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 2pan_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKXRAVDAAX YVLEKEGITT AFGVPGAAIN PFYSAXRKHG GIRHILARHV DATA SEQUENCE EGASHXAEGY TRATAGNIGV CLGTSGPAGT DXITALYSAS ADSIPILCIT DATA SEQUENCE GQAPRARLHK EDFQAVDIEA IAKPVSKXAV TVREAALVPR VLQQAFHLXR DATA SEQUENCE SGRPGPVLVD LPFDVQVAEI EFDPDXYEPL PVYKPAASRX QIEKAVEXLI DATA SEQUENCE QAERPVIVAG GGVINADAAA LLQQFAELTS VPVIPTLXGW GCIPDDHELX DATA SEQUENCE AGXVGLQTAH RYGNATLLAS DXVFGIGNRF ANRHTGSVEK YTEGRKIVHI DATA SEQUENCE DIEPTQIGRV LCPDLGIVSD AKAALTLLVE VAQEXQKAGR LPCRKEWVAD DATA SEQUENCE CQQRKRTLLR KTHFDNVPVK PQRVYEEXNK AFGRDVCYVT TIGLSQIAAA DATA SEQUENCE QXLHVFKDRH WINCGQAGPL GWTIPAALGV CAADPKRNVV AISGDFDFQF DATA SEQUENCE LIEELAVGAQ FNIPYIHVLV NNAYLGLIRQ SQRAFDXDYC VQLAFENINS DATA SEQUENCE SEVNGYGVDH VKVAEGLGCK AIRVFKPEDI APAFEQAKAL XAQYRVPVVV DATA SEQUENCE EVILERVTNI SXGSELDNVX EFEDIADNAA DAPTETCFXH YE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.045 0.000 1.274 2 A CA 0.000 52.040 52.037 0.004 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 6 A N 1.218 123.991 122.820 -0.078 0.000 1.908 6 A HA -0.162 4.159 4.320 0.000 0.000 0.218 6 A C 1.794 179.294 177.584 -0.141 0.000 1.181 6 A CA 2.321 54.292 52.037 -0.110 0.000 0.627 6 A CB -0.705 18.247 19.000 -0.079 0.000 0.818 6 A HN 0.559 nan 8.150 nan 0.000 0.445 7 V N -1.946 117.893 119.914 -0.126 0.000 2.490 7 V HA -0.203 3.917 4.120 0.000 0.000 0.250 7 V C 1.710 177.648 176.094 -0.261 0.000 1.061 7 V CA 2.274 64.468 62.300 -0.177 0.000 1.064 7 V CB -0.908 30.814 31.823 -0.167 0.000 0.670 7 V HN 0.400 nan 8.190 nan 0.000 0.461 8 D N 1.465 121.759 120.400 -0.176 0.000 2.117 8 D HA -0.027 4.613 4.640 0.000 0.000 0.198 8 D C 2.339 178.589 176.300 -0.083 0.000 0.982 8 D CA 1.866 55.788 54.000 -0.130 0.000 0.828 8 D CB -0.273 40.520 40.800 -0.012 0.000 0.967 8 D HN 0.574 nan 8.370 nan 0.000 0.464 9 A N 1.350 124.101 122.820 -0.115 0.000 1.933 9 A HA 0.096 4.416 4.320 0.000 0.000 0.218 9 A C 1.590 178.955 177.584 -0.366 0.000 1.175 9 A CA 1.308 53.174 52.037 -0.286 0.000 0.628 9 A CB -0.621 17.927 19.000 -0.753 0.000 0.814 9 A HN 0.264 nan 8.150 nan 0.000 0.444 13 V N 1.618 121.422 119.914 -0.183 0.000 2.261 13 V HA -0.311 3.809 4.120 0.000 0.000 0.246 13 V C 2.041 177.982 176.094 -0.255 0.000 1.047 13 V CA 2.436 64.489 62.300 -0.411 0.000 1.015 13 V CB -0.718 30.838 31.823 -0.445 0.000 0.642 13 V HN 0.329 nan 8.190 nan 0.000 0.446 14 L N -0.271 120.848 121.223 -0.173 0.000 2.079 14 L HA -0.225 4.115 4.340 0.000 0.000 0.210 14 L C 2.622 179.411 176.870 -0.135 0.000 1.081 14 L CA 1.966 56.745 54.840 -0.103 0.000 0.752 14 L CB -0.573 41.465 42.059 -0.035 0.000 0.896 14 L HN 0.460 nan 8.230 nan 0.000 0.433 15 E N 0.632 120.745 120.200 -0.146 0.000 2.028 15 E HA -0.219 4.131 4.350 0.000 0.000 0.191 15 E C 2.062 178.643 176.600 -0.032 0.000 0.988 15 E CA 1.115 57.470 56.400 -0.076 0.000 0.799 15 E CB 0.139 29.808 29.700 -0.051 0.000 0.755 15 E HN 0.394 nan 8.360 nan 0.000 0.447 16 K N 0.154 120.550 120.400 -0.007 0.000 2.360 16 K HA -0.150 4.171 4.320 0.000 0.000 0.201 16 K C 1.588 178.185 176.600 -0.006 0.000 1.046 16 K CA 0.903 57.223 56.287 0.054 0.000 0.945 16 K CB 0.029 32.637 32.500 0.180 0.000 0.750 16 K HN 0.018 nan 8.250 nan 0.000 0.464 17 E N -0.551 119.561 120.200 -0.147 0.000 2.474 17 E HA 0.037 4.387 4.350 0.000 0.000 0.195 17 E C 0.669 177.107 176.600 -0.270 0.000 1.039 17 E CA 0.403 56.586 56.400 -0.361 0.000 0.881 17 E CB 0.579 29.720 29.700 -0.932 0.000 0.970 17 E HN 0.367 nan 8.360 nan 0.000 0.486 18 G N 0.031 108.768 108.800 -0.106 0.000 2.201 18 G HA2 -0.235 3.725 3.960 0.000 0.000 0.212 18 G HA3 -0.235 3.725 3.960 0.000 0.000 0.212 18 G C 0.007 174.929 174.900 0.037 0.000 0.994 18 G CA -0.037 45.058 45.100 -0.008 0.000 0.644 18 G HN 0.148 nan 8.290 nan 0.000 0.508 19 I N 2.363 122.947 120.570 0.023 0.000 2.533 19 I HA 0.443 4.613 4.170 0.000 0.000 0.284 19 I C 1.672 177.788 176.117 -0.001 0.000 1.109 19 I CA 1.361 62.687 61.300 0.043 0.000 1.412 19 I CB 1.673 39.708 38.000 0.059 0.000 1.396 19 I HN 0.319 nan 8.210 nan 0.000 0.543 20 T N -0.203 114.349 114.554 -0.004 0.000 3.058 20 T HA 0.293 4.643 4.350 0.000 0.000 0.278 20 T C 0.521 175.157 174.700 -0.106 0.000 0.974 20 T CA -0.073 62.011 62.100 -0.026 0.000 0.893 20 T CB 0.054 68.939 68.868 0.027 0.000 1.138 20 T HN 0.477 nan 8.240 nan 0.000 0.529 21 T N 1.685 116.101 114.554 -0.231 0.000 2.909 21 T HA 0.807 5.157 4.350 0.000 0.000 0.299 21 T C -1.436 172.904 174.700 -0.600 0.000 1.073 21 T CA -0.580 61.242 62.100 -0.464 0.000 0.999 21 T CB 1.886 70.376 68.868 -0.630 0.000 1.098 21 T HN 0.531 nan 8.240 nan 0.000 0.477 22 A N 1.974 124.362 122.820 -0.721 0.000 2.517 22 A HA 0.813 5.133 4.320 0.000 0.000 0.297 22 A C -1.761 175.309 177.584 -0.856 0.000 1.050 22 A CA -0.765 50.911 52.037 -0.600 0.000 0.694 22 A CB 0.923 19.797 19.000 -0.211 0.000 1.277 22 A HN 0.662 nan 8.150 nan 0.000 0.400 23 F N 1.341 121.123 119.950 -0.280 0.000 2.458 23 F HA 0.792 5.319 4.527 0.000 0.000 0.336 23 F C 0.946 176.641 175.800 -0.174 0.000 1.114 23 F CA 0.285 58.090 58.000 -0.325 0.000 0.987 23 F CB 2.596 41.446 39.000 -0.250 0.000 1.130 23 F HN 0.957 nan 8.300 nan 0.000 0.458 24 G N 0.716 109.532 108.800 0.027 0.000 2.488 24 G HA2 0.571 4.531 3.960 0.000 0.000 0.301 24 G HA3 0.571 4.531 3.960 0.000 0.000 0.301 24 G C -2.384 172.713 174.900 0.329 0.000 1.339 24 G CA -0.747 44.517 45.100 0.273 0.000 0.803 24 G HN 0.456 nan 8.290 nan 0.000 0.482 25 V N 2.294 122.380 119.914 0.285 0.000 2.488 25 V HA 0.530 4.650 4.120 0.000 0.000 0.293 25 V C -2.146 173.986 176.094 0.062 0.000 1.027 25 V CA -1.087 61.312 62.300 0.165 0.000 0.862 25 V CB 1.975 33.847 31.823 0.083 0.000 1.008 25 V HN 0.703 nan 8.190 nan 0.000 0.428 26 P HA 0.622 nan 4.420 nan 0.000 0.276 26 P C -0.075 177.103 177.300 -0.202 0.000 1.261 26 P CA 0.034 62.853 63.100 -0.468 0.000 0.800 26 P CB 1.698 32.820 31.700 -0.964 0.000 1.066 27 G N -1.959 106.745 108.800 -0.160 0.000 2.576 27 G HA2 0.435 4.395 3.960 0.000 0.000 0.290 27 G HA3 0.435 4.395 3.960 0.000 0.000 0.290 27 G C 0.410 175.315 174.900 0.009 0.000 1.442 27 G CA -0.048 45.025 45.100 -0.046 0.000 0.792 27 G HN 0.377 nan 8.290 nan 0.000 0.491 28 A N -0.009 122.840 122.820 0.049 0.000 1.908 28 A HA 0.210 4.530 4.320 0.000 0.000 0.218 28 A C 2.684 180.393 177.584 0.207 0.000 1.181 28 A CA 3.052 55.149 52.037 0.099 0.000 0.627 28 A CB -0.792 18.246 19.000 0.063 0.000 0.818 28 A HN 1.866 nan 8.150 nan 0.000 0.445 29 A N -1.482 121.446 122.820 0.181 0.000 2.121 29 A HA 0.098 4.418 4.320 0.000 0.000 0.218 29 A C 1.714 179.450 177.584 0.252 0.000 1.154 29 A CA 1.561 53.761 52.037 0.272 0.000 0.679 29 A CB -0.279 18.814 19.000 0.155 0.000 0.795 29 A HN 0.580 nan 8.150 nan 0.000 0.458 30 I N -0.842 119.833 120.570 0.175 0.000 4.025 30 I HA 0.189 4.359 4.170 0.000 0.000 0.336 30 I C 1.095 177.363 176.117 0.251 0.000 1.390 30 I CA -0.144 61.263 61.300 0.178 0.000 1.099 30 I CB -0.746 37.350 38.000 0.160 0.000 1.049 30 I HN 0.258 nan 8.210 nan 0.000 0.394 31 N N 1.377 120.188 118.700 0.184 0.000 2.166 31 N HA -0.120 4.620 4.740 0.000 0.000 0.186 31 N C -1.001 174.595 175.510 0.143 0.000 1.019 31 N CA 1.302 54.445 53.050 0.155 0.000 0.856 31 N CB -0.494 38.068 38.487 0.125 0.000 0.993 31 N HN 0.289 nan 8.380 nan 0.000 0.426 32 P HA -0.153 nan 4.420 nan 0.000 0.216 32 P C 0.991 178.300 177.300 0.016 0.000 1.150 32 P CA 0.920 63.988 63.100 -0.054 0.000 0.837 32 P CB -0.023 31.521 31.700 -0.260 0.000 0.786 33 F N -1.156 118.767 119.950 -0.044 0.000 2.069 33 F HA -0.245 4.282 4.527 0.000 0.000 0.298 33 F C 2.194 177.944 175.800 -0.082 0.000 1.113 33 F CA 1.597 59.554 58.000 -0.072 0.000 1.214 33 F CB -0.861 38.097 39.000 -0.069 0.000 0.978 33 F HN -0.164 nan 8.300 nan 0.000 0.474 34 Y N -0.434 119.949 120.300 0.139 0.000 2.207 34 Y HA -0.262 4.288 4.550 0.000 0.000 0.287 34 Y C 2.997 178.851 175.900 -0.077 0.000 1.156 34 Y CA 1.796 59.903 58.100 0.013 0.000 1.182 34 Y CB -1.088 37.365 38.460 -0.010 0.000 0.979 34 Y HN 0.171 nan 8.280 nan 0.000 0.521 35 S N -0.015 115.730 115.700 0.073 0.000 2.356 35 S HA -0.072 4.398 4.470 0.000 0.000 0.223 35 S C 1.445 175.998 174.600 -0.079 0.000 1.032 35 S CA 0.468 58.668 58.200 -0.001 0.000 1.005 35 S CB -0.696 62.503 63.200 -0.002 0.000 0.867 35 S HN 0.347 nan 8.310 nan 0.000 0.449 39 K N 0.291 120.661 120.400 -0.050 0.000 2.097 39 K HA -0.178 4.142 4.320 0.000 0.000 0.206 39 K C 1.759 178.320 176.600 -0.064 0.000 1.049 39 K CA 1.805 58.063 56.287 -0.049 0.000 0.933 39 K CB -0.224 32.248 32.500 -0.047 0.000 0.717 39 K HN 0.274 nan 8.250 nan 0.000 0.442 40 H N -0.298 118.669 119.070 -0.171 0.000 2.415 40 H HA 0.029 4.585 4.556 0.000 0.000 0.297 40 H C 0.729 175.956 175.328 -0.168 0.000 1.048 40 H CA 1.458 57.376 56.048 -0.218 0.000 1.365 40 H CB 0.162 29.726 29.762 -0.329 0.000 1.421 40 H HN 0.422 nan 8.280 nan 0.000 0.533 41 G N -1.402 107.389 108.800 -0.015 0.000 2.855 41 G HA2 -0.042 3.918 3.960 0.000 0.000 0.352 41 G HA3 -0.042 3.918 3.960 0.000 0.000 0.352 41 G C 0.847 175.769 174.900 0.036 0.000 1.415 41 G CA 0.396 45.482 45.100 -0.023 0.000 0.871 41 G HN 1.110 nan 8.290 nan 0.000 0.543 42 G N -1.805 106.997 108.800 0.003 0.000 2.217 42 G HA2 -0.130 3.830 3.960 0.000 0.000 0.246 42 G HA3 -0.130 3.830 3.960 0.000 0.000 0.246 42 G C 0.401 175.291 174.900 -0.016 0.000 0.990 42 G CA 0.804 45.909 45.100 0.009 0.000 0.627 42 G HN 1.606 nan 8.290 nan 0.000 0.522 43 I N 1.043 121.590 120.570 -0.038 0.000 2.406 43 I HA 0.394 4.564 4.170 0.000 0.000 0.290 43 I C 0.591 176.668 176.117 -0.066 0.000 0.999 43 I CA -0.916 60.341 61.300 -0.071 0.000 1.124 43 I CB 1.758 39.698 38.000 -0.100 0.000 1.289 43 I HN 0.077 nan 8.210 nan 0.000 0.441 44 R N 5.819 126.262 120.500 -0.096 0.000 2.248 44 R HA 0.187 4.527 4.340 0.000 0.000 0.328 44 R C -0.527 175.670 176.300 -0.171 0.000 1.067 44 R CA -0.356 55.685 56.100 -0.098 0.000 0.924 44 R CB 0.440 30.674 30.300 -0.110 0.000 1.013 44 R HN 0.620 nan 8.270 nan 0.000 0.454 45 H N 6.668 125.631 119.070 -0.179 0.000 2.517 45 H HA 0.185 4.741 4.556 0.000 0.000 0.317 45 H C -0.535 174.619 175.328 -0.289 0.000 1.080 45 H CA -0.569 55.354 56.048 -0.209 0.000 1.301 45 H CB 0.825 30.553 29.762 -0.057 0.000 1.425 45 H HN 0.437 nan 8.280 nan 0.000 0.471 46 I N 6.785 126.805 120.570 -0.916 0.000 2.321 46 I HA 0.030 4.200 4.170 0.000 0.000 0.291 46 I C 0.149 175.815 176.117 -0.753 0.000 0.998 46 I CA -0.872 59.843 61.300 -0.975 0.000 1.227 46 I CB 1.014 38.624 38.000 -0.649 0.000 1.368 46 I HN 0.413 nan 8.210 nan 0.000 0.466 47 L N 6.910 127.969 121.223 -0.273 0.000 2.315 47 L HA 0.525 4.865 