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 2gz3_1_C DATA FIRST_RESID 2 DATA SEQUENCE GYTVAVVGAT GAVGAQMIKM LEESTLPIDK IRYLASARSA GKSLKFKDQD DATA SEQUENCE ITIEETTETA FEGVDIALFS AGSSTSAKYA PYAVKAGVVV VDNTSYFRQN DATA SEQUENCE PDVPLVVPEV NAHALDAHNG IIACPNCSTI QMMVALEPVR QKWGLDRIIV DATA SEQUENCE STYQAVSGAG MGAILETQRE LREVLNDGVK PCDLHAEILP SGGDKKHYPI DATA SEQUENCE AFNALPQIDV FTDNDYTYEE MKMTKETKKI MEDDSIAVSA TCVRIPVLSA DATA SEQUENCE HSESVYIETK EVAPIEEVKA AIAAFPGAVL EDDVAHQIYP QAINAVGSRD DATA SEQUENCE TFVGRIRKDL DAEKGIHMWV VSDNLLKGAA WNSVQIAETL HERGLVRPTX DATA SEQUENCE XLKFELK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.635 174.900 -0.442 0.000 0.946 2 G CA 0.000 44.822 45.100 -0.463 0.000 0.502 3 Y N -0.101 120.169 120.300 -0.049 0.000 2.487 3 Y HA 0.648 5.199 4.550 0.002 0.000 0.337 3 Y C 0.662 176.530 175.900 -0.053 0.000 1.076 3 Y CA -0.788 57.289 58.100 -0.039 0.000 1.115 3 Y CB 2.129 40.563 38.460 -0.043 0.000 1.235 3 Y HN 0.335 nan 8.280 nan 0.000 0.468 4 T N 3.106 117.748 114.554 0.146 0.000 2.728 4 T HA 0.474 4.826 4.350 0.003 0.000 0.296 4 T C -0.452 174.277 174.700 0.049 0.000 0.940 4 T CA -0.512 61.617 62.100 0.048 0.000 1.013 4 T CB -0.037 68.848 68.868 0.029 0.000 0.912 4 T HN 0.305 nan 8.240 nan 0.000 0.484 5 V N 2.711 122.620 119.914 -0.007 0.000 2.483 5 V HA 0.793 4.914 4.120 0.003 0.000 0.295 5 V C 0.174 176.253 176.094 -0.025 0.000 1.035 5 V CA -1.042 61.253 62.300 -0.008 0.000 0.896 5 V CB 1.455 33.266 31.823 -0.020 0.000 0.986 5 V HN 1.011 nan 8.190 nan 0.000 0.447 6 A N 4.177 127.015 122.820 0.031 0.000 2.331 6 A HA 0.812 5.133 4.320 0.003 0.000 0.320 6 A C -0.807 176.807 177.584 0.051 0.000 1.138 6 A CA -0.548 51.509 52.037 0.034 0.000 0.790 6 A CB 1.560 20.602 19.000 0.070 0.000 1.206 6 A HN 0.654 nan 8.150 nan 0.000 0.470 7 V N 3.642 123.603 119.914 0.080 0.000 2.333 7 V HA 0.282 4.403 4.120 0.003 0.000 0.274 7 V C -0.168 175.898 176.094 -0.048 0.000 1.028 7 V CA -0.405 61.923 62.300 0.046 0.000 0.851 7 V CB 1.221 33.106 31.823 0.103 0.000 1.000 7 V HN 0.612 nan 8.190 nan 0.000 0.456 8 V N 4.248 124.045 119.914 -0.194 0.000 2.364 8 V HA 0.694 4.816 4.120 0.003 0.000 0.272 8 V C 1.014 176.994 176.094 -0.190 0.000 1.036 8 V CA 0.488 62.596 62.300 -0.321 0.000 0.880 8 V CB 0.673 31.971 31.823 -0.875 0.000 0.991 8 V HN 1.184 nan 8.190 nan 0.000 0.460 9 G N 4.215 112.939 108.800 -0.127 0.000 2.255 9 G HA2 -0.069 3.893 3.960 0.003 0.000 0.239 9 G HA3 -0.069 3.893 3.960 0.003 0.000 0.239 9 G C 0.728 175.575 174.900 -0.088 0.000 1.083 9 G CA 0.222 45.276 45.100 -0.076 0.000 0.826 9 G HN 1.290 nan 8.290 nan 0.000 0.493 10 A N -0.370 122.378 122.820 -0.120 0.000 2.121 10 A HA 0.248 4.569 4.320 0.003 0.000 0.218 10 A C 2.387 179.854 177.584 -0.196 0.000 1.154 10 A CA 2.521 54.430 52.037 -0.214 0.000 0.679 10 A CB -0.358 18.431 19.000 -0.352 0.000 0.795 10 A HN 1.613 nan 8.150 nan 0.000 0.458 11 T N -3.571 110.911 114.554 -0.120 0.000 3.086 11 T HA 0.416 4.768 4.350 0.003 0.000 0.250 11 T C 0.958 175.621 174.700 -0.062 0.000 1.074 11 T CA 0.343 62.389 62.100 -0.090 0.000 0.988 11 T CB 0.148 68.978 68.868 -0.062 0.000 0.988 11 T HN 0.354 nan 8.240 nan 0.000 0.530 12 G N 0.372 109.140 108.800 -0.054 0.000 2.525 12 G HA2 0.559 4.520 3.960 0.003 0.000 0.287 12 G HA3 0.559 4.520 3.960 0.003 0.000 0.287 12 G C 1.199 176.081 174.900 -0.030 0.000 1.350 12 G CA -0.340 44.741 45.100 -0.033 0.000 1.039 12 G HN 0.262 nan 8.290 nan 0.000 0.513 13 A N -1.281 121.529 122.820 -0.016 0.000 1.877 13 A HA 0.008 4.329 4.320 0.003 0.000 0.216 13 A C 2.499 180.078 177.584 -0.008 0.000 1.186 13 A CA 2.115 54.145 52.037 -0.010 0.000 0.620 13 A CB -0.724 18.275 19.000 -0.001 0.000 0.822 13 A HN 0.481 nan 8.150 nan 0.000 0.443 14 V N -0.158 119.756 119.914 -0.001 0.000 2.323 14 V HA -0.108 4.013 4.120 0.003 0.000 0.244 14 V C 2.875 178.969 176.094 -0.001 0.000 1.041 14 V CA 1.753 64.057 62.300 0.008 0.000 1.025 14 V CB -1.587 30.249 31.823 0.021 0.000 0.656 14 V HN 0.601 nan 8.190 nan 0.000 0.451 15 G N 0.014 108.802 108.800 -0.020 0.000 2.505 15 G HA2 -0.320 3.642 3.960 0.003 0.000 0.220 15 G HA3 -0.320 3.642 3.960 0.003 0.000 0.220 15 G C 1.726 176.578 174.900 -0.079 0.000 1.145 15 G CA 1.384 46.451 45.100 -0.054 0.000 0.761 15 G HN 0.630 nan 8.290 nan 0.000 0.571 16 A N -0.379 122.401 122.820 -0.067 0.000 1.930 16 A HA -0.016 4.305 4.320 0.003 0.000 0.217 16 A C 2.391 179.958 177.584 -0.029 0.000 1.175 16 A CA 1.838 53.835 52.037 -0.067 0.000 0.627 16 A CB -0.253 18.716 19.000 -0.052 0.000 0.815 16 A HN 0.327 nan 8.150 nan 0.000 0.443 17 Q N -1.232 118.565 119.800 -0.005 0.000 2.297 17 Q HA 0.002 4.344 4.340 0.003 0.000 0.204 17 Q C 1.929 177.961 176.000 0.052 0.000 0.962 17 Q CA 1.086 56.903 55.803 0.023 0.000 0.879 17 Q CB -0.375 28.383 28.738 0.033 0.000 0.947 17 Q HN 0.757 nan 8.270 nan 0.000 0.462 18 M N -0.262 119.365 119.600 0.044 0.000 2.159 18 M HA -0.155 4.326 4.480 0.003 0.000 0.263 18 M C 1.592 177.955 176.300 0.105 0.000 1.063 18 M CA 1.041 56.385 55.300 0.074 0.000 1.110 18 M CB -0.018 32.610 32.600 0.047 0.000 1.374 18 M HN 0.096 nan 8.290 nan 0.000 0.411 19 I N 0.164 120.774 120.570 0.067 0.000 2.179 19 I HA -0.301 3.871 4.170 0.003 0.000 0.242 19 I C 2.141 178.332 176.117 0.124 0.000 1.088 19 I CA 1.619 63.000 61.300 0.135 0.000 1.357 19 I CB -0.524 37.491 38.000 0.025 0.000 1.051 19 I HN 0.167 nan 8.210 nan 0.000 0.409 20 K N -0.400 120.033 120.400 0.055 0.000 2.057 20 K HA -0.158 4.164 4.320 0.003 0.000 0.207 20 K C 2.035 178.665 176.600 0.050 0.000 1.049 20 K CA 1.300 57.600 56.287 0.023 0.000 0.931 20 K CB -0.267 32.236 32.500 0.005 0.000 0.714 20 K HN 0.242 nan 8.250 nan 0.000 0.440 21 M N 0.607 120.270 119.600 0.104 0.000 2.254 21 M HA -0.060 4.421 4.480 0.003 0.000 0.265 21 M C 2.171 178.590 176.300 0.198 0.000 1.066 21 M CA 1.302 56.702 55.300 0.167 0.000 1.123 21 M CB -0.731 32.026 32.600 0.263 0.000 1.388 21 M HN 0.131 nan 8.290 nan 0.000 0.425 22 L N -0.474 120.878 121.223 0.216 0.000 2.131 22 L HA -0.148 4.193 4.340 0.003 0.000 0.206 22 L C 2.292 179.343 176.870 0.301 0.000 1.087 22 L CA 0.856 55.869 54.840 0.288 0.000 0.767 22 L CB -0.406 41.880 42.059 0.378 0.000 0.917 22 L HN 0.327 nan 8.230 nan 0.000 0.441 23 E N 0.391 120.672 120.200 0.135 0.000 2.085 23 E HA -0.240 4.111 4.350 0.003 0.000 0.194 23 E C 1.453 178.026 176.600 -0.045 0.000 0.994 23 E CA 1.533 57.829 56.400 -0.174 0.000 0.801 23 E CB 0.020 29.520 29.700 -0.335 0.000 0.743 23 E HN 0.612 nan 8.360 nan 0.000 0.453 24 E N 0.640 120.849 120.200 0.014 0.000 2.463 24 E HA 0.115 4.467 4.350 0.003 0.000 0.193 24 E C 0.498 177.148 176.600 0.084 0.000 1.041 24 E CA -0.177 56.238 56.400 0.024 0.000 0.879 24 E CB 0.571 30.262 29.700 -0.014 0.000 0.997 24 E HN -0.120 nan 8.360 nan 0.000 0.478 25 S N 1.364 117.147 115.700 0.138 0.000 2.608 25 S HA 0.049 4.521 4.470 0.003 0.000 0.261 25 S C 1.218 175.900 174.600 0.137 0.000 1.314 25 S CA 0.319 58.624 58.200 0.175 0.000 0.992 25 S CB 0.977 64.292 63.200 0.190 0.000 0.935 25 S HN 0.361 nan 8.310 nan 0.000 0.564 26 T N 1.279 115.917 114.554 0.140 0.000 3.086 26 T HA 0.245 4.596 4.350 0.003 0.000 0.250 26 T C 0.407 175.155 174.700 0.080 0.000 1.074 26 T CA -0.360 61.808 62.100 0.114 0.000 0.988 26 T CB -0.177 68.772 68.868 0.136 0.000 0.988 26 T HN 0.309 nan 8.240 nan 0.000 0.530 27 L N 4.475 125.742 121.223 0.073 0.000 2.513 27 L HA 0.329 4.670 4.340 0.003 0.000 0.272 27 L C -2.219 174.643 176.870 -0.014 0.000 1.187 27 L CA -2.037 52.807 54.840 0.006 0.000 0.895 27 L CB 0.222 42.324 42.059 0.070 0.000 1.147 27 L HN 0.042 nan 8.230 nan 0.000 0.483 28 P HA 0.246 nan 4.420 nan 0.000 0.282 28 P C -0.904 176.358 177.300 -0.063 0.000 1.274 28 P CA 0.074 63.100 63.100 -0.123 0.000 0.770 28 P CB 0.445 31.989 31.700 -0.261 0.000 0.867 29 I N 3.383 123.947 120.570 -0.010 0.000 2.420 29 I HA 0.186 4.357 4.170 0.003 0.000 0.282 29 I C 0.728 176.820 176.117 -0.043 0.000 1.019 29 I CA -0.356 60.936 61.300 -0.013 0.000 1.130 29 I CB 1.606 39.594 38.000 -0.020 0.000 1.262 29 I HN 0.142 nan 8.210 nan 0.000 0.454 30 D N 4.098 124.462 120.400 -0.060 0.000 2.213 30 D HA 0.024 4.665 4.640 0.003 0.000 0.205 30 D C 0.622 176.876 176.300 -0.078 0.000 0.961 30 D CA 1.260 55.224 54.000 -0.060 0.000 0.853 30 D CB 0.481 41.246 40.800 -0.060 0.000 0.967 30 D HN 0.381 nan 8.370 nan 0.000 0.496 31 K N 0.032 120.370 120.400 -0.103 0.000 2.525 31 K HA 0.469 4.790 4.320 0.003 0.000 0.254 31 K C -1.839 174.629 176.600 -0.219 0.000 0.934 31 K CA -0.601 55.598 56.287 -0.147 0.000 0.802 31 K CB 2.222 34.662 32.500 -0.100 0.000 1.295 31 K HN -0.129 nan 8.250 nan 0.000 0.433 32 I N 2.518 122.885 120.570 -0.339 0.000 2.646 32 I HA 0.525 4.696 4.170 0.003 0.000 0.299 32 I C -1.339 174.520 176.117 -0.430 0.000 1.036 32 I CA -0.694 60.344 61.300 -0.436 0.000 1.074 32 I CB 1.610 39.142 38.000 -0.780 0.000 1.258 32 I HN 0.611 nan 8.210 nan 0.000 0.430 33 R N 5.648 125.940 120.500 -0.347 0.000 2.574 33 R HA 0.439 4.780 4.340 0.003 0.000 0.288 33 R C -1.927 174.291 176.300 -0.136 0.000 1.004 33 R CA -0.729 55.199 56.100 -0.288 0.000 0.895 33 R CB 1.811 32.007 30.300 -0.174 0.000 1.191 33 R HN 0.390 nan 8.270 nan 0.000 0.444 34 Y N 3.333 123.572 120.300 -0.102 0.000 2.342 34 Y HA 0.412 4.963 4.550 0.002 0.000 0.338 34 Y C -0.315 175.510 175.900 -0.125 0.000 0.965 34 Y CA -1.132 56.912 58.100 -0.094 0.000 1.159 34 Y CB 0.958 39.384 38.460 -0.056 0.000 1.157 34 Y HN 0.289 nan 8.280 nan 0.000 0.486 35 L N 2.840 124.067 121.223 0.008 0.000 2.346 35 L HA 0.944 5.285 4.340 0.003 0.000 0.274 35 L C 0.095 176.898 176.870 -0.111 0.000 1.007 35 L CA -0.445 54.327 54.840 -0.113 0.000 0.818 35 L CB 1.787 43.710 42.059 -0.227 0.000 1.284 35 L HN 0.778 nan 8.230 nan 0.000 0.424 36 A N 0.588 123.339 122.820 -0.115 0.000 2.806 36 A HA 0.794 5.115 4.320 0.003 0.000 0.310 36 A C -0.547 176.982 177.584 -0.091 0.000 1.169 36 A CA 0.130 52.112 52.037 -0.092 0.000 0.621 36 A CB 0.502 19.465 19.000 -0.061 0.000 1.412 36 A HN 0.643 nan 8.150 nan 0.000 0.576 37 S N -0.509 115.158 115.700 -0.054 0.000 2.641 37 S HA 0.530 5.002 4.470 0.003 0.000 0.261 37 S C 1.389 175.964 174.600 -0.042 0.000 1.257 37 S CA 0.406 58.582 58.200 -0.041 0.000 0.983 37 S CB 0.804 63.999 63.200 -0.009 0.000 0.990 37 S HN 2.152 nan 8.310 nan 0.000 0.572 38 A N 1.069 123.871 122.820 -0.030 0.000 1.978 38 A HA -0.131 4.191 4.320 0.003 0.000 0.220 38 A C 2.296 179.867 177.584 -0.023 0.000 1.170 38 A CA 1.619 53.639 52.037 -0.028 0.000 0.636 38 A CB -0.970 18.020 19.000 -0.018 0.000 0.810 38 A HN 0.943 nan 8.150 nan 0.000 0.448 39 R N -1.148 119.341 120.500 -0.017 0.000 2.276 39 R HA 0.141 4.482 4.340 0.003 0.000 0.203 39 R C 1.374 177.664 176.300 -0.016 0.000 1.017 39 R CA 1.422 57.513 56.100 -0.014 0.000 1.010 39 R CB -0.337 29.957 30.300 -0.009 0.000 0.900 39 R HN 0.274 nan 8.270 nan 0.000 0.469 40 S N 0.666 116.353 115.700 -0.021 0.000 2.492 40 S HA 0.258 4.729 4.470 0.003 0.000 0.218 40 S C 0.781 175.369 174.600 -0.019 0.000 1.016 40 S CA 0.059 58.247 58.200 -0.020 0.000 0.916 40 S CB 0.560 63.745 63.200 -0.026 0.000 0.791 40 S HN 0.512 nan 8.310 nan 0.000 0.513 41 A N 1.017 123.821 122.820 -0.027 0.000 2.548 41 A HA 0.482 4.804 4.320 0.003 0.000 0.247 41 A C 1.490 179.061 177.584 -0.022 0.000 1.067 41 A CA 0.691 52.709 52.037 -0.032 0.000 0.757 41 A CB -0.683 18.291 19.000 -0.043 0.000 0.996 41 A HN 0.824 nan 8.150 nan 0.000 0.504 42 G N 2.238 111.027 108.800 -0.019 0.000 2.308 42 G HA2 -0.223 3.739 3.960 0.003 0.000 0.221 42 G HA3 -0.223 3.739 3.960 0.003 0.000 0.221 42 G C 0.475 175.373 174.900 -0.004 0.000 1.032 42 G CA 0.367 45.459 45.100 -0.014 0.000 0.623 42 G HN 0.864 nan 8.290 nan 0.000 0.506 43 K N 0.966 121.367 120.400 0.001 0.000 2.230 43 K HA 0.569 4.891 4.320 0.003 0.000 0.253 43 K C 0.061 176.677 176.600 0.027 0.000 1.008 43 K CA 0.513 56.806 56.287 0.010 0.000 0.910 43 K CB 0.714 33.218 32.500 0.007 0.000 0.994 43 K HN 0.176 nan 8.250 nan 0.000 0.495 44 S N 0.573 116.295 115.700 0.035 0.000 2.536 44 S HA 0.583 5.054 4.470 0.003 0.000 0.298 44 S C -1.283 173.369 174.600 0.086 0.000 1.083 44 S CA -0.759 57.478 58.200 0.063 0.000 0.995 44 S CB 0.971 64.199 63.200 0.046 0.000 1.058 44 S HN 0.236 nan 8.310 nan 0.000 0.488 45 L N 2.386 123.707 