CB -0.547 37.480 38.000 0.044 0.000 1.044 245 I HN 0.255 nan 8.210 nan 0.000 0.402 246 D N 0.965 121.384 120.400 0.032 0.000 2.254 246 D HA -0.222 4.418 4.640 -0.000 0.000 0.201 246 D C 2.014 178.331 176.300 0.027 0.000 0.998 246 D CA 1.499 55.518 54.000 0.032 0.000 0.885 246 D CB -0.084 40.733 40.800 0.028 0.000 0.915 246 D HN 0.426 nan 8.370 nan 0.000 0.460 247 A N -0.051 122.780 122.820 0.019 0.000 1.821 247 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 247 A C 2.464 180.054 177.584 0.010 0.000 1.214 247 A CA 1.322 53.366 52.037 0.011 0.000 0.608 247 A CB -1.005 17.997 19.000 0.003 0.000 0.862 247 A HN 0.091 nan 8.150 nan 0.000 0.448 248 V N 0.676 120.591 119.914 0.001 0.000 2.233 248 V HA -0.385 3.735 4.120 -0.000 0.000 0.252 248 V C 2.402 178.502 176.094 0.010 0.000 1.063 248 V CA 2.645 64.942 62.300 -0.006 0.000 1.032 248 V CB -1.213 30.600 31.823 -0.017 0.000 0.645 248 V HN 0.689 nan 8.190 nan 0.000 0.446 249 E N -0.819 119.401 120.200 0.033 0.000 2.273 249 E HA -0.309 4.041 4.350 -0.000 0.000 0.198 249 E C 2.108 178.764 176.600 0.093 0.000 1.002 249 E CA 1.498 57.942 56.400 0.072 0.000 0.828 249 E CB -0.058 29.699 29.700 0.094 0.000 0.747 249 E HN 0.643 nan 8.360 nan 0.000 0.491 250 Q N 0.539 120.371 119.800 0.054 0.000 2.389 250 Q HA 0.060 4.400 4.340 -0.000 0.000 0.198 250 Q C -0.022 175.998 176.000 0.034 0.000 0.967 250 Q CA 0.663 56.493 55.803 0.044 0.000 0.863 250 Q CB 0.557 29.313 28.738 0.030 0.000 0.987 250 Q HN -0.021 nan 8.270 nan 0.000 0.557 251 N N 1.155 119.866 118.700 0.017 0.000 2.558 251 N HA 0.464 5.204 4.740 -0.000 0.000 0.233 251 N C -1.071 174.436 175.510 -0.006 0.000 1.038 251 N CA 0.355 53.408 53.050 0.006 0.000 0.934 251 N CB 1.141 39.627 38.487 -0.002 0.000 1.175 251 N HN 0.339 nan 8.380 nan 0.000 0.512 252 G N 1.724 110.511 108.800 -0.022 0.000 2.719 252 G HA2 0.504 4.464 3.960 -0.000 0.000 0.284 252 G HA3 0.504 4.464 3.960 -0.000 0.000 0.284 252 G C -0.706 174.142 174.900 -0.086 0.000 1.488 252 G CA -0.422 44.643 45.100 -0.058 0.000 1.139 252 G HN 0.400 nan 8.290 nan 0.000 0.552 253 I N 2.910 123.478 120.570 -0.004 0.000 2.390 253 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 253 I C -0.353 175.796 176.117 0.053 0.000 1.016 253 I CA -0.941 60.400 61.300 0.068 0.000 1.151 253 I CB 1.972 40.117 38.000 0.241 0.000 1.293 253 I HN 0.076 nan 8.210 nan 0.000 0.458 254 V N 6.533 126.398 119.914 -0.081 0.000 2.370 254 V HA 0.305 4.425 4.120 -0.000 0.000 0.279 254 V C -0.461 175.746 176.094 0.189 0.000 1.029 254 V CA -0.560 61.726 62.300 -0.023 0.000 0.870 254 V CB 1.410 33.205 31.823 -0.046 0.000 0.984 254 V HN 0.403 nan 8.190 nan 0.000 0.451 255 F N 6.358 126.257 119.950 -0.085 0.000 2.411 255 F HA 0.631 5.158 4.527 -0.000 0.000 0.352 255 F C -0.042 175.762 175.800 0.007 0.000 1.123 255 F CA -1.236 56.765 58.000 0.002 0.000 1.044 255 F CB 1.111 40.095 39.000 -0.027 0.000 1.135 255 F HN 0.363 nan 8.300 nan 0.000 0.461 256 I N 5.498 125.836 120.570 -0.387 0.000 2.347 256 I HA 0.166 4.336 4.170 -0.000 0.000 0.283 256 I C -0.542 175.236 176.117 -0.565 0.000 1.058 256 I CA -0.637 60.460 61.300 -0.339 0.000 1.202 256 I CB 0.661 38.575 38.000 -0.144 0.000 1.386 256 I HN 0.464 nan 8.210 nan 0.000 0.475 257 D N 6.412 126.508 120.400 -0.507 0.000 2.302 257 D HA 0.076 4.716 4.640 -0.000 0.000 0.248 257 D C 0.011 176.212 176.300 -0.164 0.000 1.094 257 D CA 0.448 54.231 54.000 -0.362 0.000 0.897 257 D CB 0.770 41.493 40.800 -0.129 0.000 1.200 257 D HN 0.334 nan 8.370 nan 0.000 0.429 258 E N 2.311 122.450 120.200 -0.102 0.000 2.560 258 E HA -0.220 4.130 4.350 -0.000 0.000 0.158 258 E C 0.236 176.783 176.600 -0.089 0.000 1.709 258 E CA 0.272 56.629 56.400 -0.072 0.000 0.653 258 E CB -1.156 28.509 29.700 -0.057 0.000 1.090 258 E HN 0.645 nan 8.360 nan 0.000 0.355 259 I N 0.762 121.291 120.570 -0.067 0.000 3.854 259 I HA -0.099 4.071 4.170 -0.000 0.000 0.312 259 I C 1.769 177.809 176.117 -0.127 0.000 1.273 259 I CA 0.504 61.773 61.300 -0.052 0.000 1.298 259 I CB 0.262 38.279 38.000 0.029 0.000 1.071 259 I HN 0.201 nan 8.210 nan 0.000 0.428 260 D N 0.832 121.041 120.400 -0.318 0.000 2.350 260 D HA -0.195 4.445 4.640 -0.000 0.000 0.216 260 D C 1.145 177.218 176.300 -0.377 0.000 0.968 260 D CA 0.530 54.097 54.000 -0.722 0.000 0.894 260 D CB -0.273 39.753 40.800 -1.290 0.000 0.909 260 D HN 0.221 nan 8.370 nan 0.000 0.520 261 K N 0.866 121.131 120.400 -0.226 0.000 2.569 261 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 261 K C 1.140 177.673 176.600 -0.112 0.000 1.026 261 K CA 0.050 56.249 56.287 -0.147 0.000 1.093 261 K CB -0.019 32.419 32.500 -0.104 0.000 0.849 261 K HN 0.574 nan 8.250 nan 0.000 0.509 262 I N -3.126 117.375 120.570 -0.116 0.000 2.913 262 I HA 0.266 4.436 4.170 -0.000 0.000 0.334 262 I C -0.526 175.550 176.117 -0.068 0.000 1.449 262 I CA -0.696 60.557 61.300 -0.078 0.000 0.867 262 I CB 0.068 38.032 38.000 -0.060 0.000 1.918 262 I HN -0.271 nan 8.210 nan 0.000 0.556 263 C N 1.324 120.574 119.300 -0.083 0.000 2.505 263 C HA 0.485 4.945 4.460 -0.000 0.000 0.358 263 C C 0.438 175.402 174.990 -0.043 0.000 1.226 263 C CA -0.729 58.254 59.018 -0.058 0.000 1.900 263 C CB 2.052 29.746 27.740 -0.077 0.000 2.306 263 C HN 0.590 nan 8.230 nan 0.000 0.512 264 K N 1.951 122.336 120.400 -0.025 0.000 2.336 264 K HA 0.322 4.642 4.320 -0.000 0.000 0.290 264 K C -0.263 176.325 176.600 -0.021 0.000 1.067 264 K CA 0.301 56.577 56.287 -0.020 0.000 0.962 264 K CB 0.025 32.519 32.500 -0.010 0.000 1.008 264 K HN 0.689 nan 8.250 nan 0.000 0.467 270 G N 1.863 110.652 108.800 -0.019 0.000 4.000 270 G HA2 0.583 4.543 3.960 -0.000 0.000 0.260 270 G HA3 0.583 4.543 3.960 -0.000 0.000 0.260 270 G C 0.526 175.418 174.900 -0.014 0.000 1.047 270 G CA 0.531 45.622 45.100 -0.015 0.000 0.860 270 G HN 1.014 nan 8.290 nan 0.000 0.464 271 A N 0.663 123.474 122.820 -0.015 0.000 1.876 271 A HA 0.512 4.832 4.320 -0.000 0.000 0.193 271 A C 0.297 177.873 177.584 -0.013 0.000 1.883 271 A CA 0.942 52.971 52.037 -0.013 0.000 1.052 271 A CB 0.244 19.236 19.000 -0.013 0.000 1.049 271 A HN 0.320 nan 8.150 nan 0.000 0.615 272 D N -1.064 119.327 120.400 -0.015 0.000 2.269 272 D HA 0.499 5.139 4.640 -0.000 0.000 0.244 272 D C -0.709 175.581 176.300 -0.017 0.000 0.992 272 D CA -0.588 53.403 54.000 -0.015 0.000 0.894 272 D CB 1.959 42.750 40.800 -0.015 0.000 1.248 272 D HN 0.066 nan 8.370 nan 0.000 0.468 273 V N 1.739 121.643 119.914 -0.016 0.000 2.361 273 V HA 0.204 4.324 4.120 -0.000 0.000 0.252 273 V C 0.784 176.867 176.094 -0.018 0.000 0.986 273 V CA -0.052 62.237 62.300 -0.018 0.000 1.033 273 V CB -0.009 31.805 31.823 -0.016 0.000 1.282 273 V HN 0.770 nan 8.190 nan 0.000 0.514 274 S N 0.811 116.500 115.700 -0.019 0.000 2.524 274 S HA 0.126 4.596 4.470 -0.000 0.000 0.215 274 S C 1.550 176.136 174.600 -0.022 0.000 0.986 274 S CA -0.293 57.896 58.200 -0.019 0.000 0.911 274 S CB -0.011 63.179 63.200 -0.017 0.000 0.805 274 S