4.340 0.000 0.000 0.283 47 L C 0.499 177.458 176.870 0.148 0.000 1.089 47 L CA 0.184 55.120 54.840 0.160 0.000 0.833 47 L CB 0.547 42.864 42.059 0.430 0.000 1.170 47 L HN 0.741 nan 8.230 nan 0.000 0.442 48 A N 5.524 128.404 122.820 0.100 0.000 2.272 48 A HA 0.566 4.887 4.320 0.000 0.000 0.275 48 A C 0.726 178.377 177.584 0.112 0.000 1.096 48 A CA -0.373 51.721 52.037 0.095 0.000 0.822 48 A CB 0.415 19.451 19.000 0.059 0.000 1.088 48 A HN 0.826 nan 8.150 nan 0.000 0.495 49 R N -0.885 119.675 120.500 0.100 0.000 2.577 49 R HA 0.242 4.582 4.340 0.000 0.000 0.344 49 R C -0.648 175.715 176.300 0.105 0.000 1.037 49 R CA 0.163 56.313 56.100 0.084 0.000 1.102 49 R CB 0.099 30.444 30.300 0.076 0.000 1.313 49 R HN 0.859 nan 8.270 nan 0.000 0.561 50 H N -1.748 117.323 119.070 0.001 0.000 3.140 50 H HA 0.061 4.617 4.556 0.000 0.000 0.336 50 H C 0.587 175.898 175.328 -0.028 0.000 1.142 50 H CA -0.680 55.360 56.048 -0.014 0.000 1.308 50 H CB 1.343 31.093 29.762 -0.020 0.000 1.970 50 H HN -0.189 nan 8.280 nan 0.000 0.521 51 V N 3.340 123.413 119.914 0.265 0.000 2.332 51 V HA -0.233 3.887 4.120 0.000 0.000 0.248 51 V C 2.219 178.343 176.094 0.050 0.000 1.055 51 V CA 2.452 64.836 62.300 0.139 0.000 1.038 51 V CB -0.391 31.486 31.823 0.090 0.000 0.651 51 V HN 0.817 nan 8.190 nan 0.000 0.450 52 E N 0.227 120.464 120.200 0.060 0.000 2.118 52 E HA -0.221 4.129 4.350 0.000 0.000 0.195 52 E C 2.269 178.646 176.600 -0.371 0.000 0.992 52 E CA 1.468 57.697 56.400 -0.285 0.000 0.804 52 E CB -0.434 29.015 29.700 -0.419 0.000 0.741 52 E HN 0.608 nan 8.360 nan 0.000 0.458 53 G N 0.703 109.395 108.800 -0.180 0.000 2.421 53 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 53 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 53 G C 1.663 176.454 174.900 -0.182 0.000 1.171 53 G CA 1.035 46.055 45.100 -0.134 0.000 0.775 53 G HN 0.422 nan 8.290 nan 0.000 0.543 54 A N 0.723 123.475 122.820 -0.115 0.000 1.933 54 A HA -0.004 4.316 4.320 0.000 0.000 0.218 54 A C 2.711 180.190 177.584 -0.175 0.000 1.175 54 A CA 2.298 54.276 52.037 -0.099 0.000 0.628 54 A CB -0.603 18.407 19.000 0.016 0.000 0.814 54 A HN 0.323 nan 8.150 nan 0.000 0.444 55 S N -0.577 114.995 115.700 -0.214 0.000 2.356 55 S HA -0.065 4.405 4.470 0.000 0.000 0.223 55 S C 1.103 175.567 174.600 -0.227 0.000 1.032 55 S CA 0.721 58.783 58.200 -0.230 0.000 1.005 55 S CB -0.442 62.559 63.200 -0.332 0.000 0.867 55 S HN 0.712 nan 8.310 nan 0.000 0.449 59 E N 0.504 120.664 120.200 -0.068 0.000 2.051 59 E HA -0.112 4.238 4.350 0.000 0.000 0.192 59 E C 2.034 178.624 176.600 -0.016 0.000 0.991 59 E CA 1.197 57.617 56.400 0.032 0.000 0.799 59 E CB -0.214 29.584 29.700 0.164 0.000 0.748 59 E HN 0.592 nan 8.360 nan 0.000 0.449 60 G N 0.391 109.061 108.800 -0.216 0.000 2.418 60 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 60 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 60 G C 1.401 176.242 174.900 -0.097 0.000 1.158 60 G CA 0.836 45.790 45.100 -0.243 0.000 0.771 60 G HN 0.289 nan 8.290 nan 0.000 0.545 61 Y N 1.716 121.923 120.300 -0.154 0.000 2.165 61 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 61 Y C 3.124 179.033 175.900 0.014 0.000 1.155 61 Y CA 2.286 60.379 58.100 -0.012 0.000 1.164 61 Y CB -0.249 38.308 38.460 0.162 0.000 0.978 61 Y HN 0.205 nan 8.280 nan 0.000 0.513 62 T N 0.303 114.981 114.554 0.207 0.000 2.674 62 T HA -0.166 4.184 4.350 0.000 0.000 0.265 62 T C 1.775 176.497 174.700 0.037 0.000 1.039 62 T CA 1.833 64.016 62.100 0.137 0.000 1.150 62 T CB -0.220 68.727 68.868 0.131 0.000 0.864 62 T HN 0.311 nan 8.240 nan 0.000 0.427 63 R N 0.978 121.496 120.500 0.029 0.000 2.237 63 R HA 0.150 4.490 4.340 0.000 0.000 0.219 63 R C 2.619 178.905 176.300 -0.022 0.000 1.080 63 R CA 0.809 56.922 56.100 0.021 0.000 0.995 63 R CB -0.302 30.034 30.300 0.060 0.000 0.875 63 R HN 0.330 nan 8.270 nan 0.000 0.462 64 A N 0.368 123.140 122.820 -0.081 0.000 1.898 64 A HA -0.037 4.283 4.320 0.000 0.000 0.216 64 A C 0.765 178.296 177.584 -0.088 0.000 1.181 64 A CA 1.237 53.204 52.037 -0.117 0.000 0.620 64 A CB 0.209 19.090 19.000 -0.198 0.000 0.819 64 A HN 0.211 nan 8.150 nan 0.000 0.442 65 T N -2.616 111.881 114.554 -0.095 0.000 2.956 65 T HA 0.541 4.891 4.350 0.000 0.000 0.312 65 T C 0.929 175.610 174.700 -0.030 0.000 1.151 65 T CA -0.158 61.904 62.100 -0.064 0.000 1.024 65 T CB 1.790 70.599 68.868 -0.098 0.000 1.140 65 T HN 0.412 nan 8.240 nan 0.000 0.473 66 A N 1.854 124.671 122.820 -0.006 0.000 1.892 66 A HA 0.034 4.354 4.320 0.000 0.000 0.218 66 A C 2.179 179.778 177.584 0.025 0.000 1.188 66 A CA 2.262 54.305 52.037 0.011 0.000 0.631 66 A CB -1.176 17.831 19.000 0.012 0.000 0.822 66 A HN 0.996 nan 8.150 nan 0.000 0.447 67 G N -0.948 107.869 108.800 0.029 0.000 2.985 67 G HA2 0.095 4.055 3.960 0.000 0.000 0.209 67 G HA3 0.095 4.055 3.960 0.000 0.000 0.209 67 G C 0.220 175.174 174.900 0.090 0.000 1.165 67 G CA -0.230 44.904 45.100 0.057 0.000 0.776 67 G HN 0.428 nan 8.290 nan 0.000 0.541 68 N N 0.933 119.676 118.700 0.073 0.000 2.513 68 N HA 0.238 4.978 4.740 0.000 0.000 0.268 68 N C -0.343 175.296 175.510 0.215 0.000 1.180 68 N CA 0.147 53.280 53.050 0.138 0.000 0.948 68 N CB 1.309 39.783 38.487 -0.022 0.000 1.083 68 N HN -0.067 nan 8.380 nan 0.000 0.455 69 I N 1.306 122.063 120.570 0.311 0.000 2.466 69 I HA 0.258 4.428 4.170 0.000 0.000 0.279 69 I C 0.852 177.119 176.117 0.250 0.000 1.033 69 I CA -0.658 60.793 61.300 0.251 0.000 1.123 69 I CB 0.855 39.003 38.000 0.247 0.000 1.237 69 I HN 0.391 nan 8.210 nan 0.000 0.460 70 G N 5.604 114.561 108.800 0.262 0.000 2.398 70 G HA2 0.399 4.359 3.960 0.000 0.000 0.246 70 G HA3 0.399 4.359 3.960 0.000 0.000 0.246 70 G C -0.332 174.592 174.900 0.040 0.000 1.289 70 G CA -0.084 45.097 45.100 0.136 0.000 0.869 70 G HN 0.343 nan 8.290 nan 0.000 0.543 71 V N 1.786 121.689 119.914 -0.019 0.000 2.495 71 V HA 0.441 4.561 4.120 0.000 0.000 0.298 71 V C -0.177 175.930 176.094 0.022 0.000 1.031 71 V CA -0.876 61.405 62.300 -0.030 0.000 0.871 71 V CB 1.591 33.370 31.823 -0.074 0.000 0.988 71 V HN 0.916 nan 8.190 nan 0.000 0.432 72 C N 7.204 126.500 119.300 -0.008 0.000 2.340 72 C HA 0.804 5.264 4.460 0.000 0.000 0.323 72 C C -0.892 174.072 174.990 -0.043 0.000 1.260 72 C CA -0.490 58.532 59.018 0.007 0.000 1.464 72 C CB 0.097 27.831 27.740 -0.011 0.000 2.156 72 C HN 0.764 nan 8.230 nan 0.000 0.476 73 L N 5.678 126.901 121.223 -0.001 0.000 2.341 73 L HA 0.918 5.258 4.340 0.000 0.000 0.278 73 L C 0.582 177.497 176.870 0.074 0.000 1.005 73 L CA 0.536 55.362 54.840 -0.024 0.000 0.818 73 L CB 1.746 43.803 42.059 -0.003 0.000 1.259 73 L HN 0.968 nan 8.230 nan 0.000 0.418 74 G N 0.488 109.303 108.800 0.025 0.000 2.682 74 G HA2 0.526 4.486 3.960 0.000 0.000 0.290 74 G HA3 0.526 4.486 3.960 0.000 0.000 0.290 74 G C -1.034 173.882 174.900 0.028 0.000 1.425 74 G CA -0.300 44.827 45.100 0.045 0.000 0.807 74 G HN 0.471 nan 8.290 nan 0.000 0.482 75 T N -0.863 113.703 114.554 0.020 0.000 2.865 75 T HA 0.570 4.920 4.350 0.000 0.000 0.302 75 T C 1.543 176.239 174.700 -0.006 0.000 1.078 75 T CA 0.562 62.672 62.100 0.017 0.000 0.942 75 T CB 0.297 69.174 68.868 0.014 0.000 1.387 75 T HN 1.213 nan 8.240 nan 0.000 0.557 76 S N -0.868 114.827 115.700 -0.009 0.000 2.640 76 S HA 0.586 5.056 4.470 0.000 0.000 0.262 76 S C 1.271 175.827 174.600 -0.074 0.000 1.232 76 S CA 0.076 58.254 58.200 -0.035 0.000 0.988 76 S CB -0.095 63.088 63.200 -0.030 0.000 1.034 76 S HN 1.631 nan 8.310 nan 0.000 0.569 77 G N 1.282 110.026 108.800 -0.093 0.000 2.602 77 G HA2 -0.268 3.692 3.960 0.000 0.000 0.310 77 G HA3 -0.268 3.692 3.960 0.000 0.000 0.310 77 G C -1.330 173.514 174.900 -0.092 0.000 1.183 77 G CA 0.250 45.275 45.100 -0.124 0.000 0.979 77 G HN 0.770 nan 8.290 nan 0.000 0.545 78 P HA 0.141 nan 4.420 nan 0.000 0.229 78 P C 1.797 179.073 177.300 -0.040 0.000 1.160 78 P CA 2.322 65.382 63.100 -0.067 0.000 0.777 78 P CB -0.303 31.351 31.700 -0.077 0.000 0.814 79 A N 0.936 123.731 122.820 -0.041 0.000 1.877 79 A HA -0.040 4.280 4.320 0.000 0.000 0.216 79 A C 2.584 180.158 177.584 -0.015 0.000 1.186 79 A CA 1.978 54.003 52.037 -0.020 0.000 0.620 79 A CB -1.897 17.093 19.000 -0.017 0.000 0.822 79 A HN 0.286 nan 8.150 nan 0.000 0.443 80 G N -0.564 108.220 108.800 -0.027 0.000 2.408 80 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 80 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 80 G C 1.674 176.564 174.900 -0.016 0.000 1.150 80 G CA 1.917 47.002 45.100 -0.025 0.000 0.776 80 G HN 0.693 nan 8.290 nan 0.000 0.542 81 T N -1.549 112.996 114.554 -0.016 0.000 3.035 81 T HA 0.065 4.415 4.350 0.000 0.000 0.268 81 T C 0.730 175.438 174.700 0.014 0.000 1.109 81 T CA 0.588 62.685 62.100 -0.005 0.000 1.119 81 T CB 0.028 68.888 68.868 -0.013 0.000 0.900 81 T HN 0.076 nan 8.240 nan 0.000 0.503 85 T N 2.152 116.791 114.554 0.142 0.000 2.759 85 T HA -0.084 4.266 4.350 0.000 0.000 0.269 85 T C 1.900 176.772 174.700 0.287 0.000 1.042 85 T CA 2.210 64.456 62.100 0.243 0.000 1.140 85 T CB -0.055 68.959 68.868 0.244 0.000 0.864 85 T HN 0.438 nan 8.240 nan 0.000 0.455 86 A N 0.905 123.861 122.820 0.227 0.000 1.897 86 A HA 0.133 4.453 4.320 0.000 0.000 0.215 86 A C 2.280 179.961 177.584 0.162 0.000 1.181 86 A CA 0.858 53.049 52.037 0.256 0.000 0.620 86 A CB -0.707 18.344 19.000 0.085 0.000 0.821 86 A HN 0.455 nan 8.150 nan 0.000 0.443 87 L N -1.572 119.724 121.223 0.121 0.000 2.042 87 L HA -0.226 4.114 4.340 0.000 0.000 0.210 87 L C 2.622 179.581 176.870 0.148 0.000 1.076 87 L CA 1.854 56.755 54.840 0.102 0.000 0.749 87 L CB -0.696 41.409 42.059 0.077 0.000 0.893 87 L HN 0.609 nan 8.230 nan 0.000 0.432 88 Y N 0.329 120.654 120.300 0.042 0.000 2.114 88 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 88 Y C 2.934 178.846 175.900 0.020 0.000 1.143 88 Y CA 1.475 59.591 58.100 0.027 0.000 1.135 88 Y CB -0.803 37.673 38.460 0.026 0.000 0.980 88 Y HN 0.116 nan 8.280 nan 0.000 0.499 89 S N 0.108 115.675 115.700 -0.221 0.000 2.359 89 S HA -0.227 4.243 4.470 0.000 0.000 0.224 89 S C 2.281 176.780 174.600 -0.169 0.000 1.035 89 S CA 1.763 59.761 58.200 -0.337 0.000 1.018 89 S CB -0.945 62.172 63.200 -0.139 0.000 0.876 89 S HN 0.667 nan 8.310 nan 0.000 0.448 90 A N 0.548 123.357 122.820 -0.018 0.000 1.873 90 A HA 0.018 4.338 4.320 0.000 0.000 0.215 90 A C 2.453 180.033 177.584 -0.006 0.000 1.186 90 A CA 1.945 53.991 52.037 0.015 0.000 0.616 90 A CB -1.239 17.794 19.000 0.055 0.000 0.823 90 A HN 0.563 nan 8.150 nan 0.000 0.442 91 S N -0.025 115.682 115.700 0.012 0.000 2.359 91 S HA -0.151 4.319 4.470 0.000 0.000 0.223 91 S C 2.341 176.941 174.600 -0.000 0.000 1.039 91 S CA 1.477 59.694 58.200 0.029 0.000 1.042 91 S CB -0.589 62.664 63.200 0.089 