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_V DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EAXXXXXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXNPEELK 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 0.000 174.391 174.600 -0.349 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.036 0.000 1.107 2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 3 E N 0.587 120.309 120.200 -0.797 0.000 2.433 3 E HA 0.654 5.004 4.350 0.000 0.000 0.278 3 E C -0.311 175.777 176.600 -0.854 0.000 0.976 3 E CA -0.592 55.265 56.400 -0.905 0.000 0.793 3 E CB 1.023 30.016 29.700 -1.179 0.000 1.311 3 E HN 0.170 nan 8.360 nan 0.000 0.460 4 M N -0.138 119.154 119.600 -0.513 0.000 1.703 4 M HA 0.308 4.788 4.480 0.000 0.000 0.160 4 M C 0.430 176.575 176.300 -0.257 0.000 1.205 4 M CA 0.164 55.275 55.300 -0.314 0.000 0.775 4 M CB 0.221 32.707 32.600 -0.190 0.000 1.051 4 M HN 0.443 nan 8.290 nan 0.000 0.417 5 T N -0.342 114.148 114.554 -0.107 0.000 2.906 5 T HA 0.397 4.747 4.350 0.000 0.000 0.295 5 T C -2.093 172.602 174.700 -0.009 0.000 1.061 5 T CA -2.269 59.823 62.100 -0.013 0.000 1.000 5 T CB 1.458 70.343 68.868 0.027 0.000 1.103 5 T HN 0.348 nan 8.240 nan 0.000 0.486 6 P HA -0.117 nan 4.420 nan 0.000 0.214 6 P C 1.411 178.715 177.300 0.007 0.000 1.163 6 P CA 1.010 64.118 63.100 0.013 0.000 0.883 6 P CB 0.155 31.873 31.700 0.031 0.000 0.788 7 R N 0.427 120.936 120.500 0.014 0.000 2.204 7 R HA -0.186 4.154 4.340 0.000 0.000 0.253 7 R C 2.198 178.499 176.300 0.003 0.000 1.172 7 R CA 1.889 57.995 56.100 0.010 0.000 0.994 7 R CB -0.647 29.661 30.300 0.015 0.000 0.874 7 R HN 0.366 nan 8.270 nan 0.000 0.462 8 E N -1.272 118.926 120.200 -0.003 0.000 2.201 8 E HA 0.055 4.405 4.350 0.000 0.000 0.193 8 E C 1.901 178.491 176.600 -0.016 0.000 0.957 8 E CA 0.585 56.979 56.400 -0.010 0.000 0.858 8 E CB 0.047 29.737 29.700 -0.017 0.000 0.816 8 E HN 0.280 nan 8.360 nan 0.000 0.475 9 I N 1.405 121.961 120.570 -0.023 0.000 2.248 9 I HA -0.299 3.871 4.170 0.000 0.000 0.248 9 I C 2.297 178.403 176.117 -0.018 0.000 1.107 9 I CA 0.885 62.166 61.300 -0.030 0.000 1.373 9 I CB -0.525 37.454 38.000 -0.036 0.000 1.055 9 I HN -0.012 nan 8.210 nan 0.000 0.418 10 V N 0.572 120.480 119.914 -0.010 0.000 2.214 10 V HA -0.330 3.790 4.120 0.000 0.000 0.247 10 V C 2.484 178.578 176.094 -0.001 0.000 1.051 10 V CA 2.480 64.777 62.300 -0.005 0.000 1.003 10 V CB -0.942 30.880 31.823 -0.002 0.000 0.635 10 V HN 0.398 nan 8.190 nan 0.000 0.447 11 S N -0.855 114.845 115.700 -0.000 0.000 2.441 11 S HA -0.283 4.187 4.470 0.000 0.000 0.242 11 S C 1.901 176.510 174.600 0.016 0.000 1.018 11 S CA 1.822 60.023 58.200 0.003 0.000 0.988 11 S CB -0.396 62.804 63.200 0.000 0.000 0.778 11 S HN 0.748 nan 8.310 nan 0.000 0.498 12 E N 0.355 120.567 120.200 0.019 0.000 2.385 12 E HA 0.100 4.450 4.350 0.000 0.000 0.194 12 E C 1.570 178.221 176.600 0.085 0.000 1.013 12 E CA 0.198 56.625 56.400 0.045 0.000 0.866 12 E CB 0.076 29.783 29.700 0.012 0.000 0.832 12 E HN 0.457 nan 8.360 nan 0.000 0.500 13 L N 0.497 121.750 121.223 0.051 0.000 2.416 13 L HA 0.032 4.372 4.340 0.000 0.000 0.216 13 L C 0.934 177.855 176.870 0.084 0.000 1.098 13 L CA 0.165 55.044 54.840 0.066 0.000 0.840 13 L CB 0.135 42.197 42.059 0.004 0.000 0.981 13 L HN -0.030 nan 8.230 nan 0.000 0.462 14 D N 0.570 120.992 120.400 0.038 0.000 2.368 14 D HA -0.097 4.543 4.640 0.000 0.000 0.250 14 D C 1.311 177.588 176.300 -0.038 0.000 1.142 14 D CA 0.713 54.712 54.000 -0.001 0.000 0.925 14 D CB 0.104 40.895 40.800 -0.016 0.000 0.896 14 D HN 0.446 nan 8.370 nan 0.000 0.525 15 Q N -1.395 118.392 119.800 -0.021 0.000 2.164 15 Q HA 0.124 4.464 4.340 0.000 0.000 0.226 15 Q C 0.280 175.987 176.000 -0.488 0.000 0.813 15 Q CA 0.118 55.778 55.803 -0.238 0.000 0.978 15 Q CB 0.682 29.302 28.738 -0.196 0.000 1.149 15 Q HN 0.359 nan 8.270 nan 0.000 0.489 16 H N -1.246 117.814 119.070 -0.016 0.000 3.876 16 H HA 0.337 4.893 4.556 0.000 0.000 0.262 16 H C -0.187 175.121 175.328 -0.034 0.000 1.158 16 H CA 0.013 56.053 56.048 -0.012 0.000 1.170 16 H CB 1.481 31.238 29.762 -0.009 0.000 1.528 16 H HN -0.061 nan 8.280 nan 0.000 0.689 17 I N 1.536 122.144 120.570 0.064 0.000 2.854 17 I HA 0.149 4.319 4.170 0.000 0.000 0.280 17 I C -1.055 175.050 176.117 -0.019 0.000 1.482 17 I CA -0.632 60.673 61.300 0.009 0.000 0.884 17 I CB 1.295 39.300 38.000 0.007 0.000 1.600 17 I HN 0.030 nan 8.210 nan 0.000 0.585 18 I N 3.547 124.091 120.570 -0.043 0.000 2.634 18 I HA 0.701 4.871 4.170 0.000 0.000 0.284 18 I C 0.991 177.077 176.117 -0.051 0.000 1.124 18 I CA 1.345 62.615 61.300 -0.050 0.000 1.417 18 I CB 0.525 38.486 38.000 -0.064 0.000 1.396 18 I HN 0.673 nan 8.210 nan 0.000 0.571 19 G N 4.996 113.773 108.800 -0.039 0.000 2.418 19 G HA2 -0.018 3.942 3.960 0.000 0.000 0.206 19 G HA3 -0.018 3.942 3.960 0.000 0.000 0.206 19 G C -0.331 174.556 174.900 -0.020 0.000 1.202 19 G CA -0.249 44.831 45.100 -0.033 0.000 1.061 19 G HN 0.899 nan 8.290 nan 0.000 0.563 20 Q N -1.915 117.877 119.800 -0.014 0.000 1.233 20 Q HA 0.017 4.357 4.340 0.000 0.000 0.411 20 Q C 1.208 177.206 176.000 -0.003 0.000 1.001 20 Q CA 3.525 59.325 55.803 -0.005 0.000 0.547 20 Q CB -1.554 27.182 28.738 -0.004 0.000 4.952 20 Q HN 2.863 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 -0.051 4.269 4.320 0.000 0.000 0.100 21 A C 0.728 178.315 177.584 0.006 0.000 1.309 21 A CA 0.610 52.648 52.037 0.002 0.000 1.277 21 A CB -1.042 17.960 19.000 0.002 0.000 0.983 21 A HN 0.573 nan 8.150 nan 0.000 0.456 22 D N 1.477 121.882 120.400 0.008 0.000 2.280 22 D HA -0.075 4.565 4.640 0.000 0.000 0.206 22 D C 1.938 178.246 176.300 0.013 0.000 0.988 22 D CA 1.554 55.560 54.000 0.011 0.000 0.886 22 D CB -0.273 40.534 40.800 0.012 0.000 0.914 22 D HN 0.602 nan 8.370 nan 0.000 0.473 23 A N 1.978 124.805 122.820 0.011 0.000 1.821 23 A HA -0.240 4.080 4.320 0.000 0.000 0.215 23 A C 2.131 179.722 177.584 0.013 0.000 1.216 23 A CA 1.658 53.703 52.037 0.014 0.000 0.615 23 A CB -0.545 18.462 19.000 0.012 0.000 0.862 23 A HN 0.116 nan 8.150 nan 0.000 0.450 24 K N -0.582 119.821 120.400 0.005 0.000 2.015 24 K HA -0.241 4.079 4.320 0.000 0.000 0.216 24 K C 2.285 178.888 176.600 0.005 0.000 1.052 24 K CA 1.884 58.171 56.287 -0.000 0.000 0.937 24 K CB -0.355 32.142 32.500 -0.005 0.000 0.719 24 K HN 0.366 nan 8.250 nan 0.000 0.446 25 R N 0.263 120.767 120.500 0.007 0.000 2.162 25 R HA -0.250 4.090 4.340 0.000 0.000 0.245 25 R C 2.464 178.774 176.300 0.017 0.000 1.129 25 R CA 1.964 58.071 56.100 0.011 0.000 0.940 25 R CB -0.664 29.643 30.300 0.012 0.000 0.875 25 R HN 0.352 nan 8.270 nan 0.000 0.437 26 A N 0.200 123.032 122.820 0.020 0.000 2.015 26 A HA -0.072 4.248 4.320 0.000 0.000 0.219 26 A C 2.312 179.914 177.584 0.030 0.000 1.163 26 A CA 1.221 53.273 52.037 0.026 0.000 0.646 26 A CB -0.226 18.791 19.000 0.028 0.000 0.806 26 A HN 0.166 nan 8.150 nan 0.000 0.448 27 V N -0.238 119.691 119.914 0.024 0.000 2.427 27 V HA -0.211 3.909 4.120 0.000 0.000 0.248 27 V C 2.950 179.052 176.094 0.013 0.000 1.051 27 V CA 1.763 64.076 62.300 0.021 0.000 1.048 27 V CB -1.208 30.618 31.823 0.004 0.000 0.666 27 V HN 0.610 nan 8.190 nan 0.000 0.456 28 A N 1.433 124.258 122.820 0.010 0.000 1.832 28 A HA -0.151 4.169 4.320 0.000 0.000 0.214 28 A C 2.122 179.721 177.584 0.026 0.000 1.200 28 A CA 1.783 53.825 52.037 0.009 0.000 0.610 28 A CB -0.700 18.304 19.000 0.007 0.000 0.842 28 A HN 0.641 nan 8.150 nan 0.000 0.444 29 I N -2.320 118.270 120.570 0.032 0.000 2.730 29 I HA -0.180 3.990 4.170 0.000 0.000 0.266 29 I C 2.018 178.165 176.117 0.050 0.000 1.228 29 I CA 1.389 62.715 61.300 0.043 0.000 1.445 29 I CB -0.454 37.568 38.000 0.038 0.000 1.102 29 I HN 0.208 nan 8.210 nan 0.000 0.464 30 A N 1.417 124.265 122.820 0.046 0.000 1.935 30 A HA 0.036 4.356 4.320 0.000 0.000 0.214 30 A C 2.167 179.784 177.584 0.055 0.000 1.178 30 A CA 0.998 53.067 52.037 0.053 0.000 0.640 30 A CB -0.541 18.490 19.000 0.052 0.000 0.825 30 A HN 0.457 nan 8.150 nan 0.000 0.447 31 L N -0.555 120.694 121.223 0.042 0.000 2.179 31 L HA 0.095 4.435 4.340 0.000 0.000 0.208 31 L C 2.257 179.177 176.870 0.083 0.000 1.096 31 L CA 1.819 56.682 54.840 0.038 0.000 0.779 31 L CB -0.507 41.548 42.059 -0.005 0.000 0.922 31 L HN 0.334 nan 8.230 nan 0.000 0.443 32 R N -0.015 120.545 120.500 0.100 0.000 2.092 32 R HA -0.060 4.280 4.340 0.000 0.000 0.231 32 R C 1.826 178.241 176.300 0.192 0.000 1.119 32 R CA 1.424 57.632 56.100 0.179 0.000 0.970 32 R CB -0.539 29.846 30.300 0.142 0.000 0.864 32 R HN 0.397 nan 8.270 nan 0.000 0.440 33 N N 0.215 118.986 118.700 0.119 0.000 2.521 33 N HA -0.070 4.670 4.740 0.000 0.000 0.188 33 N C 0.976 176.541 175.510 0.091 0.000 1.146 33 N CA 0.471 53.574 53.050 0.088 0.000 0.893 33 N CB 0.073 38.598 38.487 0.063 0.000 0.975 33 N HN 0.238 nan 8.380 nan 0.000 0.451 34 R N -1.222 119.352 120.500 0.123 0.000 2.362 34 R HA 0.016 4.356 4.340 0.000 0.000 0.227 34 R C 1.245 177.651 176.300 0.177 0.000 0.905 34 R CA -0.052 56.115 56.100 0.112 0.000 1.067 34 R CB 0.163 30.517 30.300 0.090 0.000 1.078 34 R HN 0.157 nan 8.270 nan 0.000 0.516 35 W N 0.336 121.628 121.300 -0.013 0.000 2.922 35 W HA 0.145 4.805 4.660 0.000 0.000 0.260 35 W C 1.262 177.772 176.519 -0.015 0.000 1.088 35 W CA 0.299 57.635 57.345 -0.017 0.000 1.694 35 W CB 0.130 29.582 29.460 -0.014 0.000 1.064 35 W HN -0.212 nan 8.180 nan 0.000 0.611 36 R N 1.034 121.473 120.500 -0.103 0.000 2.249 36 R HA -0.125 4.215 4.340 0.000 0.000 0.230 36 R C 1.994 178.186 176.300 -0.181 0.000 1.121 36 R CA 1.277 57.215 56.100 -0.270 0.000 0.997 36 R CB -0.813 29.413 30.300 -0.122 0.000 0.867 36 R HN 0.373 nan 8.270 nan 0.000 0.465 37 R N -0.030 120.416 120.500 -0.090 0.000 2.161 37 R HA 0.000 4.340 4.340 0.000 0.000 0.213 37 R C 1.932 178.181 176.300 -0.084 0.000 1.055 37 R CA 0.563 56.625 56.100 -0.064 0.000 0.996 37 R CB -0.007 30.279 30.300 -0.022 0.000 0.901 37 R HN -0.020 nan 8.270 nan 0.000 0.456 38 M N 0.979 120.523 119.600 -0.093 0.000 2.123 38 M HA -0.051 4.429 4.480 0.000 0.000 0.263 38 M C 0.557 176.794 176.300 -0.105 0.000 1.069 38 M CA 1.702 56.959 55.300 -0.072 0.000 1.133 38 M CB 0.173 32.776 32.600 0.005 0.000 1.356 38 M HN -0.066 nan 8.290 nan 0.000 0.415 39 Q N 0.930 120.617 119.800 -0.188 0.000 3.047 39 Q HA 0.381 4.721 4.340 0.000 0.000 0.273 39 Q C -1.362 174.567 176.000 -0.118 0.000 1.243 39 Q CA 0.496 56.199 55.803 -0.166 0.000 0.929 39 Q CB -0.680 27.909 28.738 -0.250 0.000 1.721 39 Q HN 0.409 nan 8.270 nan 0.000 0.471 40 L N -0.094 121.082 121.223 -0.078 0.000 2.466 40 L HA 0.293 4.633 4.340 0.000 0.000 0.258 40 L C 0.409 177.263 176.870 -0.027 0.000 0.973 40 L CA -1.221 