HN 0.591 nan 8.310 nan 0.000 0.501 275 R N 1.222 121.707 120.500 -0.026 0.000 2.280 275 R HA 0.170 4.510 4.340 -0.000 0.000 0.207 275 R C 1.817 178.099 176.300 -0.031 0.000 1.043 275 R CA 1.037 57.119 56.100 -0.031 0.000 1.006 275 R CB -0.123 30.154 30.300 -0.038 0.000 0.885 275 R HN 0.547 nan 8.270 nan 0.000 0.467 276 E N 0.041 120.225 120.200 -0.026 0.000 2.479 276 E HA 0.013 4.362 4.350 -0.000 0.000 0.193 276 E C 1.409 177.995 176.600 -0.023 0.000 1.049 276 E CA 0.018 56.404 56.400 -0.024 0.000 0.870 276 E CB 0.375 30.063 29.700 -0.020 0.000 0.944 276 E HN 0.403 nan 8.360 nan 0.000 0.492 277 G N -0.186 108.600 108.800 -0.023 0.000 2.510 277 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.212 277 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.212 277 G C 1.469 176.355 174.900 -0.025 0.000 1.151 277 G CA 0.019 45.106 45.100 -0.022 0.000 0.817 277 G HN 0.159 nan 8.290 nan 0.000 0.534 278 V N 0.589 120.487 119.914 -0.027 0.000 2.427 278 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 278 V C 2.666 178.738 176.094 -0.037 0.000 1.051 278 V CA 2.040 64.322 62.300 -0.030 0.000 1.048 278 V CB -0.208 31.596 31.823 -0.032 0.000 0.666 278 V HN 0.435 nan 8.190 nan 0.000 0.456 279 Q N -0.814 118.964 119.800 -0.036 0.000 2.437 279 Q HA -0.182 4.158 4.340 -0.000 0.000 0.210 279 Q C 2.182 178.156 176.000 -0.043 0.000 0.972 279 Q CA 0.998 56.776 55.803 -0.040 0.000 0.903 279 Q CB 0.142 28.861 28.738 -0.031 0.000 0.967 279 Q HN 0.376 nan 8.270 nan 0.000 0.486 280 R N -0.172 120.306 120.500 -0.037 0.000 2.175 280 R HA 0.029 4.369 4.340 -0.000 0.000 0.202 280 R C 1.112 177.390 176.300 -0.037 0.000 1.018 280 R CA 1.013 57.092 56.100 -0.035 0.000 1.029 280 R CB 0.360 30.645 30.300 -0.026 0.000 0.959 280 R HN 0.241 nan 8.270 nan 0.000 0.480 281 D N -0.260 120.119 120.400 -0.035 0.000 2.317 281 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 281 D C 0.772 177.047 176.300 -0.041 0.000 0.966 281 D CA 0.565 54.546 54.000 -0.031 0.000 0.876 281 D CB 0.312 41.098 40.800 -0.023 0.000 0.927 281 D HN 0.080 nan 8.370 nan 0.000 0.519 282 L N 0.904 122.093 121.223 -0.056 0.000 2.653 282 L HA 0.102 4.442 4.340 -0.000 0.000 0.232 282 L C 1.358 178.152 176.870 -0.126 0.000 1.169 282 L CA 0.241 55.031 54.840 -0.083 0.000 0.951 282 L CB 0.169 42.178 42.059 -0.082 0.000 1.181 282 L HN -0.120 nan 8.230 nan 0.000 0.460 283 L N -0.172 120.993 121.223 -0.098 0.000 2.200 283 L HA 0.246 4.586 4.340 -0.000 0.000 0.200 283 L C -0.733 176.073 176.870 -0.106 0.000 1.072 283 L CA 1.105 55.879 54.840 -0.109 0.000 0.787 283 L CB -1.003 41.013 42.059 -0.072 0.000 0.957 283 L HN 0.080 nan 8.230 nan 0.000 0.459 284 P HA -0.137 nan 4.420 nan 0.000 0.221 284 P C 1.562 178.834 177.300 -0.046 0.000 1.145 284 P CA 1.199 64.271 63.100 -0.047 0.000 0.795 284 P CB 0.126 31.812 31.700 -0.024 0.000 0.775 285 L N -0.860 120.317 121.223 -0.077 0.000 2.049 285 L HA -0.095 4.245 4.340 -0.000 0.000 0.203 285 L C 2.407 179.162 176.870 -0.190 0.000 1.074 285 L CA 1.510 56.326 54.840 -0.039 0.000 0.749 285 L CB -1.764 40.289 42.059 -0.009 0.000 0.907 285 L HN -0.098 nan 8.230 nan 0.000 0.439 286 V N -3.616 115.945 119.914 -0.590 0.000 2.913 286 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 286 V C 1.923 177.892 176.094 -0.209 0.000 1.098 286 V CA 1.283 63.124 62.300 -0.764 0.000 1.121 286 V CB -0.715 30.698 31.823 -0.683 0.000 0.714 286 V HN 0.491 nan 8.190 nan 0.000 0.487 287 E N 1.556 121.679 120.200 -0.128 0.000 2.035 287 E HA 0.432 4.782 4.350 -0.000 0.000 0.191 287 E C 1.189 177.778 176.600 -0.019 0.000 0.966 287 E CA 0.850 57.216 56.400 -0.057 0.000 0.823 287 E CB 0.079 29.746 29.700 -0.055 0.000 0.791 287 E HN 0.716 nan 8.360 nan 0.000 0.459 288 G N 0.857 109.651 108.800 -0.010 0.000 1.968 288 G HA2 0.165 4.125 3.960 -0.000 0.000 0.183 288 G HA3 0.165 4.125 3.960 -0.000 0.000 0.183 288 G C -0.970 173.928 174.900 -0.004 0.000 1.665 288 G CA -0.078 45.018 45.100 -0.006 0.000 1.015 288 G HN 0.163 nan 8.290 nan 0.000 0.624 289 S N -0.182 115.527 115.700 0.015 0.000 2.911 289 S HA 0.911 5.381 4.470 -0.000 0.000 0.319 289 S C -0.341 174.274 174.600 0.024 0.000 1.154 289 S CA -0.014 58.195 58.200 0.015 0.000 0.857 289 S CB 1.808 65.017 63.200 0.015 0.000 1.279 289 S HN 0.862 nan 8.310 nan 0.000 0.593 290 T N 1.818 116.387 114.554 0.025 0.000 3.064 290 T HA 0.420 4.770 4.350 -0.000 0.000 0.367 290 T C -0.883 173.835 174.700 0.031 0.000 1.202 290 T CA -0.324 61.794 62.100 0.030 0.000 1.133 290 T CB 0.678 69.563 68.868 0.027 0.000 1.074 290 T HN 0.412 nan 8.240 nan 0.000 0.519 291 V N 3.678 123.613 119.914 0.036 0.000 2.572 291 V HA 0.246 4.366 4.120 -0.000 0.000 0.291 291 V C 0.922 177.037 176.094 0.035 0.000 1.039 291 V CA -0.483 61.838 62.300 0.035 0.000 1.055 291 V CB 0.884 32.731 31.823 0.040 0.000 0.969 291 V HN 0.959 nan 8.190 nan 0.000 0.482 292 S N 2.844 118.564 115.700 0.033 0.000 2.464 292 S HA 0.437 4.907 4.470 -0.000 0.000 0.313 292 S C 0.151 174.777 174.600 0.044 0.000 1.078 292 S CA -0.510 57.712 58.200 0.037 0.000 1.096 292 S CB 0.488 63.706 63.200 0.030 0.000 1.032 292 S HN 0.930 nan 8.310 nan 0.000 0.498 293 T N -0.367 114.222 114.554 0.058 0.000 2.849 293 T HA 0.404 4.754 4.350 -0.000 0.000 0.276 293 T C 0.882 175.650 174.700 0.112 0.000 0.971 293 T CA -1.009 61.139 62.100 0.081 0.000 0.949 293 T CB 0.595 69.510 68.868 0.078 0.000 1.093 293 T HN 0.645 nan 8.240 nan 0.000 0.545 294 K N -0.675 119.828 120.400 0.173 0.000 2.551 294 K HA 0.066 4.386 4.320 -0.000 0.000 0.192 294 K C 0.361 177.005 176.600 0.074 0.000 1.027 294 K CA 0.571 56.932 56.287 0.124 0.000 1.059 294 K CB -0.316 32.243 32.500 0.098 0.000 0.831 294 K HN 0.624 nan 8.250 nan 0.000 0.508 295 H N -0.072 119.004 119.070 0.011 0.000 2.893 295 H HA 0.319 4.875 4.556 -0.000 0.000 0.270 295 H C 0.498 175.834 175.328 0.013 0.000 1.095 295 H CA 0.315 56.370 56.048 0.012 0.000 1.186 295 H CB 1.606 31.375 29.762 0.012 0.000 1.562 295 H HN 0.470 nan 8.280 nan 0.000 0.536 296 G N 0.110 108.982 108.800 0.121 0.000 2.343 296 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.465 296 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.465 296 G C -1.082 173.856 174.900 0.064 0.000 1.282 296 G CA -1.021 44.124 45.100 0.075 0.000 0.996 296 G HN -0.025 nan 8.290 nan 0.000 0.521 297 M N 1.169 120.798 119.600 0.049 0.000 2.383 297 M HA 0.360 4.840 4.480 -0.000 0.000 0.337 297 M C 0.533 176.859 176.300 0.045 0.000 1.422 297 M CA -0.445 54.880 55.300 0.043 0.000 1.333 297 M CB -0.076 32.545 32.600 0.036 0.000 1.488 297 M HN 0.741 nan 8.290 nan 0.000 0.454 298 V N 5.278 125.218 119.914 0.044 0.000 2.364 298 V HA 0.281 4.401 4.120 -0.000 0.000 0.272 298 V C 0.359 176.478 176.094 0.042 0.000 1.036 298 V CA -0.546 61.778 62.300 0.041 0.000 0.880 298 V CB 0.941 32.782 31.823 0.030 0.000 0.991 298 V HN 0.850 nan 8.190 nan 0.000 0.460 299 K N 3.572 124.001 120.400 0.048 0.000 2.180 299 K HA 0.325 