0.000 0.915 91 S HN 0.830 nan 8.310 nan 0.000 0.439 92 A N 1.472 124.260 122.820 -0.052 0.000 1.940 92 A HA -0.154 4.166 4.320 0.000 0.000 0.219 92 A C 1.435 178.965 177.584 -0.090 0.000 1.176 92 A CA 1.758 53.741 52.037 -0.090 0.000 0.631 92 A CB -0.410 18.417 19.000 -0.288 0.000 0.814 92 A HN 0.389 nan 8.150 nan 0.000 0.446 93 D N -0.538 119.802 120.400 -0.100 0.000 2.342 93 D HA 0.226 4.866 4.640 0.000 0.000 0.221 93 D C 0.149 176.427 176.300 -0.036 0.000 1.101 93 D CA 0.671 54.625 54.000 -0.077 0.000 0.837 93 D CB 0.104 40.846 40.800 -0.098 0.000 0.938 93 D HN 0.223 nan 8.370 nan 0.000 0.508 94 S N -0.009 115.678 115.700 -0.023 0.000 3.682 94 S HA -0.223 4.247 4.470 0.000 0.000 0.354 94 S C 0.244 174.844 174.600 0.000 0.000 1.034 94 S CA 0.475 58.670 58.200 -0.009 0.000 1.084 94 S CB -2.081 61.112 63.200 -0.012 0.000 0.903 94 S HN 0.563 nan 8.310 nan 0.000 0.470 95 I N -2.386 118.188 120.570 0.007 0.000 2.730 95 I HA 0.902 5.072 4.170 0.000 0.000 0.298 95 I C -2.906 173.227 176.117 0.026 0.000 1.089 95 I CA -2.686 58.627 61.300 0.022 0.000 1.041 95 I CB 2.125 40.147 38.000 0.036 0.000 1.235 95 I HN -0.200 nan 8.210 nan 0.000 0.423 96 P HA 0.556 nan 4.420 nan 0.000 0.292 96 P C -1.054 176.264 177.300 0.030 0.000 1.283 96 P CA -0.364 62.747 63.100 0.017 0.000 0.835 96 P CB 1.716 33.421 31.700 0.007 0.000 1.017 97 I N -0.078 120.498 120.570 0.010 0.000 2.934 97 I HA 0.619 4.789 4.170 0.000 0.000 0.306 97 I C -1.302 174.784 176.117 -0.052 0.000 1.110 97 I CA -1.702 59.601 61.300 0.004 0.000 1.019 97 I CB 2.314 40.327 38.000 0.022 0.000 1.227 97 I HN 0.056 nan 8.210 nan 0.000 0.434 98 L N 4.579 125.757 121.223 -0.075 0.000 2.294 98 L HA 0.545 4.885 4.340 0.000 0.000 0.283 98 L C -0.909 175.904 176.870 -0.093 0.000 1.015 98 L CA -0.066 54.698 54.840 -0.128 0.000 0.831 98 L CB 0.781 42.714 42.059 -0.209 0.000 1.217 98 L HN 0.794 nan 8.230 nan 0.000 0.420 99 C N 5.938 125.186 119.300 -0.087 0.000 2.330 99 C HA 0.596 5.056 4.460 0.000 0.000 0.344 99 C C 0.266 175.185 174.990 -0.118 0.000 1.273 99 C CA -0.735 58.231 59.018 -0.085 0.000 1.879 99 C CB -0.064 27.640 27.740 -0.059 0.000 2.376 99 C HN 0.671 nan 8.230 nan 0.000 0.534 100 I N 3.754 124.226 120.570 -0.163 0.000 2.447 100 I HA 0.402 4.572 4.170 0.000 0.000 0.287 100 I C 0.240 176.235 176.117 -0.203 0.000 1.023 100 I CA 0.122 61.283 61.300 -0.232 0.000 1.083 100 I CB 1.875 39.614 38.000 -0.435 0.000 1.245 100 I HN 0.719 nan 8.210 nan 0.000 0.434 101 T N 1.796 116.266 114.554 -0.141 0.000 2.885 101 T HA 0.695 5.045 4.350 0.000 0.000 0.285 101 T C 0.231 174.890 174.700 -0.067 0.000 1.019 101 T CA -0.767 61.280 62.100 -0.089 0.000 1.010 101 T CB 1.882 70.717 68.868 -0.055 0.000 1.022 101 T HN 0.618 nan 8.240 nan 0.000 0.466 102 G N 0.496 109.281 108.800 -0.026 0.000 2.634 102 G HA2 0.513 4.473 3.960 0.000 0.000 0.255 102 G HA3 0.513 4.473 3.960 0.000 0.000 0.255 102 G C -0.709 174.207 174.900 0.026 0.000 1.205 102 G CA -0.339 44.775 45.100 0.025 0.000 0.884 102 G HN 0.916 nan 8.290 nan 0.000 0.549 103 Q N -1.491 118.347 119.800 0.063 0.000 2.527 103 Q HA 0.563 4.903 4.340 0.000 0.000 0.280 103 Q C -0.358 175.694 176.000 0.088 0.000 0.977 103 Q CA -0.262 55.568 55.803 0.045 0.000 0.837 103 Q CB 1.295 30.044 28.738 0.018 0.000 1.454 103 Q HN 1.062 nan 8.270 nan 0.000 0.387 104 A N 3.141 125.990 122.820 0.048 0.000 2.448 104 A HA 0.584 4.905 4.320 0.000 0.000 0.239 104 A C -2.222 175.405 177.584 0.072 0.000 1.080 104 A CA -0.729 51.339 52.037 0.052 0.000 0.779 104 A CB -0.594 18.414 19.000 0.012 0.000 1.026 104 A HN 0.624 nan 8.150 nan 0.000 0.499 105 P HA 0.114 nan 4.420 nan 0.000 0.268 105 P C 0.269 177.604 177.300 0.059 0.000 1.208 105 P CA -0.028 63.128 63.100 0.094 0.000 0.777 105 P CB 0.381 32.129 31.700 0.080 0.000 0.875 106 R N 2.298 122.835 120.500 0.063 0.000 2.105 106 R HA -0.138 4.202 4.340 0.000 0.000 0.239 106 R C 2.156 178.492 176.300 0.061 0.000 1.135 106 R CA 2.004 58.137 56.100 0.055 0.000 0.967 106 R CB -1.348 28.986 30.300 0.057 0.000 0.861 106 R HN 0.506 nan 8.270 nan 0.000 0.442 107 A N 0.745 123.599 122.820 0.056 0.000 2.070 107 A HA -0.115 4.205 4.320 0.000 0.000 0.220 107 A C 1.680 179.297 177.584 0.055 0.000 1.159 107 A CA 1.243 53.313 52.037 0.055 0.000 0.656 107 A CB -0.160 18.866 19.000 0.044 0.000 0.800 107 A HN 0.217 nan 8.150 nan 0.000 0.453 108 R N -1.113 119.412 120.500 0.042 0.000 2.508 108 R HA 0.373 4.713 4.340 0.000 0.000 0.300 108 R C 0.948 177.249 176.300 0.001 0.000 0.970 108 R CA -0.196 55.921 56.100 0.029 0.000 1.102 108 R CB 0.060 30.370 30.300 0.018 0.000 1.246 108 R HN 0.417 nan 8.270 nan 0.000 0.539 109 L N -0.340 120.869 121.223 -0.023 0.000 2.265 109 L HA -0.145 4.195 4.340 0.000 0.000 0.215 109 L C 1.105 177.768 176.870 -0.344 0.000 1.117 109 L CA 1.492 56.232 54.840 -0.167 0.000 0.782 109 L CB -0.164 41.772 42.059 -0.205 0.000 0.914 109 L HN 0.319 nan 8.230 nan 0.000 0.441 110 H N -1.694 117.382 119.070 0.010 0.000 2.827 110 H HA 0.166 4.723 4.556 0.000 0.000 0.269 110 H C 0.228 175.561 175.328 0.007 0.000 1.031 110 H CA -0.311 55.741 56.048 0.007 0.000 1.202 110 H CB 0.464 30.230 29.762 0.007 0.000 1.511 110 H HN 0.030 nan 8.280 nan 0.000 0.517 111 K N 1.162 121.608 120.400 0.078 0.000 2.126 111 K HA 0.110 4.430 4.320 0.000 0.000 0.257 111 K C -0.072 176.541 176.600 0.021 0.000 1.007 111 K CA -0.173 56.143 56.287 0.047 0.000 0.928 111 K CB 1.044 33.566 32.500 0.038 0.000 1.013 111 K HN 0.322 nan 8.250 nan 0.000 0.473 112 E N 1.596 121.809 120.200 0.022 0.000 2.148 112 E HA 0.002 4.352 4.350 0.000 0.000 0.308 112 E C -0.846 175.767 176.600 0.022 0.000 1.278 112 E CA -0.099 56.308 56.400 0.011 0.000 1.368 112 E CB -0.104 29.605 29.700 0.016 0.000 1.229 112 E HN 0.318 nan 8.360 nan 0.000 0.494 113 D N 0.663 121.072 120.400 0.015 0.000 2.414 113 D HA -0.046 4.594 4.640 0.000 0.000 0.242 113 D C -0.445 175.896 176.300 0.067 0.000 1.129 113 D CA -0.180 53.846 54.000 0.044 0.000 0.885 113 D CB 0.420 41.234 40.800 0.023 0.000 1.198 113 D HN 0.126 nan 8.370 nan 0.000 0.437 114 F N 3.122 123.051 119.950 -0.035 0.000 2.580 114 F HA -0.089 4.438 4.527 0.000 0.000 0.398 114 F C 1.010 176.790 175.800 -0.033 0.000 1.023 114 F CA 0.674 58.654 58.000 -0.034 0.000 1.188 114 F CB 0.000 38.977 39.000 -0.039 0.000 1.005 114 F HN 0.553 nan 8.300 nan 0.000 0.546 115 Q N 2.366 121.754 119.800 -0.687 0.000 2.481 115 Q HA -0.232 4.108 4.340 0.000 0.000 0.272 115 Q C -0.566 175.291 176.000 -0.237 0.000 1.157 115 Q CA 0.616 56.092 55.803 -0.546 0.000 0.935 115 Q CB -1.592 26.733 28.738 -0.688 0.000 1.338 115 Q HN 0.778 nan 8.270 nan 0.000 0.494 116 A N 0.463 123.187 122.820 -0.160 0.000 2.258 116 A HA 0.713 5.033 4.320 0.000 0.000 0.316 116 A C -0.492 177.031 177.584 -0.103 0.000 1.279 116 A CA -0.281 51.694 52.037 -0.104 0.000 0.876 116 A CB 1.608 20.562 19.000 -0.076 0.000 1.170 116 A HN 0.202 nan 8.150 nan 0.000 0.520 117 V N 2.014 121.873 119.914 -0.093 0.000 2.962 117 V HA 0.467 4.587 4.120 0.000 0.000 0.313 117 V C -0.950 175.101 176.094 -0.072 0.000 1.099 117 V CA -0.638 61.615 62.300 -0.080 0.000 0.971 117 V CB 2.240 34.020 31.823 -0.073 0.000 1.028 117 V HN 0.886 nan 8.190 nan 0.000 0.430 118 D N 4.007 124.370 120.400 -0.061 0.000 2.608 118 D HA 0.081 4.721 4.640 0.000 0.000 0.224 118 D C 0.959 177.239 176.300 -0.032 0.000 1.123 118 D CA -0.002 53.969 54.000 -0.048 0.000 1.030 118 D CB 0.186 40.966 40.800 -0.033 0.000 1.093 118 D HN 0.490 nan 8.370 nan 0.000 0.497 119 I N 1.701 122.250 120.570 -0.035 0.000 2.361 119 I HA -0.160 4.010 4.170 0.000 0.000 0.251 119 I C 1.920 178.026 176.117 -0.018 0.000 1.133 119 I CA 1.298 62.582 61.300 -0.027 0.000 1.413 119 I CB -0.090 37.892 38.000 -0.031 0.000 1.073 119 I HN 0.393 nan 8.210 nan 0.000 0.424 120 E N 0.408 120.599 120.200 -0.016 0.000 2.049 120 E HA -0.290 4.060 4.350 0.000 0.000 0.198 120 E C 2.208 178.806 176.600 -0.002 0.000 1.007 120 E CA 1.602 57.998 56.400 -0.007 0.000 0.809 120 E CB -0.259 29.440 29.700 -0.001 0.000 0.749 120 E HN 0.593 nan 8.360 nan 0.000 0.450 121 A N 0.501 123.320 122.820 -0.002 0.000 1.930 121 A HA -0.110 4.210 4.320 0.000 0.000 0.217 121 A C 2.140 179.721 177.584 -0.004 0.000 1.175 121 A CA 1.109 53.146 52.037 0.000 0.000 0.627 121 A CB -0.479 18.523 19.000 0.004 0.000 0.815 121 A HN 0.324 nan 8.150 nan 0.000 0.443 122 I N -0.443 120.122 120.570 -0.008 0.000 2.315 122 I HA -0.222 3.948 4.170 0.000 0.000 0.248 122 I C 2.720 178.832 176.117 -0.008 0.000 1.117 122 I CA 1.142 62.436 61.300 -0.010 0.000 1.404 122 I CB -0.113 37.879 38.000 -0.013 0.000 1.071 122 I HN 0.339 nan 8.210 nan 0.000 0.419 123 A N -0.188 122.629 122.820 -0.004 0.000 2.132 123 A HA -0.073 4.247 4.320 0.000 0.000 0.213 123 A C 2.120 179.708 177.584 0.006 0.000 1.154 123 A CA 0.596 52.634 52.037 0.002 0.000 0.753 123 A CB -0.184 18.816 19.000 -0.000 0.000 0.826 123 A HN 0.142 nan 8.150 nan 0.000 0.469 124 K N 0.663 121.065 120.400 0.003 0.000 2.034 124 K HA -0.150 4.170 4.320 0.000 0.000 0.214 124 K C -1.074 175.531 176.600 0.008 0.000 1.051 124 K CA 2.307 58.597 56.287 0.006 0.000 0.931 124 K CB -0.976 31.526 32.500 0.004 0.000 0.715 124 K HN 0.387 nan 8.250 nan 0.000 0.446 125 P HA -0.068 nan 4.420 nan 0.000 0.230 125 P C -0.071 177.237 177.300 0.013 0.000 1.158 125 P CA 0.888 63.988 63.100 0.000 0.000 0.769 125 P CB 0.234 31.923 31.700 -0.018 0.000 0.807 126 V N -4.300 115.630 119.914 0.027 0.000 2.909 126 V HA 0.469 4.589 4.120 0.000 0.000 0.362 126 V C -0.144 175.988 176.094 0.064 0.000 1.356 126 V CA -0.365 61.975 62.300 0.067 0.000 1.195 126 V CB -0.402 31.477 31.823 0.094 0.000 1.256 126 V HN 0.069 nan 8.190 nan 0.000 0.567 127 S N -1.477 114.247 115.700 0.040 0.000 2.550 127 S HA 0.628 5.098 4.470 0.000 0.000 0.270 127 S C -0.654 173.958 174.600 0.021 0.000 1.145 127 S CA -1.000 57.217 58.200 0.028 0.000 0.852 127 S CB 2.198 65.407 63.200 0.016 0.000 1.119 127 S HN 0.318 nan 8.310 nan 0.000 0.465 131 V N 2.197 122.109 119.914 -0.004 0.000 2.808 131 V HA 0.786 4.906 4.120 0.000 0.000 0.308 131 V C -0.386 175.707 176.094 -0.002 0.000 1.099 131 V CA -0.119 62.183 62.300 0.002 0.000 0.920 131 V CB 2.390 34.219 31.823 0.009 0.000 1.014 131 V HN 1.041 nan 8.190 nan 0.000 0.425 132 T N 5.779 120.335 114.554 0.003 0.000 2.743 132 T HA 0.400 4.750 4.350 0.000 0.000 0.293 132 T C -0.187 174.519 174.700 0.011 0.000 0.945 132 T CA -0.119 61.983 62.100 0.004 0.000 1.030 132 T CB 1.025 69.896 68.868 0.004 0.000 0.912 132 T HN 0.555 nan 8.240 nan 0.000 0.483 133 V N 6.094 126.014 119.914 0.009 0.000 2.439 133 V HA 0.142 4.262 4.120 0.000 0.000 0.271 133 V C 1.459 177.564 176.094 0.019 0.000 1.040 133 V CA -0.177 62.132 62.300 0.014 0.000 