121.223 0.164 0.000 2.350 45 L HA 0.569 4.911 4.340 0.003 0.000 0.260 45 L C -0.582 176.453 176.870 0.275 0.000 1.015 45 L CA -0.601 54.354 54.840 0.191 0.000 0.821 45 L CB 1.637 43.791 42.059 0.158 0.000 1.370 45 L HN 0.450 nan 8.230 nan 0.000 0.416 46 K N 1.631 122.163 120.400 0.219 0.000 2.143 46 K HA 0.387 4.708 4.320 0.003 0.000 0.272 46 K C -1.222 175.586 176.600 0.347 0.000 1.001 46 K CA -0.267 56.146 56.287 0.210 0.000 0.915 46 K CB 1.424 33.983 32.500 0.099 0.000 1.047 46 K HN 0.373 nan 8.250 nan 0.000 0.458 47 F N 3.798 123.832 119.950 0.139 0.000 2.427 47 F HA 0.188 4.716 4.527 0.002 0.000 0.348 47 F C 0.636 176.470 175.800 0.057 0.000 1.125 47 F CA -0.114 57.959 58.000 0.121 0.000 0.989 47 F CB 0.480 39.518 39.000 0.063 0.000 1.165 47 F HN 0.609 nan 8.300 nan 0.000 0.442 48 K N 2.524 122.703 120.400 -0.368 0.000 1.699 48 K HA -0.266 4.056 4.320 0.003 0.000 0.127 48 K C -0.464 176.093 176.600 -0.071 0.000 1.157 48 K CA 1.930 58.068 56.287 -0.247 0.000 0.341 48 K CB -0.888 31.451 32.500 -0.269 0.000 0.645 48 K HN 0.645 nan 8.250 nan 0.000 0.848 49 D N 2.529 122.910 120.400 -0.031 0.000 3.058 49 D HA 0.100 4.741 4.640 0.003 0.000 0.272 49 D C -0.122 176.195 176.300 0.029 0.000 1.350 49 D CA 0.199 54.199 54.000 0.000 0.000 0.863 49 D CB 0.427 41.222 40.800 -0.007 0.000 1.064 49 D HN 0.334 nan 8.370 nan 0.000 0.488 50 Q N 0.577 120.413 119.800 0.060 0.000 2.359 50 Q HA 0.354 4.696 4.340 0.003 0.000 0.274 50 Q C -1.822 174.227 176.000 0.081 0.000 1.074 50 Q CA -0.699 55.146 55.803 0.071 0.000 0.810 50 Q CB 1.946 30.741 28.738 0.095 0.000 1.342 50 Q HN -0.208 nan 8.270 nan 0.000 0.427 51 D N 2.957 123.387 120.400 0.049 0.000 2.210 51 D HA 0.466 5.108 4.640 0.003 0.000 0.249 51 D C -0.737 175.574 176.300 0.018 0.000 1.078 51 D CA -0.039 53.989 54.000 0.048 0.000 0.875 51 D CB 1.262 42.081 40.800 0.031 0.000 1.175 51 D HN 0.419 nan 8.370 nan 0.000 0.440 52 I N 1.746 122.333 120.570 0.028 0.000 2.466 52 I HA 0.209 4.380 4.170 0.003 0.000 0.289 52 I C -0.300 175.821 176.117 0.008 0.000 1.026 52 I CA -0.754 60.510 61.300 -0.060 0.000 1.078 52 I CB 2.019 39.840 38.000 -0.299 0.000 1.249 52 I HN 0.229 nan 8.210 nan 0.000 0.429 53 T N 6.703 121.239 114.554 -0.029 0.000 2.749 53 T HA 0.449 4.801 4.350 0.003 0.000 0.295 53 T C 0.270 174.967 174.700 -0.005 0.000 0.936 53 T CA -0.288 61.809 62.100 -0.007 0.000 1.060 53 T CB 0.369 69.222 68.868 -0.025 0.000 0.904 53 T HN 0.255 nan 8.240 nan 0.000 0.500 54 I N 3.449 124.041 120.570 0.037 0.000 2.648 54 I HA 0.108 4.280 4.170 0.003 0.000 0.284 54 I C 0.815 176.916 176.117 -0.026 0.000 1.153 54 I CA 0.156 61.477 61.300 0.036 0.000 1.426 54 I CB 0.433 38.460 38.000 0.045 0.000 1.381 54 I HN 0.610 nan 8.210 nan 0.000 0.571 55 E N 4.844 125.009 120.200 -0.060 0.000 2.207 55 E HA 0.290 4.642 4.350 0.003 0.000 0.270 55 E C -0.788 175.734 176.600 -0.129 0.000 0.927 55 E CA -0.908 55.431 56.400 -0.102 0.000 0.799 55 E CB 1.569 31.186 29.700 -0.138 0.000 1.172 55 E HN 0.477 nan 8.360 nan 0.000 0.404 56 E N 1.271 121.392 120.200 -0.130 0.000 2.415 56 E HA 0.011 4.362 4.350 0.003 0.000 0.263 56 E C -0.730 175.722 176.600 -0.245 0.000 0.995 56 E CA 0.055 56.364 56.400 -0.151 0.000 0.915 56 E CB 0.579 30.212 29.700 -0.112 0.000 0.951 56 E HN 0.318 nan 8.360 nan 0.000 0.449 57 T N 4.585 118.954 114.554 -0.308 0.000 2.743 57 T HA 0.126 4.477 4.350 0.003 0.000 0.290 57 T C 0.094 174.393 174.700 -0.668 0.000 0.908 57 T CA -0.151 61.639 62.100 -0.517 0.000 1.092 57 T CB 0.188 68.733 68.868 -0.538 0.000 0.882 57 T HN 0.535 nan 8.240 nan 0.000 0.531 58 T N 0.237 114.500 114.554 -0.486 0.000 2.910 58 T HA 0.464 4.815 4.350 0.003 0.000 0.287 58 T C 0.723 175.438 174.700 0.024 0.000 1.050 58 T CA -1.027 60.946 62.100 -0.211 0.000 1.011 58 T CB 1.402 70.203 68.868 -0.112 0.000 1.195 58 T HN 0.234 nan 8.240 nan 0.000 0.540 59 E N 0.281 120.578 120.200 0.162 0.000 2.511 59 E HA 0.098 4.450 4.350 0.003 0.000 0.196 59 E C 1.537 178.175 176.600 0.063 0.000 1.066 59 E CA 0.882 57.313 56.400 0.051 0.000 0.871 59 E CB -0.209 29.179 29.700 -0.521 0.000 0.863 59 E HN 0.860 nan 8.360 nan 0.000 0.520 60 T N -4.102 110.488 114.554 0.059 0.000 2.975 60 T HA 0.375 4.727 4.350 0.003 0.000 0.261 60 T C 1.715 176.420 174.700 0.008 0.000 0.984 60 T CA 0.137 62.272 62.100 0.059 0.000 0.911 60 T CB 0.329 69.201 68.868 0.007 0.000 1.127 60 T HN 0.093 nan 8.240 nan 0.000 0.514 61 A N 0.702 123.430 122.820 -0.153 0.000 2.248 61 A HA 0.348 4.670 4.320 0.003 0.000 0.210 61 A C 1.013 178.330 177.584 -0.446 0.000 1.174 61 A CA 0.333 52.147 52.037 -0.371 0.000 0.750 61 A CB -1.091 17.566 19.000 -0.572 0.000 0.780 61 A HN 0.553 nan 8.150 nan 0.000 0.478 62 F N 0.094 120.073 119.950 0.049 0.000 2.639 62 F HA 0.296 4.824 4.527 0.003 0.000 0.300 62 F C 1.317 177.154 175.800 0.063 0.000 1.109 62 F CA 0.234 58.276 58.000 0.070 0.000 1.335 62 F CB -0.391 38.690 39.000 0.135 0.000 1.014 62 F HN 0.282 nan 8.300 nan 0.000 0.537 63 E N 0.557 120.844 120.200 0.144 0.000 2.351 63 E HA 0.406 4.757 4.350 0.003 0.000 0.266 63 E C 1.364 178.008 176.600 0.073 0.000 1.031 63 E CA 0.262 56.723 56.400 0.102 0.000 0.911 63 E CB -0.339 29.397 29.700 0.060 0.000 0.986 63 E HN 0.689 nan 8.360 nan 0.000 0.446 64 G N 1.084 109.933 108.800 0.082 0.000 2.176 64 G HA2 -0.221 3.740 3.960 0.003 0.000 0.253 64 G HA3 -0.221 3.740 3.960 0.003 0.000 0.253 64 G C 0.543 175.488 174.900 0.076 0.000 0.979 64 G CA 0.105 45.242 45.100 0.063 0.000 0.641 64 G HN 1.320 nan 8.290 nan 0.000 0.530 65 V N 1.347 121.328 119.914 0.111 0.000 2.546 65 V HA 0.380 4.502 4.120 0.003 0.000 0.284 65 V C 1.101 177.263 176.094 0.114 0.000 1.050 65 V CA 0.200 62.573 62.300 0.122 0.000 0.981 65 V CB 1.610 33.555 31.823 0.203 0.000 0.990 65 V HN 0.196 nan 8.190 nan 0.000 0.474 66 D N 2.780 123.237 120.400 0.096 0.000 2.197 66 D HA 0.225 4.867 4.640 0.003 0.000 0.212 66 D C 0.375 176.662 176.300 -0.022 0.000 0.963 66 D CA 1.289 55.326 54.000 0.062 0.000 0.864 66 D CB 0.487 41.370 40.800 0.137 0.000 1.009 66 D HN 0.455 nan 8.370 nan 0.000 0.479 67 I N 0.305 120.860 120.570 -0.025 0.000 2.533 67 I HA 0.539 4.710 4.170 0.003 0.000 0.290 67 I C -0.918 175.226 176.117 0.045 0.000 1.056 67 I CA -1.073 60.197 61.300 -0.049 0.000 1.057 67 I CB 2.440 40.353 38.000 -0.145 0.000 1.240 67 I HN -0.219 nan 8.210 nan 0.000 0.423 68 A N 7.040 129.913 122.820 0.089 0.000 2.356 68 A HA 0.869 5.191 4.320 0.003 0.000 0.310 68 A C -1.014 176.692 177.584 0.203 0.000 1.075 68 A CA -0.477 51.671 52.037 0.185 0.000 0.746 68 A CB 1.054 20.266 19.000 0.353 0.000 1.221 68 A HN 0.683 nan 8.150 nan 0.000 0.443 69 L N 2.355 123.663 121.223 0.142 0.000 2.277 69 L HA 0.472 4.813 4.340 0.003 0.000 0.284 69 L C -1.163 175.788 176.870 0.135 0.000 1.028 69 L CA -0.165 54.759 54.840 0.140 0.000 0.835 69 L CB 0.566 42.669 42.059 0.074 0.000 1.215 69 L HN 0.593 nan 8.230 nan 0.000 0.425 70 F N 1.710 121.681 119.950 0.035 0.000 2.390 70 F HA 0.304 4.833 4.527 0.003 0.000 0.361 70 F C 0.977 176.806 175.800 0.049 0.000 1.124 70 F CA 0.098 58.132 58.000 0.057 0.000 1.149 70 F CB 1.591 40.628 39.000 0.060 0.000 1.160 70 F HN 0.384 nan 8.300 nan 0.000 0.501 71 S N 2.908 118.679 115.700 0.119 0.000 2.327 71 S HA 0.605 5.076 4.470 0.003 0.000 0.203 71 S C 0.231 174.869 174.600 0.063 0.000 1.326 71 S CA -0.013 58.241 58.200 0.090 0.000 1.248 71 S CB -0.018 63.210 63.200 0.048 0.000 1.199 71 S HN 0.689 nan 8.310 nan 0.000 0.422 72 A N 0.936 123.819 122.820 0.104 0.000 2.605 72 A HA 0.729 5.051 4.320 0.003 0.000 0.292 72 A C 0.813 178.451 177.584 0.090 0.000 1.055 72 A CA 0.023 52.108 52.037 0.079 0.000 0.969 72 A CB -0.280 18.762 19.000 0.069 0.000 1.236 72 A HN 1.482 nan 8.150 nan 0.000 0.534 73 G N -0.785 108.065 108.800 0.084 0.000 2.719 73 G HA2 -0.003 3.959 3.960 0.003 0.000 0.686 73 G HA3 -0.003 3.959 3.960 0.003 0.000 0.686 73 G C 0.608 175.531 174.900 0.039 0.000 1.201 73 G CA -0.164 44.967 45.100 0.051 0.000 0.768 73 G HN 0.569 nan 8.290 nan 0.000 0.629 74 S N 0.435 116.129 115.700 -0.009 0.000 2.374 74 S HA -0.227 4.244 4.470 0.003 0.000 0.227 74 S C 2.849 177.298 174.600 -0.252 0.000 1.037 74 S CA 2.733 60.882 58.200 -0.085 0.000 1.024 74 S CB -0.376 62.791 63.200 -0.056 0.000 0.861 74 S HN 1.939 nan 8.310 nan 0.000 0.456 75 S N 0.797 116.386 115.700 -0.184 0.000 2.428 75 S HA -0.059 4.412 4.470 0.003 0.000 0.230 75 S C 1.770 176.294 174.600 -0.127 0.000 1.014 75 S CA 1.271 59.337 58.200 -0.224 0.000 0.957 75 S CB -0.809 62.315 63.200 -0.127 0.000 0.784 75 S HN 0.469 nan 8.310 nan 0.000 0.499 76 T N 2.275 116.847 114.554 0.030 0.000 2.812 76 T HA 0.024 4.375 4.350 0.003 0.000 0.264 76 T C 2.085 176.973 174.700 0.314 0.000 1.042 76 T CA 1.529 63.777 62.100 0.247 0.000 1.140 76 T CB -0.512 68.539 68.868 0.306 0.000 0.870 76 T HN 0.489 nan 8.240 nan 0.000 0.445 77 S N 1.283 117.090 115.700 0.177 0.000 2.406 77 S HA 0.079 4.550 4.470 0.003 0.000 0.228 77 S C 2.561 177.093 174.600 -0.114 0.000 1.020 77 S CA 0.746 58.986 58.200 0.067 0.000 0.965 77 S CB -0.438 62.818 63.200 0.094 0.000 0.798 77 S HN 0.564 nan 8.310 nan 0.000 0.488 78 A N 1.856 124.394 122.820 -0.469 0.000 1.877 78 A HA -0.094 4.228 4.320 0.003 0.000 0.216 78 A C 2.238 179.637 177.584 -0.310 0.000 1.186 78 A CA 2.214 53.775 52.037 -0.793 0.000 0.620 78 A CB -1.100 17.124 19.000 -1.293 0.000 0.822 78 A HN 0.525 nan 8.150 nan 0.000 0.443 79 K N -1.260 118.973 120.400 -0.278 0.000 1.991 79 K HA -0.058 4.264 4.320 0.003 0.000 0.207 79 K C 1.797 178.281 176.600 -0.194 0.000 1.045 79 K CA 1.660 57.737 56.287 -0.350 0.000 0.937 79 K CB -1.094 30.958 32.500 -0.747 0.000 0.720 79 K HN 0.661 nan 8.250 nan 0.000 0.438 80 Y N -0.341 120.098 120.300 0.232 0.000 2.497 80 Y HA 0.435 4.987 4.550 0.002 0.000 0.265 80 Y C 2.741 178.657 175.900 0.028 0.000 1.111 80 Y CA -0.148 58.149 58.100 0.328 0.000 1.288 80 Y CB -0.091 38.701 38.460 0.555 0.000 1.082 80 Y HN 0.270 nan 8.280 nan 0.000 0.536 81 A N 0.989 123.709 122.820 -0.167 0.000 1.898 81 A HA -0.050 4.272 4.320 0.003 0.000 0.216 81 A C -0.234 177.158 177.584 -0.320 0.000 1.181 81 A CA 1.168 52.855 52.037 -0.582 0.000 0.620 81 A CB -1.584 16.944 19.000 -0.788 0.000 0.819 81 A HN 0.223 nan 8.150 nan 0.000 0.442 82 P HA -0.171 nan 4.420 nan 0.000 0.216 82 P C 0.818 178.021 177.300 -0.162 0.000 1.150 82 P CA 1.224 64.256 63.100 -0.113 0.000 0.843 82 P CB -0.195 31.442 31.700 -0.103 0.000 0.787 83 Y N -0.459 119.846 120.300 0.009 0.000 2.242 83 Y HA -0.080 4.472 4.550 0.003 0.000 0.291 83 Y C 2.575 178.481 175.900 0.010 0.000 1.137 83 Y CA 1.163 59.305 58.100 0.069 0.000 1.181 83 Y CB -1.340 37.236 38.460 0.194 0.000 0.989 83 Y HN -0.101 nan 8.280 nan 0.000 0.527 84 A N -0.188 122.581 122.820 -0.085 0.000 1.858 84 A HA -0.170 4.152 4.320 0.003 0.000 0.216 84 A C 2.404 179.940 177.584 -0.079 0.000 1.190 84 A CA 2.069 53.942 52.037 -0.273 0.000 0.617 84 A CB -1.279 17.305 19.000 -0.694 0.000 0.827 84 A HN 0.217 nan 8.150 nan 0.000 0.443 85 V N 0.513 120.365 119.914 -0.104 0.000 2.282 85 V HA -0.334 3.787 4.120 0.003 0.000 0.249 85 V C 2.582 178.683 176.094 0.013 0.000 1.057 85 V CA 2.526 64.808 62.300 -0.030 0.000 1.032 85 V CB -0.712 31.118 31.823 0.012 0.000 0.645 85 V HN 0.659 nan 8.190 nan 0.000 0.447 86 K N 0.170 120.578 120.400 0.014 0.000 2.063 86 K HA -0.182 4.139 4.320 0.003 0.000 0.208 86 K C 1.977 178.620 176.600 0.071 0.000 1.048 86 K CA 1.666 57.972 56.287 0.032 0.000 0.928 86 K CB -0.300 32.216 32.500 0.026 0.000 0.713 86 K HN 0.474 nan 8.250 nan 0.000 0.442 87 A N -0.097 122.788 122.820 0.108 0.000 2.239 87 A HA 0.101 4.423 4.320 0.003 0.000 0.209 87 A C 1.287 178.932 177.584 0.101 0.000 1.171 87 A CA 1.183 53.300 52.037 0.132 0.000 0.768 87 A CB -0.412 18.714 19.000 0.211 0.000 0.790 87 A HN 0.599 nan 8.150 nan 0.000 0.478 88 G N -2.019 106.823 108.800 0.071 0.000 2.176 88 G HA2 -0.190 3.771 3.960 0.003 0.000 0.232 88 G HA3 -0.190 3.771 3.960 0.003 0.000 0.232 88 G C 0.161 175.097 174.900 0.060 0.000 0.986 88 G CA 0.021 45.158 45.100 0.061 0.000 0.643 88 G HN 0.819 nan 8.290 nan 0.000 0.522 89 V N 0.953 120.901 119.914 0.057 0.000 2.732 89 V HA 0.510 4.631 4.120 0.003 0.000 0.297 89 V C 1.090 177.187 176.094 0.005 0.000 1.060 89 V CA -0.599 61.727 62.300 0.043 0.000 1.038 89 V CB 1.805 33.663 31.823 