4.645 4.320 -0.000 0.000 0.251 299 K C 1.018 177.644 176.600 0.044 0.000 1.014 299 K CA 0.530 56.843 56.287 0.044 0.000 0.913 299 K CB 1.176 33.708 32.500 0.053 0.000 1.008 299 K HN 0.898 nan 8.250 nan 0.000 0.490 300 T N -2.519 112.056 114.554 0.036 0.000 2.966 300 T HA 0.065 4.415 4.350 -0.000 0.000 0.254 300 T C 0.830 175.551 174.700 0.034 0.000 0.961 300 T CA 0.091 62.230 62.100 0.064 0.000 0.915 300 T CB -0.071 68.883 68.868 0.145 0.000 1.186 300 T HN 0.579 nan 8.240 nan 0.000 0.505 301 D N 1.954 122.306 120.400 -0.080 0.000 2.286 301 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 301 D C 1.431 177.538 176.300 -0.321 0.000 1.012 301 D CA 1.650 55.501 54.000 -0.249 0.000 0.901 301 D CB -0.194 40.322 40.800 -0.473 0.000 0.903 301 D HN 0.595 nan 8.370 nan 0.000 0.451 302 H N -1.118 117.995 119.070 0.071 0.000 2.652 302 H HA 0.259 4.815 4.556 -0.000 0.000 0.274 302 H C 0.655 175.993 175.328 0.017 0.000 1.021 302 H CA -0.252 55.826 56.048 0.051 0.000 1.187 302 H CB 0.361 30.148 29.762 0.042 0.000 1.505 302 H HN 0.182 nan 8.280 nan 0.000 0.530 303 I N 2.101 122.695 120.570 0.041 0.000 2.836 303 I HA -0.088 4.082 4.170 -0.000 0.000 0.285 303 I C 0.520 176.519 176.117 -0.197 0.000 1.174 303 I CA 0.113 61.317 61.300 -0.159 0.000 1.405 303 I CB 1.075 38.822 38.000 -0.422 0.000 1.385 303 I HN 0.005 nan 8.210 nan 0.000 0.594 304 L N 6.652 127.736 121.223 -0.232 0.000 2.276 304 L HA 0.458 4.798 4.340 -0.000 0.000 0.286 304 L C -1.143 175.637 176.870 -0.149 0.000 1.024 304 L CA -0.185 54.608 54.840 -0.079 0.000 0.826 304 L CB 0.494 42.560 42.059 0.012 0.000 1.211 304 L HN 0.373 nan 8.230 nan 0.000 0.422 305 F N 5.646 125.649 119.950 0.089 0.000 2.404 305 F HA 0.526 5.053 4.527 -0.000 0.000 0.339 305 F C 0.476 176.348 175.800 0.121 0.000 1.105 305 F CA -0.540 57.518 58.000 0.096 0.000 1.087 305 F CB 1.449 40.482 39.000 0.055 0.000 1.143 305 F HN 0.252 nan 8.300 nan 0.000 0.491 306 I N 2.811 123.598 120.570 0.362 0.000 2.468 306 I HA 0.559 4.729 4.170 -0.000 0.000 0.285 306 I C -0.726 175.525 176.117 0.223 0.000 1.039 306 I CA -0.747 60.756 61.300 0.338 0.000 1.074 306 I CB 1.690 39.973 38.000 0.471 0.000 1.228 306 I HN 0.681 nan 8.210 nan 0.000 0.436 307 A N 4.626 127.501 122.820 0.091 0.000 2.330 307 A HA 0.823 5.143 4.320 -0.000 0.000 0.327 307 A C -0.142 177.412 177.584 -0.051 0.000 1.155 307 A CA -0.469 51.522 52.037 -0.077 0.000 0.803 307 A CB 1.360 20.353 19.000 -0.013 0.000 1.208 307 A HN 0.706 nan 8.150 nan 0.000 0.477 308 S N 1.133 116.723 115.700 -0.183 0.000 2.621 308 S HA 0.942 5.412 4.470 -0.000 0.000 0.302 308 S C -0.064 174.593 174.600 0.096 0.000 1.093 308 S CA -0.125 58.074 58.200 -0.002 0.000 1.017 308 S CB 1.833 65.039 63.200 0.010 0.000 1.077 308 S HN 2.117 nan 8.310 nan 0.000 0.517 309 G N -0.757 108.176 108.800 0.222 0.000 2.702 309 G HA2 0.626 4.586 3.960 -0.000 0.000 0.296 309 G HA3 0.626 4.586 3.960 -0.000 0.000 0.296 309 G C 0.202 175.308 174.900 0.342 0.000 1.463 309 G CA -0.228 45.062 45.100 0.316 0.000 0.890 309 G HN 1.079 nan 8.290 nan 0.000 0.534 310 A N 0.767 123.687 122.820 0.166 0.000 1.898 310 A HA 0.447 4.767 4.320 -0.000 0.000 0.214 310 A C 1.158 178.883 177.584 0.235 0.000 1.183 310 A CA 1.070 53.192 52.037 0.142 0.000 0.622 310 A CB -0.692 18.335 19.000 0.046 0.000 0.824 310 A HN 1.527 nan 8.150 nan 0.000 0.444 311 F N -0.377 119.576 119.950 0.006 0.000 2.866 311 F HA -0.299 4.228 4.527 -0.000 0.000 0.254 311 F C 1.552 177.357 175.800 0.007 0.000 1.009 311 F CA 1.115 59.118 58.000 0.005 0.000 0.907 311 F CB -1.492 37.511 39.000 0.006 0.000 0.859 311 F HN 0.656 nan 8.300 nan 0.000 0.842 312 Q N -1.131 118.713 119.800 0.073 0.000 2.423 312 Q HA 0.106 4.446 4.340 -0.000 0.000 0.231 312 Q C 1.826 177.843 176.000 0.028 0.000 0.894 312 Q CA 1.012 56.849 55.803 0.057 0.000 0.938 312 Q CB -0.135 28.624 28.738 0.035 0.000 1.079 312 Q HN 0.507 nan 8.270 nan 0.000 0.552 313 V N -1.090 118.817 119.914 -0.011 0.000 2.492 313 V HA 0.383 4.503 4.120 -0.000 0.000 0.241 313 V C 1.304 177.389 176.094 -0.014 0.000 1.041 313 V CA 0.438 62.725 62.300 -0.021 0.000 1.057 313 V CB -0.504 31.289 31.823 -0.049 0.000 0.711 313 V HN 0.338 nan 8.190 nan 0.000 0.468 314 A N 0.716 123.508 122.820 -0.047 0.000 2.298 314 A HA 0.845 5.165 4.320 -0.000 0.000 0.302 314 A C 0.163 177.841 177.584 0.156 0.000 1.177 314 A CA -0.852 51.181 52.037 -0.007 0.000 0.912 314 A CB 0.832 19.762 19.000 -0.117 0.000 1.331 314 A HN 0.569 nan 8.150 nan 0.000 0.504 315 R N -1.160 119.484 120.500 0.240 0.000 2.837 315 R HA 0.393 4.733 4.340 -0.000 0.000 0.271 315 R C -2.304 174.246 176.300 0.417 0.000 0.993 315 R CA -1.726 54.568 56.100 0.324 0.000 0.931 315 R CB 1.347 31.731 30.300 0.139 0.000 1.206 315 R HN 0.332 nan 8.270 nan 0.000 0.474 316 P HA -0.209 nan 4.420 nan 0.000 0.216 316 P C 0.856 178.212 177.300 0.092 0.000 1.150 316 P CA 1.503 64.595 63.100 -0.014 0.000 0.843 316 P CB 0.183 31.721 31.700 -0.270 0.000 0.787 317 S N -1.844 113.894 115.700 0.062 0.000 2.595 317 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 317 S C 1.108 175.745 174.600 0.061 0.000 0.974 317 S CA 0.854 59.081 58.200 0.046 0.000 0.942 317 S CB -0.932 62.284 63.200 0.027 0.000 0.766 317 S HN 0.087 nan 8.310 nan 0.000 0.536 318 D N 1.194 121.654 120.400 0.100 0.000 2.319 318 D HA 0.311 4.951 4.640 -0.000 0.000 0.230 318 D C -0.080 176.257 176.300 0.062 0.000 1.094 318 D CA 0.126 54.169 54.000 0.072 0.000 0.856 318 D CB -0.003 40.839 40.800 0.069 0.000 0.915 318 D HN 0.439 nan 8.370 nan 0.000 0.517 319 L N 1.123 122.391 121.223 0.074 0.000 2.322 319 L HA 0.396 4.736 4.340 -0.000 0.000 0.279 319 L C 0.699 177.584 176.870 0.024 0.000 1.036 319 L CA -1.263 53.609 54.840 0.053 0.000 0.807 319 L CB 1.775 43.881 42.059 0.077 0.000 1.226 319 L HN -0.026 nan 8.230 nan 0.000 0.433 320 I N -0.061 120.514 120.570 0.008 0.000 2.906 320 I HA -0.033 4.137 4.170 -0.000 0.000 0.301 320 I C -1.718 174.397 176.117 -0.003 0.000 1.221 320 I CA -1.094 60.205 61.300 -0.002 0.000 1.435 320 I CB -0.080 37.914 38.000 -0.011 0.000 1.345 320 I HN 0.471 nan 8.210 nan 0.000 0.558 321 P HA -0.179 nan 4.420 nan 0.000 0.218 321 P C 0.440 177.733 177.300 -0.011 0.000 1.146 321 P CA 1.490 64.587 63.100 -0.005 0.000 0.813 321 P CB 0.028 31.725 31.700 -0.004 0.000 0.778 322 E N -0.943 119.248 120.200 -0.014 0.000 2.322 322 E HA 0.141 4.491 4.350 -0.000 0.000 0.195 322 E C 0.948 177.531 176.600 -0.029 0.000 1.198 322 E CA 0.089 56.477 56.400 -0.020 0.000 1.132 322 E CB -0.498 29.190 29.700 -0.020 0.000 1.213 322 E HN 0.279 nan 8.360 nan 0.000 0.450 323 L N -1.388 119.819 121.223 -0.027 0.000 4.914 323 L HA 0.006 4.346 4.340 -0.000 0.000 0.494 323 L C 1.115 177.969 176.870 -0.026 0.000 0.929 323 L CA 0.182 55.000 54.840 -0.037 0.000 1.912 323 L CB 0.350 42.382 42.059 -0.046 0.000 1.710 323 L HN -0.056 nan 8.230 nan 0.000 0.601 324 Q N -0.246 119.544 119.800 -0.016 0.000 2.302 324 Q HA 