1.002 133 V CB 0.542 32.371 31.823 0.009 0.000 1.000 133 V HN 0.763 nan 8.190 nan 0.000 0.477 134 R N 2.368 122.882 120.500 0.023 0.000 2.280 134 R HA 0.270 4.610 4.340 0.000 0.000 0.195 134 R C 0.204 176.520 176.300 0.027 0.000 0.935 134 R CA 0.146 56.263 56.100 0.028 0.000 1.033 134 R CB 0.476 30.794 30.300 0.031 0.000 0.964 134 R HN 0.630 nan 8.270 nan 0.000 0.489 135 E N -0.833 119.381 120.200 0.022 0.000 2.340 135 E HA 0.385 4.735 4.350 0.000 0.000 0.273 135 E C -0.023 176.584 176.600 0.012 0.000 0.891 135 E CA -0.377 56.035 56.400 0.020 0.000 0.757 135 E CB 2.059 31.773 29.700 0.023 0.000 1.231 135 E HN -0.115 nan 8.360 nan 0.000 0.439 136 A N 2.096 124.921 122.820 0.008 0.000 1.883 136 A HA -0.198 4.122 4.320 0.000 0.000 0.217 136 A C 1.926 179.502 177.584 -0.014 0.000 1.186 136 A CA 2.470 54.502 52.037 -0.007 0.000 0.624 136 A CB -0.564 18.433 19.000 -0.007 0.000 0.822 136 A HN 0.614 nan 8.150 nan 0.000 0.444 137 A N -0.806 122.017 122.820 0.005 0.000 2.125 137 A HA 0.093 4.413 4.320 0.000 0.000 0.219 137 A C 1.967 179.563 177.584 0.020 0.000 1.156 137 A CA 1.237 53.284 52.037 0.017 0.000 0.671 137 A CB -0.496 18.529 19.000 0.041 0.000 0.794 137 A HN 0.489 nan 8.150 nan 0.000 0.459 138 L N -0.844 120.389 121.223 0.017 0.000 2.492 138 L HA -0.046 4.294 4.340 0.000 0.000 0.223 138 L C 2.198 179.074 176.870 0.010 0.000 1.132 138 L CA 0.040 54.895 54.840 0.025 0.000 0.850 138 L CB -0.264 41.812 42.059 0.027 0.000 0.966 138 L HN 0.203 nan 8.230 nan 0.000 0.454 139 V N 1.217 121.119 119.914 -0.020 0.000 2.252 139 V HA -0.201 3.919 4.120 0.000 0.000 0.249 139 V C -0.021 176.044 176.094 -0.050 0.000 1.056 139 V CA 2.301 64.581 62.300 -0.033 0.000 1.022 139 V CB -1.693 30.097 31.823 -0.056 0.000 0.641 139 V HN 0.398 nan 8.190 nan 0.000 0.445 140 P HA -0.137 nan 4.420 nan 0.000 0.220 140 P C 1.373 178.704 177.300 0.051 0.000 1.148 140 P CA 1.239 64.249 63.100 -0.151 0.000 0.803 140 P CB -0.123 31.321 31.700 -0.428 0.000 0.782 141 R N -0.248 120.303 120.500 0.086 0.000 2.093 141 R HA 0.035 4.376 4.340 0.000 0.000 0.224 141 R C 2.365 178.740 176.300 0.125 0.000 1.101 141 R CA 0.617 56.801 56.100 0.141 0.000 0.979 141 R CB -1.684 28.683 30.300 0.112 0.000 0.877 141 R HN 0.162 nan 8.270 nan 0.000 0.441 142 V N 1.821 121.787 119.914 0.085 0.000 2.343 142 V HA -0.189 3.931 4.120 0.000 0.000 0.247 142 V C 2.474 178.631 176.094 0.104 0.000 1.051 142 V CA 1.434 63.780 62.300 0.076 0.000 1.036 142 V CB -0.438 31.411 31.823 0.043 0.000 0.654 142 V HN 0.170 nan 8.190 nan 0.000 0.451 143 L N -0.547 120.751 121.223 0.125 0.000 2.046 143 L HA -0.246 4.094 4.340 0.000 0.000 0.208 143 L C 2.621 179.718 176.870 0.380 0.000 1.077 143 L CA 1.914 56.881 54.840 0.211 0.000 0.747 143 L CB -0.661 41.523 42.059 0.210 0.000 0.896 143 L HN 0.381 nan 8.230 nan 0.000 0.432 144 Q N 0.009 120.016 119.800 0.345 0.000 2.077 144 Q HA -0.328 4.012 4.340 0.000 0.000 0.206 144 Q C 2.261 178.456 176.000 0.325 0.000 0.989 144 Q CA 2.246 58.297 55.803 0.413 0.000 0.853 144 Q CB -0.039 28.944 28.738 0.408 0.000 0.907 144 Q HN 0.330 nan 8.270 nan 0.000 0.418 145 Q N -0.192 119.743 119.800 0.226 0.000 2.167 145 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 145 Q C 1.710 177.831 176.000 0.201 0.000 0.970 145 Q CA 1.685 57.601 55.803 0.187 0.000 0.855 145 Q CB -0.382 28.429 28.738 0.121 0.000 0.911 145 Q HN 0.469 nan 8.270 nan 0.000 0.438 146 A N -0.612 122.296 122.820 0.147 0.000 1.902 146 A HA -0.128 4.192 4.320 0.000 0.000 0.217 146 A C 1.811 179.388 177.584 -0.011 0.000 1.181 146 A CA 1.381 53.428 52.037 0.017 0.000 0.623 146 A CB -0.885 18.053 19.000 -0.102 0.000 0.818 146 A HN 0.479 nan 8.150 nan 0.000 0.443 147 F N -0.870 119.153 119.950 0.123 0.000 2.234 147 F HA -0.107 4.420 4.527 0.000 0.000 0.299 147 F C 2.322 178.199 175.800 0.128 0.000 1.087 147 F CA 1.448 59.519 58.000 0.118 0.000 1.340 147 F CB -0.424 38.658 39.000 0.137 0.000 1.031 147 F HN 0.478 nan 8.300 nan 0.000 0.500 148 H N 0.800 120.013 119.070 0.239 0.000 2.293 148 H HA -0.074 4.482 4.556 0.000 0.000 0.300 148 H C 1.221 176.622 175.328 0.121 0.000 1.082 148 H CA 0.968 57.111 56.048 0.159 0.000 1.308 148 H CB -0.444 29.393 29.762 0.125 0.000 1.375 148 H HN 0.102 nan 8.280 nan 0.000 0.495 152 S N 0.317 115.953 115.700 -0.107 0.000 2.646 152 S HA 0.582 5.052 4.470 0.000 0.000 0.276 152 S C 0.786 175.367 174.600 -0.032 0.000 1.222 152 S CA 0.252 58.389 58.200 -0.105 0.000 1.014 152 S CB 1.523 64.548 63.200 -0.292 0.000 0.991 152 S HN 0.524 nan 8.310 nan 0.000 0.533 153 G N 2.120 110.925 108.800 0.008 0.000 2.634 153 G HA2 -0.324 3.636 3.960 0.000 0.000 0.309 153 G HA3 -0.324 3.636 3.960 0.000 0.000 0.309 153 G C -0.001 174.893 174.900 -0.010 0.000 1.265 153 G CA 0.385 45.504 45.100 0.031 0.000 0.998 153 G HN 0.798 nan 8.290 nan 0.000 0.551 154 R N 1.970 122.476 120.500 0.010 0.000 2.288 154 R HA 0.419 4.759 4.340 0.000 0.000 0.330 154 R C -2.196 174.103 176.300 -0.001 0.000 1.069 154 R CA -1.216 54.883 56.100 -0.001 0.000 0.941 154 R CB 0.452 30.756 30.300 0.007 0.000 0.998 154 R HN 0.263 nan 8.270 nan 0.000 0.452 155 P HA 0.221 nan 4.420 nan 0.000 0.271 155 P C -0.644 176.656 177.300 0.001 0.000 1.218 155 P CA -0.198 62.899 63.100 -0.005 0.000 0.780 155 P CB 1.390 33.090 31.700 -0.000 0.000 0.901 156 G N 1.331 110.130 108.800 -0.001 0.000 2.608 156 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 156 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 156 G C -3.262 171.635 174.900 -0.004 0.000 1.425 156 G CA -1.159 43.943 45.100 0.004 0.000 0.787 156 G HN 0.262 nan 8.290 nan 0.000 0.484 157 P HA 0.607 nan 4.420 nan 0.000 0.278 157 P C -0.868 176.417 177.300 -0.024 0.000 1.258 157 P CA -0.539 62.554 63.100 -0.012 0.000 0.811 157 P CB 2.223 33.929 31.700 0.010 0.000 1.063 158 V N 2.058 121.941 119.914 -0.052 0.000 2.789 158 V HA 0.404 4.524 4.120 0.000 0.000 0.311 158 V C -0.110 175.948 176.094 -0.060 0.000 1.073 158 V CA -0.829 61.437 62.300 -0.057 0.000 0.921 158 V CB 2.116 33.886 31.823 -0.089 0.000 1.009 158 V HN 0.453 nan 8.190 nan 0.000 0.426 159 L N 4.789 125.985 121.223 -0.044 0.000 2.333 159 L HA 0.782 5.122 4.340 0.000 0.000 0.280 159 L C -1.151 175.690 176.870 -0.048 0.000 1.004 159 L CA -0.383 54.428 54.840 -0.048 0.000 0.820 159 L CB 1.750 43.791 42.059 -0.032 0.000 1.247 159 L HN 0.478 nan 8.230 nan 0.000 0.416 160 V N 3.639 123.515 119.914 -0.064 0.000 2.409 160 V HA 0.354 4.474 4.120 0.000 0.000 0.291 160 V C -0.884 175.173 176.094 -0.061 0.000 1.020 160 V CA -0.520 61.748 62.300 -0.055 0.000 0.848 160 V CB 1.650 33.438 31.823 -0.059 0.000 0.990 160 V HN 0.711 nan 8.190 nan 0.000 0.430 161 D N 4.694 125.070 120.400 -0.039 0.000 2.381 161 D HA 0.512 5.152 4.640 0.000 0.000 0.235 161 D C -0.754 175.534 176.300 -0.020 0.000 1.068 161 D CA -0.180 53.800 54.000 -0.034 0.000 0.832 161 D CB 1.195 41.980 40.800 -0.025 0.000 1.101 161 D HN 0.424 nan 8.370 nan 0.000 0.515 162 L N 5.845 127.056 121.223 -0.020 0.000 2.301 162 L HA 0.429 4.769 4.340 0.000 0.000 0.278 162 L C -2.169 174.716 176.870 0.026 0.000 1.022 162 L CA -2.022 52.817 54.840 -0.001 0.000 0.854 162 L CB 1.566 43.620 42.059 -0.007 0.000 1.226 162 L HN 0.238 nan 8.230 nan 0.000 0.429 163 P HA -0.043 nan 4.420 nan 0.000 0.266 163 P C 0.611 177.978 177.300 0.111 0.000 1.195 163 P CA 0.017 63.163 63.100 0.078 0.000 0.768 163 P CB 0.551 32.290 31.700 0.064 0.000 0.838 164 F N 3.884 123.846 119.950 0.021 0.000 2.087 164 F HA -0.306 4.221 4.527 0.000 0.000 0.299 164 F C 1.929 177.746 175.800 0.028 0.000 1.100 164 F CA 2.387 60.405 58.000 0.029 0.000 1.226 164 F CB -0.204 38.813 39.000 0.028 0.000 0.983 164 F HN 0.372 nan 8.300 nan 0.000 0.479 165 D N -0.453 120.103 120.400 0.260 0.000 2.219 165 D HA -0.135 4.505 4.640 0.000 0.000 0.205 165 D C 2.151 178.474 176.300 0.039 0.000 0.970 165 D CA 1.368 55.461 54.000 0.155 0.000 0.851 165 D CB -1.067 39.827 40.800 0.155 0.000 0.943 165 D HN 0.323 nan 8.370 nan 0.000 0.488 166 V N 0.838 120.768 119.914 0.027 0.000 2.358 166 V HA -0.237 3.884 4.120 0.000 0.000 0.246 166 V C 2.754 178.825 176.094 -0.039 0.000 1.047 166 V CA 1.633 63.934 62.300 0.001 0.000 1.035 166 V CB -0.650 31.181 31.823 0.012 0.000 0.658 166 V HN 0.161 nan 8.190 nan 0.000 0.452 167 Q N 0.021 119.774 119.800 -0.078 0.000 2.050 167 Q HA -0.175 4.166 4.340 0.000 0.000 0.202 167 Q C 2.233 178.147 176.000 -0.144 0.000 0.980 167 Q CA 2.239 57.973 55.803 -0.115 0.000 0.840 167 Q CB -0.321 28.313 28.738 -0.173 0.000 0.898 167 Q HN 0.731 nan 8.270 nan 0.000 0.424 168 V N -2.462 117.337 119.914 -0.192 0.000 3.406 168 V HA 0.295 4.415 4.120 0.000 0.000 0.263 168 V C 0.828 176.883 176.094 -0.065 0.000 1.172 168 V CA 0.187 62.396 62.300 -0.152 0.000 1.140 168 V CB -0.763 30.949 31.823 -0.185 0.000 0.784 168 V HN 0.161 nan 8.190 nan 0.000 0.467 169 A N 1.145 123.939 122.820 -0.042 0.000 2.445 169 A HA 0.371 4.691 4.320 0.000 0.000 0.242 169 A C 0.440 178.016 177.584 -0.014 0.000 1.075 169 A CA -0.244 51.786 52.037 -0.012 0.000 0.777 169 A CB 0.019 19.020 19.000 0.001 0.000 1.013 169 A HN 0.516 nan 8.150 nan 0.000 0.493 170 E N 0.746 120.947 120.200 0.001 0.000 2.338 170 E HA 0.413 4.764 4.350 0.000 0.000 0.272 170 E C -0.149 176.459 176.600 0.014 0.000 1.029 170 E CA 0.161 56.566 56.400 0.007 0.000 0.872 170 E CB 1.079 30.788 29.700 0.015 0.000 1.015 170 E HN 0.609 nan 8.360 nan 0.000 0.417 171 I N -1.784 118.799 120.570 0.022 0.000 3.042 171 I HA 0.487 4.658 4.170 0.000 0.000 0.310 171 I C -0.408 175.752 176.117 0.071 0.000 1.117 171 I CA -1.161 60.163 61.300 0.040 0.000 1.003 171 I CB 2.282 40.298 38.000 0.028 0.000 1.228 171 I HN 0.223 nan 8.210 nan 0.000 0.443 172 E N 2.326 122.580 120.200 0.089 0.000 2.174 172 E HA 0.514 4.864 4.350 0.000 0.000 0.282 172 E C -2.011 174.708 176.600 0.197 0.000 0.992 172 E CA -0.539 55.923 56.400 0.104 0.000 0.803 172 E CB 1.373 31.110 29.700 0.061 0.000 1.090 172 E HN 0.534 nan 8.360 nan 0.000 0.396 173 F N 3.831 123.768 119.950 -0.022 0.000 2.605 173 F HA 0.236 4.763 4.527 0.000 0.000 0.320 173 F C -1.597 174.159 175.800 -0.072 0.000 1.159 173 F CA -0.989 56.991 58.000 -0.033 0.000 0.999 173 F CB 1.704 40.685 39.000 -0.031 0.000 1.258 173 F HN 0.331 nan 8.300 nan 0.000 0.464 174 D N 8.060 128.099 120.400 -0.601 0.000 2.443 174 D HA 0.373 5.013 4.640 0.000 0.000 0.221 174 D C -1.703 174.138 176.300 -0.764 0.000 1.097 174 D CA -2.249 51.447 54.000 -0.507 0.000 0.865 174 D CB 1.905 42.525 40.800 -0.300 0.000 1.034 174 D HN 0.281 nan 8.370 nan 0.000 0.511 175 P HA -0.051 nan 4.420 nan 0.000 0.221 175 P C 0.127 177.293 177.300 -0.223 0.000 1.150 175 P CA 0.386 63.200 63.100 -0.476 0.000 0.800 175 P CB 0.533 31.853 