0.059 0.000 1.003 89 V HN 0.290 nan 8.190 nan 0.000 0.481 90 V N 4.806 124.709 119.914 -0.017 0.000 2.406 90 V HA 0.304 4.426 4.120 0.003 0.000 0.272 90 V C 0.086 176.125 176.094 -0.092 0.000 1.043 90 V CA -0.384 61.878 62.300 -0.063 0.000 0.915 90 V CB 1.316 33.071 31.823 -0.114 0.000 0.988 90 V HN 0.606 nan 8.190 nan 0.000 0.466 91 V N 5.732 125.566 119.914 -0.134 0.000 2.472 91 V HA 0.416 4.537 4.120 0.003 0.000 0.290 91 V C -0.060 175.947 176.094 -0.144 0.000 1.037 91 V CA -0.516 61.704 62.300 -0.133 0.000 0.908 91 V CB 1.963 33.603 31.823 -0.305 0.000 0.985 91 V HN 0.628 nan 8.190 nan 0.000 0.454 92 V N 3.459 123.343 119.914 -0.050 0.000 2.313 92 V HA 0.355 4.477 4.120 0.003 0.000 0.278 92 V C -0.502 175.608 176.094 0.026 0.000 1.017 92 V CA -0.512 61.759 62.300 -0.048 0.000 0.823 92 V CB 1.466 33.263 31.823 -0.043 0.000 1.010 92 V HN 0.893 nan 8.190 nan 0.000 0.443 93 D N 3.294 123.689 120.400 -0.008 0.000 2.329 93 D HA 0.237 4.879 4.640 0.003 0.000 0.232 93 D C 0.827 177.177 176.300 0.083 0.000 1.088 93 D CA -0.034 54.005 54.000 0.064 0.000 0.835 93 D CB 1.182 42.012 40.800 0.049 0.000 1.078 93 D HN 0.483 nan 8.370 nan 0.000 0.495 94 N N 1.550 120.318 118.700 0.113 0.000 2.463 94 N HA -0.024 4.717 4.740 0.003 0.000 0.181 94 N C 0.557 176.118 175.510 0.085 0.000 1.078 94 N CA 0.374 53.475 53.050 0.085 0.000 0.902 94 N CB 0.350 38.888 38.487 0.084 0.000 0.970 94 N HN 0.542 nan 8.380 nan 0.000 0.451 95 T N -2.909 111.709 114.554 0.107 0.000 2.852 95 T HA 0.188 4.539 4.350 0.003 0.000 0.281 95 T C 1.232 175.981 174.700 0.082 0.000 0.993 95 T CA -0.229 61.926 62.100 0.091 0.000 0.933 95 T CB 1.272 70.199 68.868 0.098 0.000 1.187 95 T HN 0.041 nan 8.240 nan 0.000 0.559 96 S N -1.074 114.661 115.700 0.058 0.000 2.556 96 S HA 0.060 4.531 4.470 0.003 0.000 0.216 96 S C 1.499 176.104 174.600 0.009 0.000 0.970 96 S CA -0.436 57.784 58.200 0.034 0.000 0.912 96 S CB -0.854 62.351 63.200 0.009 0.000 0.790 96 S HN 0.680 nan 8.310 nan 0.000 0.504 97 Y N 2.178 122.376 120.300 -0.169 0.000 2.128 97 Y HA 0.002 4.553 4.550 0.003 0.000 0.284 97 Y C 1.050 176.687 175.900 -0.439 0.000 1.154 97 Y CA 1.206 59.076 58.100 -0.383 0.000 1.149 97 Y CB -0.341 37.740 38.460 -0.633 0.000 0.976 97 Y HN 0.366 nan 8.280 nan 0.000 0.505 98 F N -0.891 118.999 119.950 -0.100 0.000 2.664 98 F HA 0.237 4.766 4.527 0.002 0.000 0.303 98 F C 1.915 177.639 175.800 -0.127 0.000 1.092 98 F CA -0.121 57.763 58.000 -0.193 0.000 1.305 98 F CB -0.180 38.691 39.000 -0.214 0.000 1.054 98 F HN -0.169 nan 8.300 nan 0.000 0.565 99 R N -0.008 120.511 120.500 0.032 0.000 2.096 99 R HA -0.105 4.236 4.340 0.003 0.000 0.235 99 R C 1.212 177.523 176.300 0.018 0.000 1.127 99 R CA 1.039 57.158 56.100 0.032 0.000 0.968 99 R CB -0.122 30.191 30.300 0.023 0.000 0.861 99 R HN 0.206 nan 8.270 nan 0.000 0.440 100 Q N 0.369 120.164 119.800 -0.009 0.000 2.204 100 Q HA 0.097 4.438 4.340 0.003 0.000 0.209 100 Q C -0.505 175.496 176.000 0.003 0.000 0.861 100 Q CA -0.082 55.719 55.803 -0.003 0.000 0.971 100 Q CB 0.252 28.984 28.738 -0.011 0.000 1.095 100 Q HN 0.128 nan 8.270 nan 0.000 0.486 101 N N 2.596 121.313 118.700 0.027 0.000 2.408 101 N HA 0.075 4.816 4.740 0.003 0.000 0.257 101 N C -1.736 173.821 175.510 0.078 0.000 1.064 101 N CA -1.671 51.421 53.050 0.070 0.000 0.952 101 N CB 1.415 39.996 38.487 0.158 0.000 1.093 101 N HN -0.080 nan 8.380 nan 0.000 0.490 102 P HA -0.069 nan 4.420 nan 0.000 0.225 102 P C 0.028 177.360 177.300 0.053 0.000 1.148 102 P CA 0.997 64.122 63.100 0.041 0.000 0.779 102 P CB 0.501 32.215 31.700 0.022 0.000 0.780 103 D N -0.527 119.927 120.400 0.091 0.000 2.349 103 D HA 0.048 4.689 4.640 0.003 0.000 0.224 103 D C 0.333 176.735 176.300 0.172 0.000 1.029 103 D CA 0.469 54.530 54.000 0.102 0.000 0.879 103 D CB 0.582 41.424 40.800 0.071 0.000 0.906 103 D HN 0.098 nan 8.370 nan 0.000 0.528 104 V N 3.652 123.655 119.914 0.147 0.000 2.350 104 V HA 0.229 4.351 4.120 0.003 0.000 0.285 104 V C -2.272 173.855 176.094 0.054 0.000 1.014 104 V CA -1.726 60.630 62.300 0.093 0.000 0.831 104 V CB 2.057 33.904 31.823 0.040 0.000 1.000 104 V HN -0.105 nan 8.190 nan 0.000 0.433 105 P HA 0.158 nan 4.420 nan 0.000 0.271 105 P C -0.751 176.554 177.300 0.008 0.000 1.220 105 P CA -0.281 62.835 63.100 0.027 0.000 0.768 105 P CB 1.402 33.122 31.700 0.033 0.000 0.848 106 L N 5.809 127.038 121.223 0.010 0.000 2.264 106 L HA 0.341 4.682 4.340 0.003 0.000 0.287 106 L C -0.887 175.983 176.870 -0.001 0.000 1.039 106 L CA -0.403 54.441 54.840 0.006 0.000 0.829 106 L CB 0.854 42.922 42.059 0.014 0.000 1.211 106 L HN 0.070 nan 8.230 nan 0.000 0.427 107 V N 5.571 125.477 119.914 -0.014 0.000 2.540 107 V HA 0.518 4.640 4.120 0.003 0.000 0.302 107 V C -0.544 175.532 176.094 -0.030 0.000 1.035 107 V CA -0.704 61.583 62.300 -0.022 0.000 0.873 107 V CB 2.086 33.886 31.823 -0.038 0.000 0.992 107 V HN 0.375 nan 8.190 nan 0.000 0.428 108 V N 7.097 127.000 119.914 -0.017 0.000 2.326 108 V HA 0.276 4.398 4.120 0.003 0.000 0.281 108 V C -1.740 174.343 176.094 -0.018 0.000 1.015 108 V CA -1.446 60.843 62.300 -0.019 0.000 0.823 108 V CB 1.587 33.421 31.823 0.018 0.000 1.009 108 V HN 0.693 nan 8.190 nan 0.000 0.436 109 P HA -0.135 nan 4.420 nan 0.000 0.217 109 P C 1.250 178.528 177.300 -0.036 0.000 1.148 109 P CA 1.074 64.136 63.100 -0.062 0.000 0.828 109 P CB 0.431 32.062 31.700 -0.115 0.000 0.783 110 E N -1.221 118.967 120.200 -0.019 0.000 2.265 110 E HA -0.093 4.258 4.350 0.003 0.000 0.196 110 E C 1.696 178.359 176.600 0.105 0.000 0.996 110 E CA 0.867 57.256 56.400 -0.018 0.000 0.832 110 E CB -0.496 29.207 29.700 0.005 0.000 0.756 110 E HN 0.146 nan 8.360 nan 0.000 0.491 111 V N 0.893 120.881 119.914 0.124 0.000 2.743 111 V HA 0.020 4.142 4.120 0.003 0.000 0.237 111 V C 0.605 176.744 176.094 0.074 0.000 1.113 111 V CA 0.991 63.380 62.300 0.148 0.000 1.141 111 V CB -0.014 31.878 31.823 0.115 0.000 0.873 111 V HN 0.361 nan 8.190 nan 0.000 0.486 112 N N 0.158 118.881 118.700 0.038 0.000 2.622 112 N HA 0.302 5.043 4.740 0.003 0.000 0.304 112 N C 0.676 176.188 175.510 0.004 0.000 1.844 112 N CA 0.428 53.490 53.050 0.020 0.000 0.886 112 N CB 0.531 39.028 38.487 0.017 0.000 1.366 112 N HN 0.199 nan 8.380 nan 0.000 0.491 113 A N 0.267 123.084 122.820 -0.005 0.000 1.958 113 A HA -0.273 4.048 4.320 0.003 0.000 0.221 113 A C 2.184 179.762 177.584 -0.009 0.000 1.178 113 A CA 2.508 54.535 52.037 -0.018 0.000 0.642 113 A CB -1.828 17.156 19.000 -0.028 0.000 0.816 113 A HN 0.800 nan 8.150 nan 0.000 0.453 114 H N -1.901 117.168 119.070 -0.002 0.000 2.460 114 H HA 0.159 4.716 4.556 0.003 0.000 0.297 114 H C 2.314 177.646 175.328 0.007 0.000 1.103 114 H CA 2.017 58.066 56.048 0.002 0.000 1.292 114 H CB -0.735 29.028 29.762 0.002 0.000 1.376 114 H HN 0.834 nan 8.280 nan 0.000 0.531 115 A N 0.211 123.036 122.820 0.008 0.000 2.172 115 A HA 0.171 4.493 4.320 0.003 0.000 0.216 115 A C 2.429 180.030 177.584 0.028 0.000 1.154 115 A CA 0.975 53.020 52.037 0.015 0.000 0.701 115 A CB -0.397 18.610 19.000 0.012 0.000 0.789 115 A HN 0.627 nan 8.150 nan 0.000 0.465 116 L N -0.682 120.557 121.223 0.026 0.000 2.291 116 L HA -0.130 4.211 4.340 0.003 0.000 0.214 116 L C 1.602 178.548 176.870 0.128 0.000 1.120 116 L CA 0.908 55.778 54.840 0.051 0.000 0.799 116 L CB -0.420 41.643 42.059 0.006 0.000 0.925 116 L HN 0.339 nan 8.230 nan 0.000 0.446 117 D N 0.620 121.064 120.400 0.072 0.000 2.178 117 D HA -0.097 4.544 4.640 0.003 0.000 0.202 117 D C 1.789 178.096 176.300 0.010 0.000 0.974 117 D CA 1.331 55.363 54.000 0.052 0.000 0.841 117 D CB 0.254 41.064 40.800 0.016 0.000 0.953 117 D HN 0.311 nan 8.370 nan 0.000 0.478 118 A N 1.090 123.918 122.820 0.013 0.000 2.370 118 A HA 0.050 4.372 4.320 0.003 0.000 0.238 118 A C 0.403 177.970 177.584 -0.028 0.000 1.289 118 A CA -0.322 51.699 52.037 -0.028 0.000 0.885 118 A CB -0.962 18.029 19.000 -0.015 0.000 0.961 118 A HN 0.338 nan 8.150 nan 0.000 0.499 119 H N -0.987 118.073 119.070 -0.016 0.000 2.852 119 H HA 0.251 4.808 4.556 0.002 0.000 0.362 119 H C -0.115 175.209 175.328 -0.006 0.000 1.122 119 H CA 0.172 56.214 56.048 -0.009 0.000 1.419 119 H CB 0.401 30.150 29.762 -0.021 0.000 1.401 119 H HN 0.111 nan 8.280 nan 0.000 0.609 120 N N 2.324 121.090 118.700 0.109 0.000 2.467 120 N HA 0.168 4.909 4.740 0.003 0.000 0.278 120 N C 0.672 176.309 175.510 0.211 0.000 1.306 120 N CA 0.501 53.574 53.050 0.039 0.000 0.905 120 N CB 1.223 39.684 38.487 -0.042 0.000 1.236 120 N HN 1.023 nan 8.380 nan 0.000 0.509 121 G N 0.761 109.794 108.800 0.388 0.000 2.234 121 G HA2 -0.234 3.728 3.960 0.003 0.000 0.235 121 G HA3 -0.234 3.728 3.960 0.003 0.000 0.235 121 G C 0.024 174.945 174.900 0.035 0.000 0.997 121 G CA -0.313 44.935 45.100 0.246 0.000 0.623 121 G HN 0.334 nan 8.290 nan 0.000 0.514 122 I N 1.178 121.742 120.570 -0.011 0.000 2.447 122 I HA 0.550 4.722 4.170 0.003 0.000 0.287 122 I C -0.745 175.258 176.117 -0.190 0.000 1.023 122 I CA -1.038 60.082 61.300 -0.301 0.000 1.083 122 I CB 1.711 39.201 38.000 -0.850 0.000 1.245 122 I HN -0.052 nan 8.210 nan 0.000 0.434 123 I N 5.608 126.058 120.570 -0.199 0.000 2.378 123 I HA 0.508 4.680 4.170 0.003 0.000 0.291 123 I C 0.347 176.402 176.117 -0.104 0.000 0.992 123 I CA -0.235 60.985 61.300 -0.134 0.000 1.154 123 I CB 1.884 39.789 38.000 -0.158 0.000 1.315 123 I HN 0.556 nan 8.210 nan 0.000 0.448 124 A N 4.949 127.736 122.820 -0.054 0.000 2.289 124 A HA 0.473 4.794 4.320 0.003 0.000 0.298 124 A C -0.226 177.353 177.584 -0.008 0.000 1.208 124 A CA -0.439 51.592 52.037 -0.010 0.000 0.845 124 A CB 0.586 19.605 19.000 0.031 0.000 1.125 124 A HN 0.855 nan 8.150 nan 0.000 0.517 125 C N 5.459 124.760 119.300 0.002 0.000 2.394 125 C HA 0.572 5.033 4.460 0.003 0.000 0.362 125 C C -2.126 172.874 174.990 0.018 0.000 1.268 125 C CA -1.770 57.248 59.018 -0.001 0.000 1.828 125 C CB -0.249 27.491 27.740 0.000 0.000 2.442 125 C HN 0.720 nan 8.230 nan 0.000 0.549 126 P HA 0.040 nan 4.420 nan 0.000 0.271 126 P C -0.252 177.069 177.300 0.035 0.000 1.244 126 P CA -0.031 63.084 63.100 0.025 0.000 0.793 126 P CB 0.357 32.069 31.700 0.020 0.000 0.984 127 N N 0.683 119.409 118.700 0.044 0.000 2.356 127 N HA -0.109 4.633 4.740 0.003 0.000 0.252 127 N C 1.190 176.737 175.510 0.062 0.000 1.241 127 N CA 0.069 53.153 53.050 0.058 0.000 0.861 127 N CB 0.384 38.909 38.487 0.063 0.000 1.075 127 N HN 0.529 nan 8.380 nan 0.000 0.461 128 C N 1.964 121.309 119.300 0.074 0.000 2.413 128 C HA -0.089 4.373 4.460 0.003 0.000 0.277 128 C C 2.639 177.693 174.990 0.107 0.000 1.265 128 C CA 0.843 59.901 59.018 0.066 0.000 1.752 128 C CB -1.413 26.335 27.740 0.013 0.000 1.998 128 C HN 0.726 nan 8.230 nan 0.000 0.489 129 S N 1.335 117.133 115.700 0.163 0.000 2.383 129 S HA -0.130 4.341 4.470 0.003 0.000 0.227 129 S C 1.839 176.487 174.600 0.080 0.000 1.026 129 S CA 2.001 60.289 58.200 0.148 0.000 0.981 129 S CB -0.877 62.393 63.200 0.117 0.000 0.818 129 S HN 0.781 nan 8.310 nan 0.000 0.472 130 T N 3.043 117.636 114.554 0.065 0.000 2.708 130 T HA 0.036 4.388 4.350 0.003 0.000 0.266 130 T C 1.780 176.502 174.700 0.036 0.000 1.037 130 T CA 1.142 63.268 62.100 0.044 0.000 1.146 130 T CB -0.509 68.382 68.868 0.039 0.000 0.865 130 T HN 0.290 nan 8.240 nan 0.000 0.435 131 I N 1.890 122.483 120.570 0.039 0.000 2.091 131 I HA -0.348 3.823 4.170 0.003 0.000 0.239 131 I C 3.023 179.162 176.117 0.036 0.000 1.061 131 I CA 1.972 63.292 61.300 0.034 0.000 1.317 131 I CB -0.657 37.362 38.000 0.032 0.000 1.031 131 I HN 0.427 nan 8.210 nan 0.000 0.401 132 Q N 0.850 120.672 119.800 0.037 0.000 2.135 132 Q HA -0.287 4.055 4.340 0.003 0.000 0.204 132 Q C 2.276 178.284 176.000 0.014 0.000 0.981 132 Q CA 1.951 57.770 55.803 0.027 0.000 0.856 132 Q CB -0.515 28.238 28.738 0.024 0.000 0.902 132 Q HN 0.549 nan 8.270 nan 0.000 0.425 133 M N -0.363 119.246 119.600 0.014 0.000 2.175 133 M HA -0.103 4.378 4.480 0.003 0.000 0.264 133 M C 1.812 178.106 176.300 -0.010 0.000 1.063 133 M CA 1.192 56.493 55.300 0.002 0.000 1.119 133 M CB 0.110 32.718 32.600 0.012 0.000 1.377 133 M HN 0.312 nan 8.290 nan 0.000 0.415 134 M N -0.596 119.003 119.600 -0.001 0.000 2.132 134 M HA -0.116 4.366 4.480 0.003 0.000 0.263 134 M C 2.107 178.390 176.300 -0.027 0.000 1.065 134 M CA 1.210 56.503 55.300 -0.012 0.000 1.122 134 M CB -1.280 31.327 32.600 0.012 0.000 1.365 134 M HN 0.169 nan 8.290 nan 0.000 0.411 135 V N 0.664 120.590 119.914 0.020 0.000 2.295 135 V HA -0.238 3.884 4.120 0.003 0.000 0.246 135 V C 2.723 178.780 176.094 -0.062 0.000 1.049 135 V CA 1.929 64.270 62.300 0.068 0.000 1.024 135 V CB -1.495 30.400 31.823 0.120 0.000 0.648 135 V HN 0.482 nan 8.190 nan 0.000 0.447 136 A N -0.578 122.213 122.820 -0.049 0.000 1.933 136 A HA -0.082 4.240 4.320 0.003 0.000 0.218 136 A C 2.169 179.676 177.584 -0.128 0.000 1.175 136 A CA 1.677 53.676 52.037 -0.064 0.000 0.628 136 A CB -0.382 18.606 19.000 -0.020 0.000 0.814 136 A HN 0.527 nan 8.150 nan 0.000 0.444 137 L N -1.502 119.641 121.223 -0.135 0.000 2.354 137 L HA 0.019 4.360 4.340 0.003 0.000 0.212 137 L C 2.396 179.155 176.870 -0.185 0.000 1.091 137 L CA 0.851 55.617 54.840 -0.123 0.000 0.828 137 L CB -0.259 41.757 42.059 -0.072 0.000 0.973 137 L HN 0.385 nan 8.230 nan 0.000 0.461 138 E N 1.598 121.618 120.200 -0.300 0.000 2.058 138 E HA -0.184 4.167 4.350 0.003 0.000 0.194 138 E C -0.682 175.668 176.600 -0.415 0.000 0.997 138 E CA 1.757 57.954 56.400 -0.339 0.000 0.801 138 E CB -1.055 28.448 29.700 -0.329 0.000 0.746 138 E HN 0.258 nan 8.360 nan 0.000 0.450 139 P HA -0.104 nan 4.420 nan 0.000 0.220 139 P C 1.411 178.661 177.300 -0.084 0.000 1.148 139 P CA 1.017 63.887 63.100 -0.383 0.000 0.803 139 P CB 0.077 31.537 31.700 -0.401 0.000 0.782 140 V N 0.885 120.798 119.914 -0.002 0.000 2.283 140 V HA -0.167 3.954 4.120 0.003 0.000 0.243 140 V C 3.019 179.216 176.094 0.172 0.000 1.039 140 V CA 1.794 64.247 62.300 0.255 0.000 1.016 140 V CB -1.220 30.705 31.823 0.169 0.000 0.650 140 V HN 0.042 nan 8.190 nan 0.000 0.449 141 R N 0.094 120.610 120.500 0.026 0.000 2.097 141 R HA -0.260 4.081 4.340 0.003 0.000 0.236 141 R C 2.455 178.732 176.300 -0.039 0.000 1.135 141 R CA 2.269 58.371 56.100 0.003 0.000 0.934 141 R CB -0.424 29.857 30.300 -0.031 0.000 0.846 141 R HN 0.565 nan 8.270 nan 0.000 0.431 142 Q N -0.375 119.378 119.800 -0.078 0.000 2.268 142 Q HA -0.260 4.082 4.340 0.003 0.000 0.213 142 Q C 1.786 177.663 176.000 -0.205 0.000 0.995 142 Q CA 2.388 58.129 55.803 -0.105 0.000 0.901 142 Q CB 0.019 28.711 28.738 -0.077 0.000 0.921 142 Q HN 0.435 nan 8.270 nan 0.000 0.421 143 K N -2.096 118.097 120.400 -0.346 0.000 2.306 143 K HA 0.043 4.364 4.320 0.003 0.000 0.200 143 K C 1.153 177.335 176.600 -0.696 0.000 1.083 143 K CA 0.382 56.220 56.287 -0.749 0.000 0.959 143 K CB 0.572 32.146 32.500 -1.544 0.000 0.994 143 K HN 0.222 nan 8.250 nan 0.000 0.492 144 W N 1.403 122.687 121.300 -0.027 0.000 2.702 144 W HA 0.322 4.983 4.660 0.001 0.000 0.369 144 W C 0.329 176.828 176.519 -0.034 0.000 0.987 144 W CA 0.117 57.445 57.345 -0.028 0.000 1.702 144 W CB 0.347 29.788 29.460 -0.031 0.000 1.138 144 W HN 0.190 nan 8.180 nan 0.000 0.552 145 G N 2.125 110.995 108.800 0.117 0.000 2.860 145 G HA2 -0.229 3.732 3.960 0.003 0.000 0.553 145 G HA3 -0.229 3.732 3.960 0.003 0.000 0.553 145 G C -1.330 173.607 174.900 0.061 0.000 1.439 145 G CA -0.693 44.444 45.100 0.063 0.000 0.879 145 G HN 0.085 nan 8.290 nan 0.000 0.545 146 L N 0.892 122.128 121.223 0.022 0.000 2.441 146 L HA 0.364 4.706 4.340 0.003 0.000 0.270 146 L C 0.623 177.489 176.870 -0.006 0.000 0.973 146 L CA -0.785 54.054 54.840 -0.001 0.000 0.842 146 L CB 1.812 43.864 42.059 -0.012 0.000 1.239 146 L HN 0.823 nan 8.230 nan 0.000 0.406 147 D N 2.289 122.680 120.400 -0.014 0.000 2.414 147 D HA 0.078 4.719 4.640 0.003 0.000 0.237 147 D C 0.420 176.716 176.300 -0.007 0.000 0.975 147 D CA 0.654 54.649 54.000 -0.007 0.000 0.917 147 D CB 0.948 41.745 40.800 -0.004 0.000 1.061 147 D HN 0.573 nan 8.370 nan 0.000 0.480 148 R N -0.346 120.143 120.500 -0.019 0.000 2.774 148 R HA 0.628 4.969 4.340 0.003 0.000 0.272 148 R C -1.495 174.794 176.300 -0.019 0.000 1.000 148 R CA -0.691 55.409 56.100 -0.001 0.000 0.906 148 R CB 1.221 31.543 30.300 0.037 0.000 1.227 148 R HN -0.138 nan 8.270 nan 0.000 0.468 149 I N 2.560 123.139 120.570 0.015 0.000 2.498 149 I HA 0.433 4.605 4.170 0.003 0.000 0.290 149 I C -0.669 175.504 176.117 0.092 0.000 1.032 149 I CA -0.935 60.382 61.300 0.028 0.000 1.073 149 I CB 2.285 40.294 38.000 0.014 0.000 1.251 149 I HN 0.475 nan 8.210 nan 0.000 0.426 150 I N 6.787 127.450 120.570 0.156 0.000 2.418 150 I HA 0.513 4.685 4.170 0.003 0.000 0.287 150 I C -0.909 175.309 176.117 0.167 0.000 1.008 150 I CA -0.872 60.531 61.300 0.172 0.000 1.104 150 I CB 2.157 40.278 38.000 0.201 0.000 1.264 150 I HN 0.220 nan 8.210 nan 0.000 0.438 151 V N 5.284 125.281 119.914 0.138 0.000 2.709 151 V HA 0.585 4.706 4.120 0.003 0.000 0.308 151 V C -0.691 175.486 176.094 0.139 0.000 1.062 151 V CA -0.021 62.364 62.300 0.142 0.000 0.901 151 V CB 2.421 34.308 31.823 0.106 0.000 1.003 151 V HN 0.747 nan 8.190 nan 0.000 0.425 152 S N 3.950 119.758 115.700 0.181 0.000 2.478 152 S HA 0.637 5.108 4.470 0.003 0.000 0.312 152 S C -0.168 174.561 174.600 0.214 0.000 1.094 152 S CA -0.346 57.945 58.200 0.152 0.000 1.081 152 S CB 1.547 64.845 63.200 0.164 0.000 1.007 152 S HN 1.114 nan 8.310 nan 0.000 0.475 153 T N 0.533 115.135 114.554 0.080 0.000 2.934 153 T HA 0.641 4.993 4.350 0.003 0.000 0.283 153 T C -0.987 173.718 174.700 0.007 0.000 1.005 153 T CA -0.546 61.625 62.100 0.119 0.000 1.041 153 T CB 0.505 69.373 68.868 0.001 0.000 1.042 153 T HN 0.541 nan 8.240 nan 0.000 0.505 154 Y N 0.833 121.109 120.300 -0.040 0.000 2.705 154 Y HA 0.355 4.906 4.550 0.002 0.000 0.355 154 Y C 0.435 176.295 175.900 -0.066 0.000 1.039 154 Y CA -1.062 57.042 58.100 0.008 0.000 1.233 154 Y CB 1.077 39.617 38.460 0.133 0.000 1.103 154 Y HN 0.568 nan 8.280 nan 0.000 0.624 155 Q N 1.867 121.623 119.800 -0.073 0.000 2.241 155 Q HA 0.710 5.051 4.340 0.003 0.000 0.254 155 Q C -0.247 175.718 176.000 -0.058 0.000 0.917 155 Q CA -0.888 54.709 55.803 -0.344 0.000 0.919 155 Q CB 2.114 30.432 28.738 -0.700 0.000 1.237 155 Q HN 0.712 nan 8.270 nan 0.000 0.434 156 A N 1.453 124.391 122.820 0.197 0.000 2.386 156 A HA 0.184 4.505 4.320 0.003 0.000 0.248 156 A C 1.142 178.837 177.584 0.185 0.000 1.082 156 A CA -0.297 51.872 52.037 0.220 0.000 0.789 156 A CB 0.303 19.455 19.000 0.253 0.000 1.025 156 A HN 0.770 nan 8.150 nan 0.000 0.490 157 V N 0.380 120.356 119.914 0.104 0.000 2.809 157 V HA -0.145 3.977 4.120 0.003 0.000 0.256 157 V C 2.087 178.228 176.094 0.077 0.000 1.080 157 V CA 2.197 64.541 62.300 0.072 0.000 1.102 157 V CB -1.497 30.346 31.823 0.034 0.000 0.705 157 V HN 1.135 nan 8.190 nan 0.000 0.475 158 S N 1.834 117.583 115.700 0.082 0.000 2.400 158 S HA -0.107 4.364 4.470 0.003 0.000 0.232 158 S C 2.132 176.770 174.600 0.062 0.000 1.025 158 S CA 1.523 59.755 58.200 0.053 0.000 0.993 158 S CB -1.497 61.721 63.200 0.030 0.000 0.808 158 S HN 0.870 nan 8.310 nan 0.000 0.478 159 G N 1.465 110.339 108.800 0.125 0.000 2.517 159 G HA2 -0.011 3.951 3.960 0.003 0.000 0.222 159 G HA3 -0.011 3.951 3.960 0.003 0.000 0.222 159 G C 1.314 176.272 174.900 0.095 0.000 1.109 159 G CA 0.788 45.975 45.100 0.146 0.000 0.746 159 G HN 0.938 nan 8.290 nan 0.000 0.576 160 A N -0.478 122.386 122.820 0.074 0.000 2.337 160 A HA 0.588 4.910 4.320 0.003 0.000 0.227 160 A C 1.276 178.877 177.584 0.028 0.000 1.259 160 A CA 1.108 53.173 52.037 0.045 0.000 0.870 160 A CB -0.489 18.533 19.000 0.037 0.000 0.927 160 A HN 1.782 nan 8.150 nan 0.000 0.497 161 G N -1.988 106.828 108.800 0.028 0.000 2.655 161 G HA2 -0.050 3.911 3.960 0.003 0.000 0.680 161 G HA3 -0.050 3.911 3.960 0.003 0.000 0.680 161 G C 0.378 175.282 174.900 0.007 0.000 1.302 161 G CA -0.010 45.099 45.100 0.014 0.000 0.872 161 G HN 0.569 nan 8.290 nan 0.000 0.540 162 M N 1.058 120.658 119.600 -0.000 0.000 2.108 162 M HA 0.052 4.534 4.480 0.003 0.000 0.261 162 M C 2.524 178.819 176.300 -0.008 0.000 1.066 162 M CA 3.439 58.736 55.300 -0.005 0.000 1.107 162 M CB -1.179 31.415 32.600 -0.010 0.000 1.356 162 M HN 1.343 nan 8.290 nan 0.000 0.406 163 G N -0.973 107.820 108.800 -0.012 0.000 2.422 163 G HA2 -0.099 3.863 3.960 0.003 0.000 0.218 163 G HA3 -0.099 3.863 3.960 0.003 0.000 0.218 163 G C 1.584 176.470 174.900 -0.023 0.000 1.146 163 G CA 1.081 46.169 45.100 -0.020 0.000 0.769 163 G HN 0.691 nan 8.290 nan 0.000 0.547 164 A N 0.844 123.655 122.820 -0.016 0.000 1.948 164 A HA -0.048 4.273 4.320 0.003 0.000 0.220 164 A C 2.393 179.972 177.584 -0.007 0.000 1.177 164 A CA 1.440 53.470 52.037 -0.011 0.000 0.636 164 A CB -0.367 18.636 19.000 0.005 0.000 0.815 164 A HN 0.410 nan 8.150 nan 0.000 0.449 165 I N -0.490 120.079 120.570 -0.003 0.000 2.179 165 I HA -0.248 3.923 4.170 0.003 0.000 0.242 165 I C 2.244 178.355 176.117 -0.009 0.000 1.088 165 I CA 1.215 62.514 61.300 -0.002 0.000 1.357 165 I CB -0.320 37.681 38.000 0.001 0.000 1.051 165 I HN 0.292 nan 8.210 nan 0.000 0.409 166 L N 0.111 121.328 121.223 -0.011 0.000 2.217 166 L HA -0.133 4.209 4.340 0.003 0.000 0.211 166 L C 2.512 179.373 176.870 -0.015 0.000 1.107 166 L CA 0.951 55.784 54.840 -0.011 0.000 0.783 166 L CB -0.585 41.468 42.059 -0.010 0.000 0.919 166 L HN 0.292 nan 8.230 nan 0.000 0.442 167 E N 0.429 120.616 120.200 -0.023 0.000 2.047 167 E HA -0.192 4.159 4.350 0.003 0.000 0.191 167 E C 1.986 178.570 176.600 -0.027 0.000 0.987 167 E CA 1.893 58.275 56.400 -0.031 0.000 0.799 167 E CB 0.077 29.747 29.700 -0.051 0.000 0.752 167 E HN 0.333 nan 8.360 nan 0.000 0.449 168 T N 0.910 115.448 114.554 -0.027 0.000 2.684 168 T HA -0.223 4.128 4.350 0.003 0.000 0.267 168 T C 1.878 176.552 174.700 -0.043 0.000 1.036 168 T CA 1.712 63.791 62.100 -0.036 0.000 1.148 168 T CB -0.295 68.555 68.868 -0.030 0.000 0.863 168 T HN 0.276 nan 8.240 nan 0.000 0.436 169 Q N 0.495 120.277 119.800 -0.029 0.000 2.050 169 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 169 Q C 2.548 178.538 176.000 -0.016 0.000 0.980 169 Q CA 1.745 57.533 55.803 -0.024 0.000 0.840 169 Q CB -0.176 28.554 28.738 -0.013 0.000 0.898 169 Q HN 0.580 nan 8.270 nan 0.000 0.424 170 R N 0.656 121.152 120.500 -0.007 0.000 2.090 170 R HA -0.075 4.267 4.340 0.003 0.000 0.228 170 R C 1.667 177.975 176.300 0.014 0.000 1.110 170 R CA 1.574 57.678 56.100 0.007 0.000 0.973 170 R CB -0.394 29.915 30.300 0.014 0.000 0.869 170 R HN 0.191 nan 8.270 nan 0.000 0.440 171 E N 0.968 121.170 120.200 0.004 0.000 2.070 171 E HA -0.200 4.151 4.350 0.003 0.000 0.197 171 E C 2.030 178.634 176.600 0.007 0.000 1.004 171 E CA 1.868 58.275 56.400 0.011 0.000 0.805 171 E CB -0.242 29.455 29.700 -0.005 0.000 0.744 171 E HN 0.363 nan 8.360 nan 0.000 0.451 172 L N 0.360 121.559 121.223 -0.040 0.000 2.046 172 L HA -0.184 4.157 4.340 0.003 0.000 0.208 172 L C 2.616 179.499 176.870 0.022 0.000 1.077 172 L CA 1.154 55.956 54.840 -0.065 0.000 0.747 172 L CB -0.341 41.633 42.059 -0.141 0.000 0.896 172 L HN 0.067 nan 8.230 nan 0.000 0.432 173 R N -0.039 120.472 120.500 0.019 0.000 2.096 173 R HA -0.168 4.174 4.340 0.003 0.000 0.235 173 R C 2.144 178.475 176.300 0.052 0.000 1.127 173 R CA 1.321 57.443 56.100 0.036 0.000 0.968 173 R CB -0.284 30.031 30.300 0.025 0.000 0.861 173 R HN 0.480 nan 8.270 nan 0.000 0.440 174 E N 0.167 120.399 120.200 0.053 0.000 2.077 174 E HA -0.159 4.193 4.350 0.003 0.000 0.193 174 E C 2.083 178.732 176.600 0.081 0.000 0.989 174 E CA 1.421 57.858 56.400 0.062 0.000 0.800 174 E CB 0.018 29.756 29.700 0.063 0.000 0.746 174 E HN 0.101 nan 8.360 nan 0.000 0.452 175 V N 1.399 121.381 119.914 0.114 0.000 2.237 175 V HA -0.258 3.864 4.120 0.003 0.000 0.245 175 V C 2.334 178.513 176.094 0.141 0.000 1.046 175 V CA 1.608 64.004 62.300 0.160 0.000 1.007 175 V CB -0.471 31.538 31.823 0.310 0.000 0.638 175 V HN 0.241 nan 8.190 nan 0.000 0.445 176 L N 0.277 121.594 121.223 0.157 0.000 2.156 176 L HA -0.080 4.261 4.340 0.003 0.000 0.208 176 L C 2.155 179.071 176.870 0.077 0.000 1.095 176 L CA 1.205 56.122 54.840 0.129 0.000 0.770 176 L CB -0.485 41.658 42.059 0.140 0.000 0.914 176 L HN 0.398 nan 8.230 nan 0.000 0.439 177 N N -1.265 117.473 118.700 0.064 0.000 2.454 177 N HA -0.038 4.704 4.740 0.003 0.000 0.177 177 N C 0.934 176.467 175.510 0.039 0.000 1.049 177 N CA 0.708 53.786 53.050 0.045 0.000 0.887 177 N CB 0.257 38.767 38.487 0.039 0.000 1.095 177 N HN 0.229 nan 8.380 nan 0.000 0.446 178 D N -0.543 119.883 120.400 0.044 0.000 2.449 178 D HA 0.179 4.820 4.640 0.003 0.000 0.210 