0.145 4.485 4.340 -0.000 0.000 0.202 324 Q C 1.607 177.598 176.000 -0.014 0.000 0.936 324 Q CA 1.049 56.844 55.803 -0.013 0.000 0.886 324 Q CB 0.302 29.035 28.738 -0.008 0.000 0.986 324 Q HN 0.582 nan 8.270 nan 0.000 0.487 325 G N 0.064 108.855 108.800 -0.014 0.000 3.088 325 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.212 325 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.212 325 G C 0.884 175.778 174.900 -0.009 0.000 1.173 325 G CA -0.157 44.937 45.100 -0.010 0.000 0.779 325 G HN -0.007 nan 8.290 nan 0.000 0.540 326 R N 0.071 120.562 120.500 -0.015 0.000 2.652 326 R HA 0.393 4.733 4.340 -0.000 0.000 0.372 326 R C -0.191 176.107 176.300 -0.004 0.000 1.104 326 R CA -0.164 55.927 56.100 -0.015 0.000 1.072 326 R CB 0.109 30.383 30.300 -0.044 0.000 1.367 326 R HN 0.287 nan 8.270 nan 0.000 0.577 327 L N 0.121 121.345 121.223 0.002 0.000 2.625 327 L HA 0.254 4.594 4.340 -0.000 0.000 0.295 327 L C -1.956 174.918 176.870 0.007 0.000 1.368 327 L CA -0.922 53.926 54.840 0.013 0.000 0.685 327 L CB 2.092 44.150 42.059 -0.001 0.000 1.012 327 L HN -0.172 nan 8.230 nan 0.000 0.523 328 P HA -0.114 nan 4.420 nan 0.000 0.217 328 P C 0.529 177.834 177.300 0.007 0.000 1.148 328 P CA 1.279 64.384 63.100 0.008 0.000 0.828 328 P CB 0.277 31.987 31.700 0.016 0.000 0.783 329 I N 0.750 121.331 120.570 0.018 0.000 2.379 329 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 329 I C 0.632 176.750 176.117 0.002 0.000 1.063 329 I CA -0.252 61.058 61.300 0.017 0.000 1.351 329 I CB 0.417 38.438 38.000 0.035 0.000 1.410 329 I HN -0.191 nan 8.210 nan 0.000 0.505 330 R N 6.224 126.717 120.500 -0.012 0.000 2.272 330 R HA 0.436 4.776 4.340 -0.000 0.000 0.323 330 R C -0.983 175.304 176.300 -0.021 0.000 1.002 330 R CA -0.604 55.475 56.100 -0.035 0.000 0.900 330 R CB 1.796 32.064 30.300 -0.054 0.000 1.151 330 R HN 0.395 nan 8.270 nan 0.000 0.507 331 V N 2.365 122.273 119.914 -0.011 0.000 2.459 331 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 331 V C -0.473 175.623 176.094 0.002 0.000 1.029 331 V CA -0.671 61.632 62.300 0.005 0.000 0.874 331 V CB 1.943 33.782 31.823 0.027 0.000 0.985 331 V HN 0.713 nan 8.190 nan 0.000 0.438 332 E N 6.156 126.359 120.200 0.005 0.000 2.114 332 E HA 0.482 4.832 4.350 -0.000 0.000 0.266 332 E C -0.943 175.674 176.600 0.029 0.000 0.896 332 E CA -0.588 55.819 56.400 0.011 0.000 0.750 332 E CB 1.135 30.836 29.700 0.002 0.000 1.121 332 E HN 0.745 nan 8.360 nan 0.000 0.413 333 L N 3.031 124.280 121.223 0.044 0.000 2.399 333 L HA 0.407 4.747 4.340 -0.000 0.000 0.266 333 L C 0.912 177.814 176.870 0.053 0.000 1.114 333 L CA -0.772 54.099 54.840 0.052 0.000 0.804 333 L CB 0.877 42.977 42.059 0.067 0.000 1.146 333 L HN 0.559 nan 8.230 nan 0.000 0.451 334 T N -0.894 113.691 114.554 0.051 0.000 2.912 334 T HA 0.701 5.051 4.350 -0.000 0.000 0.280 334 T C 0.094 174.836 174.700 0.069 0.000 0.989 334 T CA -0.632 61.500 62.100 0.053 0.000 0.995 334 T CB 1.776 70.669 68.868 0.041 0.000 1.077 334 T HN 0.722 nan 8.240 nan 0.000 0.531 335 A N 1.064 123.928 122.820 0.075 0.000 2.272 335 A HA 0.661 4.981 4.320 -0.000 0.000 0.275 335 A C 0.142 177.789 177.584 0.105 0.000 1.096 335 A CA -0.956 51.141 52.037 0.100 0.000 0.822 335 A CB -0.121 18.941 19.000 0.103 0.000 1.088 335 A HN 0.879 nan 8.150 nan 0.000 0.495 336 L N 1.910 123.230 121.223 0.162 0.000 2.257 336 L HA 0.347 4.687 4.340 -0.000 0.000 0.290 336 L C 0.966 177.847 176.870 0.019 0.000 1.044 336 L CA -0.452 54.505 54.840 0.195 0.000 0.810 336 L CB 0.932 43.283 42.059 0.487 0.000 1.193 336 L HN 0.897 nan 8.230 nan 0.000 0.425 337 S N 2.665 118.294 115.700 -0.118 0.000 2.549 337 S HA 0.423 4.893 4.470 -0.000 0.000 0.260 337 S C 1.309 175.476 174.600 -0.721 0.000 1.217 337 S CA 0.022 57.932 58.200 -0.485 0.000 1.001 337 S CB 0.979 63.995 63.200 -0.308 0.000 1.059 337 S HN 0.617 nan 8.310 nan 0.000 0.537 338 A N 0.510 122.791 122.820 -0.899 0.000 1.872 338 A HA 0.280 4.600 4.320 -0.000 0.000 0.214 338 A C 2.419 179.876 177.584 -0.212 0.000 1.187 338 A CA 1.641 53.309 52.037 -0.615 0.000 0.614 338 A CB -1.756 16.966 19.000 -0.464 0.000 0.826 338 A HN 1.244 nan 8.150 nan 0.000 0.442 339 A N 0.140 122.860 122.820 -0.167 0.000 1.930 339 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 339 A C 1.648 179.223 177.584 -0.014 0.000 1.175 339 A CA 1.831 53.828 52.037 -0.068 0.000 0.627 339 A CB -0.572 18.390 19.000 -0.065 0.000 0.815 339 A HN 0.435 nan 8.150 nan 0.000 0.443 340 D N -1.148 119.250 120.400 -0.003 0.000 2.264 340 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 340 D C 1.199 177.585 176.300 0.143 0.000 0.966 340 D CA 0.841 54.877 54.000 0.061 0.000 0.864 340 D CB -0.299 40.547 40.800 0.076 0.000 0.933 340 D HN 0.445 nan 8.370 nan 0.000 0.499 341 F N 0.811 120.706 119.950 -0.091 0.000 2.615 341 F HA 0.092 4.619 4.527 -0.000 0.000 0.297 341 F C 2.238 178.011 175.800 -0.045 0.000 1.124 341 F CA 0.287 58.256 58.000 -0.053 0.000 1.451 341 F CB 0.110 39.082 39.000 -0.047 0.000 1.103 341 F HN -0.071 nan 8.300 nan 0.000 0.569 342 E N 0.081 120.341 120.200 0.100 0.000 2.072 342 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 342 E C 2.272 178.871 176.600 -0.000 0.000 0.982 342 E CA 0.879 57.298 56.400 0.033 0.000 0.803 342 E CB 0.148 29.856 29.700 0.014 0.000 0.755 342 E HN 0.309 nan 8.360 nan 0.000 0.453 343 R N 0.212 120.708 120.500 -0.006 0.000 2.062 343 R HA 0.001 4.341 4.340 -0.000 0.000 0.229 343 R C 2.448 178.722 176.300 -0.042 0.000 1.128 343 R CA 1.218 57.304 56.100 -0.023 0.000 0.960 343 R CB -0.284 30.002 30.300 -0.022 0.000 0.855 343 R HN 0.240 nan 8.270 nan 0.000 0.432 344 I N 1.025 121.557 120.570 -0.064 0.000 2.800 344 I HA -0.223 3.947 4.170 -0.000 0.000 0.266 344 I C 1.745 177.813 176.117 -0.081 0.000 1.249 344 I CA 0.614 61.856 61.300 -0.096 0.000 1.458 344 I CB -0.066 37.821 38.000 -0.190 0.000 1.093 344 I HN 0.129 nan 8.210 nan 0.000 0.466 345 L N -0.018 121.166 121.223 -0.065 0.000 2.418 345 L HA -0.054 4.286 4.340 -0.000 0.000 0.218 345 L C 2.087 178.956 176.870 -0.001 0.000 1.125 345 L CA 1.751 56.567 54.840 -0.040 0.000 0.835 345 L CB -0.363 41.664 42.059 -0.052 0.000 0.953 345 L HN 0.416 nan 8.230 nan 0.000 0.454 346 T N -6.540 108.010 114.554 -0.006 0.000 3.388 346 T HA 0.056 4.406 4.350 -0.000 0.000 0.254 346 T C 1.485 176.170 174.700 -0.025 0.000 1.002 346 T CA 0.214 62.321 62.100 0.012 0.000 1.164 346 T CB -0.395 68.487 68.868 0.023 0.000 1.184 346 T HN 0.136 nan 8.240 nan 0.000 0.399 347 E N 2.353 122.522 120.200 -0.052 0.000 2.108 347 E HA -0.072 4.278 4.350 -0.000 0.000 0.203 347 E C -1.523 174.972 176.600 -0.174 0.000 1.022 347 E CA 1.076 57.414 56.400 -0.103 0.000 0.823 347 E CB -1.629 28.016 29.700 -0.092 0.000 0.744 347 E HN 0.447 nan 8.360 nan 0.000 0.456 348 P HA -0.036 nan 4.420 nan 0.000 0.268 348 P C -0.443 176.770 177.300 -0.145 0.000 1.205 348 P CA 0.419 63.425 63.100 -0.156 0.000 0.771 348 P CB 0.374 32.046 