53.588 54.840 -0.051 0.000 0.826 40 L CB 2.108 44.139 42.059 -0.046 0.000 1.372 40 L HN 0.337 nan 8.230 nan 0.000 0.409 41 Q N 0.486 120.278 119.800 -0.013 0.000 3.001 41 Q HA -0.058 4.282 4.340 0.000 0.000 0.190 41 Q C 0.461 176.473 176.000 0.021 0.000 1.201 41 Q CA 0.112 55.915 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 0.618 nan 8.270 nan 0.000 0.706 42 E N 0.538 120.754 120.200 0.026 0.000 2.016 42 E HA -0.043 4.307 4.350 0.000 0.000 0.190 42 E C -1.004 175.692 176.600 0.160 0.000 0.985 42 E CA 1.020 57.444 56.400 0.040 0.000 0.802 42 E CB -1.203 28.488 29.700 -0.015 0.000 0.762 42 E HN 0.463 nan 8.360 nan 0.000 0.448 43 P HA -0.165 nan 4.420 nan 0.000 0.205 43 P C 0.332 177.717 177.300 0.142 0.000 1.181 43 P CA 1.319 64.545 63.100 0.209 0.000 0.933 43 P CB -0.097 31.663 31.700 0.100 0.000 0.775 44 L N -0.725 120.534 121.223 0.060 0.000 3.163 44 L HA 0.038 4.378 4.340 0.000 0.000 0.261 44 L C 1.990 178.872 176.870 0.019 0.000 1.313 44 L CA 0.542 55.392 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 -0.592 119.948 120.500 0.066 0.000 3.372 45 R HA -0.014 4.326 4.340 0.000 0.000 0.150 45 R C 2.213 178.557 176.300 0.074 0.000 0.739 45 R CA 0.009 56.137 56.100 0.047 0.000 1.041 45 R CB -0.033 30.296 30.300 0.047 0.000 1.530 45 R HN 0.516 nan 8.270 nan 0.000 0.534 46 H N 1.552 120.650 119.070 0.046 0.000 2.561 46 H HA -0.007 4.549 4.556 0.000 0.000 0.278 46 H C -0.537 174.951 175.328 0.266 0.000 1.014 46 H CA 0.964 57.127 56.048 0.193 0.000 1.211 46 H CB 0.024 29.880 29.762 0.157 0.000 1.365 46 H HN 0.427 nan 8.280 nan 0.000 0.594 47 E N 0.225 120.274 120.200 -0.252 0.000 3.303 47 E HA 0.429 4.779 4.350 0.000 0.000 0.215 47 E C -0.898 175.666 176.600 -0.059 0.000 1.181 47 E CA -0.713 55.562 56.400 -0.209 0.000 0.998 47 E CB 0.959 30.424 29.700 -0.391 0.000 1.312 47 E HN 0.083 nan 8.360 nan 0.000 0.412 48 V N 1.919 121.860 119.914 0.045 0.000 4.466 48 V HA 0.053 4.173 4.120 0.000 0.000 0.679 48 V C -0.422 175.733 176.094 0.101 0.000 2.033 48 V CA -0.162 62.166 62.300 0.046 0.000 3.119 48 V CB 0.782 32.619 31.823 0.024 0.000 0.977 48 V HN 0.593 nan 8.190 nan 0.000 0.641 49 T N 4.553 119.170 114.554 0.104 0.000 2.867 49 T HA 0.079 4.429 4.350 0.000 0.000 0.290 49 T C -2.040 172.725 174.700 0.108 0.000 1.025 49 T CA 0.396 62.566 62.100 0.116 0.000 1.146 49 T CB 0.449 69.348 68.868 0.053 0.000 1.024 49 T HN 0.497 nan 8.240 nan 0.000 0.519 50 P HA 0.067 nan 4.420 nan 0.000 0.272 50 P C -0.240 177.117 177.300 0.095 0.000 1.243 50 P CA -0.179 62.984 63.100 0.106 0.000 0.803 50 P CB 0.409 32.175 31.700 0.110 0.000 0.974 51 K N 2.151 122.602 120.400 0.085 0.000 2.354 51 K HA 0.285 4.605 4.320 0.000 0.000 0.257 51 K C -0.118 176.538 176.600 0.093 0.000 1.062 51 K CA -0.349 55.985 56.287 0.078 0.000 0.971 51 K CB -0.109 32.427 32.500 0.060 0.000 1.305 51 K HN 0.351 nan 8.250 nan 0.000 0.449 52 N N 2.357 121.128 118.700 0.118 0.000 2.381 52 N HA 0.160 4.900 4.740 0.000 0.000 0.241 52 N C 0.232 175.805 175.510 0.106 0.000 1.279 52 N CA 0.351 53.490 53.050 0.148 0.000 0.896 52 N CB 0.931 39.536 38.487 0.197 0.000 1.118 52 N HN 0.381 nan 8.380 nan 0.000 0.438 53 I N 1.093 121.733 120.570 0.116 0.000 2.646 53 I HA 0.374 4.544 4.170 0.000 0.000 0.299 53 I C -0.471 175.681 176.117 0.058 0.000 1.036 53 I CA -0.707 60.642 61.300 0.082 0.000 1.074 53 I CB 1.836 39.890 38.000 0.090 0.000 1.258 53 I HN 0.109 nan 8.210 nan 0.000 0.430 54 L N 5.561 126.791 121.223 0.012 0.000 2.372 54 L HA 0.506 4.846 4.340 0.000 0.000 0.273 54 L C -0.662 176.160 176.870 -0.080 0.000 0.989 54 L CA -0.389 54.417 54.840 -0.057 0.000 0.841 54 L CB 1.656 43.660 42.059 -0.093 0.000 1.225 54 L HN 0.502 nan 8.230 nan 0.000 0.414 55 M N 4.778 124.332 119.600 -0.077 0.000 2.108 55 M HA 0.400 4.880 4.480 0.000 0.000 0.347 55 M C -0.469 175.742 176.300 -0.148 0.000 1.326 55 M CA -0.116 55.150 55.300 -0.057 0.000 1.126 55 M CB 1.069 33.694 32.600 0.041 0.000 1.606 55 M HN 0.450 nan 8.290 nan 0.000 0.462 56 I N 3.453 123.944 120.570 -0.133 0.000 2.291 56 I HA 0.586 4.756 4.170 0.000 0.000 0.290 56 I C 0.486 176.573 176.117 -0.050 0.000 1.050 56 I CA -0.236 60.973 61.300 -0.151 0.000 1.245 56 I CB 0.855 38.787 38.000 -0.112 0.000 1.405 56 I HN 0.794 nan 8.210 nan 0.000 0.478 57 G N 6.076 114.858 108.800 -0.030 0.000 2.579 57 G HA2 0.437 4.397 3.960 0.000 0.000 0.292 57 G HA3 0.437 4.397 3.960 0.000 0.000 0.292 57 G C -3.160 171.762 174.900 0.036 0.000 1.484 57 G CA -0.841 44.268 45.100 0.016 0.000 0.813 57 G HN 0.194 nan 8.290 nan 0.000 0.515 58 P HA 0.156 nan 4.420 nan 0.000 0.279 58 P C 0.223 177.561 177.300 0.064 0.000 1.278 58 P CA 0.405 63.544 63.100 0.065 0.000 0.846 58 P CB 0.336 32.082 31.700 0.077 0.000 1.218 59 T N -0.280 114.315 114.554 0.069 0.000 3.053 59 T HA 0.529 4.879 4.350 0.000 0.000 0.363 59 T C 0.548 175.289 174.700 0.068 0.000 1.239 59 T CA 0.303 62.443 62.100 0.066 0.000 1.071 59 T CB -0.077 68.828 68.868 0.060 0.000 1.089 59 T HN 0.690 nan 8.240 nan 0.000 0.527 60 G N 1.120 109.957 108.800 0.062 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 1.075 175.988 174.900 0.023 0.000 0.994 60 G CA 0.085 45.214 45.100 0.047 0.000 0.795 60 G HN 0.816 nan 8.290 nan 0.000 0.518 61 V N 0.090 120.026 119.914 0.037 0.000 3.444 61 V HA 0.494 4.614 4.120 0.000 0.000 0.271 61 V C 1.356 177.451 176.094 0.003 0.000 1.188 61 V CA 0.979 63.287 62.300 0.013 0.000 1.168 61 V CB -0.804 31.039 31.823 0.033 0.000 0.810 61 V HN 2.225 nan 8.190 nan 0.000 0.500 62 G N 0.766 109.578 108.800 0.021 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 -0.052 174.878 174.900 0.050 0.000 1.046 62 G CA 0.261 45.376 45.100 0.025 0.000 0.933 62 G HN 0.509 nan 8.290 nan 0.000 0.424 63 K N 0.501 120.966 120.400 0.109 0.000 2.474 63 K HA 0.130 4.450 4.320 0.000 0.000 0.204 63 K C 2.220 178.954 176.600 0.224 0.000 1.220 63 K CA 0.775 57.178 56.287 0.193 0.000 0.966 63 K CB 0.585 33.236 32.500 0.251 0.000 1.049 63 K HN 0.397 nan 8.250 nan 0.000 0.554 64 T N 1.284 115.920 114.554 0.136 0.000 3.009 64 T HA 0.009 4.359 4.350 0.000 0.000 0.258 64 T C 1.454 176.019 174.700 -0.225 0.000 1.063 64 T CA 0.707 62.721 62.100 -0.145 0.000 1.139 64 T CB 0.171 69.131 68.868 0.153 0.000 0.890 64 T HN 0.064 nan 8.240 nan 0.000 0.471 65 E N 1.441 121.582 120.200 -0.097 0.000 2.051 65 E HA -0.003 4.347 4.350 0.000 0.000 0.192 65 E C 2.082 178.579 176.600 -0.171 0.000 0.991 65 E CA 0.861 57.194 56.400 -0.112 0.000 0.799 65 E CB -0.285 29.387 29.700 -0.046 0.000 0.748 65 E HN 0.489 nan 8.360 nan 0.000 0.449 66 I N 0.498 120.987 120.570 -0.135 0.000 2.916 66 I HA -0.178 3.992 4.170 0.000 0.000 0.267 66 I C 2.010 178.003 176.117 -0.207 0.000 1.263 66 I CA 0.677 61.898 61.300 -0.131 0.000 1.471 66 I CB -0.156 37.811 38.000 -0.056 0.000 1.089 66 I HN -0.030 nan 8.210 nan 0.000 0.468 67 A N 0.305 122.920 122.820 -0.341 0.000 2.140 67 A HA 0.010 4.330 4.320 0.000 0.000 0.209 67 A C 2.342 179.482 177.584 -0.741 0.000 1.181 67 A CA 0.119 51.899 52.037 -0.429 0.000 0.824 67 A CB -0.138 18.420 19.000 -0.736 0.000 0.879 67 A HN 0.273 nan 8.150 nan 0.000 0.480 68 R N -0.658 119.412 120.500 -0.716 0.000 2.100 68 R HA 0.084 4.424 4.340 0.000 0.000 0.220 68 R C 0.742 176.654 176.300 -0.647 0.000 1.091 68 R CA 0.343 55.883 56.100 -0.933 0.000 0.986 68 R CB 0.023 30.068 30.300 -0.425 0.000 0.888 68 R HN 0.068 nan 8.270 nan 0.000 0.444 69 R N 1.125 121.368 120.500 -0.429 0.000 3.298 69 R HA 0.064 4.404 4.340 0.000 0.000 0.249 69 R C 0.079 176.200 176.300 -0.299 0.000 1.563 69 R CA 0.180 56.075 56.100 -0.342 0.000 1.378 69 R CB 0.103 30.232 30.300 -0.284 0.000 1.250 69 R HN 0.202 nan 8.270 nan 0.000 0.580 70 L N -1.802 119.200 121.223 -0.369 0.000 3.520 70 L HA 0.334 4.674 4.340 0.000 0.000 0.323 70 L C 0.871 177.569 176.870 -0.286 0.000 1.246 70 L CA 0.325 55.002 54.840 -0.272 0.000 1.085 70 L CB 0.818 42.741 42.059 -0.226 0.000 1.477 70 L HN 0.079 nan 8.230 nan 0.000 0.624 71 A N -1.193 121.398 122.820 -0.382 0.000 1.997 71 A HA 0.287 4.607 4.320 0.000 0.000 0.198 71 A C 1.771 179.231 177.584 -0.206 0.000 1.449 71 A CA 0.052 51.911 52.037 -0.297 0.000 0.908 71 A CB 0.164 18.892 19.000 -0.454 0.000 0.984 71 A HN 0.068 nan 8.150 nan 0.000 0.487 72 K N -0.335 119.923 120.400 -0.236 0.000 2.243 72 K HA 0.212 4.532 4.320 0.000 0.000 0.201 72 K C -0.186 176.320 176.600 -0.158 0.000 1.051 72 K CA 0.622 56.805 56.287 -0.174 0.000 0.970 72 K CB -0.043 32.347 32.500 -0.184 0.000 0.755 72 K HN 0.335 nan 8.250 nan 0.000 0.465 73 L N 0.191 121.307 121.223 -0.179 0.000 3.048 73 L HA 0.290 4.630 4.340 0.000 0.000 0.234 73 L C 0.372 177.159 176.870 -0.138 0.000 1.318 73 L CA -0.089 54.661 54.840 -0.149 0.000 1.109 73 L CB 0.660 42.626 42.059 -0.154 0.000 1.480 73 L HN 0.077 nan 8.230 nan 0.000 0.495 74 A N -0.565 122.176 122.820 -0.131 0.000 2.399 74 A HA 0.053 4.373 4.320 0.000 0.000 0.218 74 A C 0.543 178.065 177.584 -0.103 0.000 2.864 74 A CA -0.398 51.566 52.037 -0.122 0.000 1.547 74 A CB -0.806 18.123 19.000 -0.118 0.000 0.283 74 A HN 0.344 nan 8.150 nan 0.000 0.542 75 N N -0.102 118.540 118.700 -0.098 0.000 2.513 75 N HA 0.034 4.774 4.740 0.000 0.000 0.300 75 N C -0.392 175.086 175.510 -0.054 0.000 1.359 75 N CA 0.645 53.651 53.050 -0.073 0.000 0.673 75 N CB -0.263 38.185 38.487 -0.066 0.000 0.980 75 N HN 1.825 nan 8.380 nan 0.000 0.515 76 A N 3.533 126.330 122.820 -0.039 0.000 2.583 76 A HA 0.542 4.862 4.320 0.000 0.000 0.298 76 A C -2.906 174.693 177.584 0.025 0.000 1.055 76 A CA -0.960 51.071 52.037 -0.011 0.000 0.714 76 A CB 1.263 20.255 19.000 -0.012 0.000 1.277 76 A HN 0.179 nan 8.150 nan 0.000 0.406 77 P HA 0.321 nan 4.420 nan 0.000 0.262 77 P C -0.981 176.398 177.300 0.131 0.000 1.199 77 P CA 0.653 63.784 63.100 0.052 0.000 0.763 77 P CB -0.037 31.667 31.700 0.007 0.000 0.790 78 F N 5.400 125.324 119.950 -0.043 0.000 2.556 78 F HA 0.770 5.297 4.527 0.000 0.000 0.327 78 F C -0.673 175.121 175.800 -0.009 0.000 1.059 78 F CA -1.294 56.685 58.000 -0.035 0.000 0.953 78 F CB 1.221 40.189 39.000 -0.053 0.000 1.227 78 F HN 0.144 nan 8.300 nan 0.000 0.478 79 I N 3.813 123.897 120.570 -0.810 0.000 2.750 79 I HA 0.246 4.416 4.170 0.000 0.000 0.284 79 I C -1.896 173.879 176.117 -0.571 0.000 1.498 79 I CA -0.417 60.573 61.300 -0.515 0.000 1.078 79 I CB 1.470 39.346 38.000 -0.207 0.000 1.423 79 I HN 0.608 nan 8.210 nan 0.000 0.423 80 K N 6.885 127.064 120.400 -0.367 0.000 2.182 80 K HA 0.888 5.208 4.320 0.000 0.000 0.262 80 K C -1.293 175.287 176.600 -0.033 0.000 0.957 80 K CA -0.673 55.554 56.287 -0.099 0.000 0.842 80 K CB 1.526 34.075 32.500 0.081 0.000 1.099 80 K HN 0.508 nan 8.250 nan 0.000 0.438 81 V N 0.264 