31.700 -0.633 0.000 0.787 179 E N 7.900 127.653 120.200 -0.745 0.000 2.216 179 E HA 0.548 4.898 4.350 0.000 0.000 0.260 179 E C -2.786 173.398 176.600 -0.694 0.000 0.880 179 E CA -2.463 53.623 56.400 -0.523 0.000 0.765 179 E CB 1.805 31.345 29.700 -0.266 0.000 1.174 179 E HN 0.299 nan 8.360 nan 0.000 0.417 180 P HA 0.005 nan 4.420 nan 0.000 0.266 180 P C -0.522 176.711 177.300 -0.113 0.000 1.195 180 P CA 0.134 63.110 63.100 -0.207 0.000 0.768 180 P CB 0.443 32.114 31.700 -0.048 0.000 0.838 181 L N 4.675 125.884 121.223 -0.023 0.000 2.452 181 L HA 0.281 4.621 4.340 0.000 0.000 0.267 181 L C -1.504 175.415 176.870 0.082 0.000 1.188 181 L CA -1.805 53.038 54.840 0.006 0.000 0.821 181 L CB -0.378 41.681 42.059 -0.000 0.000 1.102 181 L HN 0.318 nan 8.230 nan 0.000 0.470 182 P HA 0.108 nan 4.420 nan 0.000 0.271 182 P C -0.777 176.665 177.300 0.236 0.000 1.218 182 P CA -0.311 62.858 63.100 0.115 0.000 0.780 182 P CB 0.824 32.572 31.700 0.079 0.000 0.901 183 V N 3.769 123.792 119.914 0.182 0.000 2.461 183 V HA 0.038 4.158 4.120 0.000 0.000 0.275 183 V C 0.096 176.297 176.094 0.180 0.000 1.047 183 V CA -0.382 62.021 62.300 0.173 0.000 0.955 183 V CB -0.130 31.742 31.823 0.083 0.000 0.988 183 V HN 0.464 nan 8.190 nan 0.000 0.471 184 Y N 6.270 126.617 120.300 0.078 0.000 2.336 184 Y HA 0.509 5.059 4.550 0.000 0.000 0.335 184 Y C 0.115 176.020 175.900 0.009 0.000 1.046 184 Y CA -0.547 57.592 58.100 0.065 0.000 1.198 184 Y CB 0.512 39.038 38.460 0.110 0.000 1.182 184 Y HN 0.567 nan 8.280 nan 0.000 0.502 185 K N 8.340 128.320 120.400 -0.700 0.000 2.581 185 K HA 0.311 4.631 4.320 0.000 0.000 0.249 185 K C -2.850 173.365 176.600 -0.643 0.000 0.966 185 K CA -1.899 53.985 56.287 -0.672 0.000 0.811 185 K CB 2.024 34.355 32.500 -0.282 0.000 1.223 185 K HN 0.489 nan 8.250 nan 0.000 0.438 186 P HA 0.247 nan 4.420 nan 0.000 0.274 186 P C -1.223 175.981 177.300 -0.161 0.000 1.231 186 P CA -0.494 62.442 63.100 -0.274 0.000 0.790 186 P CB 1.159 32.766 31.700 -0.154 0.000 0.951 187 A N 1.382 124.148 122.820 -0.091 0.000 2.393 187 A HA 0.680 5.000 4.320 0.000 0.000 0.306 187 A C -0.157 177.401 177.584 -0.042 0.000 1.050 187 A CA -0.718 51.279 52.037 -0.065 0.000 0.724 187 A CB 1.407 20.377 19.000 -0.051 0.000 1.248 187 A HN 0.640 nan 8.150 nan 0.000 0.424 188 A N 1.363 124.158 122.820 -0.042 0.000 2.366 188 A HA 0.600 4.920 4.320 0.000 0.000 0.249 188 A C 0.870 178.443 177.584 -0.017 0.000 1.084 188 A CA 0.446 52.465 52.037 -0.030 0.000 0.794 188 A CB -0.120 18.860 19.000 -0.034 0.000 1.034 188 A HN 2.020 nan 8.150 nan 0.000 0.491 189 S N 1.065 116.760 115.700 -0.009 0.000 2.654 189 S HA 0.552 5.022 4.470 0.000 0.000 0.283 189 S C 0.354 174.956 174.600 0.004 0.000 1.180 189 S CA -0.673 57.527 58.200 -0.001 0.000 1.021 189 S CB 0.929 64.131 63.200 0.003 0.000 1.018 189 S HN 0.975 nan 8.310 nan 0.000 0.532 193 I N 2.056 122.647 120.570 0.035 0.000 2.315 193 I HA -0.158 4.012 4.170 0.000 0.000 0.248 193 I C 1.912 178.078 176.117 0.082 0.000 1.117 193 I CA 1.749 63.084 61.300 0.057 0.000 1.404 193 I CB -0.791 37.227 38.000 0.030 0.000 1.071 193 I HN 0.317 nan 8.210 nan 0.000 0.419 194 E N 0.741 120.978 120.200 0.061 0.000 2.085 194 E HA -0.289 4.061 4.350 0.000 0.000 0.194 194 E C 2.123 178.768 176.600 0.075 0.000 0.994 194 E CA 1.504 57.942 56.400 0.064 0.000 0.801 194 E CB -0.057 29.670 29.700 0.045 0.000 0.743 194 E HN 0.225 nan 8.360 nan 0.000 0.453 195 K N 0.887 121.327 120.400 0.067 0.000 2.057 195 K HA -0.127 4.193 4.320 0.000 0.000 0.207 195 K C 1.846 178.509 176.600 0.106 0.000 1.049 195 K CA 1.379 57.707 56.287 0.069 0.000 0.931 195 K CB -0.307 32.221 32.500 0.048 0.000 0.714 195 K HN 0.117 nan 8.250 nan 0.000 0.440 196 A N -0.102 122.802 122.820 0.141 0.000 1.902 196 A HA -0.102 4.218 4.320 0.000 0.000 0.217 196 A C 2.286 180.073 177.584 0.338 0.000 1.181 196 A CA 1.854 54.047 52.037 0.259 0.000 0.623 196 A CB -0.698 18.486 19.000 0.307 0.000 0.818 196 A HN 0.130 nan 8.150 nan 0.000 0.443 197 V N 0.188 120.243 119.914 0.236 0.000 2.453 197 V HA -0.131 3.989 4.120 0.000 0.000 0.247 197 V C 1.354 177.519 176.094 0.119 0.000 1.048 197 V CA 1.226 63.632 62.300 0.176 0.000 1.049 197 V CB -0.813 31.101 31.823 0.151 0.000 0.672 197 V HN 0.578 nan 8.190 nan 0.000 0.457 201 I N -0.883 119.699 120.570 0.021 0.000 2.493 201 I HA -0.121 4.049 4.170 0.000 0.000 0.254 201 I C 1.518 177.630 176.117 -0.007 0.000 1.160 201 I CA 1.705 63.003 61.300 -0.003 0.000 1.445 201 I CB -0.487 37.514 38.000 0.002 0.000 1.086 201 I HN 0.449 nan 8.210 nan 0.000 0.433 202 Q N 2.082 121.884 119.800 0.003 0.000 2.451 202 Q HA 0.343 4.683 4.340 0.000 0.000 0.206 202 Q C 0.958 176.942 176.000 -0.027 0.000 0.947 202 Q CA 0.303 56.101 55.803 -0.009 0.000 0.937 202 Q CB -0.038 28.701 28.738 0.001 0.000 1.025 202 Q HN 0.633 nan 8.270 nan 0.000 0.511 203 A N 1.371 124.173 122.820 -0.030 0.000 2.409 203 A HA 0.058 4.378 4.320 0.000 0.000 0.262 203 A C 0.548 178.060 177.584 -0.120 0.000 1.113 203 A CA -0.305 51.691 52.037 -0.069 0.000 0.790 203 A CB 0.494 19.465 19.000 -0.050 0.000 1.046 203 A HN 0.225 nan 8.150 nan 0.000 0.496 204 E N 1.279 121.377 120.200 -0.170 0.000 2.112 204 E HA -0.038 4.312 4.350 0.000 0.000 0.190 204 E C 0.276 176.629 176.600 -0.411 0.000 0.979 204 E CA 0.775 57.047 56.400 -0.214 0.000 0.814 204 E CB 0.130 29.719 29.700 -0.185 0.000 0.762 204 E HN 0.657 nan 8.360 nan 0.000 0.460 205 R N 0.910 121.038 120.500 -0.620 0.000 2.674 205 R HA 0.205 4.545 4.340 0.000 0.000 0.270 205 R C -2.621 173.157 176.300 -0.870 0.000 1.492 205 R CA -1.280 53.986 56.100 -1.391 0.000 1.624 205 R CB 1.368 30.673 30.300 -1.659 0.000 1.307 205 R HN 0.074 nan 8.270 nan 0.000 0.683 206 P HA 0.153 nan 4.420 nan 0.000 0.277 206 P C -0.314 177.115 177.300 0.214 0.000 1.240 206 P CA -0.296 62.784 63.100 -0.033 0.000 0.798 206 P CB 1.684 33.387 31.700 0.006 0.000 0.979 207 V N 0.028 120.075 119.914 0.222 0.000 2.876 207 V HA 0.577 4.697 4.120 0.000 0.000 0.312 207 V C -0.330 175.910 176.094 0.243 0.000 1.085 207 V CA -1.145 61.308 62.300 0.256 0.000 0.945 207 V CB 1.859 33.837 31.823 0.258 0.000 1.017 207 V HN 0.311 nan 8.190 nan 0.000 0.428 208 I N 3.300 124.000 120.570 0.215 0.000 2.331 208 I HA 0.434 4.604 4.170 0.000 0.000 0.292 208 I C -0.425 175.814 176.117 0.205 0.000 0.998 208 I CA -0.723 60.730 61.300 0.255 0.000 1.267 208 I CB 1.855 39.985 38.000 0.217 0.000 1.386 208 I HN 0.461 nan 8.210 nan 0.000 0.476 209 V N 6.668 126.707 119.914 0.209 0.000 2.333 209 V HA 0.447 4.568 4.120 0.000 0.000 0.274 209 V C 0.429 176.555 176.094 0.053 0.000 1.028 209 V CA -0.514 61.859 62.300 0.122 0.000 0.851 209 V CB 1.166 33.063 31.823 0.122 0.000 1.000 209 V HN 0.814 nan 8.190 nan 0.000 0.456 210 A N 4.453 127.294 122.820 0.036 0.000 2.252 210 A HA 0.802 5.122 4.320 0.000 0.000 0.309 210 A C 0.567 178.131 177.584 -0.034 0.000 1.285 210 A CA 0.062 52.111 52.037 0.021 0.000 0.900 210 A CB 0.651 19.678 19.000 0.046 0.000 1.157 210 A HN 0.900 nan 8.150 nan 0.000 0.536 211 G N 0.735 109.498 108.800 -0.062 0.000 2.552 211 G HA2 0.450 4.410 3.960 0.000 0.000 0.318 211 G HA3 0.450 4.410 3.960 0.000 0.000 0.318 211 G C 0.975 175.850 174.900 -0.042 0.000 1.240 211 G CA -0.051 44.991 45.100 -0.096 0.000 1.002 211 G HN 1.050 nan 8.290 nan 0.000 0.493 212 G N -0.773 108.002 108.800 -0.041 0.000 2.498 212 G HA2 0.059 4.019 3.960 0.000 0.000 0.219 212 G HA3 0.059 4.019 3.960 0.000 0.000 0.219 212 G C 1.592 176.485 174.900 -0.011 0.000 1.119 212 G CA 1.373 46.468 45.100 -0.008 0.000 0.766 212 G HN 0.911 nan 8.290 nan 0.000 0.552 213 G N 0.506 109.291 108.800 -0.026 0.000 2.432 213 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 213 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 213 G C 1.718 176.609 174.900 -0.016 0.000 1.135 213 G CA 1.069 46.155 45.100 -0.023 0.000 0.767 213 G HN 0.315 nan 8.290 nan 0.000 0.550 214 V N 1.173 121.081 119.914 -0.009 0.000 2.295 214 V HA -0.167 3.953 4.120 0.000 0.000 0.246 214 V C 2.770 178.867 176.094 0.005 0.000 1.049 214 V CA 1.575 63.874 62.300 -0.000 0.000 1.024 214 V CB -0.382 31.447 31.823 0.011 0.000 0.648 214 V HN 0.394 nan 8.190 nan 0.000 0.447 215 I N 0.185 120.762 120.570 0.013 0.000 2.226 215 I HA -0.224 3.946 4.170 0.000 0.000 0.245 215 I C 2.518 178.643 176.117 0.014 0.000 1.100 215 I CA 1.431 62.743 61.300 0.020 0.000 1.374 215 I CB -0.533 37.488 38.000 0.036 0.000 1.057 215 I HN 0.361 nan 8.210 nan 0.000 0.413 216 N N 1.302 120.007 118.700 0.008 0.000 2.104 216 N HA -0.145 4.596 4.740 0.000 0.000 0.190 216 N C 1.688 177.197 175.510 -0.000 0.000 1.024 216 N CA 1.734 54.787 53.050 0.005 0.000 0.853 216 N CB -0.021 38.465 38.487 -0.003 0.000 1.008 216 N HN 0.348 nan 8.380 nan 0.000 0.424 217 A N -0.179 122.637 122.820 -0.007 0.000 2.208 217 A HA 0.006 4.327 4.320 0.000 0.000 0.209 217 A C 0.345 177.926 177.584 -0.005 0.000 1.161 217 A CA 0.577 52.606 52.037 -0.013 0.000 0.782 217 A CB -0.037 18.949 19.000 -0.022 0.000 0.816 217 A HN 0.337 nan 8.150 nan 0.000 0.477 218 D N -2.616 117.784 120.400 0.002 0.000 2.716 218 D HA -0.170 4.470 4.640 0.000 0.000 0.239 218 D C 0.289 176.591 176.300 0.003 0.000 1.125 218 D CA 0.974 54.977 54.000 0.005 0.000 0.681 218 D CB -1.398 39.406 40.800 0.006 0.000 1.070 218 D HN 0.595 nan 8.370 nan 0.000 0.432 219 A N -0.518 122.304 122.820 0.003 0.000 2.676 219 A HA 0.706 5.026 4.320 0.000 0.000 0.297 219 A C 1.805 179.395 177.584 0.010 0.000 1.132 219 A CA 0.759 52.798 52.037 0.003 0.000 0.972 219 A CB 0.253 19.250 19.000 -0.005 0.000 1.197 219 A HN 0.457 nan 8.150 nan 0.000 0.524 220 A N 0.237 123.063 122.820 0.010 0.000 1.898 220 A HA 0.194 4.515 4.320 0.000 0.000 0.216 220 A C 2.378 179.970 177.584 0.013 0.000 1.181 220 A CA 1.883 53.926 52.037 0.011 0.000 0.620 220 A CB -0.727 18.276 19.000 0.004 0.000 0.819 220 A HN 1.199 nan 8.150 nan 0.000 0.442 221 A N -0.272 122.556 122.820 0.014 0.000 1.902 221 A HA -0.064 4.256 4.320 0.000 0.000 0.217 221 A C 2.169 179.772 177.584 0.032 0.000 1.181 221 A CA 1.565 53.614 52.037 0.021 0.000 0.623 221 A CB -0.625 18.387 19.000 0.020 0.000 0.818 221 A HN 0.467 nan 8.150 nan 0.000 0.443 222 L N -1.171 120.071 121.223 0.032 0.000 2.093 222 L HA -0.137 4.203 4.340 0.000 0.000 0.208 222 L C 2.546 179.461 176.870 0.075 0.000 1.085 222 L CA 1.070 55.938 54.840 0.045 0.000 0.755 222 L CB -0.412 41.661 42.059 0.024 0.000 0.904 222 L HN 0.498 nan 8.230 nan 0.000 0.435 223 L N -0.356 120.902 121.223 0.060 0.000 2.017 223 L HA -0.259 4.081 4.340 0.000 0.000 0.208 223 L C 2.669 179.593 176.870 0.090 0.000 1.073 223 L CA 1.691 56.586 54.840 0.092 0.000 0.745 223 L CB -0.422 41.672 42.059 0.059 0.000 0.894 223 L HN 0.264 nan 