178 D C 0.593 176.916 176.300 0.037 0.000 1.094 178 D CA 0.300 54.322 54.000 0.037 0.000 0.846 178 D CB 0.960 41.782 40.800 0.037 0.000 1.003 178 D HN 0.230 nan 8.370 nan 0.000 0.504 179 G N 1.629 110.456 108.800 0.044 0.000 2.212 179 G HA2 -0.255 3.707 3.960 0.003 0.000 0.255 179 G HA3 -0.255 3.707 3.960 0.003 0.000 0.255 179 G C 0.256 175.180 174.900 0.041 0.000 1.062 179 G CA 0.030 45.153 45.100 0.038 0.000 0.815 179 G HN 0.227 nan 8.290 nan 0.000 0.497 180 V N 0.573 120.521 119.914 0.057 0.000 2.530 180 V HA 0.225 4.347 4.120 0.003 0.000 0.282 180 V C 1.280 177.415 176.094 0.068 0.000 1.048 180 V CA -0.336 62.000 62.300 0.061 0.000 0.997 180 V CB 1.417 33.282 31.823 0.070 0.000 0.987 180 V HN 0.376 nan 8.190 nan 0.000 0.477 181 K N 5.928 126.361 120.400 0.055 0.000 2.447 181 K HA 0.067 4.388 4.320 0.003 0.000 0.281 181 K C -1.536 175.113 176.600 0.081 0.000 1.031 181 K CA -1.052 55.267 56.287 0.054 0.000 1.019 181 K CB 0.894 33.418 32.500 0.040 0.000 0.918 181 K HN 0.407 nan 8.250 nan 0.000 0.476 182 P HA -0.213 nan 4.420 nan 0.000 0.216 182 P C 1.187 178.547 177.300 0.100 0.000 1.150 182 P CA 1.191 64.370 63.100 0.133 0.000 0.843 182 P CB -0.020 31.789 31.700 0.181 0.000 0.787 183 C N -2.733 116.612 119.300 0.076 0.000 2.472 183 C HA 0.080 4.541 4.460 0.003 0.000 0.278 183 C C 1.729 176.764 174.990 0.075 0.000 1.447 183 C CA 0.091 59.149 59.018 0.067 0.000 1.773 183 C CB -1.721 26.044 27.740 0.043 0.000 1.793 183 C HN 0.112 nan 8.230 nan 0.000 0.544 184 D N 0.950 121.395 120.400 0.074 0.000 2.339 184 D HA 0.244 4.886 4.640 0.003 0.000 0.217 184 D C 0.780 177.138 176.300 0.096 0.000 1.050 184 D CA 0.170 54.216 54.000 0.076 0.000 0.856 184 D CB -0.040 40.796 40.800 0.060 0.000 0.922 184 D HN 0.554 nan 8.370 nan 0.000 0.518 185 L N 0.623 121.909 121.223 0.105 0.000 2.467 185 L HA 0.118 4.460 4.340 0.003 0.000 0.270 185 L C 0.560 177.521 176.870 0.151 0.000 1.205 185 L CA -0.187 54.724 54.840 0.118 0.000 0.828 185 L CB 0.427 42.545 42.059 0.098 0.000 1.101 185 L HN 0.058 nan 8.230 nan 0.000 0.479 186 H N 2.075 121.177 119.070 0.054 0.000 2.476 186 H HA 0.691 5.249 4.556 0.003 0.000 0.328 186 H C -0.916 174.437 175.328 0.041 0.000 1.073 186 H CA -0.475 55.603 56.048 0.050 0.000 1.229 186 H CB 1.368 31.151 29.762 0.035 0.000 1.432 186 H HN 0.654 nan 8.280 nan 0.000 0.477 187 A N 3.984 126.555 122.820 -0.414 0.000 2.374 187 A HA 0.437 4.759 4.320 0.003 0.000 0.317 187 A C 0.170 177.480 177.584 -0.456 0.000 1.094 187 A CA -0.664 51.152 52.037 -0.369 0.000 0.765 187 A CB 1.410 20.354 19.000 -0.094 0.000 1.268 187 A HN 0.891 nan 8.150 nan 0.000 0.438 188 E N 1.110 121.049 120.200 -0.436 0.000 2.508 188 E HA 0.215 4.567 4.350 0.003 0.000 0.217 188 E C 0.861 176.967 176.600 -0.825 0.000 0.896 188 E CA 0.523 56.598 56.400 -0.542 0.000 1.118 188 E CB 0.564 30.070 29.700 -0.322 0.000 1.133 188 E HN 0.740 nan 8.360 nan 0.000 0.526 189 I N 0.042 120.339 120.570 -0.455 0.000 3.345 189 I HA 0.071 4.243 4.170 0.003 0.000 0.258 189 I C 0.721 176.812 176.117 -0.044 0.000 1.134 189 I CA 0.105 61.240 61.300 -0.274 0.000 1.457 189 I CB 0.406 38.327 38.000 -0.131 0.000 1.425 189 I HN -0.143 nan 8.210 nan 0.000 0.461 190 L N 2.474 123.698 121.223 0.002 0.000 2.453 190 L HA 0.158 4.499 4.340 0.003 0.000 0.261 190 L C -1.387 175.571 176.870 0.148 0.000 1.179 190 L CA -1.361 53.526 54.840 0.078 0.000 0.813 190 L CB -0.082 42.007 42.059 0.050 0.000 1.110 190 L HN -0.054 nan 8.230 nan 0.000 0.466 191 P HA -0.095 nan 4.420 nan 0.000 0.218 191 P C 0.258 177.599 177.300 0.068 0.000 1.149 191 P CA 0.885 64.041 63.100 0.095 0.000 0.817 191 P CB 0.386 32.151 31.700 0.109 0.000 0.785 192 S N -1.799 113.954 115.700 0.088 0.000 2.575 192 S HA 0.555 5.027 4.470 0.003 0.000 0.278 192 S C 1.214 175.904 174.600 0.151 0.000 1.139 192 S CA -0.294 57.952 58.200 0.076 0.000 0.954 192 S CB 1.051 64.270 63.200 0.032 0.000 1.054 192 S HN 0.051 nan 8.310 nan 0.000 0.483 193 G N 2.837 111.707 108.800 0.116 0.000 2.422 193 G HA2 -0.022 3.939 3.960 0.003 0.000 0.218 193 G HA3 -0.022 3.939 3.960 0.003 0.000 0.218 193 G C 1.229 176.243 174.900 0.190 0.000 1.146 193 G CA 0.891 46.074 45.100 0.137 0.000 0.769 193 G HN 0.927 nan 8.290 nan 0.000 0.547 194 G N -0.673 108.186 108.800 0.099 0.000 2.712 194 G HA2 0.083 4.045 3.960 0.003 0.000 0.212 194 G HA3 0.083 4.045 3.960 0.003 0.000 0.212 194 G C 0.440 175.368 174.900 0.047 0.000 1.142 194 G CA 0.206 45.345 45.100 0.065 0.000 0.789 194 G HN 0.325 nan 8.290 nan 0.000 0.535 195 D N -0.186 120.231 120.400 0.029 0.000 2.377 195 D HA 0.207 4.848 4.640 0.003 0.000 0.245 195 D C 1.440 177.638 176.300 -0.169 0.000 1.196 195 D CA -0.315 53.662 54.000 -0.038 0.000 0.962 195 D CB 0.974 41.757 40.800 -0.028 0.000 1.127 195 D HN 0.021 nan 8.370 nan 0.000 0.471 196 K N 0.544 120.840 120.400 -0.172 0.000 2.062 196 K HA 0.017 4.338 4.320 0.003 0.000 0.205 196 K C 0.368 176.734 176.600 -0.390 0.000 1.051 196 K CA 0.783 56.955 56.287 -0.191 0.000 0.941 196 K CB 0.175 32.618 32.500 -0.094 0.000 0.719 196 K HN 0.206 nan 8.250 nan 0.000 0.440 197 K N 1.266 121.350 120.400 -0.527 0.000 2.259 197 K HA 0.357 4.678 4.320 0.003 0.000 0.249 197 K C -0.942 175.059 176.600 -0.998 0.000 0.942 197 K CA -0.508 55.399 56.287 -0.634 0.000 0.816 197 K CB 1.890 34.103 32.500 -0.478 0.000 1.155 197 K HN 0.072 nan 8.250 nan 0.000 0.428 198 H N 0.336 119.094 119.070 -0.520 0.000 2.690 198 H HA 0.458 5.016 4.556 0.002 0.000 0.368 198 H C -1.201 173.837 175.328 -0.484 0.000 1.150 198 H CA -0.589 55.193 56.048 -0.444 0.000 1.174 198 H CB 1.276 30.907 29.762 -0.220 0.000 1.684 198 H HN 0.363 nan 8.280 nan 0.000 0.538 199 Y N 0.484 120.846 120.300 0.104 0.000 2.512 199 Y HA 0.340 4.891 4.550 0.002 0.000 0.348 199 Y C -2.451 173.469 175.900 0.034 0.000 0.990 199 Y CA -3.213 54.920 58.100 0.054 0.000 1.033 199 Y CB 1.237 39.723 38.460 0.043 0.000 1.259 199 Y HN 0.531 nan 8.280 nan 0.000 0.461 200 P HA 0.067 nan 4.420 nan 0.000 0.268 200 P C 0.401 177.757 177.300 0.094 0.000 1.205 200 P CA 0.147 63.312 63.100 0.108 0.000 0.771 200 P CB 0.973 32.734 31.700 0.101 0.000 0.858 201 I N 2.381 122.980 120.570 0.049 0.000 3.854 201 I HA 0.221 4.393 4.170 0.003 0.000 0.312 201 I C 0.501 176.610 176.117 -0.014 0.000 1.273 201 I CA -0.059 61.255 61.300 0.025 0.000 1.298 201 I CB -0.487 37.520 38.000 0.010 0.000 1.071 201 I HN 0.265 nan 8.210 nan 0.000 0.428 202 A N 0.456 123.256 122.820 -0.033 0.000 2.545 202 A HA 0.184 4.506 4.320 0.003 0.000 0.253 202 A C 0.131 177.700 177.584 -0.025 0.000 1.074 202 A CA -0.015 51.939 52.037 -0.139 0.000 0.760 202 A CB -1.198 17.748 19.000 -0.090 0.000 1.005 202 A HN 0.413 nan 8.150 nan 0.000 0.506 203 F N 0.259 120.227 119.950 0.030 0.000 3.048 203 F HA -0.209 4.320 4.527 0.002 0.000 0.269 203 F C 0.511 176.322 175.800 0.019 0.000 0.960 203 F CA 1.459 59.474 58.000 0.025 0.000 0.909 203 F CB -1.850 37.163 39.000 0.021 0.000 0.837 203 F HN 0.760 nan 8.300 nan 0.000 0.768 204 N N 0.225 118.993 118.700 0.114 0.000 2.455 204 N HA 0.843 5.584 4.740 0.003 0.000 0.278 204 N C -1.218 174.316 175.510 0.041 0.000 1.291 204 N CA -0.265 52.828 53.050 0.072 0.000 0.780 204 N CB 1.966 40.486 38.487 0.054 0.000 1.520 204 N HN 0.148 nan 8.380 nan 0.000 0.486 205 A N 1.822 124.652 122.820 0.017 0.000 2.375 205 A HA 0.568 4.890 4.320 0.003 0.000 0.291 205 A C -1.222 176.349 177.584 -0.022 0.000 1.160 205 A CA -0.510 51.522 52.037 -0.009 0.000 0.747 205 A CB 0.070 19.053 19.000 -0.028 0.000 1.170 205 A HN 0.559 nan 8.150 nan 0.000 0.458 206 L N 4.857 126.072 121.223 -0.013 0.000 2.255 206 L HA 0.370 4.711 4.340 0.003 0.000 0.289 206 L C -1.625 175.234 176.870 -0.019 0.000 1.046 206 L CA -1.690 53.150 54.840 0.000 0.000 0.816 206 L CB 1.802 43.890 42.059 0.048 0.000 1.197 206 L HN 0.526 nan 8.230 nan 0.000 0.427 207 P HA -0.026 nan 4.420 nan 0.000 0.246 207 P C -0.574 176.717 177.300 -0.015 0.000 1.686 207 P CA 0.168 63.252 63.100 -0.026 0.000 0.867 207 P CB 0.154 31.846 31.700 -0.012 0.000 1.733 208 Q N 0.897 120.674 119.800 -0.039 0.000 2.275 208 Q HA 0.443 4.784 4.340 0.003 0.000 0.258 208 Q C -1.649 174.281 176.000 -0.117 0.000 0.960 208 Q CA -0.593 55.127 55.803 -0.137 0.000 0.801 208 Q CB 1.755 30.442 28.738 -0.085 0.000 1.302 208 Q HN 0.114 nan 8.270 nan 0.000 0.433 209 I N 4.001 124.478 120.570 -0.155 0.000 2.447 209 I HA 0.356 4.528 4.170 0.003 0.000 0.287 209 I C -0.247 175.818 176.117 -0.087 0.000 1.023 209 I CA -0.410 60.836 61.300 -0.089 0.000 1.083 209 I CB 1.598 39.561 38.000 -0.062 0.000 1.245 209 I HN 0.842 nan 8.210 nan 0.000 0.434 210 D N 2.816 123.188 120.400 -0.047 0.000 4.199 210 D HA -0.167 4.474 4.640 0.003 0.000 0.291 210 D C -0.728 175.540 176.300 -0.053 0.000 2.213 210 D CA 0.745 54.736 54.000 -0.014 0.000 1.174 210 D CB 0.269 41.094 40.800 0.043 0.000 1.012 210 D HN 0.321 nan 8.370 nan 0.000 1.213 211 V N -1.335 118.601 119.914 0.037 0.000 3.036 211 V HA 0.663 4.784 4.120 0.003 0.000 0.308 211 V C 0.910 177.040 176.094 0.061 0.000 1.070 211 V CA -0.705 61.638 62.300 0.072 0.000 1.056 211 V CB 0.494 32.414 31.823 0.162 0.000 1.084 211 V HN 0.363 nan 8.190 nan 0.000 0.471 212 F N 1.557 121.582 119.950 0.125 0.000 2.418 212 F HA 0.513 5.041 4.527 0.002 0.000 0.341 212 F C 1.245 177.063 175.800 0.030 0.000 1.120 212 F CA 0.585 58.623 58.000 0.063 0.000 1.232 212 F CB 1.291 40.311 39.000 0.034 0.000 1.175 212 F HN 0.930 nan 8.300 nan 0.000 0.569 213 T N -2.207 112.403 114.554 0.093 0.000 2.922 213 T HA 0.252 4.603 4.350 0.003 0.000 0.281 213 T C 0.543 175.266 174.700 0.039 0.000 1.005 213 T CA -0.823 61.227 62.100 -0.084 0.000 0.982 213 T CB 1.132 69.731 68.868 -0.447 0.000 1.158 213 T HN 0.435 nan 8.240 nan 0.000 0.566 214 D N 0.739 121.143 120.400 0.006 0.000 2.378 214 D HA -0.004 4.637 4.640 0.003 0.000 0.227 214 D C 1.231 177.551 176.300 0.034 0.000 1.012 214 D CA 0.634 54.650 54.000 0.027 0.000 0.905 214 D CB -0.178 40.634 40.800 0.020 0.000 0.895 214 D HN 0.702 nan 8.370 nan 0.000 0.532 215 N N -0.615 118.118 118.700 0.054 0.000 2.214 215 N HA -0.034 4.708 4.740 0.003 0.000 0.214 215 N C -0.201 175.424 175.510 0.192 0.000 1.132 215 N CA 0.021 53.135 53.050 0.107 0.000 0.856 215 N CB 0.569 39.109 38.487 0.089 0.000 1.020 215 N HN -0.272 nan 8.380 nan 0.000 0.509 216 D N -1.562 118.929 120.400 0.152 0.000 2.911 216 D HA -0.205 4.437 4.640 0.003 0.000 0.199 216 D C -0.939 175.486 176.300 0.209 0.000 1.041 216 D CA 0.895 54.971 54.000 0.127 0.000 1.013 216 D CB -1.716 39.083 40.800 -0.002 0.000 1.093 216 D HN 0.475 nan 8.370 nan 0.000 0.431 217 Y N 0.678 121.045 120.300 0.112 0.000 2.335 217 Y HA 0.368 4.920 4.550 0.002 0.000 0.323 217 Y C 1.788 177.703 175.900 0.026 0.000 1.224 217 Y CA -0.023 58.120 58.100 0.071 0.000 1.241 217 Y CB 0.938 39.393 38.460 -0.009 0.000 1.235 217 Y HN -0.113 nan 8.280 nan 0.000 0.492 218 T N -1.909 112.670 114.554 0.041 0.000 2.788 218 T HA 0.066 4.418 4.350 0.003 0.000 0.287 218 T C 0.716 175.376 174.700 -0.067 0.000 1.007 218 T CA -0.247 61.760 62.100 -0.155 0.000 1.005 218 T CB 0.405 69.068 68.868 -0.342 0.000 1.012 218 T HN 0.626 nan 8.240 nan 0.000 0.530 219 Y N 0.041 120.321 120.300 -0.034 0.000 2.224 219 Y HA -0.066 4.486 4.550 0.003 0.000 0.289 219 Y C 2.816 178.711 175.900 -0.007 0.000 1.146 219 Y CA 1.917 60.013 58.100 -0.007 0.000 1.182 219 Y CB -0.269 38.185 38.460 -0.009 0.000 0.983 219 Y HN 0.845 nan 8.280 nan 0.000 0.524 220 E N 0.615 120.885 120.200 0.117 0.000 2.058 220 E HA -0.232 4.119 4.350 0.003 0.000 0.194 220 E C 1.838 178.473 176.600 0.059 0.000 0.997 220 E CA 1.917 58.359 56.400 0.070 0.000 0.801 220 E CB -0.101 29.613 29.700 0.023 0.000 0.746 220 E HN 0.485 nan 8.360 nan 0.000 0.450 221 E N -0.771 119.462 120.200 0.055 0.000 2.058 221 E HA -0.202 4.149 4.350 0.003 0.000 0.194 221 E C 1.922 178.550 176.600 0.047 0.000 0.997 221 E CA 1.556 58.009 56.400 0.089 0.000 0.801 221 E CB -0.098 29.724 29.700 0.203 0.000 0.746 221 E HN 0.303 nan 8.360 nan 0.000 0.450 222 M N 0.667 120.273 119.600 0.011 0.000 2.394 222 M HA -0.076 4.406 4.480 0.003 0.000 0.264 222 M C 1.709 178.013 176.300 0.006 0.000 1.073 222 M CA 1.280 56.551 55.300 -0.049 0.000 1.111 222 M CB -0.527 31.999 32.600 -0.123 0.000 1.401 222 M HN 0.016 nan 8.290 nan 0.000 0.448 223 K N 0.084 120.519 