31.700 -0.047 0.000 0.858 349 H N 2.477 121.451 119.070 -0.159 0.000 2.928 349 H HA 0.145 4.701 4.556 -0.000 0.000 0.338 349 H C 1.168 176.487 175.328 -0.015 0.000 1.047 349 H CA 1.189 57.174 56.048 -0.106 0.000 1.435 349 H CB -0.012 29.652 29.762 -0.164 0.000 1.428 349 H HN 0.651 nan 8.280 nan 0.000 0.590 350 A N 2.827 125.728 122.820 0.136 0.000 2.930 350 A HA -0.217 4.103 4.320 -0.000 0.000 0.273 350 A C 1.061 178.685 177.584 0.066 0.000 1.435 350 A CA 0.741 52.827 52.037 0.081 0.000 0.780 350 A CB -2.273 16.771 19.000 0.073 0.000 1.034 350 A HN 0.801 nan 8.150 nan 0.000 0.562 351 S N -1.146 114.592 115.700 0.065 0.000 2.589 351 S HA 0.545 5.015 4.470 -0.000 0.000 0.265 351 S C 1.322 175.981 174.600 0.099 0.000 1.342 351 S CA -0.113 58.125 58.200 0.064 0.000 1.005 351 S CB 0.664 63.891 63.200 0.045 0.000 0.909 351 S HN 0.743 nan 8.310 nan 0.000 0.555 352 L N 1.005 122.299 121.223 0.119 0.000 2.127 352 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 352 L C 3.026 180.099 176.870 0.339 0.000 1.089 352 L CA 1.657 56.623 54.840 0.210 0.000 0.757 352 L CB -1.291 40.881 42.059 0.188 0.000 0.899 352 L HN 1.037 nan 8.230 nan 0.000 0.434 353 T N -3.406 111.312 114.554 0.274 0.000 2.777 353 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 353 T C 1.587 176.529 174.700 0.403 0.000 1.040 353 T CA 1.179 63.577 62.100 0.497 0.000 1.141 353 T CB -0.226 68.875 68.868 0.388 0.000 0.868 353 T HN 0.406 nan 8.240 nan 0.000 0.444 354 E N 1.213 121.544 120.200 0.219 0.000 2.051 354 E HA -0.076 4.274 4.350 -0.000 0.000 0.189 354 E C 2.666 179.323 176.600 0.094 0.000 0.979 354 E CA 0.794 57.269 56.400 0.125 0.000 0.803 354 E CB -0.186 29.565 29.700 0.084 0.000 0.761 354 E HN 0.598 nan 8.360 nan 0.000 0.451 355 Q N -0.189 119.658 119.800 0.079 0.000 2.197 355 Q HA -0.198 4.142 4.340 -0.000 0.000 0.207 355 Q C 1.622 177.560 176.000 -0.104 0.000 0.984 355 Q CA 1.416 57.197 55.803 -0.037 0.000 0.869 355 Q CB -0.109 28.567 28.738 -0.103 0.000 0.906 355 Q HN 0.389 nan 8.270 nan 0.000 0.426 356 Y N 0.044 120.400 120.300 0.093 0.000 2.448 356 Y HA 0.000 4.550 4.550 -0.000 0.000 0.289 356 Y C 2.201 178.107 175.900 0.010 0.000 1.114 356 Y CA 0.589 58.744 58.100 0.093 0.000 1.235 356 Y CB 0.282 38.874 38.460 0.219 0.000 1.045 356 Y HN -0.078 nan 8.280 nan 0.000 0.554 357 K N -0.110 120.349 120.400 0.099 0.000 2.097 357 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 357 K C 2.140 178.728 176.600 -0.020 0.000 1.050 357 K CA 1.075 57.337 56.287 -0.042 0.000 0.938 357 K CB -0.081 32.383 32.500 -0.060 0.000 0.718 357 K HN 0.273 nan 8.250 nan 0.000 0.442 358 A N 0.680 123.496 122.820 -0.007 0.000 1.878 358 A HA -0.002 4.318 4.320 -0.000 0.000 0.213 358 A C 1.914 179.481 177.584 -0.028 0.000 1.192 358 A CA 0.637 52.661 52.037 -0.021 0.000 0.619 358 A CB -0.433 18.553 19.000 -0.023 0.000 0.837 358 A HN 0.218 nan 8.150 nan 0.000 0.446 359 L N -0.586 120.608 121.223 -0.049 0.000 2.353 359 L HA -0.089 4.251 4.340 -0.000 0.000 0.220 359 L C 1.968 178.833 176.870 -0.008 0.000 1.133 359 L CA 0.609 55.414 54.840 -0.058 0.000 0.798 359 L CB -0.168 41.803 42.059 -0.148 0.000 0.922 359 L HN 0.370 nan 8.230 nan 0.000 0.445 360 M N -2.096 117.516 119.600 0.019 0.000 2.337 360 M HA 0.154 4.634 4.480 -0.000 0.000 0.256 360 M C 2.064 178.367 176.300 0.004 0.000 1.075 360 M CA 0.411 55.732 55.300 0.035 0.000 1.024 360 M CB -0.140 32.503 32.600 0.072 0.000 1.429 360 M HN 0.146 nan 8.290 nan 0.000 0.497 361 A N -0.025 122.789 122.820 -0.010 0.000 2.021 361 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 361 A C 2.057 179.632 177.584 -0.015 0.000 1.163 361 A CA 1.377 53.403 52.037 -0.018 0.000 0.676 361 A CB -0.647 18.339 19.000 -0.023 0.000 0.818 361 A HN 0.380 nan 8.150 nan 0.000 0.453 362 T N 0.443 114.989 114.554 -0.014 0.000 2.962 362 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 362 T C 1.394 176.087 174.700 -0.011 0.000 1.088 362 T CA 1.238 63.330 62.100 -0.014 0.000 1.127 362 T CB -0.111 68.747 68.868 -0.015 0.000 0.883 362 T HN 0.475 nan 8.240 nan 0.000 0.493 363 E N 0.429 120.625 120.200 -0.007 0.000 2.435 363 E HA 0.141 4.491 4.350 -0.000 0.000 0.195 363 E C 1.634 178.226 176.600 -0.012 0.000 1.029 363 E CA 0.459 56.855 56.400 -0.008 0.000 0.865 363 E CB 0.039 29.739 29.700 0.001 0.000 0.833 363 E HN 0.581 nan 8.360 nan 0.000 0.510 364 G N 0.862 109.654 108.800 -0.013 0.000 2.131 364 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.223 364 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.223 364 G C 0.125 175.014 174.900 -0.018 0.000 0.990 364 G CA 0.248 45.338 45.100 -0.016 0.000 0.671 364 G HN 0.125 nan 8.290 nan 0.000 0.521 365 V N 0.442 120.346 119.914 -0.016 0.000 2.555 365 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 365 V C 0.328 176.404 176.094 -0.030 0.000 1.038 365 V CA -0.947 61.341 62.300 -0.020 0.000 0.887 365 V CB 1.922 33.739 31.823 -0.010 0.000 0.991 365 V HN 0.403 nan 8.190 nan 0.000 0.434 366 N N 3.204 121.880 118.700 -0.040 0.000 2.417 366 N HA 0.761 5.501 4.740 -0.000 0.000 0.300 366 N C -1.223 174.238 175.510 -0.082 0.000 1.102 366 N CA -0.649 52.366 53.050 -0.058 0.000 0.886 366 N CB 1.654 40.111 38.487 -0.050 0.000 1.203 366 N HN 0.773 nan 8.380 nan 0.000 0.496 367 I N -0.482 120.006 120.570 -0.137 0.000 2.607 367 I HA 0.589 4.759 4.170 -0.000 0.000 0.290 367 I C -1.037 174.907 176.117 -0.289 0.000 1.129 367 I CA -1.097 60.080 61.300 -0.205 0.000 1.042 367 I CB 1.945 39.779 38.000 -0.276 0.000 1.242 367 I HN 0.371 nan 8.210 nan 0.000 0.421 368 A N 6.079 128.795 122.820 -0.174 0.000 2.276 368 A HA 0.693 5.013 4.320 -0.000 0.000 0.316 368 A C -1.014 176.599 177.584 0.048 0.000 1.229 368 A CA -0.366 51.616 52.037 -0.090 0.000 0.851 368 A CB 0.280 19.274 19.000 -0.009 0.000 1.165 368 A HN 0.757 nan 8.150 nan 0.000 0.513 369 F N 2.925 122.903 119.950 0.045 0.000 2.318 369 F HA 0.161 4.688 4.527 -0.000 0.000 0.356 369 F C 1.437 177.258 175.800 0.036 0.000 1.109 369 F CA -0.551 57.477 58.000 0.046 0.000 1.234 369 F CB 1.121 40.146 39.000 0.043 0.000 1.545 369 F HN 0.693 nan 8.300 nan 0.000 0.534 370 T N 0.289 114.978 114.554 0.225 0.000 2.791 370 T HA -0.068 4.282 4.350 -0.000 0.000 0.323 370 T C 1.667 176.426 174.700 0.098 0.000 1.082 370 T CA 0.401 62.578 62.100 0.128 0.000 1.084 370 T CB 1.075 70.002 68.868 0.098 0.000 0.992 370 T HN 0.709 nan 8.240 nan 0.000 0.547 371 T N 0.271 114.864 114.554 0.065 0.000 2.857 371 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 371 T C 1.424 176.141 174.700 0.029 0.000 1.048 371 T CA 1.253 63.378 62.100 0.042 0.000 1.139 371 T CB -0.417 68.470 68.868 0.032 0.000 0.874 371 T HN 0.816 nan 8.240 nan 0.000 0.455 372 D N 2.054 122.474 120.400 0.032 0.000 2.371 372 D HA 0.138 4.778 4.640 -0.000 0.000 0.221 372 D C 1.676 177.989 176.300 0.022 0.000 0.986 372 D CA 0.776 54.791 54.000 0.025 0.000 0.899 372 D CB -0.399 40.418 40.800 0.027 0.000 0.902 372 D HN 