120.167 119.914 -0.019 0.000 2.823 81 V HA 0.535 4.655 4.120 0.000 0.000 0.312 81 V C -1.105 174.970 176.094 -0.032 0.000 1.072 81 V CA -0.965 61.322 62.300 -0.022 0.000 0.937 81 V CB 1.671 33.480 31.823 -0.023 0.000 1.013 81 V HN 0.818 nan 8.190 nan 0.000 0.430 82 E N 2.661 122.851 120.200 -0.017 0.000 2.101 82 E HA 0.720 5.070 4.350 0.000 0.000 0.260 82 E C 0.347 176.937 176.600 -0.017 0.000 0.897 82 E CA 0.094 56.484 56.400 -0.017 0.000 0.744 82 E CB 0.993 30.695 29.700 0.002 0.000 1.140 82 E HN 1.255 nan 8.360 nan 0.000 0.419 96 V N 1.467 121.382 119.914 0.002 0.000 2.788 96 V HA 0.061 4.181 4.120 0.000 0.000 0.241 96 V C 1.030 177.130 176.094 0.011 0.000 1.083 96 V CA 1.149 63.450 62.300 0.001 0.000 1.103 96 V CB -0.100 31.720 31.823 -0.005 0.000 0.800 96 V HN 0.686 nan 8.190 nan 0.000 0.476 97 D N 1.330 121.738 120.400 0.013 0.000 2.312 97 D HA -0.102 4.538 4.640 0.000 0.000 0.211 97 D C 2.278 178.590 176.300 0.020 0.000 0.964 97 D CA 1.505 55.518 54.000 0.021 0.000 0.877 97 D CB -0.059 40.753 40.800 0.019 0.000 0.924 97 D HN 0.581 nan 8.370 nan 0.000 0.515 98 S N 0.534 116.242 115.700 0.014 0.000 2.493 98 S HA -0.119 4.351 4.470 0.000 0.000 0.243 98 S C 2.029 176.635 174.600 0.009 0.000 0.991 98 S CA 0.353 58.560 58.200 0.011 0.000 0.957 98 S CB -0.603 62.602 63.200 0.008 0.000 0.756 98 S HN 0.299 nan 8.310 nan 0.000 0.521 99 I N 0.405 120.985 120.570 0.017 0.000 2.546 99 I HA -0.057 4.113 4.170 0.000 0.000 0.255 99 I C 1.985 178.113 176.117 0.019 0.000 1.163 99 I CA 0.709 62.021 61.300 0.020 0.000 1.457 99 I CB -0.235 37.794 38.000 0.047 0.000 1.092 99 I HN 0.314 nan 8.210 nan 0.000 0.434 100 I N 0.321 120.906 120.570 0.025 0.000 2.556 100 I HA -0.093 4.077 4.170 0.000 0.000 0.251 100 I C 2.565 178.677 176.117 -0.008 0.000 1.105 100 I CA 0.989 62.297 61.300 0.014 0.000 1.436 100 I CB -1.000 37.018 38.000 0.031 0.000 1.139 100 I HN 0.195 nan 8.210 nan 0.000 0.438 101 R N 1.081 121.581 120.500 -0.000 0.000 2.170 101 R HA -0.217 4.123 4.340 0.000 0.000 0.242 101 R C 1.237 177.524 176.300 -0.022 0.000 1.145 101 R CA 1.872 57.968 56.100 -0.006 0.000 0.984 101 R CB 0.039 30.346 30.300 0.011 0.000 0.869 101 R HN 0.302 nan 8.270 nan 0.000 0.455 102 D N -0.218 120.171 120.400 -0.019 0.000 2.346 102 D HA -0.065 4.575 4.640 0.000 0.000 0.206 102 D C 1.472 177.749 176.300 -0.038 0.000 1.001 102 D CA 0.255 54.240 54.000 -0.024 0.000 0.871 102 D CB 0.079 40.869 40.800 -0.017 0.000 0.943 102 D HN 0.162 nan 8.370 nan 0.000 0.518 103 L N 0.399 121.597 121.223 -0.042 0.000 2.217 103 L HA -0.002 4.338 4.340 0.000 0.000 0.211 103 L C 1.805 178.639 176.870 -0.060 0.000 1.107 103 L CA 1.473 56.284 54.840 -0.048 0.000 0.783 103 L CB -0.406 41.625 42.059 -0.047 0.000 0.919 103 L HN -0.121 nan 8.230 nan 0.000 0.442 104 T N -1.232 113.269 114.554 -0.088 0.000 2.937 104 T HA -0.065 4.285 4.350 0.000 0.000 0.260 104 T C 1.163 175.752 174.700 -0.185 0.000 1.051 104 T CA 1.199 63.205 62.100 -0.157 0.000 1.141 104 T CB -0.162 68.572 68.868 -0.224 0.000 0.879 104 T HN 0.276 nan 8.240 nan 0.000 0.459 105 D N 0.871 121.195 120.400 -0.126 0.000 2.371 105 D HA 0.034 4.674 4.640 0.000 0.000 0.221 105 D C 1.483 177.762 176.300 -0.035 0.000 0.986 105 D CA 0.450 54.406 54.000 -0.072 0.000 0.899 105 D CB 0.033 40.819 40.800 -0.023 0.000 0.902 105 D HN 0.232 nan 8.370 nan 0.000 0.530 106 S N -1.390 114.289 115.700 -0.036 0.000 2.663 106 S HA 0.499 4.969 4.470 0.000 0.000 0.243 106 S C 1.087 175.681 174.600 -0.009 0.000 1.009 106 S CA 0.137 58.332 58.200 -0.008 0.000 0.988 106 S CB 0.199 63.403 63.200 0.007 0.000 0.896 106 S HN 0.181 nan 8.310 nan 0.000 0.502 107 A N 1.211 124.011 122.820 -0.033 0.000 1.999 107 A HA 0.349 4.669 4.320 0.000 0.000 0.200 107 A C 1.871 179.443 177.584 -0.019 0.000 1.363 107 A CA 0.104 52.123 52.037 -0.029 0.000 0.844 107 A CB -0.265 18.706 19.000 -0.050 0.000 0.954 107 A HN 0.475 nan 8.150 nan 0.000 0.481 108 M N 0.855 120.442 119.600 -0.022 0.000 2.117 108 M HA -0.102 4.378 4.480 0.000 0.000 0.262 108 M C 1.772 178.084 176.300 0.021 0.000 1.065 108 M CA 1.451 56.762 55.300 0.018 0.000 1.114 108 M CB -1.294 31.346 32.600 0.065 0.000 1.361 108 M HN 0.371 nan 8.290 nan 0.000 0.408 109 K N 0.321 120.730 120.400 0.015 0.000 1.987 109 K HA -0.146 4.174 4.320 0.000 0.000 0.216 109 K C 2.068 178.672 176.600 0.006 0.000 1.051 109 K CA 1.283 57.578 56.287 0.013 0.000 0.942 109 K CB -0.525 31.981 32.500 0.011 0.000 0.722 109 K HN 0.270 nan 8.250 nan 0.000 0.444 110 L N 1.048 122.272 121.223 0.001 0.000 2.261 110 L HA -0.183 4.157 4.340 0.000 0.000 0.216 110 L C 2.098 178.965 176.870 -0.004 0.000 1.114 110 L CA 0.706 55.542 54.840 -0.005 0.000 0.777 110 L CB -0.104 41.949 42.059 -0.010 0.000 0.910 110 L HN 0.076 nan 8.230 nan 0.000 0.440 111 V N -1.225 118.690 119.914 0.002 0.000 2.599 111 V HA -0.120 4.000 4.120 0.000 0.000 0.245 111 V C 2.219 178.318 176.094 0.008 0.000 1.046 111 V CA 0.994 63.297 62.300 0.005 0.000 1.065 111 V CB -0.430 31.399 31.823 0.011 0.000 0.703 111 V HN 0.379 nan 8.190 nan 0.000 0.464 112 R N -0.221 120.286 120.500 0.012 0.000 2.313 112 R HA 0.068 4.408 4.340 0.000 0.000 0.199 112 R C 1.691 177.995 176.300 0.007 0.000 0.958 112 R CA 0.430 56.538 56.100 0.013 0.000 1.047 112 R CB 0.183 30.495 30.300 0.020 0.000 0.955 112 R HN 0.546 nan 8.270 nan 0.000 0.481 113 Q N -1.427 118.374 119.800 0.002 0.000 2.245 113 Q HA 0.095 4.435 4.340 0.000 0.000 0.236 113 Q C 1.084 177.081 176.000 -0.006 0.000 0.842 113 Q CA -0.040 55.762 55.803 -0.002 0.000 0.945 113 Q CB 1.109 29.845 28.738 -0.004 0.000 1.122 113 Q HN 0.214 nan 8.270 nan 0.000 0.506 114 Q N 0.108 119.905 119.800 -0.006 0.000 2.396 114 Q HA 0.055 4.395 4.340 0.000 0.000 0.209 114 Q C 0.688 176.684 176.000 -0.006 0.000 0.906 114 Q CA 0.589 56.386 55.803 -0.009 0.000 0.927 114 Q CB 0.892 29.623 28.738 -0.012 0.000 1.069 114 Q HN 0.223 nan 8.270 nan 0.000 0.523 115 E N 0.422 120.621 120.200 -0.002 0.000 2.370 115 E HA 0.065 4.415 4.350 0.000 0.000 0.194 115 E C 0.368 176.968 176.600 0.000 0.000 1.057 115 E CA -0.087 56.313 56.400 0.000 0.000 1.011 115 E CB 0.325 30.027 29.700 0.004 0.000 1.132 115 E HN 0.130 nan 8.360 nan 0.000 0.450 116 I N -0.442 120.127 120.570 -0.002 0.000 3.976 116 I HA 0.132 4.302 4.170 0.000 0.000 0.337 116 I C 1.117 177.231 176.117 -0.004 0.000 1.359 116 I CA 0.197 61.496 61.300 -0.002 0.000 1.098 116 I CB 0.560 38.559 38.000 -0.002 0.000 1.027 116 I HN -0.016 nan 8.210 nan 0.000 0.394 117 A N -0.497 122.320 122.820 -0.004 0.000 2.498 117 A HA 0.270 4.590 4.320 0.000 0.000 0.238 117 A C 1.654 179.236 177.584 -0.004 0.000 1.225 117 A CA 0.018 52.052 52.037 -0.005 0.000 0.978 117 A CB 0.091 19.086 19.000 -0.008 0.000 1.142 117 A HN 0.149 nan 8.150 nan 0.000 0.552 118 K N 0.311 120.709 120.400 -0.003 0.000 2.402 118 K HA 0.317 4.637 4.320 0.000 0.000 0.204 118 K C -0.043 176.557 176.600 -0.001 0.000 1.056 118 K CA 0.539 56.825 56.287 -0.002 0.000 1.069 118 K CB -0.003 32.495 32.500 -0.002 0.000 0.888 118 K HN 0.525 nan 8.250 nan 0.000 0.546 237 P HA 0.106 nan 4.420 nan 0.000 0.215 237 P C 0.684 177.983 177.300 -0.001 0.000 1.160 237 P CA 0.588 63.687 63.100 -0.003 0.000 0.869 237 P CB 0.379 32.072 31.700 -0.012 0.000 0.782 238 E N -0.336 119.863 120.200 -0.002 0.000 2.463 238 E HA -0.169 4.181 4.350 0.000 0.000 0.201 238 E C 1.428 178.032 176.600 0.008 0.000 1.045 238 E CA 0.897 57.297 56.400 0.001 0.000 0.872 238 E CB 0.103 29.802 29.700 -0.001 0.000 0.797 238 E HN 0.370 nan 8.360 nan 0.000 0.538 239 E N -0.094 120.112 120.200 0.011 0.000 2.306 239 E HA 0.018 4.368 4.350 0.000 0.000 0.201 239 E C 1.553 178.166 176.600 0.022 0.000 0.874 239 E CA -0.084 56.325 56.400 0.014 0.000 0.972 239 E CB -0.021 29.686 29.700 0.011 0.000 0.957 239 E HN 0.057 nan 8.360 nan 0.000 0.492 240 L N 1.130 122.368 121.223 0.024 0.000 2.456 240 L HA 0.043 4.383 4.340 0.000 0.000 0.224 240 L C 1.796 178.700 176.870 0.057 0.000 1.148 240 L CA 1.504 56.365 54.840 0.035 0.000 0.825 240 L CB -0.164 41.915 42.059 0.033 0.000 0.937 240 L HN 0.002 nan 8.230 nan 0.000 0.450 241 K N -0.882 119.548 120.400 0.050 0.000 2.076 241 K HA -0.125 4.195 4.320 0.000 0.000 0.204 241 K C 1.357 178.000 176.600 0.071 0.000 1.051 241 K CA 0.994 57.324 56.287 0.071 0.000 0.949 241 K CB 0.145 32.665 32.500 0.033 0.000 0.726 241 K HN 0.240 nan 8.250 nan 0.000 0.443 242 Q N 0.183 120.010 119.800 0.045 0.000 2.225 242 Q HA 0.098 4.438 4.340 0.000 0.000 0.259 242 Q C 0.231 176.250 176.000 0.032 0.000 0.872 242 Q CA 0.055 55.881 55.803 0.039 0.000 1.042 242 Q CB 0.930 29.686 28.738 0.029 0.000 1.142 242 Q HN 0.087 nan 8.270 nan 0.000 0.463 243 K N -1.848 118.572 120.400 0.034 0.000 2.493 243 K HA 0.385 4.705 4.320 0.000 0.000 0.201 243 K C 1.258 177.873 176.600 0.025 0.000 1.355 243 K CA 1.002 57.305 56.287 0.026 0.000 0.953 243 K CB -0.109 32.404 32.500 0.023 0.000 1.316 243 K HN 0.042 nan 8.250 nan 0.000 0.522 244 A N 0.620 123.460 122.820 0.033 0.000 2.123 244 A HA 0.210 4.530 4.320 0.000 0.000 0.214 244 A C 1.766 179.357 177.584 0.012 0.000 1.152 244 A CA 0.616 52.667 52.037 0.023 0.000 0.728 244 A CB -0.458 18.564 19.000 0.037 0.000 0.814 244 A HN 0.301 nan 8.150 nan 0.000 0.464 245 I N -0.450 120.135 120.570 0.025 0.000 3.251 245 I HA -0.080 4.090 4.170 0.000 0.000 0.277 245 I C 0.632 176.762 176.117 0.022 0.000 1.268 245 I CA 0.776 62.088 61.300 0.020 0.000 1.449 245 I CB 0.009 38.033 38.000 0.040 0.000 1.083 245 I HN 0.193 nan 8.210 nan 0.000 0.464 246 D N 0.553 120.967 120.400 0.023 0.000 2.349 246 D HA 0.114 4.754 4.640 0.000 0.000 0.214 246 D C 1.677 177.988 176.300 0.018 0.000 1.063 246 D CA 0.242 54.256 54.000 0.024 0.000 0.847 246 D CB 0.454 41.267 40.800 0.023 0.000 0.933 246 D HN 0.200 nan 8.370 nan 0.000 0.513 247 A N -0.257 122.570 122.820 0.011 0.000 2.303 247 A HA 0.231 4.551 4.320 0.000 0.000 0.217 247 A C 1.664 179.248 177.584 -0.000 0.000 1.205 247 A CA 0.170 52.209 52.037 0.005 0.000 0.875 247 A CB 0.413 19.413 19.000 0.000 0.000 0.910 247 A HN 0.127 nan 8.150 nan 0.000 0.501 248 V N -0.981 118.933 119.914 0.000 0.000 2.840 248 V HA -0.046 4.074 4.120 0.000 0.000 0.234 248 V C 2.005 178.104 176.094 0.008 0.000 1.159 248 V CA 1.026 63.322 62.300 -0.008 0.000 1.194 248 V CB -0.564 31.246 31.823 -0.023 0.000 0.971 248 V HN 0.502 nan 8.190 nan 0.000 0.494 249 E N 0.130 120.345 120.200 0.026 0.000 2.169 249 E HA -0.366 3.984 4.350 0.000 0.000 0.202 249 E C 2.026 178.680 176.600 0.090 0.000 1.016 249 E CA 2.178 58.615 56.400 0.060 0.000 0.817 249 E CB 0.058 29.803 29.700 0.075 0.000 0.736 249 E HN 0.501 nan 8.360 nan 0.000 0.462 250 Q N 0.165 120.000 119.800 0.058 0.000 