120.400 0.058 0.000 2.002 223 K HA -0.067 4.254 4.320 0.003 0.000 0.209 223 K C 2.026 178.648 176.600 0.037 0.000 1.048 223 K CA 1.289 57.615 56.287 0.064 0.000 0.930 223 K CB -0.250 32.300 32.500 0.082 0.000 0.714 223 K HN 0.339 nan 8.250 nan 0.000 0.438 224 M N 0.507 120.129 119.600 0.036 0.000 2.149 224 M HA -0.167 4.315 4.480 0.003 0.000 0.261 224 M C 2.194 178.500 176.300 0.010 0.000 1.064 224 M CA 1.536 56.853 55.300 0.029 0.000 1.102 224 M CB -0.664 31.959 32.600 0.038 0.000 1.369 224 M HN 0.157 nan 8.290 nan 0.000 0.408 225 T N 0.657 115.205 114.554 -0.010 0.000 2.668 225 T HA -0.088 4.263 4.350 0.003 0.000 0.262 225 T C 1.950 176.634 174.700 -0.026 0.000 1.045 225 T CA 1.038 63.117 62.100 -0.036 0.000 1.152 225 T CB -0.041 68.772 68.868 -0.091 0.000 0.864 225 T HN 0.274 nan 8.240 nan 0.000 0.419 226 K N 1.177 121.565 120.400 -0.020 0.000 2.025 226 K HA -0.017 4.304 4.320 0.003 0.000 0.207 226 K C 2.320 178.920 176.600 0.001 0.000 1.049 226 K CA 1.191 57.471 56.287 -0.011 0.000 0.933 226 K CB -0.292 32.207 32.500 -0.001 0.000 0.714 226 K HN 0.483 nan 8.250 nan 0.000 0.438 227 E N 0.293 120.499 120.200 0.010 0.000 2.204 227 E HA -0.091 4.260 4.350 0.003 0.000 0.194 227 E C 1.888 178.494 176.600 0.010 0.000 0.989 227 E CA 1.051 57.460 56.400 0.014 0.000 0.824 227 E CB -0.047 29.666 29.700 0.023 0.000 0.756 227 E HN 0.235 nan 8.360 nan 0.000 0.477 228 T N 1.235 115.793 114.554 0.007 0.000 2.746 228 T HA -0.149 4.202 4.350 0.003 0.000 0.267 228 T C 1.679 176.378 174.700 -0.001 0.000 1.039 228 T CA 1.198 63.299 62.100 0.003 0.000 1.142 228 T CB -0.068 68.800 68.868 0.001 0.000 0.866 228 T HN 0.106 nan 8.240 nan 0.000 0.444 229 K N 0.863 121.260 120.400 -0.004 0.000 2.057 229 K HA -0.101 4.220 4.320 0.003 0.000 0.207 229 K C 2.381 178.980 176.600 -0.002 0.000 1.049 229 K CA 1.228 57.512 56.287 -0.006 0.000 0.931 229 K CB -0.108 32.386 32.500 -0.010 0.000 0.714 229 K HN 0.238 nan 8.250 nan 0.000 0.440 230 K N 1.366 121.767 120.400 0.002 0.000 2.001 230 K HA -0.108 4.213 4.320 0.003 0.000 0.208 230 K C 2.036 178.640 176.600 0.006 0.000 1.048 230 K CA 1.248 57.538 56.287 0.005 0.000 0.932 230 K CB -0.089 32.416 32.500 0.008 0.000 0.715 230 K HN 0.006 nan 8.250 nan 0.000 0.437 231 I N 0.744 121.319 120.570 0.008 0.000 2.208 231 I HA -0.280 3.891 4.170 0.003 0.000 0.245 231 I C 2.243 178.366 176.117 0.009 0.000 1.097 231 I CA 1.402 62.707 61.300 0.009 0.000 1.363 231 I CB -0.127 37.880 38.000 0.012 0.000 1.051 231 I HN 0.266 nan 8.210 nan 0.000 0.413 232 M N -0.267 119.336 119.600 0.004 0.000 2.561 232 M HA 0.028 4.510 4.480 0.003 0.000 0.238 232 M C -0.129 176.171 176.300 0.001 0.000 1.131 232 M CA 0.460 55.761 55.300 0.002 0.000 1.046 232 M CB -0.044 32.553 32.600 -0.005 0.000 1.532 232 M HN 0.094 nan 8.290 nan 0.000 0.497 233 E N 1.776 121.977 120.200 0.002 0.000 2.228 233 E HA -0.222 4.130 4.350 0.003 0.000 0.213 233 E C -0.491 176.107 176.600 -0.002 0.000 1.282 233 E CA 0.396 56.796 56.400 0.001 0.000 0.707 233 E CB -1.278 28.423 29.700 0.002 0.000 1.150 233 E HN 0.335 nan 8.360 nan 0.000 0.362 234 D N -0.296 120.102 120.400 -0.003 0.000 2.470 234 D HA 0.115 4.757 4.640 0.003 0.000 0.233 234 D C -0.097 176.199 176.300 -0.007 0.000 1.372 234 D CA -0.525 53.472 54.000 -0.005 0.000 0.994 234 D CB 0.944 41.741 40.800 -0.005 0.000 1.377 234 D HN -0.095 nan 8.370 nan 0.000 0.586 235 D N 0.953 121.348 120.400 -0.007 0.000 2.317 235 D HA -0.098 4.544 4.640 0.003 0.000 0.211 235 D C 1.671 177.965 176.300 -0.011 0.000 0.966 235 D CA 0.619 54.613 54.000 -0.010 0.000 0.876 235 D CB 0.416 41.210 40.800 -0.010 0.000 0.927 235 D HN 0.433 nan 8.370 nan 0.000 0.519 236 S N -0.049 115.646 115.700 -0.008 0.000 2.527 236 S HA 0.012 4.483 4.470 0.003 0.000 0.222 236 S C 1.052 175.648 174.600 -0.006 0.000 0.985 236 S CA -0.235 57.961 58.200 -0.006 0.000 0.921 236 S CB -0.213 62.984 63.200 -0.004 0.000 0.772 236 S HN 0.095 nan 8.310 nan 0.000 0.529 237 I N 2.708 123.274 120.570 -0.007 0.000 2.533 237 I HA 0.244 4.416 4.170 0.003 0.000 0.284 237 I C 0.688 176.800 176.117 -0.008 0.000 1.109 237 I CA -0.345 60.950 61.300 -0.007 0.000 1.412 237 I CB 0.653 38.648 38.000 -0.009 0.000 1.396 237 I HN 0.251 nan 8.210 nan 0.000 0.543 238 A N 7.455 130.273 122.820 -0.003 0.000 2.347 238 A HA 0.548 4.869 4.320 0.003 0.000 0.287 238 A C -0.343 177.243 177.584 0.003 0.000 1.199 238 A CA -0.259 51.777 52.037 -0.001 0.000 0.851 238 A CB 0.143 19.150 19.000 0.011 0.000 1.118 238 A HN 0.496 nan 8.150 nan 0.000 0.525 239 V N 2.656 122.564 119.914 -0.010 0.000 2.577 239 V HA 0.584 4.705 4.120 0.003 0.000 0.303 239 V C -0.054 176.030 176.094 -0.017 0.000 1.042 239 V CA -0.365 61.933 62.300 -0.003 0.000 0.872 239 V CB 1.836 33.653 31.823 -0.009 0.000 0.998 239 V HN 0.839 nan 8.190 nan 0.000 0.423 240 S N 2.866 118.584 115.700 0.031 0.000 2.614 240 S HA 0.877 5.349 4.470 0.003 0.000 0.288 240 S C -0.293 174.391 174.600 0.140 0.000 1.137 240 S CA -0.367 57.873 58.200 0.065 0.000 0.992 240 S CB 1.893 65.161 63.200 0.113 0.000 1.026 240 S HN 1.121 nan 8.310 nan 0.000 0.486 241 A N 2.208 125.147 122.820 0.198 0.000 2.384 241 A HA 0.907 5.228 4.320 0.003 0.000 0.312 241 A C -0.586 177.108 177.584 0.185 0.000 1.113 241 A CA -0.743 51.395 52.037 0.167 0.000 0.779 241 A CB 1.415 20.482 19.000 0.111 0.000 1.307 241 A HN 0.574 nan 8.150 nan 0.000 0.436 242 T N 0.941 115.553 114.554 0.097 0.000 2.840 242 T HA 0.463 4.815 4.350 0.003 0.000 0.287 242 T C -0.878 173.824 174.700 0.002 0.000 0.991 242 T CA -0.174 61.946 62.100 0.033 0.000 0.964 242 T CB 0.506 69.373 68.868 -0.001 0.000 0.954 242 T HN 0.669 nan 8.240 nan 0.000 0.438 243 C N 3.791 123.079 119.300 -0.021 0.000 2.303 243 C HA 0.792 5.254 4.460 0.003 0.000 0.326 243 C C 0.198 175.135 174.990 -0.088 0.000 1.285 243 C CA -0.759 58.228 59.018 -0.051 0.000 1.675 243 C CB -0.025 27.692 27.740 -0.039 0.000 2.289 243 C HN 0.697 nan 8.230 nan 0.000 0.512 244 V N 3.550 123.391 119.914 -0.122 0.000 2.656 244 V HA 0.552 4.673 4.120 0.003 0.000 0.307 244 V C -0.184 175.838 176.094 -0.120 0.000 1.051 244 V CA -0.694 61.526 62.300 -0.133 0.000 0.893 244 V CB 1.929 33.631 31.823 -0.203 0.000 0.999 244 V HN 0.778 nan 8.190 nan 0.000 0.426 245 R N 4.044 124.497 120.500 -0.078 0.000 2.254 245 R HA 0.705 5.047 4.340 0.003 0.000 0.318 245 R C -0.596 175.690 176.300 -0.024 0.000 1.031 245 R CA -0.200 55.870 56.100 -0.049 0.000 0.905 245 R CB 0.699 30.987 30.300 -0.020 0.000 1.050 245 R HN 0.808 nan 8.270 nan 0.000 0.456 246 I N 0.704 121.276 120.570 0.003 0.000 2.910 246 I HA 0.641 4.813 4.170 0.003 0.000 0.310 246 I C -2.134 174.004 176.117 0.035 0.000 1.043 246 I CA -3.313 58.007 61.300 0.034 0.000 1.053 246 I CB 2.571 40.623 38.000 0.087 0.000 1.242 246 I HN 0.466 nan 8.210 nan 0.000 0.452 247 P HA 0.158 nan 4.420 nan 0.000 0.231 247 P C -0.827 176.479 177.300 0.011 0.000 1.756 247 P CA 0.196 63.285 63.100 -0.018 0.000 0.990 247 P CB -0.250 31.394 31.700 -0.093 0.000 1.973 248 V N 1.991 121.933 119.914 0.047 0.000 2.495 248 V HA 0.206 4.328 4.120 0.003 0.000 0.298 248 V C 1.564 177.694 176.094 0.060 0.000 1.031 248 V CA -0.483 61.856 62.300 0.066 0.000 0.871 248 V CB 2.246 34.136 31.823 0.112 0.000 0.988 248 V HN 0.213 nan 8.190 nan 0.000 0.432 249 L N 2.522 123.772 121.223 0.045 0.000 2.044 249 L HA 0.059 4.401 4.340 0.003 0.000 0.205 249 L C 0.910 177.812 176.870 0.054 0.000 1.075 249 L CA 1.230 56.093 54.840 0.038 0.000 0.747 249 L CB 0.149 42.221 42.059 0.021 0.000 0.903 249 L HN 0.851 nan 8.230 nan 0.000 0.435 250 S N -1.545 114.190 115.700 0.059 0.000 2.546 250 S HA 0.766 5.237 4.470 0.003 0.000 0.274 250 S C -0.601 174.042 174.600 0.072 0.000 1.121 250 S CA -0.317 57.916 58.200 0.054 0.000 0.887 250 S CB 2.623 65.838 63.200 0.026 0.000 1.094 250 S HN 0.473 nan 8.310 nan 0.000 0.474 251 A N 1.508 124.361 122.820 0.056 0.000 2.435 251 A HA 0.187 4.509 4.320 0.003 0.000 0.686 251 A C -0.763 176.936 177.584 0.192 0.000 0.138 251 A CA -0.661 51.419 52.037 0.071 0.000 0.026 251 A CB -2.025 17.024 19.000 0.081 0.000 3.973 251 A HN 1.079 nan 8.150 nan 0.000 0.548 252 H N 1.251 120.338 119.070 0.028 0.000 2.525 252 H HA 0.737 5.295 4.556 0.002 0.000 0.339 252 H C 0.599 175.884 175.328 -0.072 0.000 1.109 252 H CA 0.183 56.237 56.048 0.010 0.000 1.352 252 H CB 1.454 31.223 29.762 0.012 0.000 1.461 252 H HN 0.719 nan 8.280 nan 0.000 0.533 253 S N 1.977 117.670 115.700 -0.013 0.000 2.536 253 S HA 0.480 4.952 4.470 0.003 0.000 0.298 253 S C -0.474 173.867 174.600 -0.433 0.000 1.083 253 S CA -0.951 56.987 58.200 -0.437 0.000 0.995 253 S CB 1.830 64.700 63.200 -0.550 0.000 1.058 253 S HN 0.555 nan 8.310 nan 0.000 0.488 254 E N 0.847 120.611 120.200 -0.727 0.000 2.275 254 E HA 0.356 4.707 4.350 0.003 0.000 0.270 254 E C -1.278 175.205 176.600 -0.195 0.000 0.882 254 E CA -0.519 55.727 56.400 -0.256 0.000 0.758 254 E CB 2.029 31.680 29.700 -0.081 0.000 1.195 254 E HN 0.415 nan 8.360 nan 0.000 0.419 255 S N 2.229 118.096 115.700 0.277 0.000 2.448 255 S HA 0.300 4.771 4.470 0.003 0.000 0.279 255 S C -0.550 174.229 174.600 0.299 0.000 1.195 255 S CA -0.484 57.989 58.200 0.455 0.000 1.051 255 S CB 0.176 63.715 63.200 0.564 0.000 0.948 255 S HN 0.295 nan 8.310 nan 0.000 0.493 256 V N 6.896 126.966 119.914 0.260 0.000 2.444 256 V HA 0.404 4.525 4.120 0.003 0.000 0.294 256 V C -0.895 175.301 176.094 0.170 0.000 1.022 256 V CA -0.839 61.565 62.300 0.174 0.000 0.850 256 V CB 1.229 33.105 31.823 0.088 0.000 0.992 256 V HN 0.864 nan 8.190 nan 0.000 0.426 257 Y N 6.757 127.053 120.300 -0.006 0.000 2.352 257 Y HA 0.799 5.350 4.550 0.002 0.000 0.339 257 Y C -0.215 175.618 175.900 -0.113 0.000 0.992 257 Y CA -0.971 57.025 58.100 -0.173 0.000 1.100 257 Y CB 1.475 39.809 38.460 -0.211 0.000 1.192 257 Y HN 0.686 nan 8.280 nan 0.000 0.458 258 I N 1.801 121.923 120.570 -0.747 0.000 2.785 258 I HA 0.659 4.831 4.170 0.003 0.000 0.302 258 I C -1.361 174.286 176.117 -0.783 0.000 1.069 258 I CA -1.051 59.913 61.300 -0.561 0.000 1.045 258 I CB 2.578 40.415 38.000 -0.273 0.000 1.236 258 I HN 0.546 nan 8.210 nan 0.000 0.429 259 E N 3.384 123.337 120.200 -0.412 0.000 2.165 259 E HA 0.347 4.698 4.350 0.003 0.000 0.266 259 E C -0.455 176.066 176.600 -0.132 0.000 0.889 259 E CA -0.726 55.520 56.400 -0.257 0.000 0.756 259 E CB 2.114 31.748 29.700 -0.110 0.000 1.131 259 E HN 0.814 nan 8.360 nan 0.000 0.411 260 T N -0.047 114.443 114.554 -0.107 0.000 2.771 260 T HA 0.233 4.585 4.350 0.003 0.000 0.290 260 T C 0.979 175.682 174.700 0.006 0.000 1.005 260 T CA -0.424 61.660 62.100 -0.026 0.000 0.944 260 T CB 1.235 70.106 68.868 0.005 0.000 1.147 260 T HN 0.308 nan 8.240 nan 0.000 0.534 261 K N -0.158 120.272 120.400 0.049 0.000 2.128 261 K HA 0.135 4.457 4.320 0.003 0.000 0.202 261 K C 0.447 177.083 176.600 0.061 0.000 1.050 261 K CA 0.631 56.947 56.287 0.047 0.000 0.966 261 K CB 0.222 32.750 32.500 0.047 0.000 0.759 261 K HN 0.579 nan 8.250 nan 0.000 0.454 262 E N 0.674 120.939 120.200 0.108 0.000 2.299 262 E HA 0.207 4.558 4.350 0.003 0.000 0.265 262 E C -0.678 175.977 176.600 0.093 0.000 0.911 262 E CA -0.820 55.648 56.400 0.114 0.000 0.789 262 E CB 2.022 31.816 29.700 0.158 0.000 1.246 262 E HN -0.233 nan 8.360 nan 0.000 0.427 263 V N 0.997 120.932 119.914 0.035 0.000 2.557 263 V HA 0.202 4.323 4.120 0.003 0.000 0.301 263 V C 0.326 176.294 176.094 -0.210 0.000 1.026 263 V CA 0.167 62.427 62.300 -0.067 0.000 1.137 263 V CB 0.140 31.940 31.823 -0.038 0.000 0.917 263 V HN 0.698 nan 8.190 nan 0.000 0.484 264 A N 7.564 130.078 122.820 -0.510 0.000 2.399 264 A HA 0.726 5.048 4.320 0.003 0.000 0.327 264 A C -2.411 174.690 177.584 -0.805 0.000 1.367 264 A CA -1.740 49.524 52.037 -1.288 0.000 0.842 264 A CB 0.482 18.550 19.000 -1.553 0.000 1.142 264 A HN 0.680 nan 8.150 nan 0.000 0.495 265 P HA -0.004 nan 4.420 nan 0.000 0.264 265 P C 1.012 178.151 177.300 -0.268 0.000 1.183 265 P CA -0.237 62.718 63.100 -0.242 0.000 0.763 265 P CB 0.522 32.176 31.700 -0.076 0.000 0.807 266 I N 2.681 123.150 120.570 -0.169 0.000 2.179 266 I HA -0.186 3.986 4.170 0.003 0.000 0.242 266 I C 1.995 178.072 176.117 -0.067 0.000 1.088 266 I CA 1.654 62.877 61.300 -0.128 0.000 1.357 266 I CB -1.311 36.647 38.000 -0.069 0.000 1.051 266 I HN 0.454 nan 8.210 nan 0.000 0.409 267 E N 