8.230 nan 0.000 0.432 224 Q N -0.825 118.988 119.800 0.021 0.000 2.077 224 Q HA -0.327 4.013 4.340 0.000 0.000 0.206 224 Q C 2.338 178.341 176.000 0.005 0.000 0.989 224 Q CA 2.325 58.101 55.803 -0.046 0.000 0.853 224 Q CB -0.272 28.433 28.738 -0.054 0.000 0.907 224 Q HN 0.690 nan 8.270 nan 0.000 0.418 225 Q N -0.746 119.087 119.800 0.055 0.000 2.084 225 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 225 Q C 1.883 177.937 176.000 0.090 0.000 0.978 225 Q CA 1.572 57.417 55.803 0.070 0.000 0.844 225 Q CB -0.205 28.579 28.738 0.076 0.000 0.898 225 Q HN 0.475 nan 8.270 nan 0.000 0.426 226 F N 0.563 120.499 119.950 -0.022 0.000 2.134 226 F HA -0.113 4.414 4.527 0.000 0.000 0.299 226 F C 1.976 177.746 175.800 -0.051 0.000 1.097 226 F CA 1.408 59.386 58.000 -0.036 0.000 1.264 226 F CB -0.551 38.425 39.000 -0.040 0.000 1.001 226 F HN 0.123 nan 8.300 nan 0.000 0.479 227 A N 0.064 122.815 122.820 -0.116 0.000 1.902 227 A HA -0.196 4.125 4.320 0.000 0.000 0.217 227 A C 2.144 179.626 177.584 -0.169 0.000 1.181 227 A CA 1.855 53.772 52.037 -0.201 0.000 0.623 227 A CB -0.916 18.029 19.000 -0.091 0.000 0.818 227 A HN 0.537 nan 8.150 nan 0.000 0.443 228 E N -0.248 119.906 120.200 -0.078 0.000 2.051 228 E HA -0.161 4.189 4.350 0.000 0.000 0.192 228 E C 1.952 178.513 176.600 -0.065 0.000 0.991 228 E CA 1.264 57.656 56.400 -0.013 0.000 0.799 228 E CB -0.294 29.439 29.700 0.054 0.000 0.748 228 E HN 0.615 nan 8.360 nan 0.000 0.449 229 L N 0.515 121.676 121.223 -0.104 0.000 2.083 229 L HA -0.154 4.186 4.340 0.000 0.000 0.209 229 L C 2.640 179.405 176.870 -0.175 0.000 1.083 229 L CA 1.577 56.350 54.840 -0.112 0.000 0.752 229 L CB -0.475 41.535 42.059 -0.082 0.000 0.899 229 L HN 0.320 nan 8.230 nan 0.000 0.433 230 T N -5.730 108.635 114.554 -0.316 0.000 3.065 230 T HA 0.037 4.387 4.350 0.000 0.000 0.252 230 T C 1.093 175.679 174.700 -0.188 0.000 1.099 230 T CA 0.481 62.391 62.100 -0.317 0.000 1.063 230 T CB 0.372 68.899 68.868 -0.568 0.000 0.948 230 T HN 0.178 nan 8.240 nan 0.000 0.506 231 S N 0.015 115.629 115.700 -0.143 0.000 3.749 231 S HA -0.126 4.344 4.470 0.000 0.000 0.348 231 S C -0.097 174.485 174.600 -0.030 0.000 1.045 231 S CA 0.313 58.477 58.200 -0.060 0.000 1.051 231 S CB -2.003 61.180 63.200 -0.028 0.000 0.898 231 S HN 0.566 nan 8.310 nan 0.000 0.472 232 V N 2.945 122.817 119.914 -0.071 0.000 2.384 232 V HA 0.458 4.578 4.120 0.000 0.000 0.287 232 V C -1.884 174.224 176.094 0.024 0.000 1.020 232 V CA -1.802 60.498 62.300 -0.000 0.000 0.850 232 V CB 1.625 33.403 31.823 -0.074 0.000 0.987 232 V HN 0.254 nan 8.190 nan 0.000 0.436 233 P HA 0.102 nan 4.420 nan 0.000 0.267 233 P C -0.671 176.667 177.300 0.063 0.000 1.200 233 P CA 0.125 63.244 63.100 0.032 0.000 0.772 233 P CB 0.532 32.219 31.700 -0.021 0.000 0.855 234 V N 4.696 124.632 119.914 0.036 0.000 2.459 234 V HA 0.365 4.485 4.120 0.000 0.000 0.295 234 V C 0.344 176.474 176.094 0.059 0.000 1.029 234 V CA -0.428 61.903 62.300 0.052 0.000 0.874 234 V CB 1.404 33.236 31.823 0.014 0.000 0.985 234 V HN 0.377 nan 8.190 nan 0.000 0.438 235 I N 7.481 128.100 120.570 0.082 0.000 2.359 235 I HA 0.346 4.516 4.170 0.000 0.000 0.284 235 I C -2.350 173.800 176.117 0.055 0.000 1.018 235 I CA -1.857 59.487 61.300 0.074 0.000 1.173 235 I CB 2.195 40.264 38.000 0.114 0.000 1.326 235 I HN 0.410 nan 8.210 nan 0.000 0.462 236 P HA 0.159 nan 4.420 nan 0.000 0.279 236 P C -0.079 177.187 177.300 -0.055 0.000 1.239 236 P CA -0.118 62.981 63.100 -0.001 0.000 0.789 236 P CB 0.917 32.642 31.700 0.042 0.000 0.933 237 T N 2.543 117.047 114.554 -0.084 0.000 2.748 237 T HA 0.098 4.448 4.350 0.000 0.000 0.304 237 T C 0.961 175.597 174.700 -0.106 0.000 1.041 237 T CA -0.146 61.869 62.100 -0.142 0.000 1.033 237 T CB 0.080 68.800 68.868 -0.245 0.000 0.995 237 T HN 0.283 nan 8.240 nan 0.000 0.536 241 W N 2.275 123.542 121.300 -0.055 0.000 2.443 241 W HA 0.406 5.066 4.660 0.000 0.000 0.335 241 W C 1.200 177.701 176.519 -0.031 0.000 1.382 241 W CA 1.547 58.834 57.345 -0.097 0.000 1.305 241 W CB -0.005 29.305 29.460 -0.250 0.000 1.283 241 W HN 1.000 nan 8.180 nan 0.000 0.567 242 G N 2.688 111.569 108.800 0.134 0.000 2.238 242 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 242 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 242 G C 1.126 176.023 174.900 -0.005 0.000 0.996 242 G CA 0.236 45.303 45.100 -0.054 0.000 0.632 242 G HN 1.222 nan 8.290 nan 0.000 0.503 243 C N -0.031 119.293 119.300 0.040 0.000 2.456 243 C HA 0.705 5.165 4.460 0.000 0.000 0.279 243 C C 1.171 176.163 174.990 0.003 0.000 1.427 243 C CA 0.192 59.223 59.018 0.021 0.000 1.778 243 C CB -0.810 26.950 27.740 0.033 0.000 1.842 243 C HN 0.639 nan 8.230 nan 0.000 0.531 244 I N 1.136 121.708 120.570 0.003 0.000 2.582 244 I HA 0.499 4.669 4.170 0.000 0.000 0.292 244 I C -2.617 173.503 176.117 0.005 0.000 1.066 244 I CA -2.591 58.688 61.300 -0.036 0.000 1.053 244 I CB 2.310 40.244 38.000 -0.111 0.000 1.241 244 I HN -0.139 nan 8.210 nan 0.000 0.421 245 P HA 0.160 nan 4.420 nan 0.000 0.269 245 P C -0.411 176.926 177.300 0.063 0.000 1.209 245 P CA -0.019 63.130 63.100 0.082 0.000 0.776 245 P CB 0.623 32.448 31.700 0.208 0.000 0.876 246 D N 0.898 121.224 120.400 -0.123 0.000 2.218 246 D HA -0.152 4.488 4.640 0.000 0.000 0.204 246 D C 1.029 177.305 176.300 -0.040 0.000 0.976 246 D CA 1.315 55.233 54.000 -0.136 0.000 0.853 246 D CB -0.276 40.290 40.800 -0.390 0.000 0.939 246 D HN 0.519 nan 8.370 nan 0.000 0.481 247 D N -1.202 119.276 120.400 0.131 0.000 2.340 247 D HA -0.117 4.523 4.640 0.000 0.000 0.220 247 D C 0.724 177.074 176.300 0.082 0.000 1.039 247 D CA -0.122 53.943 54.000 0.108 0.000 0.866 247 D CB -0.703 40.200 40.800 0.172 0.000 0.913 247 D HN 0.218 nan 8.370 nan 0.000 0.523 248 H N 1.757 120.842 119.070 0.025 0.000 2.790 248 H HA -0.018 4.538 4.556 0.000 0.000 0.358 248 H C 1.223 176.536 175.328 -0.025 0.000 1.103 248 H CA 0.829 56.881 56.048 0.007 0.000 1.426 248 H CB 1.240 31.010 29.762 0.014 0.000 1.424 248 H HN 0.264 nan 8.280 nan 0.000 0.599 249 E N 3.957 124.111 120.200 -0.077 0.000 2.204 249 E HA -0.047 4.303 4.350 0.000 0.000 0.194 249 E C 0.361 177.007 176.600 0.076 0.000 0.989 249 E CA 0.622 57.008 56.400 -0.024 0.000 0.824 249 E CB 0.350 29.991 29.700 -0.098 0.000 0.756 249 E HN 0.365 nan 8.360 nan 0.000 0.477 256 G N 1.644 110.291 108.800 -0.255 0.000 2.339 256 G HA2 0.221 4.181 3.960 0.000 0.000 0.275 256 G HA3 0.221 4.181 3.960 0.000 0.000 0.275 256 G C -0.388 174.428 174.900 -0.139 0.000 1.323 256 G CA -0.200 44.781 45.100 -0.199 0.000 0.927 256 G HN 0.784 nan 8.290 nan 0.000 0.486 257 L N -0.244 120.918 121.223 -0.101 0.000 2.416 257 L HA 0.274 4.614 4.340 0.000 0.000 0.216 257 L C 2.396 179.224 176.870 -0.070 0.000 1.098 257 L CA 1.065 55.863 54.840 -0.070 0.000 0.840 257 L CB 0.083 42.116 42.059 -0.043 0.000 0.981 257 L HN 0.639 nan 8.230 nan 0.000 0.462 258 Q N -1.010 118.734 119.800 -0.092 0.000 2.361 258 Q HA 0.053 4.393 4.340 0.000 0.000 0.182 258 Q C 0.738 176.646 176.000 -0.153 0.000 0.650 258 Q CA 0.453 56.203 55.803 -0.089 0.000 0.842 258 Q CB 0.718 29.422 28.738 -0.056 0.000 1.211 258 Q HN 0.298 nan 8.270 nan 0.000 0.502 259 T N -0.078 114.364 114.554 -0.186 0.000 3.945 259 T HA 0.717 5.067 4.350 0.000 0.000 0.306 259 T C -0.246 174.186 174.700 -0.447 0.000 1.475 259 T CA -0.064 61.857 62.100 -0.298 0.000 1.177 259 T CB 0.110 68.824 68.868 -0.256 0.000 1.272 259 T HN 0.312 nan 8.240 nan 0.000 0.930 260 A N 2.072 124.600 122.820 -0.486 0.000 2.593 260 A HA 0.727 5.047 4.320 0.000 0.000 0.290 260 A C -1.017 176.156 177.584 -0.684 0.000 1.126 260 A CA -1.066 50.616 52.037 -0.592 0.000 0.695 260 A CB 1.144 19.931 19.000 -0.355 0.000 1.290 260 A HN 0.679 nan 8.150 nan 0.000 0.414 261 H N 0.020 118.822 119.070 -0.448 0.000 2.567 261 H HA 0.433 4.989 4.556 0.000 0.000 0.345 261 H C 0.728 175.775 175.328 -0.469 0.000 1.169 261 H CA -0.526 55.163 56.048 -0.598 0.000 1.227 261 H CB 1.534 30.546 29.762 -1.250 0.000 1.607 261 H HN 0.750 nan 8.280 nan 0.000 0.534 262 R N 0.566 120.942 120.500 -0.206 0.000 2.081 262 R HA -0.145 4.195 4.340 0.000 0.000 0.235 262 R C 1.843 178.114 176.300 -0.048 0.000 1.131 262 R CA 1.860 57.909 56.100 -0.085 0.000 0.960 262 R CB -0.290 30.017 30.300 0.013 0.000 0.856 262 R HN 0.628 nan 8.270 nan 0.000 0.436 263 Y N -1.261 119.047 120.300 0.013 0.000 2.242 263 Y HA 0.149 4.699 4.550 0.000 0.000 0.291 263 Y C 2.322 178.210 175.900 -0.020 0.000 1.137 263 Y CA 0.615 58.702 58.100 -0.022 0.000 1.181 263 Y CB -1.196 37.228 38.460 -0.060 0.000 0.989 263 Y HN -0.072 nan 8.280 nan 0.000 0.527 264 G N 1.080 109.782 108.800 -0.164 0.000 2.459 264 G HA2 -0.349 3.611 3.960 0.000 0.000 0.217 264 G HA3 -0.349 3.611 3.960 0.000 0.000 0.217 264 G C 1.367 176.233 174.900 -0.058 0.000 1.183 264 G CA 1.374 46.425 45.100 -0.082 0.000 0.776 264 G HN 0.394 nan 8.290 nan 0.000 0.552 265 N N 1.077 119.719 118.700 -0.096 0.000 2.166 265 N HA -0.027 4.714 4.740 0.000 0.000 0.186 265 N C 2.371 177.865 175.510 -0.026 0.000 1.019 265 N CA 1.333 54.340 53.050 -0.072 0.000 0.856 265 N CB -0.441 37.995 38.487 -0.085 0.000 0.993 265 N HN 0.337 nan 8.380 nan 0.000 0.426 266 A N -0.313 122.506 122.820 -0.001 0.000 1.929 266 A HA -0.062 4.258 4.320 0.000 0.000 0.216 266 A C 2.311 179.930 177.584 0.058 0.000 1.176 266 A CA 1.704 53.757 52.037 0.027 0.000 0.628 266 A CB -0.953 18.071 19.000 0.039 0.000 0.816 266 A HN 0.262 nan 8.150 nan 0.000 0.444 267 T N 0.092 114.682 114.554 0.059 0.000 2.746 267 T HA -0.120 4.230 4.350 0.000 0.000 0.267 267 T C 1.857 176.660 174.700 0.171 0.000 1.039 267 T CA 1.523 63.679 62.100 0.093 0.000 1.142 267 T CB -0.344 68.535 68.868 0.018 0.000 0.866 267 T HN 0.347 nan 8.240 nan 0.000 0.444 268 L N 0.646 121.915 121.223 0.077 0.000 2.017 268 L HA 0.021 4.361 4.340 0.000 0.000 0.208 268 L C 2.181 179.044 176.870 -0.012 0.000 1.073 268 L CA 1.446 56.299 54.840 0.022 0.000 0.745 268 L CB -0.344 41.675 42.059 -0.066 0.000 0.894 268 L HN 0.239 nan 8.230 nan 0.000 0.432 269 L N -0.714 120.503 121.223 -0.010 0.000 2.265 269 L HA -0.157 4.183 4.340 0.000 0.000 0.215 269 L C 2.469 179.352 176.870 0.020 0.000 1.117 269 L CA 0.898 55.727 54.840 -0.017 0.000 0.782 269 L CB -0.692 41.360 42.059 -0.012 0.000 0.914 269 L HN 0.371 nan 8.230 nan 0.000 0.441 270 A N -0.595 122.284 122.820 0.099 0.000 2.132 270 A HA 0.020 4.340 4.320 0.000 0.000 0.213 270 A C 1.456 179.082 177.584 0.071 0.000 1.154 270 A CA 0.497 52.621 52.037 0.144 0.000 0.753 270 A CB -0.228 18.950 19.000 0.297 0.000 0.826 270 A HN 0.424 nan 8.150 nan 0.000 0.469 271 S N 1.055 116.804 115.700 0.083 0.000 2.584 271 S HA 0.360 4.830 4.470 0.000 0.000 0.270 271 S C -0.216 174.284 