0.611 nan 8.370 nan 0.000 0.530 373 A N -0.056 122.780 122.820 0.027 0.000 2.303 373 A HA 0.299 4.619 4.320 -0.000 0.000 0.217 373 A C 2.009 179.570 177.584 -0.038 0.000 1.205 373 A CA -0.037 52.007 52.037 0.011 0.000 0.875 373 A CB 0.239 19.269 19.000 0.051 0.000 0.910 373 A HN 0.148 nan 8.150 nan 0.000 0.501 374 V N -0.097 119.799 119.914 -0.030 0.000 2.725 374 V HA -0.080 4.040 4.120 -0.000 0.000 0.247 374 V C 2.233 178.311 176.094 -0.027 0.000 1.058 374 V CA 1.620 63.886 62.300 -0.057 0.000 1.080 374 V CB -0.334 31.470 31.823 -0.032 0.000 0.713 374 V HN 0.457 nan 8.190 nan 0.000 0.465 375 K N 0.473 120.867 120.400 -0.009 0.000 2.057 375 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 375 K C 1.685 178.287 176.600 0.002 0.000 1.050 375 K CA 0.985 57.272 56.287 -0.000 0.000 0.935 375 K CB -0.085 32.416 32.500 0.001 0.000 0.715 375 K HN 0.339 nan 8.250 nan 0.000 0.439 376 K N 0.514 120.911 120.400 -0.006 0.000 2.591 376 K HA 0.072 4.392 4.320 -0.000 0.000 0.197 376 K C 1.094 177.683 176.600 -0.018 0.000 1.026 376 K CA 0.379 56.662 56.287 -0.007 0.000 1.127 376 K CB 0.264 32.759 32.500 -0.009 0.000 0.871 376 K HN 0.202 nan 8.250 nan 0.000 0.507 377 I N -1.413 119.147 120.570 -0.016 0.000 4.624 377 I HA 0.026 4.196 4.170 -0.000 0.000 0.327 377 I C 1.713 177.866 176.117 0.059 0.000 1.295 377 I CA 0.194 61.482 61.300 -0.020 0.000 1.267 377 I CB 0.598 38.539 38.000 -0.098 0.000 1.249 377 I HN 0.001 nan 8.210 nan 0.000 0.440 378 A N 0.255 123.123 122.820 0.080 0.000 1.956 378 A HA 0.006 4.326 4.320 -0.000 0.000 0.212 378 A C 1.743 179.403 177.584 0.127 0.000 1.188 378 A CA 0.720 52.868 52.037 0.185 0.000 0.675 378 A CB -0.117 18.969 19.000 0.144 0.000 0.845 378 A HN 0.301 nan 8.150 nan 0.000 0.455 379 E N -0.481 119.760 120.200 0.068 0.000 2.349 379 E HA 0.470 4.820 4.350 -0.000 0.000 0.201 379 E C 0.435 177.081 176.600 0.078 0.000 1.087 379 E CA 0.272 56.717 56.400 0.076 0.000 1.128 379 E CB -0.031 29.692 29.700 0.038 0.000 1.188 379 E HN 0.480 nan 8.360 nan 0.000 0.445 380 A N -0.587 122.277 122.820 0.074 0.000 2.664 380 A HA 0.447 4.767 4.320 -0.000 0.000 0.222 380 A C 1.306 178.917 177.584 0.045 0.000 1.320 380 A CA 0.436 52.496 52.037 0.039 0.000 1.029 380 A CB 0.570 19.578 19.000 0.014 0.000 1.318 380 A HN 0.248 nan 8.150 nan 0.000 0.589 381 A N -1.557 121.320 122.820 0.095 0.000 2.324 381 A HA 0.478 4.798 4.320 -0.000 0.000 0.220 381 A C 1.302 178.909 177.584 0.039 0.000 1.209 381 A CA 0.608 52.719 52.037 0.123 0.000 0.918 381 A CB -0.315 18.855 19.000 0.283 0.000 0.959 381 A HN 0.581 nan 8.150 nan 0.000 0.507 382 F N 0.831 120.650 119.950 -0.218 0.000 2.374 382 F HA 0.175 4.702 4.527 -0.000 0.000 0.291 382 F C 1.957 177.639 175.800 -0.196 0.000 1.084 382 F CA 1.081 58.860 58.000 -0.368 0.000 1.413 382 F CB -0.018 38.750 39.000 -0.387 0.000 1.099 382 F HN 0.182 nan 8.300 nan 0.000 0.534 383 R N 0.567 120.982 120.500 -0.141 0.000 2.159 383 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 383 R C 1.548 177.726 176.300 -0.205 0.000 1.131 383 R CA 1.961 57.942 56.100 -0.197 0.000 0.982 383 R CB -1.032 29.229 30.300 -0.065 0.000 0.868 383 R HN 0.279 nan 8.270 nan 0.000 0.453 384 V N 0.252 120.079 119.914 -0.146 0.000 3.052 384 V HA 0.018 4.138 4.120 -0.000 0.000 0.254 384 V C 1.391 177.405 176.094 -0.133 0.000 1.100 384 V CA 1.496 63.732 62.300 -0.107 0.000 1.112 384 V CB -0.469 31.328 31.823 -0.043 0.000 0.738 384 V HN 0.423 nan 8.190 nan 0.000 0.469 385 N N -0.069 118.510 118.700 -0.202 0.000 2.422 385 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 385 N C 1.396 176.753 175.510 -0.255 0.000 1.080 385 N CA 0.190 53.130 53.050 -0.185 0.000 0.893 385 N CB 0.299 38.690 38.487 -0.160 0.000 0.973 385 N HN 0.469 nan 8.380 nan 0.000 0.456 386 E N 0.627 120.606 120.200 -0.368 0.000 2.496 386 E HA 0.106 4.456 4.350 -0.000 0.000 0.202 386 E C -0.102 176.369 176.600 -0.214 0.000 1.021 386 E CA 0.085 56.282 56.400 -0.339 0.000 1.015 386 E CB 0.298 29.680 29.700 -0.530 0.000 1.102 386 E HN 0.114 nan 8.360 nan 0.000 0.452 387 K N -0.702 119.601 120.400 -0.162 0.000 2.603 387 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 387 K C -0.621 175.930 176.600 -0.080 0.000 1.279 387 K CA 0.072 56.291 56.287 -0.112 0.000 1.056 387 K CB 1.714 34.150 32.500 -0.107 0.000 1.062 387 K HN -0.058 nan 8.250 nan 0.000 0.606 388 T N -0.077 114.431 114.554 -0.077 0.000 2.649 388 T HA 0.164 4.514 4.350 -0.000 0.000 0.305 388 T C -1.379 173.295 174.700 -0.042 0.000 1.409 388 T CA -0.988 61.083 62.100 -0.048 0.000 1.021 388 T CB 1.237 70.083 68.868 -0.038 0.000 1.726 388 T HN -0.155 nan 8.240 nan 0.000 0.475 389 E N 2.224 122.411 120.200 -0.022 0.000 2.413 389 E HA 0.119 4.469 4.350 -0.000 0.000 0.263 389 E C 0.120 176.713 176.600 -0.012 0.000 1.015 389 E CA 0.111 56.504 56.400 -0.012 0.000 0.916 389 E CB 0.131 29.832 29.700 0.001 0.000 0.947 389 E HN 0.481 nan 8.360 nan 0.000 0.440 390 N N 3.807 122.504 118.700 -0.005 0.000 2.868 390 N HA 0.049 4.789 4.740 -0.000 0.000 0.252 390 N C 0.579 176.115 175.510 0.043 0.000 1.130 390 N CA -0.181 52.873 53.050 0.008 0.000 1.026 390 N CB 0.060 38.551 38.487 0.007 0.000 1.335 390 N HN 0.530 nan 8.380 nan 0.000 0.516 391 I N -0.189 120.411 120.570 0.050 0.000 3.176 391 I HA 0.181 4.351 4.170 -0.000 0.000 0.275 391 I C 1.158 177.328 176.117 0.089 0.000 1.298 391 I CA 0.128 61.463 61.300 0.058 0.000 1.445 391 I CB -0.743 37.283 38.000 0.045 0.000 1.075 391 I HN 0.486 nan 8.210 nan 0.000 0.482 392 G N 1.514 110.404 108.800 0.150 0.000 2.512 392 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.240 392 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.240 392 G C 0.739 175.836 174.900 0.328 0.000 1.246 392 G CA 0.468 45.710 45.100 0.237 0.000 0.919 392 G HN 0.537 nan 8.290 nan 0.000 0.577 393 A N -0.360 122.523 122.820 0.105 0.000 1.978 393 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 393 A C 2.291 179.717 177.584 -0.265 0.000 1.170 393 A CA 2.284 54.164 52.037 -0.261 0.000 0.636 393 A CB -0.448 18.370 19.000 -0.303 0.000 0.810 393 A HN 0.745 nan 8.150 nan 0.000 0.448 394 R N -1.115 119.255 120.500 -0.216 0.000 2.355 394 R HA -0.134 4.206 4.340 -0.000 0.000 0.219 394 R C 2.077 178.275 176.300 -0.171 0.000 1.107 394 R CA 1.161 57.050 56.100 -0.352 0.000 1.021 394 R CB -0.217 29.981 30.300 -0.169 0.000 0.852 394 R HN 0.467 nan 8.270 nan 0.000 0.475 395 R N 0.999 121.497 120.500 -0.003 0.000 2.115 395 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 395 R C 1.682 178.047 176.300 0.107 0.000 1.100 395 R CA 1.124 57.286 56.100 0.103 0.000 0.980 395 R CB -0.342 30.095 30.300 0.230 0.000 0.875 395 R HN 0.188 nan 8.270 nan 0.000 0.445 396 L N -0.601 120.657 121.223 0.059 0.000 2.083 396 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 396 L C 2.215 179.184 176.870 0.166 0.000 1.083 396 L CA 1.817 56.704 54.840 0.078 0.000 0.752 396 L CB -0.570 41.470 42.059 -0.032 0.000 0.899 