2.514 250 Q HA 0.072 4.412 4.340 0.000 0.000 0.208 250 Q C 0.008 176.028 176.000 0.033 0.000 0.938 250 Q CA 0.479 56.314 55.803 0.053 0.000 0.892 250 Q CB 0.617 29.369 28.738 0.024 0.000 1.050 250 Q HN -0.009 nan 8.270 nan 0.000 0.595 251 N N 1.398 120.108 118.700 0.016 0.000 2.663 251 N HA 0.395 5.135 4.740 0.000 0.000 0.250 251 N C -0.974 174.532 175.510 -0.006 0.000 1.129 251 N CA 0.450 53.502 53.050 0.005 0.000 0.995 251 N CB 0.829 39.315 38.487 -0.001 0.000 1.324 251 N HN 0.301 nan 8.380 nan 0.000 0.512 252 G N 1.164 109.950 108.800 -0.022 0.000 2.741 252 G HA2 0.590 4.551 3.960 0.000 0.000 0.293 252 G HA3 0.590 4.551 3.960 0.000 0.000 0.293 252 G C -0.775 174.080 174.900 -0.075 0.000 1.457 252 G CA -0.438 44.633 45.100 -0.049 0.000 1.098 252 G HN 0.334 nan 8.290 nan 0.000 0.536 253 I N 2.423 122.988 120.570 -0.008 0.000 2.410 253 I HA 0.319 4.489 4.170 0.000 0.000 0.286 253 I C -0.449 175.676 176.117 0.013 0.000 1.009 253 I CA -1.016 60.313 61.300 0.047 0.000 1.111 253 I CB 2.177 40.320 38.000 0.237 0.000 1.262 253 I HN 0.115 nan 8.210 nan 0.000 0.443 254 V N 6.223 126.089 119.914 -0.079 0.000 2.435 254 V HA 0.397 4.517 4.120 0.000 0.000 0.290 254 V C -0.678 175.529 176.094 0.189 0.000 1.030 254 V CA -0.688 61.605 62.300 -0.012 0.000 0.881 254 V CB 1.802 33.649 31.823 0.040 0.000 0.983 254 V HN 0.425 nan 8.190 nan 0.000 0.445 255 F N 5.578 125.457 119.950 -0.118 0.000 2.449 255 F HA 0.651 5.178 4.527 0.000 0.000 0.342 255 F C -0.199 175.586 175.800 -0.023 0.000 1.127 255 F CA -1.184 56.792 58.000 -0.040 0.000 0.975 255 F CB 1.324 40.266 39.000 -0.096 0.000 1.146 255 F HN 0.356 nan 8.300 nan 0.000 0.444 256 I N 5.369 125.697 120.570 -0.403 0.000 2.361 256 I HA 0.160 4.330 4.170 0.000 0.000 0.282 256 I C -0.453 175.349 176.117 -0.526 0.000 1.075 256 I CA -0.639 60.465 61.300 -0.327 0.000 1.205 256 I CB 0.597 38.497 38.000 -0.166 0.000 1.406 256 I HN 0.458 nan 8.210 nan 0.000 0.481 257 D N 6.170 126.293 120.400 -0.461 0.000 2.372 257 D HA 0.025 4.665 4.640 0.000 0.000 0.243 257 D C 0.151 176.356 176.300 -0.158 0.000 1.121 257 D CA 0.464 54.261 54.000 -0.338 0.000 0.898 257 D CB 0.771 41.514 40.800 -0.094 0.000 1.202 257 D HN 0.359 nan 8.370 nan 0.000 0.428 258 E N 1.845 121.986 120.200 -0.099 0.000 2.596 258 E HA -0.246 4.104 4.350 0.000 0.000 0.154 258 E C 0.449 177.045 176.600 -0.007 0.000 1.849 258 E CA 0.218 56.606 56.400 -0.020 0.000 0.629 258 E CB -0.992 28.712 29.700 0.006 0.000 1.066 258 E HN 0.580 nan 8.360 nan 0.000 0.334 259 I N 1.329 121.911 120.570 0.020 0.000 2.731 259 I HA -0.159 4.011 4.170 0.000 0.000 0.260 259 I C 1.945 178.155 176.117 0.155 0.000 1.138 259 I CA 0.712 62.047 61.300 0.057 0.000 1.461 259 I CB 0.143 38.167 38.000 0.040 0.000 1.128 259 I HN 0.303 nan 8.210 nan 0.000 0.438 260 D N 1.338 121.940 120.400 0.337 0.000 2.191 260 D HA -0.299 4.341 4.640 0.000 0.000 0.195 260 D C 1.346 177.666 176.300 0.033 0.000 1.003 260 D CA 1.156 55.290 54.000 0.224 0.000 0.867 260 D CB -0.737 40.231 40.800 0.280 0.000 0.926 260 D HN 0.309 nan 8.370 nan 0.000 0.450 261 K N 0.828 121.256 120.400 0.048 0.000 2.589 261 K HA -0.070 4.250 4.320 0.000 0.000 0.195 261 K C 1.854 178.450 176.600 -0.006 0.000 1.042 261 K CA 0.411 56.705 56.287 0.011 0.000 0.940 261 K CB -0.345 32.163 32.500 0.014 0.000 0.776 261 K HN 0.627 nan 8.250 nan 0.000 0.487 262 I N -3.333 117.234 120.570 -0.006 0.000 3.707 262 I HA 0.200 4.370 4.170 0.000 0.000 0.330 262 I C -0.341 175.756 176.117 -0.033 0.000 1.572 262 I CA -0.709 60.581 61.300 -0.018 0.000 1.104 262 I CB 0.161 38.154 38.000 -0.012 0.000 1.240 262 I HN -0.249 nan 8.210 nan 0.000 0.475 263 C N 2.196 121.460 119.300 -0.060 0.000 2.365 263 C HA 0.433 4.893 4.460 0.000 0.000 0.349 263 C C 0.542 175.484 174.990 -0.081 0.000 1.191 263 C CA -0.798 58.166 59.018 -0.090 0.000 2.114 263 C CB 1.410 29.042 27.740 -0.179 0.000 2.367 263 C HN 0.530 nan 8.230 nan 0.000 0.530 264 K N 2.357 122.713 120.400 -0.074 0.000 2.484 264 K HA 0.251 4.571 4.320 0.000 0.000 0.280 264 K C -0.191 176.368 176.600 -0.069 0.000 1.013 264 K CA 0.345 56.595 56.287 -0.060 0.000 1.029 264 K CB 0.234 32.703 32.500 -0.051 0.000 0.902 264 K HN 0.755 nan 8.250 nan 0.000 0.481 270 G N 0.463 109.252 108.800 -0.019 0.000 2.850 270 G HA2 0.446 4.406 3.960 0.000 0.000 0.211 270 G HA3 0.446 4.406 3.960 0.000 0.000 0.211 270 G C 1.088 175.979 174.900 -0.015 0.000 1.124 270 G CA 0.486 45.576 45.100 -0.017 0.000 0.769 270 G HN 0.778 nan 8.290 nan 0.000 0.535 271 A N 0.921 123.732 122.820 -0.015 0.000 2.275 271 A HA 0.404 4.724 4.320 0.000 0.000 0.212 271 A C 0.453 178.029 177.584 -0.013 0.000 1.201 271 A CA 0.914 52.943 52.037 -0.013 0.000 0.843 271 A CB 0.012 19.005 19.000 -0.012 0.000 0.873 271 A HN 0.366 nan 8.150 nan 0.000 0.492 272 D N -2.041 118.351 120.400 -0.015 0.000 2.823 272 D HA 0.268 4.908 4.640 0.000 0.000 0.255 272 D C -0.043 176.246 176.300 -0.017 0.000 1.257 272 D CA -0.408 53.583 54.000 -0.015 0.000 0.803 272 D CB -0.068 40.723 40.800 -0.015 0.000 1.384 272 D HN -0.145 nan 8.370 nan 0.000 0.541 273 V N 0.672 120.576 119.914 -0.017 0.000 3.444 273 V HA -0.128 3.992 4.120 0.000 0.000 0.271 273 V C 2.125 178.208 176.094 -0.018 0.000 1.188 273 V CA 1.483 63.772 62.300 -0.018 0.000 1.168 273 V CB -0.825 30.988 31.823 -0.017 0.000 0.810 273 V HN 0.658 nan 8.190 nan 0.000 0.500 274 S N 0.370 116.060 115.700 -0.017 0.000 2.507 274 S HA -0.106 4.364 4.470 0.000 0.000 0.235 274 S C 1.888 176.477 174.600 -0.018 0.000 0.988 274 S CA 0.607 58.797 58.200 -0.016 0.000 0.944 274 S CB -0.373 62.819 63.200 -0.013 0.000 0.762 274 S HN 0.625 nan 8.310 nan 0.000 0.526 275 R N 0.883 121.371 120.500 -0.020 0.000 2.189 275 R HA 0.131 4.471 4.340 0.000 0.000 0.218 275 R C 2.195 178.480 176.300 -0.025 0.000 1.074 275 R CA 1.171 57.257 56.100 -0.022 0.000 0.991 275 R CB -0.107 30.178 30.300 -0.025 0.000 0.883 275 R HN 0.607 nan 8.270 nan 0.000 0.457 276 E N -0.313 119.872 120.200 -0.025 0.000 2.472 276 E HA 0.001 4.351 4.350 0.000 0.000 0.196 276 E C 1.606 178.191 176.600 -0.025 0.000 1.033 276 E CA 0.175 56.559 56.400 -0.026 0.000 0.886 276 E CB 0.357 30.041 29.700 -0.026 0.000 0.944 276 E HN 0.361 nan 8.360 nan 0.000 0.492 277 G N 0.481 109.268 108.800 -0.022 0.000 2.395 277 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 277 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 277 G C 1.548 176.434 174.900 -0.023 0.000 1.177 277 G CA 0.439 45.526 45.100 -0.021 0.000 0.794 277 G HN 0.153 nan 8.290 nan 0.000 0.532 278 V N 0.707 120.607 119.914 -0.023 0.000 2.261 278 V HA -0.244 3.876 4.120 0.000 0.000 0.246 278 V C 2.743 178.816 176.094 -0.035 0.000 1.047 278 V CA 2.262 64.546 62.300 -0.026 0.000 1.015 278 V CB -0.535 31.274 31.823 -0.023 0.000 0.642 278 V HN 0.468 nan 8.190 nan 0.000 0.446 279 Q N -0.838 118.942 119.800 -0.034 0.000 2.443 279 Q HA -0.257 4.083 4.340 0.000 0.000 0.213 279 Q C 2.212 178.184 176.000 -0.047 0.000 0.982 279 Q CA 1.408 57.187 55.803 -0.041 0.000 0.894 279 Q CB 0.099 28.818 28.738 -0.032 0.000 0.947 279 Q HN 0.405 nan 8.270 nan 0.000 0.480 280 R N 0.018 120.494 120.500 -0.039 0.000 2.103 280 R HA 0.013 4.353 4.340 0.000 0.000 0.212 280 R C 1.224 177.500 176.300 -0.040 0.000 1.107 280 R CA 1.247 57.325 56.100 -0.038 0.000 1.025 280 R CB 0.174 30.457 30.300 -0.029 0.000 0.929 280 R HN 0.231 nan 8.270 nan 0.000 0.456 281 D N 0.003 120.382 120.400 -0.035 0.000 2.350 281 D HA -0.090 4.550 4.640 0.000 0.000 0.216 281 D C 0.774 177.049 176.300 -0.041 0.000 0.968 281 D CA 0.647 54.629 54.000 -0.031 0.000 0.894 281 D CB 0.292 41.079 40.800 -0.022 0.000 0.909 281 D HN 0.106 nan 8.370 nan 0.000 0.520 282 L N 0.422 121.609 121.223 -0.059 0.000 2.628 282 L HA 0.091 4.431 4.340 0.000 0.000 0.229 282 L C 1.590 178.379 176.870 -0.136 0.000 1.137 282 L CA 0.226 55.012 54.840 -0.091 0.000 0.909 282 L CB 0.216 42.216 42.059 -0.099 0.000 1.137 282 L HN -0.081 nan 8.230 nan 0.000 0.470 283 L N 0.322 121.484 121.223 -0.101 0.000 2.068 283 L HA 0.098 4.438 4.340 0.000 0.000 0.204 283 L C -0.637 176.176 176.870 -0.095 0.000 1.076 283 L CA 1.593 56.369 54.840 -0.107 0.000 0.753 283 L CB -1.203 40.815 42.059 -0.069 0.000 0.910 283 L HN 0.087 nan 8.230 nan 0.000 0.439 284 P HA -0.170 nan 4.420 nan 0.000 0.217 284 P C 1.686 178.974 177.300 -0.021 0.000 1.148 284 P CA 1.298 64.379 63.100 -0.032 0.000 0.828 284 P CB 0.049 31.738 31.700 -0.017 0.000 0.783 285 L N -1.075 120.124 121.223 -0.041 0.000 2.072 285 L HA -0.094 4.246 4.340 0.000 0.000 0.205 285 L C 2.345 179.214 176.870 -0.002 0.000 1.079 285 L CA 1.521 56.379 54.840 0.030 0.000 0.752 285 L CB -1.600 40.484 42.059 0.042 0.000 0.906 285 L HN -0.063 nan 8.230 nan 0.000 0.436 286 V N -4.552 115.149 119.914 -0.354 0.000 3.041 286 V HA -0.040 4.080 4.120 0.000 0.000 0.260 286 V C 1.950 178.005 176.094 -0.064 0.000 1.105 286 V CA 0.894 62.926 62.300 -0.446 0.000 1.125 286 V CB -0.452 30.996 31.823 -0.625 0.000 0.730 286 V HN 0.434 nan 8.190 nan 0.000 0.479 287 E N 1.638 121.808 120.200 -0.051 0.000 2.024 287 E HA 0.409 4.759 4.350 0.000 0.000 0.190 287 E C 1.154 177.758 176.600 0.007 0.000 0.974 287 E CA 0.946 57.336 56.400 -0.018 0.000 0.810 287 E CB 0.138 29.821 29.700 -0.028 0.000 0.775 287 E HN 0.724 nan 8.360 nan 0.000 0.453 288 G N 0.730 109.537 108.800 0.012 0.000 2.151 288 G HA2 0.168 4.128 3.960 0.000 0.000 0.183 288 G HA3 0.168 4.128 3.960 0.000 0.000 0.183 288 G C -0.996 173.907 174.900 0.005 0.000 1.472 288 G CA -0.069 45.035 45.100 0.005 0.000 1.060 288 G HN 0.162 nan 8.290 nan 0.000 0.641 289 S N -0.178 115.534 115.700 0.019 0.000 2.840 289 S HA 0.909 5.379 4.470 0.000 0.000 0.307 289 S C -0.485 174.129 174.600 0.022 0.000 1.180 289 S CA -0.005 58.205 58.200 0.018 0.000 0.846 289 S CB 1.847 65.058 63.200 0.019 0.000 1.233 289 S HN 0.943 nan 8.310 nan 0.000 0.548 290 T N 1.834 116.401 114.554 0.022 0.000 2.934 290 T HA 0.480 4.830 4.350 0.000 0.000 0.328 290 T C -0.883 173.832 174.700 0.026 0.000 1.068 290 T CA -0.339 61.776 62.100 0.025 0.000 1.018 290 T CB 0.825 69.707 68.868 0.023 0.000 1.009 290 T HN 0.416 nan 8.240 nan 0.000 0.471 291 V N 3.593 123.525 119.914 0.029 0.000 2.583 291 V HA 0.388 4.508 4.120 0.000 0.000 0.287 291 V C 0.809 176.921 176.094 0.029 0.000 1.051 291 V CA -0.745 61.572 62.300 0.028 0.000 1.010 291 V CB 1.346 33.187 31.823 0.030 0.000 0.988 291 V HN 0.977 nan 8.190 nan 0.000 0.478 292 S N 2.508 118.225 115.700 0.029 0.000 2.464 292 S HA 0.419 4.889 4.470 0.000 0.000 0.313 292 S C 0.147 174.772 174.600 0.042 0.000 1.078 292 S CA -0.554 57.666 58.200 0.034 0.000 1.096 292 S CB 0.349 63.566 63.200 0.028 0.000 1.032 292 S HN 0.922 