174.600 -0.166 0.000 1.346 271 S CA -0.070 58.071 58.200 -0.099 0.000 1.018 271 S CB 0.655 63.897 63.200 0.071 0.000 0.899 271 S HN 0.507 nan 8.310 nan 0.000 0.542 275 F N 4.023 124.075 119.950 0.170 0.000 2.351 275 F HA 0.691 5.218 4.527 0.000 0.000 0.362 275 F C 1.006 176.908 175.800 0.170 0.000 1.131 275 F CA -0.153 57.950 58.000 0.173 0.000 1.187 275 F CB 0.913 40.019 39.000 0.177 0.000 1.434 275 F HN 0.598 nan 8.300 nan 0.000 0.553 276 G N 7.161 116.032 108.800 0.118 0.000 2.338 276 G HA2 0.476 4.436 3.960 0.000 0.000 0.295 276 G HA3 0.476 4.436 3.960 0.000 0.000 0.295 276 G C -0.653 174.283 174.900 0.061 0.000 1.132 276 G CA -0.433 44.717 45.100 0.083 0.000 0.922 276 G HN 0.606 nan 8.290 nan 0.000 0.427 277 I N 2.318 122.929 120.570 0.069 0.000 2.411 277 I HA 0.387 4.557 4.170 0.000 0.000 0.284 277 I C 1.027 177.148 176.117 0.007 0.000 1.012 277 I CA -0.480 60.855 61.300 0.058 0.000 1.119 277 I CB 1.774 39.843 38.000 0.114 0.000 1.261 277 I HN 0.770 nan 8.210 nan 0.000 0.448 278 G N 4.192 112.989 108.800 -0.006 0.000 2.153 278 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 278 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 278 G C -0.092 174.770 174.900 -0.064 0.000 0.994 278 G CA 0.306 45.389 45.100 -0.029 0.000 0.698 278 G HN 0.777 nan 8.290 nan 0.000 0.521 279 N N -0.351 118.282 118.700 -0.111 0.000 2.443 279 N HA 0.689 5.429 4.740 0.000 0.000 0.293 279 N C 0.386 175.758 175.510 -0.230 0.000 1.159 279 N CA -0.641 52.248 53.050 -0.268 0.000 0.904 279 N CB 1.099 39.278 38.487 -0.514 0.000 1.214 279 N HN 0.681 nan 8.380 nan 0.000 0.513 280 R N -0.956 119.374 120.500 -0.284 0.000 2.810 280 R HA 0.533 4.873 4.340 0.000 0.000 0.245 280 R C -0.903 175.115 176.300 -0.471 0.000 1.168 280 R CA -0.728 55.245 56.100 -0.211 0.000 1.096 280 R CB 0.442 30.716 30.300 -0.043 0.000 1.259 280 R HN 0.396 nan 8.270 nan 0.000 0.518 281 F N 0.814 120.637 119.950 -0.211 0.000 2.334 281 F HA 0.392 4.919 4.527 0.000 0.000 0.343 281 F C 0.375 176.056 175.800 -0.197 0.000 1.136 281 F CA -0.599 57.242 58.000 -0.264 0.000 1.237 281 F CB 1.176 39.989 39.000 -0.311 0.000 1.525 281 F HN 0.711 nan 8.300 nan 0.000 0.528 282 A N 1.810 124.582 122.820 -0.080 0.000 2.531 282 A HA -0.005 4.315 4.320 0.000 0.000 0.236 282 A C 1.808 179.388 177.584 -0.007 0.000 1.062 282 A CA 0.132 52.145 52.037 -0.040 0.000 0.760 282 A CB 0.060 19.021 19.000 -0.064 0.000 0.995 282 A HN 0.840 nan 8.150 nan 0.000 0.501 283 N N 1.671 120.364 118.700 -0.012 0.000 2.112 283 N HA -0.255 4.486 4.740 0.000 0.000 0.200 283 N C 1.373 176.874 175.510 -0.014 0.000 1.011 283 N CA 2.088 55.129 53.050 -0.014 0.000 0.891 283 N CB -0.084 38.399 38.487 -0.006 0.000 1.060 283 N HN 0.758 nan 8.380 nan 0.000 0.478 284 R N -1.418 119.078 120.500 -0.006 0.000 2.310 284 R HA -0.028 4.313 4.340 0.000 0.000 0.202 284 R C 1.503 177.801 176.300 -0.004 0.000 0.933 284 R CA 0.213 56.305 56.100 -0.013 0.000 1.054 284 R CB -0.122 30.166 30.300 -0.020 0.000 0.985 284 R HN 0.487 nan 8.270 nan 0.000 0.489 285 H N 0.497 119.511 119.070 -0.093 0.000 2.399 285 H HA -0.009 4.547 4.556 0.000 0.000 0.300 285 H C 2.075 177.358 175.328 -0.074 0.000 1.048 285 H CA 2.000 57.993 56.048 -0.091 0.000 1.370 285 H CB 0.423 30.113 29.762 -0.120 0.000 1.428 285 H HN 0.099 nan 8.280 nan 0.000 0.534 286 T N -3.201 111.275 114.554 -0.130 0.000 3.033 286 T HA 0.354 4.704 4.350 0.000 0.000 0.248 286 T C 1.507 176.187 174.700 -0.034 0.000 1.040 286 T CA 0.580 62.532 62.100 -0.246 0.000 1.133 286 T CB -0.296 68.303 68.868 -0.448 0.000 0.895 286 T HN 0.638 nan 8.240 nan 0.000 0.465 287 G N 1.357 110.133 108.800 -0.039 0.000 2.528 287 G HA2 -0.240 3.721 3.960 0.000 0.000 0.262 287 G HA3 -0.240 3.721 3.960 0.000 0.000 0.262 287 G C -0.067 174.828 174.900 -0.009 0.000 1.200 287 G CA -0.174 44.918 45.100 -0.013 0.000 0.951 287 G HN 0.792 nan 8.290 nan 0.000 0.566 288 S N 0.196 115.899 115.700 0.006 0.000 2.515 288 S HA 0.270 4.740 4.470 0.000 0.000 0.285 288 S C 1.710 176.324 174.600 0.024 0.000 1.265 288 S CA 0.104 58.309 58.200 0.007 0.000 1.079 288 S CB 1.439 64.644 63.200 0.008 0.000 0.877 288 S HN 1.061 nan 8.310 nan 0.000 0.493 289 V N 4.032 123.946 119.914 0.000 0.000 2.380 289 V HA -0.218 3.902 4.120 0.000 0.000 0.251 289 V C 2.047 178.163 176.094 0.036 0.000 1.063 289 V CA 1.938 64.238 62.300 0.001 0.000 1.055 289 V CB -0.681 31.115 31.823 -0.045 0.000 0.657 289 V HN 0.725 nan 8.190 nan 0.000 0.455 290 E N 0.030 120.240 120.200 0.016 0.000 2.085 290 E HA -0.203 4.147 4.350 0.000 0.000 0.194 290 E C 2.241 178.854 176.600 0.022 0.000 0.994 290 E CA 1.246 57.652 56.400 0.010 0.000 0.801 290 E CB -0.261 29.440 29.700 0.001 0.000 0.743 290 E HN 0.542 nan 8.360 nan 0.000 0.453 291 K N -0.495 119.927 120.400 0.036 0.000 2.103 291 K HA -0.103 4.217 4.320 0.000 0.000 0.204 291 K C 2.150 178.783 176.600 0.056 0.000 1.052 291 K CA 0.981 57.288 56.287 0.034 0.000 0.945 291 K CB -0.245 32.273 32.500 0.030 0.000 0.722 291 K HN 0.185 nan 8.250 nan 0.000 0.443 292 Y N 2.003 122.279 120.300 -0.040 0.000 2.333 292 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 292 Y C 1.811 177.684 175.900 -0.044 0.000 1.144 292 Y CA 1.477 59.554 58.100 -0.038 0.000 1.228 292 Y CB 0.128 38.570 38.460 -0.030 0.000 0.985 292 Y HN -0.058 nan 8.280 nan 0.000 0.542 293 T N -0.302 114.286 114.554 0.057 0.000 3.044 293 T HA 0.009 4.359 4.350 0.000 0.000 0.250 293 T C 0.292 174.962 174.700 -0.049 0.000 1.081 293 T CA -0.232 61.857 62.100 -0.018 0.000 1.040 293 T CB -0.110 68.757 68.868 -0.002 0.000 0.962 293 T HN 0.234 nan 8.240 nan 0.000 0.506 294 E N 1.494 121.669 120.200 -0.041 0.000 2.585 294 E HA 0.205 4.555 4.350 0.000 0.000 0.252 294 E C 0.950 177.518 176.600 -0.052 0.000 0.981 294 E CA 0.428 56.804 56.400 -0.039 0.000 0.943 294 E CB -0.074 29.608 29.700 -0.031 0.000 0.923 294 E HN 0.479 nan 8.360 nan 0.000 0.486 295 G N 4.364 113.137 108.800 -0.045 0.000 2.273 295 G HA2 -0.328 3.632 3.960 0.000 0.000 0.280 295 G HA3 -0.328 3.632 3.960 0.000 0.000 0.280 295 G C 0.086 174.950 174.900 -0.060 0.000 1.047 295 G CA 0.811 45.882 45.100 -0.049 0.000 0.869 295 G HN 0.562 nan 8.290 nan 0.000 0.502 296 R N -0.720 119.744 120.500 -0.059 0.000 2.548 296 R HA 0.428 4.768 4.340 0.000 0.000 0.280 296 R C -0.148 176.124 176.300 -0.047 0.000 1.061 296 R CA -0.877 55.183 56.100 -0.066 0.000 0.915 296 R CB 1.176 31.418 30.300 -0.096 0.000 1.210 296 R HN 0.182 nan 8.270 nan 0.000 0.442 297 K N 3.414 123.796 120.400 -0.029 0.000 2.144 297 K HA 0.430 4.751 4.320 0.000 0.000 0.270 297 K C -0.315 176.289 176.600 0.007 0.000 1.005 297 K CA -0.548 55.733 56.287 -0.009 0.000 0.932 297 K CB 0.939 33.443 32.500 0.008 0.000 1.021 297 K HN 0.304 nan 8.250 nan 0.000 0.462 298 I N 2.900 123.470 120.570 -0.000 0.000 2.447 298 I HA 0.252 4.422 4.170 0.000 0.000 0.287 298 I C -0.387 175.734 176.117 0.008 0.000 1.023 298 I CA -0.811 60.495 61.300 0.009 0.000 1.083 298 I CB 1.502 39.459 38.000 -0.072 0.000 1.245 298 I HN 0.252 nan 8.210 nan 0.000 0.434 299 V N 5.995 125.902 119.914 -0.011 0.000 2.581 299 V HA 0.437 4.557 4.120 0.000 0.000 0.303 299 V C -0.397 175.681 176.094 -0.026 0.000 1.041 299 V CA -0.572 61.643 62.300 -0.143 0.000 0.907 299 V CB 2.133 33.635 31.823 -0.535 0.000 0.994 299 V HN 0.712 nan 8.190 nan 0.000 0.442 300 H N 4.555 123.557 119.070 -0.115 0.000 3.013 300 H HA 0.575 5.132 4.556 0.000 0.000 0.326 300 H C -1.419 173.861 175.328 -0.080 0.000 0.973 300 H CA -0.769 55.273 56.048 -0.010 0.000 1.369 300 H CB 1.392 31.246 29.762 0.154 0.000 1.598 300 H HN 0.561 nan 8.280 nan 0.000 0.518 301 I N 5.266 125.816 120.570 -0.034 0.000 2.355 301 I HA 0.217 4.387 4.170 0.000 0.000 0.288 301 I C -0.536 175.475 176.117 -0.177 0.000 0.999 301 I CA -0.274 60.938 61.300 -0.147 0.000 1.163 301 I CB 1.471 39.410 38.000 -0.101 0.000 1.316 301 I HN 0.547 nan 8.210 nan 0.000 0.454 302 D N 5.030 125.270 120.400 -0.267 0.000 2.661 302 D HA 0.289 4.929 4.640 0.000 0.000 0.228 302 D C 0.336 176.549 176.300 -0.144 0.000 1.183 302 D CA -0.539 53.334 54.000 -0.211 0.000 0.844 302 D CB 2.926 43.531 40.800 -0.324 0.000 1.555 302 D HN 0.488 nan 8.370 nan 0.000 0.453 303 I N 1.169 121.680 120.570 -0.099 0.000 2.676 303 I HA -0.093 4.077 4.170 0.000 0.000 0.259 303 I C 0.307 176.386 176.117 -0.062 0.000 1.194 303 I CA 0.826 62.073 61.300 -0.087 0.000 1.473 303 I CB 0.359 38.310 38.000 -0.081 0.000 1.096 303 I HN 0.251 nan 8.210 nan 0.000 0.443 304 E N 0.683 120.850 120.200 -0.054 0.000 2.092 304 E HA 0.227 4.577 4.350 0.000 0.000 0.271 304 E C -1.847 174.734 176.600 -0.033 0.000 0.919 304 E CA -2.383 54.004 56.400 -0.022 0.000 0.760 304 E CB 1.329 31.025 29.700 -0.007 0.000 1.106 304 E HN -0.018 nan 8.360 nan 0.000 0.408 305 P HA -0.211 nan 4.420 nan 0.000 0.216 305 P C 0.834 178.128 177.300 -0.009 0.000 1.157 305 P CA 1.939 65.029 63.100 -0.016 0.000 0.880 305 P CB 0.047 31.752 31.700 0.008 0.000 0.791 306 T N -4.143 110.416 114.554 0.008 0.000 3.160 306 T HA -0.011 4.339 4.350 0.000 0.000 0.257 306 T C 1.486 176.205 174.700 0.031 0.000 1.147 306 T CA 0.487 62.598 62.100 0.019 0.000 1.064 306 T CB -0.524 68.357 68.868 0.022 0.000 0.949 306 T HN 0.057 nan 8.240 nan 0.000 0.526 307 Q N 0.416 120.232 119.800 0.028 0.000 2.408 307 Q HA 0.340 4.680 4.340 0.000 0.000 0.205 307 Q C 0.538 176.626 176.000 0.145 0.000 0.919 307 Q CA 0.231 56.078 55.803 0.073 0.000 0.932 307 Q CB 0.290 29.062 28.738 0.057 0.000 1.058 307 Q HN 0.640 nan 8.270 nan 0.000 0.517 308 I N 0.538 121.139 120.570 0.051 0.000 2.301 308 I HA 0.255 4.425 4.170 0.000 0.000 0.292 308 I C 0.853 177.036 176.117 0.110 0.000 1.046 308 I CA 0.022 61.374 61.300 0.087 0.000 1.282 308 I CB 0.879 38.829 38.000 -0.083 0.000 1.409 308 I HN 0.225 nan 8.210 nan 0.000 0.484 309 G N 4.974 113.867 108.800 0.155 0.000 2.176 309 G HA2 -0.272 3.688 3.960 0.000 0.000 0.232 309 G HA3 -0.272 3.688 3.960 0.000 0.000 0.232 309 G C 1.122 176.055 174.900 0.055 0.000 0.986 309 G CA 0.278 45.422 45.100 0.074 0.000 0.643 309 G HN 0.656 nan 8.290 nan 0.000 0.522 310 R N -0.328 120.220 120.500 0.080 0.000 2.090 310 R HA 0.279 4.619 4.340 0.000 0.000 0.228 310 R C 2.236 178.558 176.300 0.037 0.000 1.110 310 R CA 2.112 58.246 56.100 0.057 0.000 0.973 310 R CB -0.072 30.271 30.300 0.071 0.000 0.869 310 R HN 0.410 nan 8.270 nan 0.000 0.440 311 V N -0.038 119.897 119.914 0.036 0.000 3.013 311 V HA 0.185 4.305 4.120 0.000 0.000 0.238 311 V C -0.306 175.760 176.094 -0.046 0.000 1.161 311 V CA 0.402 62.702 62.300 0.001 0.000 1.170 311 V CB 0.693 32.527 31.823 0.018 0.000 0.917 311 V HN 0.233 nan 8.190 nan 0.000 0.478 312 L N -2.575 118.599 121.223 -0.080 0.000 2.415 312 L HA 0.649 4.989 4.340 