396 L HN 0.419 nan 8.230 nan 0.000 0.433 397 H N -0.906 118.187 119.070 0.039 0.000 2.321 397 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 397 H C 2.388 177.752 175.328 0.060 0.000 1.087 397 H CA 1.590 57.678 56.048 0.066 0.000 1.319 397 H CB -0.078 29.724 29.762 0.066 0.000 1.379 397 H HN 0.459 nan 8.280 nan 0.000 0.501 398 T N -1.131 113.529 114.554 0.176 0.000 2.995 398 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 398 T C 2.095 176.831 174.700 0.061 0.000 1.091 398 T CA 0.822 62.984 62.100 0.103 0.000 1.128 398 T CB -0.559 68.354 68.868 0.076 0.000 0.891 398 T HN 0.052 nan 8.240 nan 0.000 0.492 399 V N 1.187 121.136 119.914 0.058 0.000 2.379 399 V HA -0.019 4.101 4.120 -0.000 0.000 0.243 399 V C 2.813 178.885 176.094 -0.036 0.000 1.035 399 V CA 1.160 63.468 62.300 0.013 0.000 1.035 399 V CB -0.543 31.296 31.823 0.027 0.000 0.673 399 V HN 0.334 nan 8.190 nan 0.000 0.457 400 M N 0.062 119.639 119.600 -0.039 0.000 2.080 400 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 400 M C 2.234 178.432 176.300 -0.171 0.000 1.068 400 M CA 1.785 56.991 55.300 -0.157 0.000 1.109 400 M CB -1.294 31.220 32.600 -0.143 0.000 1.342 400 M HN 0.396 nan 8.290 nan 0.000 0.405 401 E N 0.232 120.416 120.200 -0.027 0.000 2.267 401 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 401 E C 1.937 178.531 176.600 -0.010 0.000 0.998 401 E CA 1.267 57.683 56.400 0.027 0.000 0.830 401 E CB -0.077 29.677 29.700 0.091 0.000 0.751 401 E HN 0.216 nan 8.360 nan 0.000 0.491 402 R N -0.676 119.802 120.500 -0.037 0.000 2.189 402 R HA 0.118 4.458 4.340 -0.000 0.000 0.203 402 R C 1.852 178.102 176.300 -0.083 0.000 1.012 402 R CA 0.559 56.633 56.100 -0.044 0.000 1.015 402 R CB -0.472 29.805 30.300 -0.037 0.000 0.938 402 R HN 0.321 nan 8.270 nan 0.000 0.472 403 L N -0.219 120.926 121.223 -0.131 0.000 2.049 403 L HA 0.173 4.513 4.340 -0.000 0.000 0.203 403 L C 0.916 177.696 176.870 -0.151 0.000 1.074 403 L CA 1.581 56.305 54.840 -0.194 0.000 0.749 403 L CB -0.243 41.674 42.059 -0.237 0.000 0.907 403 L HN 0.099 nan 8.230 nan 0.000 0.439 404 M N 0.167 119.668 119.600 -0.164 0.000 3.131 404 M HA 0.078 4.558 4.480 -0.000 0.000 0.213 404 M C 0.656 176.975 176.300 0.031 0.000 1.307 404 M CA 0.295 55.543 55.300 -0.087 0.000 1.263 404 M CB -1.113 31.276 32.600 -0.352 0.000 1.419 404 M HN 0.283 nan 8.290 nan 0.000 0.446 405 D N 0.831 121.247 120.400 0.027 0.000 2.338 405 D HA -0.033 4.607 4.640 -0.000 0.000 0.224 405 D C 1.803 178.164 176.300 0.102 0.000 0.967 405 D CA 1.008 55.041 54.000 0.055 0.000 0.896 405 D CB 0.430 41.236 40.800 0.010 0.000 1.028 405 D HN 0.303 nan 8.370 nan 0.000 0.493 406 K N 0.244 120.711 120.400 0.112 0.000 2.057 406 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 406 K C 2.305 179.026 176.600 0.201 0.000 1.050 406 K CA 0.834 57.219 56.287 0.163 0.000 0.935 406 K CB -0.087 32.528 32.500 0.192 0.000 0.715 406 K HN 0.216 nan 8.250 nan 0.000 0.439 407 I N -0.262 120.426 120.570 0.197 0.000 2.277 407 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 407 I C 2.182 178.402 176.117 0.172 0.000 1.094 407 I CA 1.158 62.563 61.300 0.176 0.000 1.393 407 I CB -0.252 37.857 38.000 0.182 0.000 1.078 407 I HN 0.157 nan 8.210 nan 0.000 0.417 408 S N 0.361 116.177 115.700 0.194 0.000 2.420 408 S HA -0.270 4.200 4.470 -0.000 0.000 0.237 408 S C 1.899 176.635 174.600 0.226 0.000 1.023 408 S CA 1.836 60.157 58.200 0.203 0.000 0.991 408 S CB -0.629 62.705 63.200 0.223 0.000 0.792 408 S HN 0.593 nan 8.310 nan 0.000 0.488 409 F N 2.520 122.510 119.950 0.066 0.000 2.094 409 F HA 0.189 4.716 4.527 -0.000 0.000 0.291 409 F C 1.840 177.665 175.800 0.042 0.000 1.109 409 F CA 1.445 59.475 58.000 0.050 0.000 1.221 409 F CB -0.537 38.490 39.000 0.046 0.000 1.014 409 F HN 0.239 nan 8.300 nan 0.000 0.473 410 S N 0.151 115.848 115.700 -0.005 0.000 2.738 410 S HA 0.605 5.075 4.470 -0.000 0.000 0.227 410 S C 0.854 175.430 174.600 -0.040 0.000 1.311 410 S CA -0.079 58.041 58.200 -0.134 0.000 1.249 410 S CB 0.091 63.257 63.200 -0.056 0.000 1.030 410 S HN 0.372 nan 8.310 nan 0.000 0.512 411 A N 1.649 124.455 122.820 -0.023 0.000 1.956 411 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 411 A C 2.207 179.777 177.584 -0.024 0.000 1.188 411 A CA 0.795 52.833 52.037 0.002 0.000 0.675 411 A CB -0.718 18.303 19.000 0.035 0.000 0.845 411 A HN 0.581 nan 8.150 nan 0.000 0.455 412 S N 0.914 116.585 115.700 -0.048 0.000 2.368 412 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 412 S C 0.890 175.457 174.600 -0.055 0.000 1.029 412 S CA 1.353 59.523 58.200 -0.050 0.000 0.988 412 S CB -0.363 62.799 63.200 -0.063 0.000 0.838 412 S HN 0.573 nan 8.310 nan 0.000 0.462 413 D N 0.747 121.100 120.400 -0.077 0.000 2.332 413 D HA 0.136 4.776 4.640 -0.000 0.000 0.244 413 D C 0.148 176.421 176.300 -0.046 0.000 1.136 413 D CA 0.481 54.440 54.000 -0.068 0.000 0.884 413 D CB -0.128 40.615 40.800 -0.095 0.000 0.906 413 D HN 0.362 nan 8.370 nan 0.000 0.520 414 M N 0.325 119.903 119.600 -0.037 0.000 3.718 414 M HA 0.101 4.581 4.480 -0.000 0.000 0.421 414 M C -0.296 175.990 176.300 -0.023 0.000 1.795 414 M CA -0.681 54.603 55.300 -0.026 0.000 0.603 414 M CB 0.609 33.197 32.600 -0.020 0.000 1.428 414 M HN -0.242 nan 8.290 nan 0.000 0.514 415 N N 0.993 119.678 118.700 -0.024 0.000 2.454 415 N HA 0.277 5.017 4.740 -0.000 0.000 0.254 415 N C 0.890 176.388 175.510 -0.020 0.000 1.228 415 N CA 1.995 55.032 53.050 -0.021 0.000 0.900 415 N CB 0.683 39.157 38.487 -0.021 0.000 1.089 415 N HN 0.603 nan 8.380 nan 0.000 0.449 416 G N 1.733 110.521 108.800 -0.020 0.000 2.353 416 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.294 416 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.294 416 G C -0.786 174.101 174.900 -0.022 0.000 1.077 416 G CA 0.044 45.132 45.100 -0.020 0.000 1.098 416 G HN 0.701 nan 8.290 nan 0.000 0.511 417 Q N -0.571 119.214 119.800 -0.025 0.000 2.315 417 Q HA 0.519 4.859 4.340 -0.000 0.000 0.273 417 Q C -0.750 175.230 176.000 -0.034 0.000 1.053 417 Q CA -0.717 55.069 55.803 -0.029 0.000 0.817 417 Q CB 2.153 30.873 28.738 -0.029 0.000 1.326 417 Q HN 0.206 nan 8.270 nan 0.000 0.423 418 T N 1.912 116.444 114.554 -0.037 0.000 2.832 418 T HA 0.314 4.664 4.350 -0.000 0.000 0.313 418 T C -0.170 174.501 174.700 -0.050 0.000 1.035 418 T CA -0.335 61.739 62.100 -0.043 0.000 0.950 418 T CB 0.320 69.166 68.868 -0.036 0.000 0.984 418 T HN 0.223 nan 8.240 nan 0.000 0.486 419 V N 4.736 124.615 119.914 -0.058 0.000 2.465 419 V HA 0.288 4.408 4.120 -0.000 0.000 0.279 419 V C 0.465 176.525 176.094 -0.056 0.000 1.045 419 V CA -1.032 61.223 62.300 -0.076 0.000 0.938 419 V CB 0.825 32.597 31.823 -0.085 0.000 0.986 419 V HN 0.727 nan 8.190 nan 0.000 0.467 420 N N 5.000 123.665 118.700 -0.058 0.000 2.437 420 N HA 0.392 5.132 4.740 -0.000 0.000 0.243 420 N C -0.510 175.034 175.510 0.057 0.000 1.041 420 N CA -0.139 52.911 53.050 0.001 0.000 0.940 420 N CB 1.509 39.995 