nan 8.310 nan 0.000 0.498 293 T N -0.487 114.100 114.554 0.054 0.000 2.862 293 T HA 0.393 4.743 4.350 0.000 0.000 0.276 293 T C 0.643 175.418 174.700 0.125 0.000 0.974 293 T CA -1.077 61.069 62.100 0.077 0.000 0.966 293 T CB 0.595 69.496 68.868 0.055 0.000 1.072 293 T HN 0.691 nan 8.240 nan 0.000 0.538 294 K N -0.322 120.197 120.400 0.198 0.000 2.790 294 K HA 0.143 4.463 4.320 0.000 0.000 0.229 294 K C -0.087 176.604 176.600 0.151 0.000 1.040 294 K CA 0.204 56.590 56.287 0.165 0.000 1.211 294 K CB -0.380 32.193 32.500 0.122 0.000 1.002 294 K HN 0.678 nan 8.250 nan 0.000 0.479 295 H N -0.835 118.240 119.070 0.009 0.000 3.794 295 H HA 0.292 4.848 4.556 0.000 0.000 0.258 295 H C 0.486 175.820 175.328 0.010 0.000 1.120 295 H CA 0.257 56.311 56.048 0.009 0.000 1.166 295 H CB 1.861 31.629 29.762 0.010 0.000 1.517 295 H HN 0.479 nan 8.280 nan 0.000 0.615 296 G N 0.098 108.977 108.800 0.131 0.000 2.346 296 G HA2 0.080 4.041 3.960 0.000 0.000 0.294 296 G HA3 0.080 4.041 3.960 0.000 0.000 0.294 296 G C -1.365 173.573 174.900 0.064 0.000 1.294 296 G CA -0.977 44.169 45.100 0.076 0.000 0.962 296 G HN -0.030 nan 8.290 nan 0.000 0.508 297 M N 0.890 120.518 119.600 0.047 0.000 2.146 297 M HA 0.499 4.979 4.480 0.000 0.000 0.352 297 M C 0.271 176.594 176.300 0.038 0.000 1.343 297 M CA -0.696 54.627 55.300 0.039 0.000 1.115 297 M CB 0.356 32.975 32.600 0.032 0.000 1.657 297 M HN 0.839 nan 8.290 nan 0.000 0.471 298 V N 5.184 125.119 119.914 0.034 0.000 2.384 298 V HA 0.390 4.510 4.120 0.000 0.000 0.287 298 V C 0.053 176.167 176.094 0.032 0.000 1.020 298 V CA -0.732 61.587 62.300 0.031 0.000 0.850 298 V CB 1.449 33.283 31.823 0.018 0.000 0.987 298 V HN 0.929 nan 8.190 nan 0.000 0.436 299 K N 3.370 123.794 120.400 0.039 0.000 2.149 299 K HA 0.386 4.706 4.320 0.000 0.000 0.245 299 K C 0.968 177.587 176.600 0.031 0.000 1.024 299 K CA 0.545 56.853 56.287 0.035 0.000 0.899 299 K CB 1.287 33.816 32.500 0.048 0.000 1.038 299 K HN 0.910 nan 8.250 nan 0.000 0.496 300 T N -2.488 112.076 114.554 0.017 0.000 3.010 300 T HA 0.051 4.401 4.350 0.000 0.000 0.252 300 T C 0.957 175.655 174.700 -0.004 0.000 0.963 300 T CA 0.229 62.348 62.100 0.032 0.000 0.952 300 T CB -0.232 68.695 68.868 0.098 0.000 1.182 300 T HN 0.614 nan 8.240 nan 0.000 0.495 301 D N 1.921 122.265 120.400 -0.094 0.000 2.345 301 D HA -0.227 4.413 4.640 0.000 0.000 0.190 301 D C 1.441 177.589 176.300 -0.255 0.000 1.024 301 D CA 1.931 55.792 54.000 -0.231 0.000 0.893 301 D CB -0.268 40.252 40.800 -0.467 0.000 0.907 301 D HN 0.583 nan 8.370 nan 0.000 0.452 302 H N -0.825 118.275 119.070 0.051 0.000 2.551 302 H HA 0.241 4.797 4.556 0.000 0.000 0.271 302 H C 1.017 176.339 175.328 -0.011 0.000 0.984 302 H CA -0.136 55.931 56.048 0.031 0.000 1.164 302 H CB 0.070 29.852 29.762 0.033 0.000 1.437 302 H HN 0.221 nan 8.280 nan 0.000 0.550 303 I N 1.053 121.627 120.570 0.006 0.000 3.437 303 I HA -0.068 4.102 4.170 0.000 0.000 0.274 303 I C 0.517 176.504 176.117 -0.217 0.000 1.215 303 I CA 0.027 61.228 61.300 -0.165 0.000 1.215 303 I CB 0.681 38.449 38.000 -0.386 0.000 1.441 303 I HN 0.007 nan 8.210 nan 0.000 0.677 304 L N 2.619 123.631 121.223 -0.352 0.000 2.406 304 L HA 0.491 4.831 4.340 0.000 0.000 0.272 304 L C -1.505 175.187 176.870 -0.297 0.000 0.980 304 L CA -0.218 54.503 54.840 -0.197 0.000 0.831 304 L CB 1.259 43.292 42.059 -0.043 0.000 1.253 304 L HN 0.378 nan 8.230 nan 0.000 0.406 305 F N 5.443 125.440 119.950 0.078 0.000 2.443 305 F HA 0.582 5.109 4.527 0.000 0.000 0.335 305 F C 0.394 176.254 175.800 0.100 0.000 1.104 305 F CA -0.602 57.445 58.000 0.078 0.000 1.013 305 F CB 1.849 40.871 39.000 0.037 0.000 1.136 305 F HN 0.222 nan 8.300 nan 0.000 0.470 306 I N 2.867 123.639 120.570 0.336 0.000 2.468 306 I HA 0.501 4.671 4.170 0.000 0.000 0.284 306 I C -0.788 175.392 176.117 0.105 0.000 1.038 306 I CA -0.715 60.764 61.300 0.298 0.000 1.083 306 I CB 1.647 39.945 38.000 0.496 0.000 1.223 306 I HN 0.680 nan 8.210 nan 0.000 0.443 307 A N 4.735 127.537 122.820 -0.029 0.000 2.288 307 A HA 0.751 5.071 4.320 0.000 0.000 0.320 307 A C 0.038 177.468 177.584 -0.256 0.000 1.217 307 A CA -0.459 51.447 52.037 -0.218 0.000 0.840 307 A CB 1.030 19.951 19.000 -0.131 0.000 1.179 307 A HN 0.701 nan 8.150 nan 0.000 0.504 308 S N 1.581 117.036 115.700 -0.408 0.000 2.608 308 S HA 0.890 5.360 4.470 0.000 0.000 0.291 308 S C 0.020 174.485 174.600 -0.224 0.000 1.146 308 S CA -0.064 57.983 58.200 -0.254 0.000 1.043 308 S CB 1.651 64.731 63.200 -0.201 0.000 1.037 308 S HN 1.980 nan 8.310 nan 0.000 0.520 309 G N -0.441 108.229 108.800 -0.216 0.000 2.733 309 G HA2 0.618 4.578 3.960 0.000 0.000 0.297 309 G HA3 0.618 4.578 3.960 0.000 0.000 0.297 309 G C 0.171 175.017 174.900 -0.089 0.000 1.452 309 G CA -0.259 44.739 45.100 -0.170 0.000 0.940 309 G HN 1.050 nan 8.290 nan 0.000 0.547 310 A N 1.300 124.178 122.820 0.096 0.000 1.970 310 A HA 0.443 4.763 4.320 0.000 0.000 0.216 310 A C 1.255 178.984 177.584 0.242 0.000 1.170 310 A CA 0.754 52.864 52.037 0.121 0.000 0.645 310 A CB -0.687 18.379 19.000 0.110 0.000 0.816 310 A HN 1.469 nan 8.150 nan 0.000 0.447 311 F N -0.163 119.789 119.950 0.004 0.000 2.970 311 F HA -0.352 4.175 4.527 0.000 0.000 0.251 311 F C 1.839 177.643 175.800 0.007 0.000 0.993 311 F CA 0.475 58.477 58.000 0.002 0.000 0.869 311 F CB -1.167 37.834 39.000 0.003 0.000 0.762 311 F HN 0.664 nan 8.300 nan 0.000 0.817 312 Q N -0.632 119.253 119.800 0.141 0.000 2.165 312 Q HA -0.023 4.317 4.340 0.000 0.000 0.197 312 Q C 1.934 177.949 176.000 0.024 0.000 0.952 312 Q CA 1.398 57.246 55.803 0.076 0.000 0.848 312 Q CB -0.345 28.431 28.738 0.064 0.000 0.931 312 Q HN 0.523 nan 8.270 nan 0.000 0.470 313 V N 0.480 120.390 119.914 -0.005 0.000 2.298 313 V HA 0.205 4.325 4.120 0.000 0.000 0.226 313 V C 1.671 177.705 176.094 -0.100 0.000 1.053 313 V CA 0.560 62.833 62.300 -0.046 0.000 1.029 313 V CB -1.366 30.427 31.823 -0.050 0.000 0.659 313 V HN 0.384 nan 8.190 nan 0.000 0.470 314 A N 0.865 123.568 122.820 -0.195 0.000 2.311 314 A HA 0.652 4.972 4.320 0.000 0.000 0.272 314 A C 0.635 177.986 177.584 -0.388 0.000 1.438 314 A CA -0.145 51.715 52.037 -0.295 0.000 0.819 314 A CB 0.128 18.893 19.000 -0.391 0.000 1.336 314 A HN 0.727 nan 8.150 nan 0.000 0.528 315 R N -2.223 117.990 120.500 -0.478 0.000 2.795 315 R HA 0.315 4.655 4.340 0.000 0.000 0.268 315 R C -2.296 173.839 176.300 -0.275 0.000 1.041 315 R CA -1.599 54.315 56.100 -0.310 0.000 0.927 315 R CB 0.855 31.117 30.300 -0.063 0.000 1.235 315 R HN 0.323 nan 8.270 nan 0.000 0.463 316 P HA -0.243 nan 4.420 nan 0.000 0.213 316 P C 1.054 178.424 177.300 0.116 0.000 1.176 316 P CA 2.091 65.410 63.100 0.365 0.000 0.919 316 P CB 0.007 31.863 31.700 0.259 0.000 0.791 317 S N -1.327 114.405 115.700 0.053 0.000 2.488 317 S HA -0.181 4.289 4.470 0.000 0.000 0.246 317 S C 1.048 175.634 174.600 -0.023 0.000 0.992 317 S CA 1.462 59.671 58.200 0.014 0.000 0.963 317 S CB -1.299 61.905 63.200 0.007 0.000 0.754 317 S HN 0.135 nan 8.310 nan 0.000 0.519 318 D N 1.211 121.569 120.400 -0.071 0.000 2.323 318 D HA 0.333 4.973 4.640 0.000 0.000 0.239 318 D C -0.015 176.235 176.300 -0.083 0.000 1.129 318 D CA 0.162 54.100 54.000 -0.103 0.000 0.865 318 D CB -0.115 40.574 40.800 -0.185 0.000 0.913 318 D HN 0.455 nan 8.370 nan 0.000 0.517 319 L N 0.633 121.836 121.223 -0.034 0.000 2.330 319 L HA 0.442 4.782 4.340 0.000 0.000 0.271 319 L C 0.679 177.542 176.870 -0.011 0.000 1.013 319 L CA -1.404 53.430 54.840 -0.011 0.000 0.816 319 L CB 1.801 43.883 42.059 0.039 0.000 1.287 319 L HN -0.072 nan 8.230 nan 0.000 0.435 320 I N -1.171 119.389 120.570 -0.016 0.000 2.845 320 I HA 0.020 4.190 4.170 0.000 0.000 0.296 320 I C -1.762 174.347 176.117 -0.012 0.000 1.216 320 I CA -1.252 60.037 61.300 -0.018 0.000 1.438 320 I CB -0.116 37.870 38.000 -0.023 0.000 1.342 320 I HN 0.436 nan 8.210 nan 0.000 0.577 321 P HA -0.197 nan 4.420 nan 0.000 0.216 321 P C 1.183 178.478 177.300 -0.009 0.000 1.154 321 P CA 1.598 64.694 63.100 -0.007 0.000 0.865 321 P CB 0.186 31.881 31.700 -0.008 0.000 0.789 322 E N -0.725 119.466 120.200 -0.016 0.000 2.035 322 E HA -0.196 4.154 4.350 0.000 0.000 0.204 322 E C 1.904 178.489 176.600 -0.026 0.000 1.025 322 E CA 1.273 57.660 56.400 -0.022 0.000 0.835 322 E CB -1.367 28.316 29.700 -0.029 0.000 0.764 322 E HN 0.109 nan 8.360 nan 0.000 0.457 323 L N 0.908 122.112 121.223 -0.031 0.000 2.131 323 L HA -0.205 4.135 4.340 0.000 0.000 0.210 323 L C 2.240 179.103 176.870 -0.012 0.000 1.092 323 L CA 1.617 56.435 54.840 -0.036 0.000 0.759 323 L CB -0.481 41.555 42.059 -0.039 0.000 0.903 323 L HN 0.187 nan 8.230 nan 0.000 0.435 324 Q N -1.177 118.624 119.800 0.002 0.000 2.234 324 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 324 Q C 2.002 178.010 176.000 0.012 0.000 0.980 324 Q CA 1.312 57.125 55.803 0.016 0.000 0.869 324 Q CB -0.384 28.365 28.738 0.019 0.000 0.912 324 Q HN 0.624 nan 8.270 nan 0.000 0.436 325 G N -0.258 108.545 108.800 0.004 0.000 2.986 325 G HA2 -0.050 3.910 3.960 0.000 0.000 0.213 325 G HA3 -0.050 3.910 3.960 0.000 0.000 0.213 325 G C 1.038 175.942 174.900 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 0.161 120.660 120.500 -0.002 0.000 2.633 326 R HA 0.432 4.772 4.340 0.000 0.000 0.348 326 R C -0.167 176.137 176.300 0.007 0.000 1.100 326 R CA -0.187 55.912 56.100 -0.001 0.000 1.068 326 R CB -0.089 30.194 30.300 -0.028 0.000 1.351 326 R HN 0.286 nan 8.270 nan 0.000 0.575 327 L N 0.069 121.301 121.223 0.016 0.000 2.869 327 L HA 0.260 4.600 4.340 0.000 0.000 0.320 327 L C -1.900 174.987 176.870 0.029 0.000 1.306 327 L CA -0.918 53.937 54.840 0.026 0.000 0.731 327 L CB 1.949 44.014 42.059 0.009 0.000 1.123 327 L HN -0.168 nan 8.230 nan 0.000 0.553 328 P HA -0.098 nan 4.420 nan 0.000 0.220 328 P C 0.425 177.742 177.300 0.030 0.000 1.144 328 P CA 1.299 64.417 63.100 0.030 0.000 0.800 328 P CB 0.209 31.928 31.700 0.031 0.000 0.772 329 I N 0.659 121.250 120.570 0.034 0.000 2.312 329 I HA 0.162 4.332 4.170 0.000 0.000 0.291 329 I C 0.553 176.683 176.117 0.021 0.000 1.031 329 I CA -0.588 60.731 61.300 0.032 0.000 1.293 329 I CB 0.719 38.744 38.000 0.041 0.000 1.403 329 I HN -0.249 nan 8.210 nan 0.000 0.484 330 R N 6.059 126.568 120.500 0.016 0.000 2.275 330 R HA 0.432 4.772 4.340 0.000 0.000 0.326 330 R C -0.925 175.377 176.300 0.004 0.000 0.973 330 R CA -0.677 55.425 56.100 0.003 0.000 0.854 330 R CB 1.920 32.226 30.300 0.010 0.000 1.156 330 R HN 0.407 nan 8.270 nan 0.000 0.487 331 V N 2.673 122.585 119.914 -0.004 0.000 2.370 331 V HA 0.266 4.386 4.120 0.000 0.000 0.283 331 V C -0.228 175.862 176.094 -0.006 0.000 1.023 331 V CA -0.639 61.663 62.300 0.004 0.000 0.857 