0.920 121.104 120.200 -0.027 0.000 2.130 267 E HA -0.250 4.102 4.350 0.003 0.000 0.196 267 E C 1.930 178.558 176.600 0.047 0.000 0.998 267 E CA 1.309 57.719 56.400 0.016 0.000 0.806 267 E CB -0.394 29.321 29.700 0.025 0.000 0.738 267 E HN 0.625 nan 8.360 nan 0.000 0.459 268 E N 0.505 120.734 120.200 0.048 0.000 2.112 268 E HA -0.055 4.296 4.350 0.003 0.000 0.190 268 E C 2.307 179.038 176.600 0.218 0.000 0.979 268 E CA 0.555 57.059 56.400 0.172 0.000 0.814 268 E CB 0.123 30.002 29.700 0.298 0.000 0.762 268 E HN -0.005 nan 8.360 nan 0.000 0.460 269 V N 1.804 121.684 119.914 -0.056 0.000 2.295 269 V HA -0.296 3.825 4.120 0.003 0.000 0.246 269 V C 2.108 178.253 176.094 0.086 0.000 1.049 269 V CA 1.804 64.066 62.300 -0.063 0.000 1.024 269 V CB -0.342 31.312 31.823 -0.281 0.000 0.648 269 V HN 0.199 nan 8.190 nan 0.000 0.447 270 K N 0.027 120.459 120.400 0.054 0.000 2.063 270 K HA -0.190 4.132 4.320 0.003 0.000 0.208 270 K C 2.262 178.928 176.600 0.108 0.000 1.048 270 K CA 1.598 57.931 56.287 0.077 0.000 0.928 270 K CB -0.431 32.106 32.500 0.062 0.000 0.713 270 K HN 0.498 nan 8.250 nan 0.000 0.442 271 A N 1.327 124.222 122.820 0.124 0.000 1.930 271 A HA -0.084 4.237 4.320 0.003 0.000 0.217 271 A C 2.339 180.012 177.584 0.149 0.000 1.175 271 A CA 1.737 53.851 52.037 0.128 0.000 0.627 271 A CB -0.577 18.500 19.000 0.128 0.000 0.815 271 A HN 0.341 nan 8.150 nan 0.000 0.443 272 A N -0.123 122.816 122.820 0.198 0.000 1.898 272 A HA -0.031 4.290 4.320 0.003 0.000 0.216 272 A C 2.103 179.796 177.584 0.181 0.000 1.181 272 A CA 1.469 53.625 52.037 0.198 0.000 0.620 272 A CB -0.534 18.638 19.000 0.286 0.000 0.819 272 A HN 0.481 nan 8.150 nan 0.000 0.442 273 I N -0.332 120.332 120.570 0.155 0.000 2.252 273 I HA -0.221 3.950 4.170 0.003 0.000 0.245 273 I C 2.966 179.180 176.117 0.162 0.000 1.102 273 I CA 0.880 62.261 61.300 0.136 0.000 1.385 273 I CB -0.316 37.741 38.000 0.095 0.000 1.064 273 I HN 0.342 nan 8.210 nan 0.000 0.414 274 A N 0.837 123.739 122.820 0.136 0.000 1.917 274 A HA -0.225 4.096 4.320 0.003 0.000 0.219 274 A C 2.450 180.105 177.584 0.118 0.000 1.182 274 A CA 2.127 54.235 52.037 0.118 0.000 0.633 274 A CB -0.855 18.206 19.000 0.101 0.000 0.819 274 A HN 0.444 nan 8.150 nan 0.000 0.448 275 A N -2.079 120.820 122.820 0.132 0.000 2.119 275 A HA 0.280 4.602 4.320 0.003 0.000 0.216 275 A C 0.740 178.401 177.584 0.128 0.000 1.152 275 A CA -0.009 52.094 52.037 0.111 0.000 0.708 275 A CB -0.397 18.665 19.000 0.102 0.000 0.805 275 A HN 0.452 nan 8.150 nan 0.000 0.460 276 F N 1.460 121.426 119.950 0.027 0.000 2.467 276 F HA 0.409 4.938 4.527 0.002 0.000 0.362 276 F C -2.328 173.480 175.800 0.013 0.000 1.090 276 F CA -2.681 55.330 58.000 0.019 0.000 1.202 276 F CB 0.754 39.768 39.000 0.023 0.000 1.113 276 F HN -0.044 nan 8.300 nan 0.000 0.541 277 P HA 0.228 nan 4.420 nan 0.000 0.267 277 P C 0.317 177.534 177.300 -0.137 0.000 1.205 277 P CA 0.870 63.806 63.100 -0.272 0.000 0.765 277 P CB 0.713 32.206 31.700 -0.345 0.000 0.828 278 G N 1.656 110.450 108.800 -0.009 0.000 2.176 278 G HA2 -0.030 3.932 3.960 0.003 0.000 0.232 278 G HA3 -0.030 3.932 3.960 0.003 0.000 0.232 278 G C 0.137 175.051 174.900 0.025 0.000 0.986 278 G CA -0.045 45.086 45.100 0.050 0.000 0.643 278 G HN 0.877 nan 8.290 nan 0.000 0.522 279 A N -0.240 122.610 122.820 0.051 0.000 2.356 279 A HA 0.830 5.151 4.320 0.003 0.000 0.310 279 A C -0.452 177.124 177.584 -0.013 0.000 1.075 279 A CA -0.303 51.744 52.037 0.018 0.000 0.746 279 A CB 2.245 21.335 19.000 0.149 0.000 1.221 279 A HN 1.151 nan 8.150 nan 0.000 0.443 280 V N 3.104 122.959 119.914 -0.098 0.000 2.417 280 V HA 0.330 4.451 4.120 0.003 0.000 0.291 280 V C -0.230 175.951 176.094 0.145 0.000 1.024 280 V CA -0.565 61.754 62.300 0.031 0.000 0.861 280 V CB 1.396 33.260 31.823 0.068 0.000 0.985 280 V HN 0.831 nan 8.190 nan 0.000 0.436 281 L N 4.611 125.922 121.223 0.146 0.000 2.369 281 L HA 0.354 4.696 4.340 0.003 0.000 0.279 281 L C 0.291 177.271 176.870 0.183 0.000 1.108 281 L CA 0.831 55.765 54.840 0.156 0.000 0.852 281 L CB 0.347 42.480 42.059 0.122 0.000 1.169 281 L HN 0.763 nan 8.230 nan 0.000 0.452 282 E N 3.754 124.079 120.200 0.208 0.000 2.593 282 E HA 0.239 4.591 4.350 0.003 0.000 0.232 282 E C -1.448 175.245 176.600 0.154 0.000 1.026 282 E CA -0.149 56.354 56.400 0.173 0.000 0.772 282 E CB 0.448 30.265 29.700 0.195 0.000 1.310 282 E HN 0.485 nan 8.360 nan 0.000 0.413 283 D N 2.970 123.441 120.400 0.118 0.000 2.527 283 D HA 0.119 4.760 4.640 0.003 0.000 0.242 283 D C -1.752 174.599 176.300 0.086 0.000 1.285 283 D CA -0.346 53.725 54.000 0.118 0.000 0.886 283 D CB 0.719 41.594 40.800 0.124 0.000 1.402 283 D HN 0.251 nan 8.370 nan 0.000 0.528 284 D N 2.677 123.117 120.400 0.067 0.000 2.381 284 D HA 0.064 4.706 4.640 0.003 0.000 0.245 284 D C 1.446 177.761 176.300 0.025 0.000 1.297 284 D CA -0.482 53.553 54.000 0.059 0.000 0.931 284 D CB 1.155 42.020 40.800 0.108 0.000 1.334 284 D HN 0.083 nan 8.370 nan 0.000 0.535 285 V N 1.591 121.518 119.914 0.023 0.000 2.667 285 V HA 0.033 4.154 4.120 0.003 0.000 0.252 285 V C 2.134 178.200 176.094 -0.047 0.000 1.065 285 V CA 1.556 63.871 62.300 0.024 0.000 1.083 285 V CB -0.768 31.083 31.823 0.047 0.000 0.692 285 V HN 0.391 nan 8.190 nan 0.000 0.468 286 A N 0.348 123.090 122.820 -0.131 0.000 2.024 286 A HA -0.188 4.134 4.320 0.003 0.000 0.220 286 A C 1.773 179.105 177.584 -0.420 0.000 1.164 286 A CA 2.073 53.936 52.037 -0.289 0.000 0.643 286 A CB -0.893 17.872 19.000 -0.392 0.000 0.806 286 A HN 0.846 nan 8.150 nan 0.000 0.451 287 H N -1.484 117.569 119.070 -0.028 0.000 2.486 287 H HA 0.343 4.901 4.556 0.003 0.000 0.284 287 H C -0.328 174.940 175.328 -0.099 0.000 1.103 287 H CA -0.107 55.910 56.048 -0.051 0.000 1.089 287 H CB 0.157 29.889 29.762 -0.050 0.000 1.603 287 H HN 0.558 nan 8.280 nan 0.000 0.557 288 Q N 0.747 120.524 119.800 -0.038 0.000 2.453 288 Q HA -0.163 4.178 4.340 0.003 0.000 0.294 288 Q C -0.715 174.964 176.000 -0.535 0.000 1.295 288 Q CA 0.227 55.938 55.803 -0.153 0.000 0.853 288 Q CB -0.983 27.707 28.738 -0.079 0.000 1.193 288 Q HN 0.460 nan 8.270 nan 0.000 0.461 289 I N 1.621 121.990 120.570 -0.335 0.000 2.315 289 I HA 0.367 4.539 4.170 0.003 0.000 0.291 289 I C 0.093 176.033 176.117 -0.294 0.000 1.006 289 I CA -0.292 60.790 61.300 -0.364 0.000 1.265 289 I CB -0.041 37.896 38.000 -0.105 0.000 1.387 289 I HN 0.138 nan 8.210 nan 0.000 0.475 290 Y N 4.625 124.955 120.300 0.050 0.000 2.609 290 Y HA 0.612 5.164 4.550 0.002 0.000 0.336 290 Y C -2.983 172.996 175.900 0.132 0.000 1.129 290 Y CA -3.587 54.572 58.100 0.098 0.000 1.040 290 Y CB 0.144 38.634 38.460 0.050 0.000 1.310 290 Y HN 0.299 nan 8.280 nan 0.000 0.460 291 P HA 0.110 nan 4.420 nan 0.000 0.264 291 P C -1.108 176.454 177.300 0.436 0.000 1.183 291 P CA 0.359 63.669 63.100 0.349 0.000 0.763 291 P CB 0.440 32.365 31.700 0.374 0.000 0.807 292 Q N 1.381 121.309 119.800 0.213 0.000 2.347 292 Q HA 0.499 4.840 4.340 0.003 0.000 0.271 292 Q C 0.862 176.932 176.000 0.117 0.000 1.064 292 Q CA -0.741 55.196 55.803 0.223 0.000 0.800 292 Q CB 2.134 30.970 28.738 0.162 0.000 1.304 292 Q HN 0.377 nan 8.270 nan 0.000 0.438 293 A N 3.043 125.955 122.820 0.153 0.000 1.903 293 A HA -0.229 4.093 4.320 0.003 0.000 0.219 293 A C 1.730 179.355 177.584 0.068 0.000 1.191 293 A CA 2.277 54.380 52.037 0.110 0.000 0.638 293 A CB -0.896 18.185 19.000 0.135 0.000 0.823 293 A HN 0.874 nan 8.150 nan 0.000 0.451 294 I N -3.321 117.285 120.570 0.060 0.000 2.676 294 I HA -0.125 4.047 4.170 0.003 0.000 0.259 294 I C 1.451 177.566 176.117 -0.004 0.000 1.194 294 I CA 1.833 63.152 61.300 0.032 0.000 1.473 294 I CB -0.465 37.555 38.000 0.034 0.000 1.096 294 I HN 0.081 nan 8.210 nan 0.000 0.443 295 N N 2.014 120.692 118.700 -0.037 0.000 2.354 295 N HA 0.055 4.797 4.740 0.003 0.000 0.179 295 N C 1.910 177.327 175.510 -0.155 0.000 1.021 295 N CA 1.414 54.395 53.050 -0.116 0.000 0.887 295 N CB -0.047 38.327 38.487 -0.187 0.000 0.974 295 N HN 0.561 nan 8.380 nan 0.000 0.437 296 A N 0.539 123.305 122.820 -0.090 0.000 2.021 296 A HA 0.101 4.422 4.320 0.003 0.000 0.216 296 A C 0.906 178.551 177.584 0.103 0.000 1.163 296 A CA 0.034 52.092 52.037 0.035 0.000 0.676 296 A CB -0.162 18.928 19.000 0.151 0.000 0.818 296 A HN 0.010 nan 8.150 nan 0.000 0.453 297 V N 0.299 120.242 119.914 0.047 0.000 2.694 297 V HA 0.363 4.484 4.120 0.003 0.000 0.306 297 V C 1.695 177.806 176.094 0.029 0.000 1.054 297 V CA 1.270 63.593 62.300 0.038 0.000 1.161 297 V CB -0.023 31.815 31.823 0.024 0.000 0.916 297 V HN 1.142 nan 8.190 nan 0.000 0.490 298 G N 3.557 112.370 108.800 0.021 0.000 2.179 298 G HA2 -0.254 3.707 3.960 0.003 0.000 0.260 298 G HA3 -0.254 3.707 3.960 0.003 0.000 0.260 298 G C 0.355 175.250 174.900 -0.008 0.000 0.977 298 G CA 0.368 45.468 45.100 0.000 0.000 0.641 298 G HN 1.136 nan 8.290 nan 0.000 0.533 299 S N -1.017 114.706 115.700 0.038 0.000 2.509 299 S HA 0.680 5.151 4.470 0.003 0.000 0.297 299 S C 1.302 175.886 174.600 -0.026 0.000 1.118 299 S CA -0.370 57.857 58.200 0.045 0.000 1.074 299 S CB 1.246 64.594 63.200 0.247 0.000 1.038 299 S HN 0.328 nan 8.310 nan 0.000 0.498 300 R N 1.475 121.865 120.500 -0.184 0.000 2.297 300 R HA 0.168 4.510 4.340 0.003 0.000 0.197 300 R C -0.380 175.838 176.300 -0.136 0.000 0.943 300 R CA 0.157 56.069 56.100 -0.313 0.000 1.038 300 R CB 0.048 29.777 30.300 -0.952 0.000 0.957 300 R HN 0.598 nan 8.270 nan 0.000 0.484 301 D N 0.610 120.888 120.400 -0.203 0.000 2.312 301 D HA 0.105 4.747 4.640 0.003 0.000 0.248 301 D C -0.190 175.767 176.300 -0.571 0.000 1.086 301 D CA 0.343 54.090 54.000 -0.421 0.000 0.948 301 D CB 1.533 41.923 40.800 -0.683 0.000 1.162 301 D HN -0.168 nan 8.370 nan 0.000 0.446 302 T N 1.577 115.835 114.554 -0.492 0.000 2.758 302 T HA 0.381 4.733 4.350 0.003 0.000 0.285 302 T C -0.226 174.217 174.700 -0.428 0.000 0.981 302 T CA -0.458 61.455 62.100 -0.311 0.000 0.965 302 T CB 0.047 68.864 68.868 -0.085 0.000 0.927 302 T HN 0.059 nan 8.240 nan 0.000 0.448 303 F N 2.205 122.180 119.950 0.042 0.000 2.421 303 F HA 0.613 5.142 4.527 0.002 0.000 0.337 303 F C 0.135 175.969 175.800 0.057 0.000 1.105 303 F CA -0.991 57.043 58.000 0.057 0.000 1.049 303 F CB 1.242 40.281 39.000 0.065 0.000 1.139 303 F HN 0.173 nan 8.300 nan 0.000 0.479 304 V N 2.061 122.120 119.914 0.242 0.000 2.588 304 V HA 0.945 5.066 4.120 0.003 0.000 0.304 304 V C 0.009 176.236 176.094 0.222 0.000 1.042 304 V CA -0.541 61.871 62.300 0.187 0.000 0.877 304 V CB 1.174 33.067 31.823 0.118 0.000 0.996 304 V HN 1.008 nan 8.190 nan 0.000 0.425 305 G N 2.237 111.192 108.800 0.258 0.000 2.753 305 G HA2 0.549 4.511 3.960 0.003 0.000 0.303 305 G HA3 0.549 4.511 3.960 0.003 0.000 0.303 305 G C -0.524 174.527 174.900 0.251 0.000 1.242 305 G CA -0.855 44.396 45.100 0.252 0.000 0.810 305 G HN 0.414 nan 8.290 nan 0.000 0.515 306 R N -0.775 119.853 120.500 0.214 0.000 3.387 306 R HA -0.164 4.178 4.340 0.003 0.000 0.254 306 R C -0.033 176.349 176.300 0.137 0.000 1.006 306 R CA 0.484 56.669 56.100 0.141 0.000 0.677 306 R CB -2.251 28.102 30.300 0.089 0.000 1.063 306 R HN 0.509 nan 8.270 nan 0.000 0.453 307 I N 2.155 122.796 120.570 0.118 0.000 2.352 307 I HA 0.233 4.405 4.170 0.003 0.000 0.290 307 I C 1.078 177.235 176.117 0.067 0.000 1.036 307 I CA -0.028 61.326 61.300 0.091 0.000 1.336 307 I CB 0.682 38.723 38.000 0.068 0.000 1.407 307 I HN 0.148 nan 8.210 nan 0.000 0.497 308 R N 5.667 126.212 120.500 0.075 0.000 2.634 308 R HA 0.368 4.709 4.340 0.003 0.000 0.263 308 R C -1.590 174.764 176.300 0.089 0.000 1.060 308 R CA -1.150 54.989 56.100 0.065 0.000 0.898 308 R CB 1.450 31.787 30.300 0.062 0.000 1.253 308 R HN 0.538 nan 8.270 nan 0.000 0.461 309 K N 1.339 121.771 120.400 0.053 0.000 2.258 309 K HA 0.117 4.438 4.320 0.003 0.000 0.264 309 K C -0.644 176.047 176.600 0.153 0.000 1.007 309 K CA -0.365 55.958 56.287 0.059 0.000 0.941 309 K CB 0.763 33.267 32.500 0.008 0.000 0.966 309 K HN 0.602 nan 8.250 nan 0.000 0.480 310 D N 1.486 122.011 120.400 0.210 0.000 2.443 310 D HA -0.030 4.611 4.640 0.003 0.000 0.239 310 D C 0.864 177.253 176.300 0.149 0.000 1.136 310 D CA -0.118 54.060 54.000 0.298 0.000 0.879 310 D CB 0.595 41.610 40.800 0.358 0.000 1.195 310 D HN 0.554 nan 8.370 nan 0.000 0.443 311 L N 2.217 123.507 121.223 0.113 0.000 