38.487 -0.001 0.000 1.133 420 N HN 0.583 nan 8.380 nan 0.000 0.506 421 I N 3.231 123.920 120.570 0.198 0.000 2.269 421 I HA 0.050 4.220 4.170 -0.000 0.000 0.293 421 I C 0.247 176.545 176.117 0.301 0.000 1.106 421 I CA -0.463 61.085 61.300 0.414 0.000 1.248 421 I CB 0.117 38.485 38.000 0.613 0.000 1.444 421 I HN 0.435 nan 8.210 nan 0.000 0.497 422 D N 5.012 125.557 120.400 0.242 0.000 2.650 422 D HA 0.397 5.037 4.640 -0.000 0.000 0.255 422 D C 1.010 177.386 176.300 0.128 0.000 1.135 422 D CA -0.696 53.395 54.000 0.152 0.000 1.099 422 D CB 0.887 41.751 40.800 0.106 0.000 1.273 422 D HN 0.265 nan 8.370 nan 0.000 0.628 423 A N -0.050 122.818 122.820 0.081 0.000 1.948 423 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 423 A C 2.130 179.755 177.584 0.067 0.000 1.177 423 A CA 3.074 55.144 52.037 0.055 0.000 0.636 423 A CB -1.391 17.633 19.000 0.040 0.000 0.815 423 A HN 0.711 nan 8.150 nan 0.000 0.449 424 A N -2.101 120.772 122.820 0.089 0.000 1.969 424 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 424 A C 2.131 179.812 177.584 0.161 0.000 1.169 424 A CA 1.460 53.556 52.037 0.098 0.000 0.635 424 A CB -0.625 18.425 19.000 0.083 0.000 0.810 424 A HN 0.752 nan 8.150 nan 0.000 0.445 425 Y N -0.042 120.273 120.300 0.024 0.000 2.176 425 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 425 Y C 2.354 178.265 175.900 0.019 0.000 1.122 425 Y CA 1.241 59.357 58.100 0.027 0.000 1.128 425 Y CB 0.097 38.582 38.460 0.042 0.000 1.005 425 Y HN 0.099 nan 8.280 nan 0.000 0.509 426 V N 0.922 120.806 119.914 -0.050 0.000 2.287 426 V HA -0.384 3.736 4.120 -0.000 0.000 0.248 426 V C 2.672 178.700 176.094 -0.111 0.000 1.053 426 V CA 1.774 63.974 62.300 -0.168 0.000 1.027 426 V CB -1.618 30.150 31.823 -0.092 0.000 0.646 426 V HN 0.585 nan 8.190 nan 0.000 0.447 427 A N -0.353 122.446 122.820 -0.034 0.000 1.859 427 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 427 A C 1.861 179.431 177.584 -0.023 0.000 1.198 427 A CA 2.149 54.175 52.037 -0.018 0.000 0.629 427 A CB -0.577 18.429 19.000 0.010 0.000 0.830 427 A HN 0.530 nan 8.150 nan 0.000 0.446 428 D N -0.840 119.560 120.400 0.000 0.000 3.134 428 D HA 0.523 5.163 4.640 -0.000 0.000 0.248 428 D C 0.718 177.005 176.300 -0.021 0.000 1.273 428 D CA 0.634 54.640 54.000 0.010 0.000 0.904 428 D CB 0.251 41.083 40.800 0.053 0.000 1.089 428 D HN 0.316 nan 8.370 nan 0.000 0.478 429 A N 0.062 122.820 122.820 -0.105 0.000 2.009 429 A HA 0.129 4.449 4.320 -0.000 0.000 0.197 429 A C 1.751 179.263 177.584 -0.121 0.000 1.471 429 A CA 0.028 51.949 52.037 -0.193 0.000 0.973 429 A CB 0.094 18.840 19.000 -0.423 0.000 1.020 429 A HN 0.342 nan 8.150 nan 0.000 0.476 430 L N -4.296 116.870 121.223 -0.095 0.000 2.519 430 L HA 0.726 5.066 4.340 -0.000 0.000 0.194 430 L C 1.447 178.293 176.870 -0.040 0.000 1.072 430 L CA 0.486 55.287 54.840 -0.065 0.000 0.845 430 L CB -0.422 41.598 42.059 -0.065 0.000 1.138 430 L HN 0.572 nan 8.230 nan 0.000 0.487 431 G N 1.035 109.814 108.800 -0.035 0.000 2.145 431 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.203 431 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.203 431 G C -0.993 173.894 174.900 -0.021 0.000 1.096 431 G CA 0.019 45.105 45.100 -0.023 0.000 1.282 431 G HN 0.729 nan 8.290 nan 0.000 0.474 432 E N -1.576 118.611 120.200 -0.020 0.000 2.390 432 E HA 0.609 4.959 4.350 -0.000 0.000 0.280 432 E C -1.573 175.014 176.600 -0.023 0.000 0.992 432 E CA -1.015 55.372 56.400 -0.021 0.000 0.790 432 E CB 2.340 32.030 29.700 -0.018 0.000 1.248 432 E HN 0.929 nan 8.360 nan 0.000 0.447 433 V N 1.863 121.761 119.914 -0.026 0.000 2.465 433 V HA 0.219 4.339 4.120 -0.000 0.000 0.263 433 V C -0.380 175.693 176.094 -0.035 0.000 0.981 433 V CA -0.691 61.592 62.300 -0.029 0.000 0.838 433 V CB 0.940 32.746 31.823 -0.029 0.000 1.068 433 V HN 0.600 nan 8.190 nan 0.000 0.458 434 V N 2.037 121.932 119.914 -0.033 0.000 2.904 434 V HA 0.309 4.429 4.120 -0.000 0.000 0.305 434 V C 0.917 176.987 176.094 -0.040 0.000 1.067 434 V CA -0.657 61.620 62.300 -0.038 0.000 1.044 434 V CB 1.428 33.231 31.823 -0.034 0.000 1.050 434 V HN 0.819 nan 8.190 nan 0.000 0.475 435 E N 1.683 121.855 120.200 -0.047 0.000 2.485 435 E HA -0.111 4.239 4.350 -0.000 0.000 0.266 435 E C 0.769 177.342 176.600 -0.045 0.000 1.137 435 E CA 0.443 56.813 56.400 -0.049 0.000 1.010 435 E CB 0.376 30.042 29.700 -0.056 0.000 0.986 435 E HN 0.698 nan 8.360 nan 0.000 0.460 436 N N 0.633 119.305 118.700 -0.046 0.000 2.027 436 N HA -0.233 4.507 4.740 -0.000 0.000 0.185 436 N C 1.165 176.642 175.510 -0.055 0.000 1.101 436 N CA 1.509 54.533 53.050 -0.042 0.000 0.903 436 N CB 0.143 38.608 38.487 -0.037 0.000 1.041 436 N HN 0.489 nan 8.380 nan 0.000 0.430 437 E N -0.981 119.170 120.200 -0.082 0.000 2.490 437 E HA 0.033 4.383 4.350 -0.000 0.000 0.184 437 E C 0.240 176.731 176.600 -0.181 0.000 0.927 437 E CA 0.259 56.598 56.400 -0.103 0.000 1.387 437 E CB -0.726 28.928 29.700 -0.076 0.000 1.570 437 E HN 0.444 nan 8.360 nan 0.000 0.762 438 D N 1.013 121.277 120.400 -0.226 0.000 3.818 438 D HA -0.343 4.297 4.640 -0.000 0.000 0.506 438 D C 1.639 177.662 176.300 -0.462 0.000 1.227 438 D CA 3.679 57.454 54.000 -0.375 0.000 1.422 438 D CB -0.696 39.968 40.800 -0.226 0.000 0.651 438 D HN 0.349 nan 8.370 nan 0.000 0.626 439 L N -1.640 119.423 121.223 -0.267 0.000 1.967 439 L HA -0.242 4.098 4.340 -0.000 0.000 0.240 439 L C 2.280 179.028 176.870 -0.203 0.000 1.091 439 L CA 2.096 56.813 54.840 -0.205 0.000 0.836 439 L CB -1.552 40.434 42.059 -0.121 0.000 0.912 439 L HN 0.034 nan 8.230 nan 0.000 0.433 440 S N -0.686 114.936 115.700 -0.131 0.000 2.476 440 S HA -0.219 4.251 4.470 -0.000 0.000 0.260 440 S C 1.927 176.481 174.600 -0.077 0.000 1.009 440 S CA 1.512 59.661 58.200 -0.085 0.000 0.980 440 S CB -0.515 62.649 63.200 -0.061 0.000 0.751 440 S HN 0.351 nan 8.310 nan 0.000 0.511 441 R N 0.467 120.867 120.500 -0.167 0.000 2.048 441 R HA 0.157 4.497 4.340 -0.000 0.000 0.221 441 R C 0.068 176.449 176.300 0.134 0.000 1.174 441 R CA 0.897 56.960 56.100 -0.062 0.000 0.971 441 R CB -0.285 29.898 30.300 -0.194 0.000 0.863 441 R HN 0.504 nan 8.270 nan 0.000 0.439 442 F N 0.618 120.563 119.950 -0.008 0.000 2.686 442 F HA 0.581 5.108 4.527 -0.000 0.000 0.365 442 F C -0.655 175.140 175.800 -0.007 0.000 1.196 442 F CA -1.460 56.535 58.000 -0.007 0.000 1.198 442 F CB 0.827 39.823 39.000 -0.007 0.000 1.454 442 F HN -0.291 nan 8.300 nan 0.000 0.539 443 I N 4.409 125.023 120.570 0.073 0.000 2.771 443 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 443 I C -1.071 175.059 176.117 0.022 0.000 1.527 443 I CA -0.767 60.551 61.300 0.030 0.000 1.024 443 I CB 2.258 40.243 38.000 -0.025 0.000 1.388 443 I HN 0.307 nan 8.210 nan 0.000 0.447 444 L N 0.000 121.236 121.223 0.021 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.849 54.840 0.015 0.000 0.813 444 L CB 0.000 42.070 42.059 0.019 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502