331 V CB 1.647 33.479 31.823 0.015 0.000 0.985 331 V HN 0.728 nan 8.190 nan 0.000 0.443 332 E N 6.808 127.010 120.200 0.003 0.000 2.055 332 E HA 0.413 4.763 4.350 0.000 0.000 0.274 332 E C -0.612 175.995 176.600 0.010 0.000 0.949 332 E CA -0.527 55.875 56.400 0.004 0.000 0.775 332 E CB 0.859 30.566 29.700 0.012 0.000 1.097 332 E HN 0.720 nan 8.360 nan 0.000 0.404 333 L N 2.632 123.861 121.223 0.011 0.000 2.479 333 L HA 0.418 4.758 4.340 0.000 0.000 0.249 333 L C 0.921 177.805 176.870 0.023 0.000 1.178 333 L CA -0.499 54.352 54.840 0.017 0.000 0.811 333 L CB 0.898 42.970 42.059 0.022 0.000 1.187 333 L HN 0.602 nan 8.230 nan 0.000 0.480 334 T N -2.326 112.243 114.554 0.025 0.000 2.907 334 T HA 0.728 5.078 4.350 0.000 0.000 0.290 334 T C -0.318 174.408 174.700 0.044 0.000 1.066 334 T CA -0.720 61.400 62.100 0.033 0.000 1.012 334 T CB 1.916 70.800 68.868 0.026 0.000 1.184 334 T HN 0.715 nan 8.240 nan 0.000 0.522 335 A N 1.260 124.117 122.820 0.061 0.000 2.313 335 A HA 0.675 4.995 4.320 0.000 0.000 0.261 335 A C 0.232 177.870 177.584 0.091 0.000 1.090 335 A CA -0.900 51.192 52.037 0.092 0.000 0.807 335 A CB -0.150 18.924 19.000 0.123 0.000 1.055 335 A HN 0.879 nan 8.150 nan 0.000 0.492 336 L N 2.201 123.512 121.223 0.146 0.000 2.281 336 L HA 0.319 4.659 4.340 0.000 0.000 0.285 336 L C 0.947 177.921 176.870 0.174 0.000 1.074 336 L CA -0.387 54.551 54.840 0.164 0.000 0.817 336 L CB 0.763 42.930 42.059 0.180 0.000 1.168 336 L HN 0.888 nan 8.230 nan 0.000 0.434 337 S N 2.338 118.027 115.700 -0.019 0.000 2.671 337 S HA 0.499 4.969 4.470 0.000 0.000 0.272 337 S C 1.201 175.487 174.600 -0.523 0.000 1.174 337 S CA -0.122 57.858 58.200 -0.367 0.000 1.004 337 S CB 1.472 64.537 63.200 -0.225 0.000 1.077 337 S HN 0.627 nan 8.310 nan 0.000 0.553 338 A N 0.732 123.037 122.820 -0.858 0.000 1.877 338 A HA 0.161 4.481 4.320 0.000 0.000 0.216 338 A C 2.344 179.837 177.584 -0.152 0.000 1.186 338 A CA 1.852 53.553 52.037 -0.561 0.000 0.620 338 A CB -1.744 17.044 19.000 -0.354 0.000 0.822 338 A HN 1.360 nan 8.150 nan 0.000 0.443 339 A N -0.508 122.243 122.820 -0.114 0.000 2.119 339 A HA -0.057 4.263 4.320 0.000 0.000 0.217 339 A C 1.471 179.056 177.584 0.001 0.000 1.153 339 A CA 1.616 53.631 52.037 -0.036 0.000 0.692 339 A CB -0.431 18.544 19.000 -0.041 0.000 0.799 339 A HN 0.444 nan 8.150 nan 0.000 0.458 340 D N -1.242 119.169 120.400 0.020 0.000 2.277 340 D HA 0.010 4.650 4.640 0.000 0.000 0.208 340 D C 0.977 177.280 176.300 0.004 0.000 0.962 340 D CA 0.739 54.745 54.000 0.011 0.000 0.865 340 D CB -0.211 40.586 40.800 -0.005 0.000 0.939 340 D HN 0.483 nan 8.370 nan 0.000 0.510 341 F N 0.706 120.603 119.950 -0.088 0.000 2.569 341 F HA 0.125 4.652 4.527 0.000 0.000 0.295 341 F C 2.234 178.014 175.800 -0.034 0.000 1.115 341 F CA 0.243 58.216 58.000 -0.045 0.000 1.450 341 F CB 0.015 38.995 39.000 -0.033 0.000 1.107 341 F HN -0.076 nan 8.300 nan 0.000 0.563 342 E N 0.309 120.586 120.200 0.128 0.000 2.208 342 E HA -0.142 4.208 4.350 0.000 0.000 0.193 342 E C 2.083 178.698 176.600 0.024 0.000 0.988 342 E CA 0.839 57.274 56.400 0.059 0.000 0.828 342 E CB 0.214 29.934 29.700 0.033 0.000 0.763 342 E HN 0.374 nan 8.360 nan 0.000 0.478 343 R N -0.070 120.431 120.500 0.003 0.000 2.074 343 R HA 0.156 4.496 4.340 0.000 0.000 0.218 343 R C 2.427 178.702 176.300 -0.042 0.000 1.137 343 R CA 0.718 56.803 56.100 -0.024 0.000 0.998 343 R CB -0.181 30.097 30.300 -0.037 0.000 0.895 343 R HN 0.158 nan 8.270 nan 0.000 0.442 344 I N 1.533 122.057 120.570 -0.076 0.000 2.761 344 I HA -0.230 3.940 4.170 0.000 0.000 0.266 344 I C 1.613 177.704 176.117 -0.042 0.000 1.239 344 I CA 0.655 61.896 61.300 -0.098 0.000 1.451 344 I CB -0.019 37.854 38.000 -0.212 0.000 1.096 344 I HN 0.132 nan 8.210 nan 0.000 0.465 345 L N -0.157 121.062 121.223 -0.007 0.000 2.509 345 L HA -0.038 4.302 4.340 0.000 0.000 0.222 345 L C 1.929 178.828 176.870 0.049 0.000 1.123 345 L CA 1.672 56.534 54.840 0.037 0.000 0.856 345 L CB -0.399 41.687 42.059 0.045 0.000 0.985 345 L HN 0.416 nan 8.230 nan 0.000 0.456 346 T N -6.814 107.752 114.554 0.020 0.000 3.464 346 T HA 0.061 4.411 4.350 0.000 0.000 0.222 346 T C 1.435 176.114 174.700 -0.036 0.000 0.982 346 T CA 0.231 62.343 62.100 0.019 0.000 1.132 346 T CB -0.290 68.596 68.868 0.030 0.000 1.226 346 T HN 0.081 nan 8.240 nan 0.000 0.346 347 E N 2.435 122.599 120.200 -0.060 0.000 2.172 347 E HA -0.124 4.226 4.350 0.000 0.000 0.213 347 E C -1.540 174.943 176.600 -0.194 0.000 1.051 347 E CA 1.471 57.803 56.400 -0.113 0.000 0.860 347 E CB -1.690 27.952 29.700 -0.096 0.000 0.755 347 E HN 0.445 nan 8.360 nan 0.000 0.462 348 P HA -0.000 nan 4.420 nan 0.000 0.271 348 P C -0.532 176.624 177.300 -0.240 0.000 1.216 348 P CA 0.328 63.287 63.100 -0.235 0.000 0.776 348 P CB 0.435 32.055 31.700 -0.133 0.000 0.881 349 H N 2.348 121.227 119.070 -0.317 0.000 2.886 349 H HA 0.201 4.757 4.556 0.000 0.000 0.329 349 H C 1.244 176.502 175.328 -0.118 0.000 1.044 349 H CA 1.258 57.168 56.048 -0.230 0.000 1.456 349 H CB 0.100 29.681 29.762 -0.301 0.000 1.464 349 H HN 0.655 nan 8.280 nan 0.000 0.573 350 A N 2.728 125.607 122.820 0.098 0.000 3.028 350 A HA -0.228 4.092 4.320 0.000 0.000 0.248 350 A C 1.126 178.743 177.584 0.056 0.000 1.316 350 A CA 0.744 52.823 52.037 0.070 0.000 1.003 350 A CB -2.312 16.741 19.000 0.088 0.000 1.148 350 A HN 0.819 nan 8.150 nan 0.000 0.828 351 S N -0.634 115.094 115.700 0.046 0.000 2.569 351 S HA 0.459 4.929 4.470 0.000 0.000 0.274 351 S C 1.435 176.097 174.600 0.104 0.000 1.353 351 S CA -0.053 58.182 58.200 0.059 0.000 1.023 351 S CB 0.439 63.661 63.200 0.038 0.000 0.876 351 S HN 0.830 nan 8.310 nan 0.000 0.540 352 L N 1.383 122.691 121.223 0.141 0.000 2.013 352 L HA -0.181 4.159 4.340 0.000 0.000 0.212 352 L C 3.150 180.218 176.870 0.330 0.000 1.073 352 L CA 1.932 56.907 54.840 0.225 0.000 0.753 352 L CB -1.961 40.238 42.059 0.234 0.000 0.890 352 L HN 1.028 nan 8.230 nan 0.000 0.432 353 T N -2.482 112.260 114.554 0.314 0.000 2.635 353 T HA -0.222 4.128 4.350 0.000 0.000 0.267 353 T C 1.687 176.577 174.700 0.318 0.000 1.040 353 T CA 1.397 63.806 62.100 0.517 0.000 1.156 353 T CB -0.424 68.716 68.868 0.454 0.000 0.863 353 T HN 0.305 nan 8.240 nan 0.000 0.430 354 E N 1.624 121.929 120.200 0.175 0.000 2.031 354 E HA -0.156 4.194 4.350 0.000 0.000 0.193 354 E C 2.568 179.205 176.600 0.061 0.000 0.994 354 E CA 1.352 57.801 56.400 0.083 0.000 0.800 354 E CB -0.483 29.253 29.700 0.061 0.000 0.752 354 E HN 0.699 nan 8.360 nan 0.000 0.447 355 Q N -0.310 119.530 119.800 0.066 0.000 2.061 355 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 355 Q C 2.039 177.986 176.000 -0.088 0.000 0.984 355 Q CA 1.494 57.277 55.803 -0.033 0.000 0.846 355 Q CB -0.284 28.404 28.738 -0.083 0.000 0.902 355 Q HN 0.368 nan 8.270 nan 0.000 0.421 356 Y N 0.559 120.903 120.300 0.072 0.000 2.516 356 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 356 Y C 2.293 178.189 175.900 -0.007 0.000 1.131 356 Y CA 0.801 58.946 58.100 0.075 0.000 1.281 356 Y CB 0.130 38.703 38.460 0.188 0.000 1.013 356 Y HN 0.005 nan 8.280 nan 0.000 0.554 357 K N 0.129 120.564 120.400 0.058 0.000 2.025 357 K HA -0.129 4.191 4.320 0.000 0.000 0.207 357 K C 2.226 178.793 176.600 -0.055 0.000 1.049 357 K CA 1.187 57.420 56.287 -0.090 0.000 0.933 357 K CB -0.192 32.231 32.500 -0.128 0.000 0.714 357 K HN 0.218 nan 8.250 nan 0.000 0.438 358 A N 0.934 123.731 122.820 -0.038 0.000 1.968 358 A HA -0.003 4.317 4.320 0.000 0.000 0.217 358 A C 1.963 179.522 177.584 -0.042 0.000 1.169 358 A CA 0.787 52.800 52.037 -0.040 0.000 0.638 358 A CB -0.350 18.627 19.000 -0.037 0.000 0.812 358 A HN 0.302 nan 8.150 nan 0.000 0.446 359 L N -0.959 120.232 121.223 -0.054 0.000 2.465 359 L HA 0.003 4.343 4.340 0.000 0.000 0.224 359 L C 1.855 178.718 176.870 -0.011 0.000 1.145 359 L CA 0.411 55.215 54.840 -0.060 0.000 0.834 359 L CB -0.154 41.819 42.059 -0.142 0.000 0.944 359 L HN 0.331 nan 8.230 nan 0.000 0.451 360 M N -1.686 117.918 119.600 0.007 0.000 2.333 360 M HA 0.184 4.664 4.480 0.000 0.000 0.257 360 M C 1.924 178.217 176.300 -0.011 0.000 1.078 360 M CA 0.323 55.636 55.300 0.020 0.000 1.005 360 M CB -0.004 32.626 32.600 0.049 0.000 1.444 360 M HN 0.139 nan 8.290 nan 0.000 0.496 361 A N -0.231 122.574 122.820 -0.025 0.000 1.997 361 A HA 0.040 4.360 4.320 0.000 0.000 0.212 361 A C 1.860 179.429 177.584 -0.025 0.000 1.178 361 A CA 1.071 53.089 52.037 -0.032 0.000 0.698 361 A CB -0.563 18.413 19.000 -0.039 0.000 0.842 361 A HN 0.352 nan 8.150 nan 0.000 0.458 362 T N 0.251 114.792 114.554 -0.022 0.000 3.228 362 T HA 0.003 4.353 4.350 0.000 0.000 0.261 362 T C 1.187 175.878 174.700 -0.015 0.000 1.171 362 T CA 0.904 62.993 62.100 -0.019 0.000 1.056 362 T CB -0.037 68.819 68.868 -0.020 0.000 0.938 362 T HN 0.365 nan 8.240 nan 0.000 0.539 363 E N -0.080 120.112 120.200 -0.013 0.000 2.490 363 E HA 0.216 4.566 4.350 0.000 0.000 0.209 363 E C 1.500 178.091 176.600 -0.016 0.000 0.971 363 E CA 0.299 56.692 56.400 -0.011 0.000 0.988 363 E CB 0.735 30.433 29.700 -0.003 0.000 1.029 363 E HN 0.494 nan 8.360 nan 0.000 0.496 364 G N 0.973 109.762 108.800 -0.018 0.000 2.144 364 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 364 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 364 G C 0.194 175.080 174.900 -0.023 0.000 0.988 364 G CA 0.371 45.459 45.100 -0.021 0.000 0.659 364 G HN 0.104 nan 8.290 nan 0.000 0.522 365 V N 0.239 120.139 119.914 -0.024 0.000 2.815 365 V HA 0.607 4.727 4.120 0.000 0.000 0.314 365 V C 0.295 176.362 176.094 -0.045 0.000 1.064 365 V CA -0.952 61.331 62.300 -0.029 0.000 0.952 365 V CB 1.991 33.802 31.823 -0.020 0.000 1.020 365 V HN 0.372 nan 8.190 nan 0.000 0.439 366 N N 2.162 120.828 118.700 -0.057 0.000 2.370 366 N HA 0.733 5.473 4.740 0.000 0.000 0.303 366 N C -1.337 174.105 175.510 -0.113 0.000 1.103 366 N CA -0.668 52.333 53.050 -0.082 0.000 0.848 366 N CB 1.809 40.254 38.487 -0.070 0.000 1.235 366 N HN 0.757 nan 8.380 nan 0.000 0.496 367 I N -0.141 120.323 120.570 -0.178 0.000 2.499 367 I HA 0.619 4.789 4.170 0.000 0.000 0.288 367 I C -0.897 175.013 176.117 -0.345 0.000 1.048 367 I CA -1.061 60.083 61.300 -0.259 0.000 1.062 367 I CB 1.908 39.707 38.000 -0.334 0.000 1.238 367 I HN 0.360 nan 8.210 nan 0.000 0.426 368 A N 6.491 129.182 122.820 -0.216 0.000 2.260 368 A HA 0.685 5.005 4.320 0.000 0.000 0.314 368 A C -0.951 176.685 177.584 0.086 0.000 1.257 368 A CA -0.390 51.578 52.037 -0.116 0.000 0.871 368 A CB 0.269 19.239 19.000 -0.050 0.000 1.166 368 A HN 0.773 nan 8.150 nan 0.000 0.522 369 F N 2.919 122.854 119.950 -0.025 0.000 2.300 369 F HA 0.160 4.687 4.527 0.000 0.000 0.364 369 F C 1.358 