2.549 311 L HA -0.030 4.312 4.340 0.003 0.000 0.229 311 L C 0.781 177.679 176.870 0.048 0.000 1.158 311 L CA 0.828 55.699 54.840 0.053 0.000 0.842 311 L CB -0.228 41.843 42.059 0.020 0.000 0.952 311 L HN 0.545 nan 8.230 nan 0.000 0.452 312 D N -1.121 119.321 120.400 0.069 0.000 2.412 312 D HA 0.137 4.779 4.640 0.003 0.000 0.298 312 D C 0.711 177.048 176.300 0.062 0.000 1.136 312 D CA 0.192 54.224 54.000 0.052 0.000 0.988 312 D CB 0.398 41.222 40.800 0.040 0.000 1.712 312 D HN 0.073 nan 8.370 nan 0.000 0.503 313 A N 2.133 125.011 122.820 0.096 0.000 2.396 313 A HA 0.112 4.433 4.320 0.003 0.000 0.279 313 A C 1.243 178.868 177.584 0.068 0.000 1.165 313 A CA -0.027 52.069 52.037 0.098 0.000 0.824 313 A CB 0.773 19.875 19.000 0.170 0.000 1.100 313 A HN 0.122 nan 8.150 nan 0.000 0.516 314 E N 2.351 122.574 120.200 0.039 0.000 2.108 314 E HA -0.252 4.099 4.350 0.003 0.000 0.203 314 E C 0.802 177.398 176.600 -0.008 0.000 1.022 314 E CA 2.018 58.427 56.400 0.015 0.000 0.823 314 E CB -0.006 29.701 29.700 0.012 0.000 0.744 314 E HN 0.758 nan 8.360 nan 0.000 0.456 315 K N -0.410 119.983 120.400 -0.011 0.000 2.397 315 K HA 0.193 4.515 4.320 0.003 0.000 0.202 315 K C 0.147 176.682 176.600 -0.108 0.000 1.022 315 K CA 0.026 56.280 56.287 -0.055 0.000 1.141 315 K CB 1.355 33.833 32.500 -0.036 0.000 0.857 315 K HN 0.027 nan 8.250 nan 0.000 0.514 316 G N 1.245 110.005 108.800 -0.067 0.000 2.372 316 G HA2 0.525 4.486 3.960 0.003 0.000 0.283 316 G HA3 0.525 4.486 3.960 0.003 0.000 0.283 316 G C -0.513 174.280 174.900 -0.179 0.000 1.177 316 G CA -0.368 44.630 45.100 -0.171 0.000 0.842 316 G HN 0.086 nan 8.290 nan 0.000 0.503 317 I N 1.541 121.864 120.570 -0.412 0.000 2.619 317 I HA 0.292 4.464 4.170 0.003 0.000 0.292 317 I C -0.608 175.340 176.117 -0.282 0.000 1.100 317 I CA -0.914 60.253 61.300 -0.223 0.000 1.043 317 I CB 2.410 40.294 38.000 -0.194 0.000 1.239 317 I HN 0.430 nan 8.210 nan 0.000 0.420 318 H N 6.858 125.969 119.070 0.069 0.000 2.479 318 H HA 0.788 5.345 4.556 0.002 0.000 0.335 318 H C -0.563 174.825 175.328 0.099 0.000 1.142 318 H CA -0.541 55.589 56.048 0.138 0.000 1.234 318 H CB 2.221 32.086 29.762 0.170 0.000 1.503 318 H HN 0.589 nan 8.280 nan 0.000 0.510 319 M N 0.741 120.488 119.600 0.246 0.000 2.682 319 M HA 0.307 4.788 4.480 0.003 0.000 0.272 319 M C -2.152 174.337 176.300 0.316 0.000 1.232 319 M CA -0.936 54.498 55.300 0.223 0.000 0.849 319 M CB 3.436 36.116 32.600 0.133 0.000 1.695 319 M HN 0.591 nan 8.290 nan 0.000 0.481 320 W N 3.132 124.468 121.300 0.060 0.000 2.411 320 W HA 0.698 5.360 4.660 0.002 0.000 0.317 320 W C -2.459 174.101 176.519 0.067 0.000 1.030 320 W CA -0.738 56.628 57.345 0.034 0.000 1.239 320 W CB 1.755 31.211 29.460 -0.007 0.000 1.304 320 W HN 0.591 nan 8.180 nan 0.000 0.437 321 V N 6.971 126.712 119.914 -0.288 0.000 2.417 321 V HA 0.471 4.593 4.120 0.003 0.000 0.291 321 V C -0.289 175.579 176.094 -0.377 0.000 1.024 321 V CA -0.689 61.484 62.300 -0.211 0.000 0.861 321 V CB 1.512 33.273 31.823 -0.104 0.000 0.985 321 V HN 0.299 nan 8.190 nan 0.000 0.436 322 V N 3.497 123.319 119.914 -0.152 0.000 2.709 322 V HA 0.776 4.897 4.120 0.003 0.000 0.308 322 V C -0.292 175.869 176.094 0.112 0.000 1.062 322 V CA -0.254 62.002 62.300 -0.073 0.000 0.901 322 V CB 2.095 33.898 31.823 -0.033 0.000 1.003 322 V HN 0.869 nan 8.190 nan 0.000 0.425 323 S N 1.595 117.345 115.700 0.084 0.000 2.570 323 S HA 0.402 4.874 4.470 0.003 0.000 0.270 323 S C -1.632 173.009 174.600 0.068 0.000 1.149 323 S CA -0.598 57.667 58.200 0.109 0.000 0.837 323 S CB 1.891 65.121 63.200 0.051 0.000 1.124 323 S HN 0.899 nan 8.310 nan 0.000 0.465 324 D N 1.976 122.421 120.400 0.075 0.000 2.401 324 D HA 0.106 4.748 4.640 0.003 0.000 0.254 324 D C 1.259 177.533 176.300 -0.044 0.000 1.192 324 D CA 0.009 54.022 54.000 0.021 0.000 0.885 324 D CB 0.557 41.383 40.800 0.044 0.000 1.147 324 D HN 0.653 nan 8.370 nan 0.000 0.478 325 N N 4.258 122.859 118.700 -0.165 0.000 2.457 325 N HA -0.113 4.628 4.740 0.003 0.000 0.180 325 N C 1.661 177.092 175.510 -0.131 0.000 1.050 325 N CA 0.312 53.189 53.050 -0.287 0.000 0.906 325 N CB 0.017 38.000 38.487 -0.840 0.000 0.968 325 N HN 0.456 nan 8.380 nan 0.000 0.445 326 L N 0.052 121.235 121.223 -0.067 0.000 2.341 326 L HA 0.145 4.487 4.340 0.003 0.000 0.214 326 L C 2.000 178.894 176.870 0.040 0.000 1.115 326 L CA 0.322 55.156 54.840 -0.010 0.000 0.820 326 L CB -0.101 41.955 42.059 -0.005 0.000 0.944 326 L HN 0.081 nan 8.230 nan 0.000 0.452 327 L N -0.696 120.562 121.223 0.059 0.000 2.597 327 L HA 0.055 4.396 4.340 0.003 0.000 0.188 327 L C 2.241 179.252 176.870 0.235 0.000 1.333 327 L CA 0.084 55.007 54.840 0.139 0.000 1.543 327 L CB -0.567 41.539 42.059 0.079 0.000 1.504 327 L HN -0.078 nan 8.230 nan 0.000 0.813 328 K N 1.069 121.621 120.400 0.253 0.000 2.160 328 K HA -0.133 4.188 4.320 0.003 0.000 0.206 328 K C 1.605 178.274 176.600 0.115 0.000 1.047 328 K CA 1.563 58.015 56.287 0.274 0.000 0.930 328 K CB -0.817 31.819 32.500 0.228 0.000 0.720 328 K HN 0.476 nan 8.250 nan 0.000 0.450 329 G N -1.921 106.917 108.800 0.062 0.000 2.744 329 G HA2 0.214 4.175 3.960 0.003 0.000 0.211 329 G HA3 0.214 4.175 3.960 0.003 0.000 0.211 329 G C 0.763 175.675 174.900 0.020 0.000 1.143 329 G CA 0.760 45.870 45.100 0.016 0.000 0.788 329 G HN 0.494 nan 8.290 nan 0.000 0.534 330 A N -0.627 122.219 122.820 0.043 0.000 1.717 330 A HA 0.669 4.991 4.320 0.003 0.000 0.130 330 A C 2.044 179.663 177.584 0.058 0.000 1.521 330 A CA 1.134 53.194 52.037 0.040 0.000 2.623 330 A CB -1.039 17.979 19.000 0.029 0.000 2.723 330 A HN 0.709 nan 8.150 nan 0.000 1.296 331 A N -0.997 121.875 122.820 0.087 0.000 1.930 331 A HA -0.069 4.253 4.320 0.003 0.000 0.217 331 A C 2.058 179.749 177.584 0.179 0.000 1.175 331 A CA 1.700 53.803 52.037 0.110 0.000 0.627 331 A CB -0.961 18.103 19.000 0.106 0.000 0.815 331 A HN 0.944 nan 8.150 nan 0.000 0.443 332 W N 0.724 122.028 121.300 0.007 0.000 2.409 332 W HA -0.192 4.469 4.660 0.002 0.000 0.299 332 W C 1.854 178.378 176.519 0.008 0.000 1.203 332 W CA 1.495 58.845 57.345 0.008 0.000 1.298 332 W CB -0.252 29.210 29.460 0.002 0.000 1.127 332 W HN 0.486 nan 8.180 nan 0.000 0.528 333 N N 0.452 119.048 118.700 -0.173 0.000 2.104 333 N HA -0.194 4.548 4.740 0.003 0.000 0.190 333 N C 1.843 177.197 175.510 -0.260 0.000 1.024 333 N CA 2.765 55.635 53.050 -0.300 0.000 0.853 333 N CB -0.562 37.856 38.487 -0.115 0.000 1.008 333 N HN -0.084 nan 8.380 nan 0.000 0.424 334 S N -1.039 114.585 115.700 -0.126 0.000 2.383 334 S HA -0.049 4.423 4.470 0.003 0.000 0.227 334 S C 1.953 176.488 174.600 -0.109 0.000 1.026 334 S CA 0.806 58.954 58.200 -0.086 0.000 0.981 334 S CB -0.156 63.037 63.200 -0.011 0.000 0.818 334 S HN 0.171 nan 8.310 nan 0.000 0.472 335 V N 1.436 121.283 119.914 -0.112 0.000 2.591 335 V HA -0.104 4.017 4.120 0.003 0.000 0.249 335 V C 2.435 178.380 176.094 -0.248 0.000 1.053 335 V CA 1.281 63.532 62.300 -0.083 0.000 1.068 335 V CB -0.538 31.347 31.823 0.103 0.000 0.689 335 V HN 0.437 nan 8.190 nan 0.000 0.462 336 Q N -0.398 119.053 119.800 -0.582 0.000 2.124 336 Q HA -0.180 4.161 4.340 0.003 0.000 0.202 336 Q C 2.245 178.056 176.000 -0.315 0.000 0.977 336 Q CA 1.793 57.215 55.803 -0.636 0.000 0.850 336 Q CB -0.152 28.011 28.738 -0.959 0.000 0.901 336 Q HN 0.600 nan 8.270 nan 0.000 0.429 337 I N 0.114 120.532 120.570 -0.254 0.000 2.142 337 I HA -0.290 3.882 4.170 0.003 0.000 0.240 337 I C 2.401 178.438 176.117 -0.133 0.000 1.078 337 I CA 1.015 62.214 61.300 -0.167 0.000 1.343 337 I CB -0.445 37.468 38.000 -0.145 0.000 1.046 337 I HN 0.177 nan 8.210 nan 0.000 0.405 338 A N 0.398 123.146 122.820 -0.120 0.000 1.908 338 A HA -0.255 4.067 4.320 0.003 0.000 0.218 338 A C 2.209 179.770 177.584 -0.038 0.000 1.181 338 A CA 1.919 53.900 52.037 -0.094 0.000 0.627 338 A CB -0.633 18.323 19.000 -0.072 0.000 0.818 338 A HN 0.478 nan 8.150 nan 0.000 0.445 339 E N -0.948 119.239 120.200 -0.022 0.000 2.047 339 E HA -0.118 4.233 4.350 0.003 0.000 0.191 339 E C 2.120 178.758 176.600 0.063 0.000 0.987 339 E CA 1.591 58.027 56.400 0.060 0.000 0.799 339 E CB -0.307 29.417 29.700 0.040 0.000 0.752 339 E HN 0.643 nan 8.360 nan 0.000 0.449 340 T N 1.739 116.281 114.554 -0.020 0.000 2.788 340 T HA -0.126 4.225 4.350 0.003 0.000 0.268 340 T C 1.990 176.678 174.700 -0.020 0.000 1.044 340 T CA 0.775 62.858 62.100 -0.029 0.000 1.139 340 T CB -0.191 68.638 68.868 -0.065 0.000 0.867 340 T HN 0.072 nan 8.240 nan 0.000 0.454 341 L N 0.215 121.418 121.223 -0.033 0.000 2.046 341 L HA -0.137 4.204 4.340 0.003 0.000 0.208 341 L C 2.640 179.523 176.870 0.021 0.000 1.077 341 L CA 1.670 56.487 54.840 -0.039 0.000 0.747 341 L CB -0.556 41.431 42.059 -0.119 0.000 0.896 341 L HN 0.358 nan 8.230 nan 0.000 0.432 342 H N 0.298 119.354 119.070 -0.024 0.000 2.326 342 H HA -0.160 4.397 4.556 0.003 0.000 0.301 342 H C 2.085 177.464 175.328 0.085 0.000 1.081 342 H CA 1.886 57.979 56.048 0.074 0.000 1.334 342 H CB 0.066 29.928 29.762 0.166 0.000 1.385 342 H HN 0.283 nan 8.280 nan 0.000 0.504 343 E N 0.061 120.179 120.200 -0.138 0.000 2.118 343 E HA -0.141 4.210 4.350 0.003 0.000 0.195 343 E C 1.896 178.421 176.600 -0.125 0.000 0.992 343 E CA 1.066 57.362 56.400 -0.175 0.000 0.804 343 E CB 0.030 29.702 29.700 -0.047 0.000 0.741 343 E HN 0.468 nan 8.360 nan 0.000 0.458 344 R N -0.498 119.962 120.500 -0.066 0.000 2.334 344 R HA 0.105 4.446 4.340 0.003 0.000 0.220 344 R C 0.693 176.982 176.300 -0.019 0.000 0.917 344 R CA 0.413 56.493 56.100 -0.034 0.000 1.073 344 R CB 0.585 30.878 30.300 -0.012 0.000 1.056 344 R HN 0.190 nan 8.270 nan 0.000 0.506 345 G N 1.398 110.181 108.800 -0.028 0.000 2.273 345 G HA2 -0.256 3.706 3.960 0.003 0.000 0.280 345 G HA3 -0.256 3.706 3.960 0.003 0.000 0.280 345 G C 0.382 175.314 174.900 0.052 0.000 1.047 345 G CA 0.058 45.166 45.100 0.014 0.000 0.869 345 G HN 0.342 nan 8.290 nan 0.000 0.502 346 L N -0.741 120.522 121.223 0.066 0.000 2.693 346 L HA 0.214 4.555 4.340 0.003 0.000 0.235 346 L C 1.054 178.010 176.870 0.144 0.000 1.127 346 L CA -0.140 54.780 54.840 0.133 0.000 0.914 346 L CB 0.781 42.936 42.059 0.160 0.000 1.193 346 L HN 0.124 nan 8.230 nan 0.000 0.502 347 V N 3.673 123.624 119.914 0.062 0.000 2.276 347 V HA 0.239 4.360 4.120 0.003 0.000 0.249 347 V C 0.173 176.308 176.094 0.069 0.000 1.160 347 V CA -0.140 62.150 62.300 -0.016 0.000 1.042 347 V CB -0.630 31.049 31.823 -0.239 0.000 1.224 347 V HN 0.387 nan 8.190 nan 0.000 0.496 348 R N 4.764 125.317 120.500 0.088 0.000 2.692 348 R HA 0.519 4.860 4.340 0.003 0.000 0.269 348 R C -3.515 172.830 176.300 0.075 0.000 1.030 348 R CA -1.766 54.384 56.100 0.084 0.000 0.882 348 R CB 1.154 31.499 30.300 0.076 0.000 1.250 348 R HN 0.224 nan 8.270 nan 0.000 0.465 349 P HA 0.140 nan 4.420 nan 0.000 0.268 349 P C -0.376 176.935 177.300 0.018 0.000 1.204 349 P CA 0.102 63.228 63.100 0.044 0.000 0.768 349 P CB 0.582 32.306 31.700 0.040 0.000 0.842 354 K N 1.372 121.364 120.400 -0.680 0.000 2.506 354 K HA 0.413 4.734 4.320 0.003 0.000 0.204 354 K C -0.906 175.214 176.600 -0.800 0.000 1.045 354 K CA 0.033 55.873 56.287 -0.746 0.000 1.074 354 K CB 0.682 32.723 32.500 -0.765 0.000 0.842 354 K HN 0.218 nan 8.250 nan 0.000 0.514 355 F N 2.055 121.976 119.950 -0.048 0.000 2.518 355 F HA 0.193 4.722 4.527 0.002 0.000 0.323 355 F C 0.312 176.091 175.800 -0.033 0.000 1.129 355 F CA -1.517 56.479 58.000 -0.005 0.000 0.920 355 F CB 1.229 40.231 39.000 0.002 0.000 1.160 355 F HN -0.012 nan 8.300 nan 0.000 0.440 356 E N 3.197 123.482 120.200 0.141 0.000 2.392 356 E HA 0.319 4.670 4.350 0.003 0.000 0.264 356 E C -1.178 175.416 176.600 -0.010 0.000 1.024 356 E CA -0.501 55.924 56.400 0.041 0.000 0.903 356 E CB 0.944 30.669 29.700 0.042 0.000 0.963 356 E HN 0.636 nan 8.360 nan 0.000 0.432 357 L N 3.119 124.272 121.223 -0.117 0.000 2.305 357 L HA 0.295 4.637 4.340 0.003 0.000 0.281 357 L C 0.754 177.590 176.870 -0.057 0.000 1.085 357 L CA -0.505 54.168 54.840 -0.279 0.000 0.813 357 L CB 0.722 42.476 42.059 -0.508 0.000 1.157 357 L HN 0.580 nan 8.230 nan 0.000 0.436 358 K N 0.000 120.421 120.400 0.035 0.000 2.780 358 K HA 0.000 4.322 4.320 0.003 0.000 0.191 358 K CA 0.000 56.339 56.287 0.087 0.000 0.838 358 K CB 0.000 32.522 32.500 0.037 0.000 1.064 358 K HN 0.000 nan 8.250 nan 0.000 0.543