177.156 175.800 -0.004 0.000 1.090 369 F CA -0.620 57.373 58.000 -0.011 0.000 1.200 369 F CB 1.227 40.231 39.000 0.007 0.000 1.493 369 F HN 0.661 nan 8.300 nan 0.000 0.518 370 T N 0.517 115.175 114.554 0.173 0.000 2.855 370 T HA -0.054 4.296 4.350 0.000 0.000 0.322 370 T C 1.656 176.400 174.700 0.074 0.000 1.088 370 T CA 0.361 62.517 62.100 0.093 0.000 1.104 370 T CB 1.121 70.027 68.868 0.064 0.000 0.996 370 T HN 0.737 nan 8.240 nan 0.000 0.549 371 T N 0.703 115.288 114.554 0.052 0.000 2.821 371 T HA -0.123 4.227 4.350 0.000 0.000 0.267 371 T C 1.409 176.125 174.700 0.026 0.000 1.046 371 T CA 1.359 63.481 62.100 0.037 0.000 1.139 371 T CB -0.454 68.431 68.868 0.028 0.000 0.871 371 T HN 0.813 nan 8.240 nan 0.000 0.454 372 D N 1.936 122.351 120.400 0.026 0.000 2.392 372 D HA 0.156 4.796 4.640 0.000 0.000 0.228 372 D C 1.494 177.806 176.300 0.020 0.000 1.003 372 D CA 0.710 54.722 54.000 0.021 0.000 0.917 372 D CB -0.379 40.434 40.800 0.022 0.000 0.890 372 D HN 0.630 nan 8.370 nan 0.000 0.532 373 A N -0.268 122.564 122.820 0.021 0.000 2.469 373 A HA 0.333 4.653 4.320 0.000 0.000 0.245 373 A C 1.798 179.366 177.584 -0.027 0.000 1.221 373 A CA -0.158 51.885 52.037 0.009 0.000 0.946 373 A CB 0.385 19.402 19.000 0.028 0.000 1.049 373 A HN 0.137 nan 8.150 nan 0.000 0.529 374 V N -0.002 119.901 119.914 -0.017 0.000 3.052 374 V HA -0.077 4.043 4.120 0.000 0.000 0.254 374 V C 2.200 178.289 176.094 -0.008 0.000 1.100 374 V CA 1.605 63.886 62.300 -0.031 0.000 1.112 374 V CB -0.273 31.548 31.823 -0.004 0.000 0.738 374 V HN 0.467 nan 8.190 nan 0.000 0.469 375 K N 0.645 121.046 120.400 0.001 0.000 2.001 375 K HA -0.058 4.262 4.320 0.000 0.000 0.208 375 K C 1.510 178.112 176.600 0.003 0.000 1.048 375 K CA 1.013 57.304 56.287 0.007 0.000 0.932 375 K CB -0.124 32.380 32.500 0.007 0.000 0.715 375 K HN 0.317 nan 8.250 nan 0.000 0.437 376 K N 0.747 121.146 120.400 -0.002 0.000 2.706 376 K HA 0.074 4.394 4.320 0.000 0.000 0.217 376 K C 0.909 177.498 176.600 -0.018 0.000 1.019 376 K CA 0.354 56.638 56.287 -0.006 0.000 1.181 376 K CB 0.146 32.645 32.500 -0.002 0.000 0.940 376 K HN 0.218 nan 8.250 nan 0.000 0.491 377 I N -1.782 118.776 120.570 -0.019 0.000 5.046 377 I HA 0.017 4.187 4.170 0.000 0.000 0.341 377 I C 1.402 177.528 176.117 0.014 0.000 1.257 377 I CA 0.223 61.506 61.300 -0.028 0.000 1.421 377 I CB 0.775 38.724 38.000 -0.084 0.000 1.495 377 I HN 0.049 nan 8.210 nan 0.000 0.518 378 A N 0.132 122.972 122.820 0.033 0.000 2.085 378 A HA 0.053 4.373 4.320 0.000 0.000 0.208 378 A C 1.929 179.505 177.584 -0.013 0.000 1.191 378 A CA 0.528 52.619 52.037 0.089 0.000 0.799 378 A CB -0.004 19.079 19.000 0.139 0.000 0.877 378 A HN 0.323 nan 8.150 nan 0.000 0.473 379 E N -0.202 119.997 120.200 -0.002 0.000 2.385 379 E HA 0.193 4.543 4.350 0.000 0.000 0.194 379 E C 1.404 178.012 176.600 0.013 0.000 1.013 379 E CA 0.590 57.001 56.400 0.018 0.000 0.866 379 E CB 0.047 29.763 29.700 0.026 0.000 0.832 379 E HN 0.480 nan 8.360 nan 0.000 0.500 380 A N 0.003 122.815 122.820 -0.014 0.000 2.308 380 A HA 0.415 4.735 4.320 0.000 0.000 0.217 380 A C 1.682 179.240 177.584 -0.044 0.000 1.216 380 A CA 0.618 52.639 52.037 -0.027 0.000 0.864 380 A CB 0.226 19.211 19.000 -0.024 0.000 0.902 380 A HN 0.278 nan 8.150 nan 0.000 0.499 381 A N -1.849 120.929 122.820 -0.070 0.000 2.229 381 A HA 0.398 4.718 4.320 0.000 0.000 0.211 381 A C 1.481 178.930 177.584 -0.225 0.000 1.193 381 A CA 0.417 52.393 52.037 -0.101 0.000 0.879 381 A CB -0.276 18.709 19.000 -0.024 0.000 0.911 381 A HN 0.461 nan 8.150 nan 0.000 0.492 382 F N 0.981 120.652 119.950 -0.464 0.000 2.262 382 F HA 0.163 4.690 4.527 0.000 0.000 0.292 382 F C 1.922 177.581 175.800 -0.234 0.000 1.081 382 F CA 1.046 58.765 58.000 -0.468 0.000 1.355 382 F CB -0.114 38.620 39.000 -0.445 0.000 1.069 382 F HN 0.184 nan 8.300 nan 0.000 0.506 383 R N 0.289 120.693 120.500 -0.161 0.000 2.303 383 R HA -0.073 4.267 4.340 0.000 0.000 0.225 383 R C 1.311 177.497 176.300 -0.191 0.000 1.114 383 R CA 1.530 57.510 56.100 -0.199 0.000 1.007 383 R CB -0.838 29.408 30.300 -0.089 0.000 0.861 383 R HN 0.294 nan 8.270 nan 0.000 0.471 384 V N -0.500 119.315 119.914 -0.166 0.000 3.125 384 V HA 0.053 4.173 4.120 0.000 0.000 0.249 384 V C 1.297 177.314 176.094 -0.129 0.000 1.113 384 V CA 1.291 63.521 62.300 -0.118 0.000 1.106 384 V CB -0.211 31.571 31.823 -0.068 0.000 0.768 384 V HN 0.404 nan 8.190 nan 0.000 0.468 385 N N 0.212 118.807 118.700 -0.174 0.000 2.457 385 N HA -0.108 4.632 4.740 0.000 0.000 0.180 385 N C 1.639 177.032 175.510 -0.195 0.000 1.050 385 N CA 0.517 53.486 53.050 -0.136 0.000 0.906 385 N CB 0.207 38.652 38.487 -0.070 0.000 0.968 385 N HN 0.509 nan 8.380 nan 0.000 0.445 386 E N 1.080 121.085 120.200 -0.325 0.000 2.479 386 E HA 0.021 4.371 4.350 0.000 0.000 0.193 386 E C 0.139 176.630 176.600 -0.182 0.000 1.049 386 E CA 0.357 56.575 56.400 -0.303 0.000 0.870 386 E CB 0.326 29.746 29.700 -0.467 0.000 0.944 386 E HN 0.174 nan 8.360 nan 0.000 0.492 387 K N 0.061 120.375 120.400 -0.143 0.000 2.619 387 K HA 0.166 4.486 4.320 0.000 0.000 0.201 387 K C -0.903 175.660 176.600 -0.061 0.000 1.090 387 K CA 0.058 56.289 56.287 -0.093 0.000 1.063 387 K CB 1.640 34.085 32.500 -0.092 0.000 0.810 387 K HN 0.016 nan 8.250 nan 0.000 0.506 388 T N -1.852 112.669 114.554 -0.056 0.000 2.669 388 T HA 0.069 4.419 4.350 0.000 0.000 0.283 388 T C -1.313 173.373 174.700 -0.022 0.000 1.967 388 T CA -1.167 60.916 62.100 -0.029 0.000 0.941 388 T CB 0.526 69.381 68.868 -0.022 0.000 2.124 388 T HN -0.177 nan 8.240 nan 0.000 0.439 389 E N 2.040 122.237 120.200 -0.005 0.000 2.465 389 E HA 0.160 4.510 4.350 0.000 0.000 0.260 389 E C 0.072 176.679 176.600 0.012 0.000 0.980 389 E CA 0.252 56.657 56.400 0.007 0.000 0.927 389 E CB 0.030 29.740 29.700 0.017 0.000 0.934 389 E HN 0.551 nan 8.360 nan 0.000 0.459 390 N N 4.145 122.859 118.700 0.024 0.000 3.083 390 N HA 0.074 4.814 4.740 0.000 0.000 0.260 390 N C 0.532 176.087 175.510 0.075 0.000 1.163 390 N CA -0.183 52.896 53.050 0.047 0.000 1.060 390 N CB 0.048 38.568 38.487 0.055 0.000 1.345 390 N HN 0.504 nan 8.380 nan 0.000 0.515 391 I N -0.250 120.363 120.570 0.072 0.000 3.334 391 I HA 0.183 4.353 4.170 0.000 0.000 0.282 391 I C 1.253 177.426 176.117 0.093 0.000 1.313 391 I CA 0.064 61.406 61.300 0.070 0.000 1.396 391 I CB -0.976 37.055 38.000 0.051 0.000 1.054 391 I HN 0.482 nan 8.210 nan 0.000 0.495 392 G N 1.633 110.530 108.800 0.162 0.000 2.525 392 G HA2 -0.329 3.631 3.960 0.000 0.000 0.248 392 G HA3 -0.329 3.631 3.960 0.000 0.000 0.248 392 G C 0.840 175.884 174.900 0.239 0.000 1.238 392 G CA 0.636 45.873 45.100 0.228 0.000 0.926 392 G HN 0.502 nan 8.290 nan 0.000 0.574 393 A N -0.317 122.513 122.820 0.016 0.000 1.903 393 A HA -0.165 4.155 4.320 0.000 0.000 0.219 393 A C 2.375 179.889 177.584 -0.117 0.000 1.191 393 A CA 2.787 54.738 52.037 -0.145 0.000 0.638 393 A CB -0.647 18.217 19.000 -0.227 0.000 0.823 393 A HN 0.916 nan 8.150 nan 0.000 0.451 394 R N -1.269 119.113 120.500 -0.196 0.000 2.276 394 R HA -0.220 4.120 4.340 0.000 0.000 0.243 394 R C 2.260 178.492 176.300 -0.113 0.000 1.161 394 R CA 1.512 57.413 56.100 -0.331 0.000 1.007 394 R CB -0.316 29.895 30.300 -0.148 0.000 0.867 394 R HN 0.527 nan 8.270 nan 0.000 0.472 395 R N 1.306 121.836 120.500 0.049 0.000 2.081 395 R HA -0.076 4.264 4.340 0.000 0.000 0.235 395 R C 1.840 178.226 176.300 0.143 0.000 1.131 395 R CA 1.407 57.575 56.100 0.114 0.000 0.960 395 R CB -0.629 29.771 30.300 0.165 0.000 0.856 395 R HN 0.206 nan 8.270 nan 0.000 0.436 396 L N -0.416 120.928 121.223 0.202 0.000 1.990 396 L HA -0.289 4.051 4.340 0.000 0.000 0.213 396 L C 2.440 179.462 176.870 0.253 0.000 1.072 396 L CA 2.223 57.202 54.840 0.232 0.000 0.755 396 L CB -0.749 41.462 42.059 0.252 0.000 0.889 396 L HN 0.461 nan 8.230 nan 0.000 0.432 397 H N -0.897 118.246 119.070 0.122 0.000 2.289 397 H HA -0.218 4.338 4.556 0.000 0.000 0.294 397 H C 2.410 177.800 175.328 0.103 0.000 1.095 397 H CA 1.744 57.868 56.048 0.128 0.000 1.256 397 H CB -0.302 29.531 29.762 0.119 0.000 1.359 397 H HN 0.509 nan 8.280 nan 0.000 0.487 398 T N -0.792 113.894 114.554 0.220 0.000 2.881 398 T HA -0.100 4.250 4.350 0.000 0.000 0.270 398 T C 2.144 176.895 174.700 0.084 0.000 1.068 398 T CA 1.190 63.367 62.100 0.129 0.000 1.131 398 T CB -0.759 68.165 68.868 0.093 0.000 0.871 398 T HN 0.079 nan 8.240 nan 0.000 0.479 399 V N 1.446 121.411 119.914 0.085 0.000 2.283 399 V HA -0.079 4.041 4.120 0.000 0.000 0.243 399 V C 2.880 178.973 176.094 -0.002 0.000 1.039 399 V CA 1.531 63.854 62.300 0.039 0.000 1.016 399 V CB -0.637 31.214 31.823 0.047 0.000 0.650 399 V HN 0.363 nan 8.190 nan 0.000 0.449 400 M N 0.003 119.599 119.600 -0.007 0.000 2.080 400 M HA -0.188 4.292 4.480 0.000 0.000 0.260 400 M C 2.260 178.453 176.300 -0.177 0.000 1.068 400 M CA 1.875 57.091 55.300 -0.141 0.000 1.109 400 M CB -1.388 31.105 32.600 -0.178 0.000 1.342 400 M HN 0.421 nan 8.290 nan 0.000 0.405 401 E N 0.497 120.668 120.200 -0.049 0.000 2.187 401 E HA -0.245 4.105 4.350 0.000 0.000 0.199 401 E C 2.004 178.600 176.600 -0.006 0.000 1.004 401 E CA 1.652 58.059 56.400 0.011 0.000 0.813 401 E CB -0.134 29.622 29.700 0.094 0.000 0.736 401 E HN 0.264 nan 8.360 nan 0.000 0.468 402 R N -0.530 119.961 120.500 -0.015 0.000 2.119 402 R HA 0.046 4.386 4.340 0.000 0.000 0.222 402 R C 2.053 178.334 176.300 -0.032 0.000 1.088 402 R CA 0.856 56.946 56.100 -0.017 0.000 0.984 402 R CB -0.645 29.646 30.300 -0.016 0.000 0.884 402 R HN 0.340 nan 8.270 nan 0.000 0.447 403 L N -0.116 121.075 121.223 -0.054 0.000 2.023 403 L HA 0.054 4.394 4.340 0.000 0.000 0.205 403 L C 1.219 178.092 176.870 0.004 0.000 1.073 403 L CA 1.732 56.549 54.840 -0.040 0.000 0.745 403 L CB -0.302 41.715 42.059 -0.069 0.000 0.900 403 L HN 0.164 nan 8.230 nan 0.000 0.435 404 M N -0.491 119.070 119.600 -0.065 0.000 2.654 404 M HA 0.045 4.525 4.480 0.000 0.000 0.217 404 M C 1.022 177.361 176.300 0.065 0.000 1.183 404 M CA 0.315 55.612 55.300 -0.006 0.000 0.991 404 M CB -1.312 31.184 32.600 -0.173 0.000 1.749 404 M HN 0.245 nan 8.290 nan 0.000 0.475 405 D N 0.968 121.397 120.400 0.048 0.000 2.289 405 D HA -0.085 4.555 4.640 0.000 0.000 0.207 405 D C 1.879 178.231 176.300 0.087 0.000 0.966 405 D CA 0.966 55.000 54.000 0.056 0.000 0.868 405 D CB 0.432 41.241 40.800 0.014 0.000 0.943 405 D HN 0.052 nan 8.370 nan 0.000 0.514 406 K N 0.281 120.742 120.400 0.102 0.000 2.202 406 K HA 0.080 4.400 4.320 0.000 0.000 0.201 406 K C 2.123 178.835 176.600 0.187 0.000 1.051 406 K CA 0.078 56.446 56.287 0.134 0.000 0.977 406 K CB -0.055 32.506 32.500 0.101 0.000 0.792 406 K HN 0.289 nan 8.250 nan 0.000 0.469 407 I N 0.035 120.717 120.570 0.186 0.000 2.339 407 I HA -0.159 4.011 4.170 0.000 0.000 0.245 407 I C 2.013 178.229 176.117 0.165 0.000 1.096 407 I CA 0.876 62.279 61.300 0.170 0.000 1.408 407 I CB -0.199 37.900 38.000 0.164 0.000 1.092 407 I HN 0.010 nan 8.210 nan 0.000 0.423 408 S N 0.278 116.089 115.700 0.186 0.000 2.462 408 S HA -0.237 4.233 4.470 0.000 0.000 0.243 408 S C 1.769 176.503 174.600 0.223 0.000 1.003 408 S CA 1.552 59.870 58.200 0.195 0.000 0.970 408 S CB -0.588 62.743 63.200 0.219 0.000 0.762 408 S HN 0.607 nan 8.310 nan 0.000 0.510 409 F N 2.280 122.269 119.950 0.064 0.000 2.220 409 F HA 0.277 4.804 4.527 0.000 0.000 0.290 409 F C 1.538 177.363 175.800 0.042 0.000 1.080 409 F CA 1.105 59.134 58.000 0.049 0.000 1.318 409 F CB -0.313 38.713 39.000 0.043 0.000 1.063 409 F HN 0.205 nan 8.300 nan 0.000 0.498 410 S N 0.228 115.895 115.700 -0.055 0.000 2.835 410 S HA 0.643 5.113 4.470 0.000 0.000 0.194 410 S C 0.595 175.159 174.600 -0.060 0.000 1.364 410 S CA -0.086 58.010 58.200 -0.172 0.000 1.167 410 S CB 0.252 63.404 63.200 -0.080 0.000 1.223 410 S HN 0.345 nan 8.310 nan 0.000 0.512 411 A N 1.192 123.981 122.820 -0.052 0.000 2.197 411 A HA 0.321 4.641 4.320 0.000 0.000 0.210 411 A C 2.028 179.589 177.584 -0.039 0.000 1.180 411 A CA 0.382 52.408 52.037 -0.018 0.000 0.846 411 A CB -0.339 18.669 19.000 0.012 0.000 0.884 411 A HN 0.588 nan 8.150 nan 0.000 0.487 412 S N 0.866 116.523 115.700 -0.071 0.000 2.336 412 S HA -0.089 4.381 4.470 0.000 0.000 0.216 412 S C 1.107 175.668 174.600 -0.065 0.000 1.032 412 S CA 1.281 59.441 58.200 -0.067 0.000 0.973 412 S CB -0.369 62.778 63.200 -0.088 0.000 0.888 412 S HN 0.548 nan 8.310 nan 0.000 0.455 413 D N 0.964 121.312 120.400 -0.088 0.000 2.392 413 D HA 0.077 4.717 4.640 0.000 0.000 0.228 413 D C 0.029 176.302 176.300 -0.044 0.000 1.003 413 D CA 0.683 54.643 54.000 -0.068 0.000 0.917 413 D CB -0.117 40.632 40.800 -0.085 0.000 0.890 413 D HN 0.347 nan 8.370 nan 0.000 0.532 414 M N 0.559 120.137 119.600 -0.038 0.000 2.073 414 M HA 0.169 4.649 4.480 0.000 0.000 0.218 414 M C -0.634 175.654 176.300 -0.020 0.000 0.949 414 M CA -0.646 54.641 55.300 -0.021 0.000 0.722 414 M CB 1.021 33.615 32.600 -0.011 0.000 1.762 414 M HN -0.272 nan 8.290 nan 0.000 0.348 415 N N 0.540 119.227 118.700 -0.021 0.000 2.498 415 N HA 0.579 5.319 4.740 0.000 0.000 0.287 415 N C 0.829 176.328 175.510 -0.018 0.000 1.097 415 N CA 1.167 54.206 53.050 -0.020 0.000 0.973 415 N CB 1.241 39.716 38.487 -0.021 0.000 1.153 415 N HN 0.695 nan 8.380 nan 0.000 0.472 416 G N 1.186 109.974 108.800 -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 -0.528 174.360 174.900 -0.020 0.000 1.067 416 G CA 0.086 45.174 45.100 -0.020 0.000 0.902 416 G HN 0.634 nan 8.290 nan 0.000 0.500 417 Q N -0.754 119.032 119.800 -0.022 0.000 2.387 417 Q HA 0.650 4.990 4.340 0.000 0.000 0.273 417 Q C -0.639 175.341 176.000 -0.034 0.000 1.089 417 Q CA -0.630 55.159 55.803 -0.023 0.000 0.824 417 Q CB 2.034 30.762 28.738 -0.017 0.000 1.367 417 Q HN 0.167 nan 8.270 nan 0.000 0.443 418 T N 1.558 116.090 114.554 -0.036 0.000 2.963 418 T HA 0.371 4.721 4.350 0.000 0.000 0.343 418 T C -0.613 174.054 174.700 -0.054 0.000 1.146 418 T CA -0.355 61.715 62.100 -0.049 0.000 1.016 418 T CB 0.425 69.267 68.868 -0.043 0.000 1.046 418 T HN 0.223 nan 8.240 nan 0.000 0.496 419 V N 4.179 124.048 119.914 -0.076 0.000 2.472 419 V HA 0.410 4.530 4.120 0.000 0.000 0.290 419 V C 0.319 176.331 176.094 -0.136 0.000 1.037 419 V CA -1.184 61.056 62.300 -0.099 0.000 0.908 419 V CB 1.454 33.209 31.823 -0.115 0.000 0.985 419 V HN 0.701 nan 8.190 nan 0.000 0.454 420 N N 3.830 122.457 118.700 -0.122 0.000 2.444 420 N HA 0.413 5.153 4.740 0.000 0.000 0.271 420 N C -0.676 174.724 175.510 -0.184 0.000 1.069 420 N CA -0.140 52.849 53.050 -0.101 0.000 0.965 420 N CB 1.859 40.322 38.487 -0.041 0.000 1.092 420 N HN 0.587 nan 8.380 nan 0.000 0.476 421 I N 3.407 123.911 120.570 -0.111 0.000 2.310 421 I HA 0.067 4.237 4.170 0.000 0.000 0.287 421 I C -0.044 176.114 176.117 0.069 0.000 1.073 421 I CA -0.481 60.751 61.300 -0.112 0.000 1.216 421 I CB 0.287 38.357 38.000 0.116 0.000 1.415 421 I HN 0.533 nan 8.210 nan 0.000 0.480 422 D N 4.908 125.368 120.400 0.099 0.000 2.712 422 D HA 0.452 5.092 4.640 0.000 0.000 0.252 422 D C 0.977 177.347 176.300 0.117 0.000 1.123 422 D CA -0.529 53.529 54.000 0.097 0.000 1.109 422 D CB 0.567 41.410 40.800 0.072 0.000 1.313 422 D HN 0.263 nan 8.370 nan 0.000 0.629 423 A N 0.311 123.176 122.820 0.075 0.000 1.852 423 A HA -0.073 4.247 4.320 0.000 0.000 0.217 423 A C 2.203 179.827 177.584 0.066 0.000 1.215 423 A CA 3.542 55.613 52.037 0.056 0.000 0.641 423 A CB -1.688 17.334 19.000 0.037 0.000 0.838 423 A HN 0.829 nan 8.150 nan 0.000 0.450 424 A N -2.493 120.369 122.820 0.071 0.000 2.076 424 A HA -0.114 4.206 4.320 0.000 0.000 0.220 424 A C 2.068 179.701 177.584 0.082 0.000 1.160 424 A CA 1.888 53.963 52.037 0.062 0.000 0.653 424 A CB -0.664 18.372 19.000 0.061 0.000 0.801 424 A HN 0.842 nan 8.150 nan 0.000 0.455 425 Y N -0.244 120.062 120.300 0.010 0.000 2.262 425 Y HA -0.021 4.529 4.550 0.000 0.000 0.295 425 Y C 2.254 178.155 175.900 0.002 0.000 1.121 425 Y CA 1.497 59.605 58.100 0.014 0.000 1.144 425 Y CB -0.047 38.430 38.460 0.029 0.000 1.043 425 Y HN 0.041 nan 8.280 nan 0.000 0.528 426 V N 0.924 120.916 119.914 0.131 0.000 2.332 426 V HA -0.339 3.781 4.120 0.000 0.000 0.248 426 V C 2.645 178.694 176.094 -0.074 0.000 1.055 426 V CA 1.756 64.070 62.300 0.024 0.000 1.038 426 V CB -1.697 30.148 31.823 0.037 0.000 0.651 426 V HN 0.554 nan 8.190 nan 0.000 0.450 427 A N -0.128 122.662 122.820 -0.051 0.000 1.834 427 A HA -0.288 4.032 4.320 0.000 0.000 0.216 427 A C 1.948 179.474 177.584 -0.096 0.000 1.203 427 A CA 1.950 53.952 52.037 -0.058 0.000 0.621 427 A CB -0.789 18.192 19.000 -0.032 0.000 0.841 427 A HN 0.501 nan 8.150 nan 0.000 0.446 428 D N -0.267 120.061 120.400 -0.121 0.000 2.490 428 D HA 0.327 4.967 4.640 0.000 0.000 0.255 428 D C 1.064 177.228 176.300 -0.226 0.000 1.248 428 D CA 0.677 54.593 54.000 -0.140 0.000 0.887 428 D CB -0.004 40.727 40.800 -0.115 0.000 0.978 428 D HN 0.350 nan 8.370 nan 0.000 0.491 429 A N -0.560 122.121 122.820 -0.231 0.000 1.999 429 A HA 0.120 4.440 4.320 0.000 0.000 0.200 429 A C 1.942 179.443 177.584 -0.139 0.000 1.363 429 A CA 0.066 51.947 52.037 -0.260 0.000 0.844 429 A CB 0.011 18.823 19.000 -0.314 0.000 0.954 429 A HN 0.310 nan 8.150 nan 0.000 0.481 430 L N -4.009 117.152 121.223 -0.103 0.000 2.416 430 L HA 0.735 5.075 4.340 0.000 0.000 0.188 430 L C 1.496 178.331 176.870 -0.058 0.000 1.145 430 L CA 0.570 55.369 54.840 -0.068 0.000 0.826 430 L CB -0.624 41.402 42.059 -0.054 0.000 1.064 430 L HN 0.522 nan 8.230 nan 0.000 0.490 431 G N 0.338 109.105 108.800 -0.055 0.000 1.812 431 G HA2 0.074 4.034 3.960 0.000 0.000 0.053 431 G HA3 0.074 4.034 3.960 0.000 0.000 0.053 431 G C -1.343 173.534 174.900 -0.039 0.000 0.844 431 G CA 0.074 45.147 45.100 -0.046 0.000 1.151 431 G HN 0.633 nan 8.290 nan 0.000 0.362 432 E N -0.865 119.314 120.200 -0.035 0.000 2.388 432 E HA 0.555 4.905 4.350 0.000 0.000 0.282 432 E C -1.783 174.798 176.600 -0.031 0.000 1.026 432 E CA -0.851 55.529 56.400 -0.033 0.000 0.820 432 E CB 2.183 31.865 29.700 -0.030 0.000 1.226 432 E HN 0.892 nan 8.360 nan 0.000 0.432 433 V N 0.945 120.838 119.914 -0.034 0.000 2.709 433 V HA 0.550 4.670 4.120 0.000 0.000 0.308 433 V C -0.097 175.975 176.094 -0.036 0.000 1.062 433 V CA -0.680 61.599 62.300 -0.034 0.000 0.901 433 V CB 1.613 33.415 31.823 -0.036 0.000 1.003 433 V HN 0.665 nan 8.190 nan 0.000 0.425 434 V N 2.012 121.906 119.914 -0.033 0.000 3.184 434 V HA 0.524 4.644 4.120 0.000 0.000 0.308 434 V C 0.395 176.469 176.094 -0.034 0.000 1.243 434 V CA -0.831 61.448 62.300 -0.035 0.000 1.058 434 V CB 1.828 33.632 31.823 -0.032 0.000 1.183 434 V HN 0.913 nan 8.190 nan 0.000 0.471 435 E N 0.525 120.704 120.200 -0.035 0.000 4.471 435 E HA 0.078 4.428 4.350 0.000 0.000 0.438 435 E C 0.166 176.752 176.600 -0.023 0.000 1.497 435 E CA 0.075 56.456 56.400 -0.031 0.000 2.657 435 E CB 0.131 29.811 29.700 -0.034 0.000 1.488 435 E HN 0.680 nan 8.360 nan 0.000 0.743 436 N N 0.352 119.041 118.700 -0.019 0.000 2.328 436 N HA -0.038 4.702 4.740 0.000 0.000 0.247 436 N C -0.684 174.802 175.510 -0.039 0.000 1.165 436 N CA 0.099 53.143 53.050 -0.010 0.000 0.873 436 N CB 0.267 38.767 38.487 0.023 0.000 1.125 436 N HN 0.475 nan 8.380 nan 0.000 0.513 437 E N 0.821 120.989 120.200 -0.054 0.000 2.365 437 E HA -0.320 4.030 4.350 0.000 0.000 0.237 437 E C 0.318 176.834 176.600 -0.140 0.000 1.238 437 E CA 0.335 56.685 56.400 -0.083 0.000 0.718 437 E CB -0.820 28.834 29.700 -0.076 0.000 1.218 437 E HN 0.465 nan 8.360 nan 0.000 0.387 438 D N 0.293 120.619 120.400 -0.123 0.000 2.204 438 D HA -0.242 4.398 4.640 0.000 0.000 0.189 438 D C 1.977 178.094 176.300 -0.306 0.000 1.006 438 D CA 2.436 56.330 54.000 -0.178 0.000 0.855 438 D CB -0.387 40.369 40.800 -0.074 0.000 0.946 438 D HN 0.602 nan 8.370 nan 0.000 0.448 439 L N -0.276 120.832 121.223 -0.192 0.000 1.934 439 L HA -0.243 4.097 4.340 0.000 0.000 0.227 439 L C 2.352 179.087 176.870 -0.225 0.000 1.084 439 L CA 2.345 57.079 54.840 -0.177 0.000 0.790 439 L CB -1.514 40.482 42.059 -0.106 0.000 0.896 439 L HN -0.141 nan 8.230 nan 0.000 0.437 440 S N -0.350 115.243 115.700 -0.178 0.000 2.474 440 S HA -0.232 4.238 4.470 0.000 0.000 0.261 440 S C 1.524 176.008 174.600 -0.194 0.000 1.099 440 S CA 1.737 59.844 58.200 -0.155 0.000 1.048 440 S CB -0.512 62.613 63.200 -0.124 0.000 0.851 440 S HN 0.397 nan 8.310 nan 0.000 0.480 441 R N 0.051 120.333 120.500 -0.362 0.000 2.449 441 R HA 0.332 4.672 4.340 0.000 0.000 0.130 441 R C 0.163 176.240 176.300 -0.372 0.000 1.404 441 R CA -0.735 55.118 56.100 -0.413 0.000 1.271 441 R CB -1.130 28.731 30.300 -0.731 0.000 1.431 441 R HN 0.361 nan 8.270 nan 0.000 0.477 442 F N 1.787 121.733 119.950 -0.007 0.000 2.337 442 F HA 0.146 4.673 4.527 0.000 0.000 0.291 442 F C 0.009 175.805 175.800 -0.007 0.000 1.230 442 F CA 0.010 58.006 58.000 -0.006 0.000 0.923 442 F CB -0.785 38.211 39.000 -0.006 0.000 1.264 442 F HN -0.054 nan 8.300 nan 0.000 0.604 443 I N 3.082 123.658 120.570 0.011 0.000 2.739 443 I HA 0.248 4.418 4.170 0.000 0.000 0.287 443 I C -0.943 175.167 176.117 -0.011 0.000 1.558 443 I CA -0.837 60.460 61.300 -0.004 0.000 1.050 443 I CB 1.718 39.683 38.000 -0.058 0.000 1.432 443 I HN 0.529 nan 8.210 nan 0.000 0.432 444 L N 0.000 121.225 121.223 0.003 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 444 L CB 0.000 42.064 42.059 0.008 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502