0.000 0.000 0.256 312 L C -0.762 176.055 176.870 -0.088 0.000 1.010 312 L CA -0.721 54.045 54.840 -0.122 0.000 0.826 312 L CB 0.914 42.825 42.059 -0.247 0.000 1.405 312 L HN -0.123 nan 8.230 nan 0.000 0.410 313 C N 3.405 122.664 119.300 -0.070 0.000 2.281 313 C HA 0.753 5.213 4.460 0.000 0.000 0.336 313 C C -1.799 173.162 174.990 -0.049 0.000 1.217 313 C CA -0.969 58.027 59.018 -0.036 0.000 1.730 313 C CB -0.350 27.376 27.740 -0.023 0.000 2.338 313 C HN 0.778 nan 8.230 nan 0.000 0.521 314 P HA 0.293 nan 4.420 nan 0.000 0.277 314 P C -0.003 177.292 177.300 -0.009 0.000 1.240 314 P CA 0.061 63.152 63.100 -0.016 0.000 0.798 314 P CB 1.001 32.742 31.700 0.067 0.000 0.979 315 D N 0.062 120.454 120.400 -0.013 0.000 2.178 315 D HA -0.120 4.520 4.640 0.000 0.000 0.202 315 D C 1.293 177.592 176.300 -0.001 0.000 0.974 315 D CA 1.153 55.149 54.000 -0.007 0.000 0.841 315 D CB 0.032 40.829 40.800 -0.004 0.000 0.953 315 D HN 0.149 nan 8.370 nan 0.000 0.478 316 L N -1.016 120.205 121.223 -0.003 0.000 3.087 316 L HA 0.420 4.760 4.340 0.000 0.000 0.169 316 L C 0.095 176.959 176.870 -0.010 0.000 1.276 316 L CA 1.425 56.259 54.840 -0.010 0.000 0.865 316 L CB -0.381 41.664 42.059 -0.024 0.000 1.368 316 L HN 0.129 nan 8.230 nan 0.000 0.548 317 G N 1.557 110.349 108.800 -0.013 0.000 3.445 317 G HA2 -0.151 3.809 3.960 0.000 0.000 0.634 317 G HA3 -0.151 3.809 3.960 0.000 0.000 0.634 317 G C -0.763 174.102 174.900 -0.060 0.000 0.909 317 G CA 0.194 45.281 45.100 -0.022 0.000 0.740 317 G HN 0.390 nan 8.290 nan 0.000 0.441 318 I N 1.862 122.373 120.570 -0.099 0.000 2.533 318 I HA 0.376 4.546 4.170 0.000 0.000 0.290 318 I C 0.393 176.442 176.117 -0.113 0.000 1.056 318 I CA -1.304 59.944 61.300 -0.088 0.000 1.057 318 I CB 2.377 40.331 38.000 -0.076 0.000 1.240 318 I HN 0.297 nan 8.210 nan 0.000 0.423 319 V N 4.810 124.674 119.914 -0.083 0.000 2.389 319 V HA 0.498 4.618 4.120 0.000 0.000 0.264 319 V C 0.094 176.142 176.094 -0.077 0.000 1.049 319 V CA 0.137 62.387 62.300 -0.083 0.000 0.932 319 V CB 0.803 32.596 31.823 -0.049 0.000 1.011 319 V HN 0.783 nan 8.190 nan 0.000 0.475 320 S N 3.083 118.727 115.700 -0.093 0.000 2.558 320 S HA 0.272 4.742 4.470 0.000 0.000 0.277 320 S C -1.108 173.434 174.600 -0.097 0.000 1.143 320 S CA -0.880 57.266 58.200 -0.091 0.000 0.865 320 S CB 1.617 64.771 63.200 -0.076 0.000 1.102 320 S HN 0.935 nan 8.310 nan 0.000 0.454 321 D N 2.449 122.785 120.400 -0.106 0.000 2.449 321 D HA 0.467 5.108 4.640 0.000 0.000 0.236 321 D C 1.262 177.520 176.300 -0.071 0.000 1.149 321 D CA 0.632 54.576 54.000 -0.093 0.000 0.878 321 D CB 1.040 41.778 40.800 -0.103 0.000 1.198 321 D HN 0.621 nan 8.370 nan 0.000 0.446 322 A N 3.652 126.437 122.820 -0.058 0.000 1.968 322 A HA -0.090 4.230 4.320 0.000 0.000 0.217 322 A C 1.969 179.526 177.584 -0.044 0.000 1.169 322 A CA 1.273 53.281 52.037 -0.047 0.000 0.638 322 A CB -0.412 18.568 19.000 -0.033 0.000 0.812 322 A HN 0.691 nan 8.150 nan 0.000 0.446 323 K N -0.161 120.215 120.400 -0.040 0.000 2.031 323 K HA 0.016 4.337 4.320 0.000 0.000 0.205 323 K C 2.162 178.740 176.600 -0.038 0.000 1.049 323 K CA 1.122 57.390 56.287 -0.032 0.000 0.939 323 K CB -0.322 32.163 32.500 -0.025 0.000 0.717 323 K HN 0.323 nan 8.250 nan 0.000 0.438 324 A N 0.973 123.767 122.820 -0.044 0.000 1.908 324 A HA -0.135 4.185 4.320 0.000 0.000 0.218 324 A C 2.327 179.882 177.584 -0.048 0.000 1.181 324 A CA 2.017 54.028 52.037 -0.043 0.000 0.627 324 A CB -0.942 18.027 19.000 -0.051 0.000 0.818 324 A HN 0.471 nan 8.150 nan 0.000 0.445 325 A N -0.610 122.175 122.820 -0.059 0.000 1.898 325 A HA 0.022 4.342 4.320 0.000 0.000 0.216 325 A C 2.162 179.685 177.584 -0.102 0.000 1.181 325 A CA 1.427 53.422 52.037 -0.069 0.000 0.620 325 A CB -0.529 18.430 19.000 -0.068 0.000 0.819 325 A HN 0.459 nan 8.150 nan 0.000 0.442 326 L N -0.796 120.364 121.223 -0.104 0.000 2.156 326 L HA -0.118 4.222 4.340 0.000 0.000 0.208 326 L C 2.722 179.541 176.870 -0.085 0.000 1.095 326 L CA 1.492 56.248 54.840 -0.140 0.000 0.770 326 L CB -0.559 41.448 42.059 -0.086 0.000 0.914 326 L HN 0.342 nan 8.230 nan 0.000 0.439 327 T N 0.015 114.541 114.554 -0.047 0.000 2.708 327 T HA -0.159 4.192 4.350 0.000 0.000 0.266 327 T C 1.921 176.612 174.700 -0.016 0.000 1.037 327 T CA 0.990 63.079 62.100 -0.019 0.000 1.146 327 T CB -0.066 68.794 68.868 -0.014 0.000 0.865 327 T HN 0.065 nan 8.240 nan 0.000 0.435 328 L N 0.565 121.770 121.223 -0.030 0.000 2.046 328 L HA 0.028 4.368 4.340 0.000 0.000 0.208 328 L C 2.461 179.319 176.870 -0.019 0.000 1.077 328 L CA 1.520 56.350 54.840 -0.018 0.000 0.747 328 L CB -1.327 40.720 42.059 -0.021 0.000 0.896 328 L HN 0.326 nan 8.230 nan 0.000 0.432 329 L N -1.267 119.900 121.223 -0.092 0.000 2.042 329 L HA -0.232 4.108 4.340 0.000 0.000 0.210 329 L C 2.567 179.493 176.870 0.093 0.000 1.076 329 L CA 0.783 55.528 54.840 -0.159 0.000 0.749 329 L CB -0.535 41.077 42.059 -0.744 0.000 0.893 329 L HN 0.038 nan 8.230 nan 0.000 0.432 330 V N -0.269 119.705 119.914 0.099 0.000 2.295 330 V HA -0.288 3.832 4.120 0.000 0.000 0.246 330 V C 2.527 178.689 176.094 0.113 0.000 1.049 330 V CA 2.010 64.416 62.300 0.176 0.000 1.024 330 V CB -0.429 31.461 31.823 0.112 0.000 0.648 330 V HN 0.468 nan 8.190 nan 0.000 0.447 331 E N 0.431 120.672 120.200 0.068 0.000 2.058 331 E HA -0.186 4.164 4.350 0.000 0.000 0.194 331 E C 2.005 178.639 176.600 0.058 0.000 0.997 331 E CA 1.920 58.350 56.400 0.050 0.000 0.801 331 E CB -0.436 29.284 29.700 0.032 0.000 0.746 331 E HN 0.342 nan 8.360 nan 0.000 0.450 332 V N 0.797 120.752 119.914 0.069 0.000 2.427 332 V HA -0.184 3.936 4.120 0.000 0.000 0.248 332 V C 2.389 178.535 176.094 0.087 0.000 1.051 332 V CA 1.635 63.978 62.300 0.072 0.000 1.048 332 V CB -0.928 30.940 31.823 0.076 0.000 0.666 332 V HN 0.462 nan 8.190 nan 0.000 0.456 333 A N -0.651 122.247 122.820 0.130 0.000 1.908 333 A HA -0.310 4.010 4.320 0.000 0.000 0.218 333 A C 2.173 179.786 177.584 0.049 0.000 1.181 333 A CA 2.050 54.146 52.037 0.099 0.000 0.627 333 A CB -0.505 18.573 19.000 0.130 0.000 0.818 333 A HN 0.611 nan 8.150 nan 0.000 0.445 334 Q N 0.026 119.859 119.800 0.054 0.000 2.124 334 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 334 Q C 0.622 176.638 176.000 0.027 0.000 0.977 334 Q CA 0.955 56.778 55.803 0.034 0.000 0.850 334 Q CB -0.074 28.686 28.738 0.036 0.000 0.901 334 Q HN 0.766 nan 8.270 nan 0.000 0.429 338 K N 0.902 121.306 120.400 0.007 0.000 2.097 338 K HA 0.135 4.455 4.320 0.000 0.000 0.205 338 K C 0.957 177.561 176.600 0.006 0.000 1.050 338 K CA 0.934 57.225 56.287 0.007 0.000 0.938 338 K CB 0.107 32.612 32.500 0.010 0.000 0.718 338 K HN 0.254 nan 8.250 nan 0.000 0.442 339 A N 0.427 123.251 122.820 0.007 0.000 2.251 339 A HA 0.378 4.698 4.320 0.000 0.000 0.278 339 A C 0.867 178.453 177.584 0.004 0.000 1.206 339 A CA 0.164 52.205 52.037 0.006 0.000 0.822 339 A CB 0.116 19.121 19.000 0.008 0.000 1.187 339 A HN 0.316 nan 8.150 nan 0.000 0.504 340 G N -1.083 107.719 108.800 0.003 0.000 3.949 340 G HA2 0.374 4.334 3.960 0.000 0.000 0.295 340 G HA3 0.374 4.334 3.960 0.000 0.000 0.295 340 G C 0.637 175.537 174.900 -0.000 0.000 1.286 340 G CA -0.302 44.798 45.100 0.001 0.000 1.171 340 G HN 0.623 nan 8.290 nan 0.000 0.586 341 R N -0.608 119.892 120.500 0.000 0.000 2.335 341 R HA 0.253 4.593 4.340 0.000 0.000 0.210 341 R C 0.240 176.538 176.300 -0.004 0.000 0.892 341 R CA -0.209 55.891 56.100 0.001 0.000 1.048 341 R CB 0.464 30.768 30.300 0.006 0.000 1.067 341 R HN 0.272 nan 8.270 nan 0.000 0.524 342 L N 3.779 124.996 121.223 -0.010 0.000 2.278 342 L HA 0.288 4.628 4.340 0.000 0.000 0.287 342 L C -1.954 174.904 176.870 -0.020 0.000 1.072 342 L CA -1.986 52.841 54.840 -0.022 0.000 0.819 342 L CB 0.638 42.676 42.059 -0.035 0.000 1.176 342 L HN -0.171 nan 8.230 nan 0.000 0.435 343 P HA 0.040 nan 4.420 nan 0.000 0.272 343 P C -0.522 176.771 177.300 -0.011 0.000 1.230 343 P CA -0.632 62.459 63.100 -0.014 0.000 0.788 343 P CB 0.668 32.359 31.700 -0.016 0.000 0.949 344 C N 2.705 122.004 119.300 -0.003 0.000 2.585 344 C HA 0.253 4.713 4.460 0.000 0.000 0.406 344 C C 1.165 176.168 174.990 0.022 0.000 1.312 344 C CA -0.346 58.675 59.018 0.005 0.000 1.924 344 C CB -1.135 26.609 27.740 0.006 0.000 2.578 344 C HN 0.500 nan 8.230 nan 0.000 0.580 345 R N 3.391 123.913 120.500 0.037 0.000 2.700 345 R HA 0.083 4.423 4.340 0.000 0.000 0.399 345 R C 1.305 177.662 176.300 0.096 0.000 1.115 345 R CA -0.394 55.758 56.100 0.087 0.000 1.058 345 R CB 0.172 30.540 30.300 0.113 0.000 1.389 345 R HN 0.610 nan 8.270 nan 0.000 0.582 346 K N 2.146 122.579 120.400 0.055 0.000 2.032 346 K HA -0.229 4.091 4.320 0.000 0.000 0.209 346 K C 1.886 178.513 176.600 0.044 0.000 1.048 346 K CA 1.953 58.261 56.287 0.034 0.000 0.927 346 K CB 0.131 32.643 32.500 0.020 0.000 0.712 346 K HN 0.130 nan 8.250 nan 0.000 0.441 347 E N -0.433 119.811 120.200 0.074 0.000 2.051 347 E HA -0.202 4.148 4.350 0.000 0.000 0.192 347 E C 1.944 178.625 176.600 0.134 0.000 0.991 347 E CA 1.595 58.047 56.400 0.087 0.000 0.799 347 E CB -0.547 29.210 29.700 0.095 0.000 0.748 347 E HN 0.532 nan 8.360 nan 0.000 0.449 348 W N 0.608 121.901 121.300 -0.013 0.000 2.355 348 W HA -0.184 4.476 4.660 0.000 0.000 0.309 348 W C 1.658 178.171 176.519 -0.011 0.000 1.206 348 W CA 1.428 58.766 57.345 -0.012 0.000 1.284 348 W CB -0.146 29.307 29.460 -0.013 0.000 1.145 348 W HN 0.027 nan 8.180 nan 0.000 0.502 349 V N 1.927 121.760 119.914 -0.135 0.000 2.332 349 V HA -0.319 3.801 4.120 0.000 0.000 0.248 349 V C 2.724 178.684 176.094 -0.223 0.000 1.055 349 V CA 2.262 64.420 62.300 -0.238 0.000 1.038 349 V CB -1.611 30.163 31.823 -0.082 0.000 0.651 349 V HN 0.317 nan 8.190 nan 0.000 0.450 350 A N 1.461 124.204 122.820 -0.128 0.000 1.858 350 A HA -0.266 4.054 4.320 0.000 0.000 0.216 350 A C 1.949 179.450 177.584 -0.139 0.000 1.190 350 A CA 2.134 54.109 52.037 -0.103 0.000 0.617 350 A CB -0.794 18.178 19.000 -0.047 0.000 0.827 350 A HN 0.738 nan 8.150 nan 0.000 0.443 351 D N -1.193 119.119 120.400 -0.146 0.000 2.317 351 D HA -0.074 4.566 4.640 0.000 0.000 0.211 351 D C 1.564 177.716 176.300 -0.246 0.000 0.966 351 D CA 1.031 54.947 54.000 -0.140 0.000 0.876 351 D CB -0.925 39.847 40.800 -0.046 0.000 0.927 351 D HN 0.308 nan 8.370 nan 0.000 0.519 352 C N 0.276 119.318 119.300 -0.431 0.000 2.432 352 C HA -0.095 4.365 4.460 0.000 0.000 0.277 352 C C 2.631 177.458 174.990 -0.271 0.000 1.249 352 C CA 0.919 59.675 59.018 -0.436 0.000 1.725 352 C CB -0.955 26.430 27.740 -0.592 0.000 2.028 352 C HN 0.420 nan 8.230 nan 0.000 0.477 353 Q N -0.230 119.424 119.800 -0.243 0.000 2.167 353 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 353 Q C 2.425 178.314 176.000 -0.185 0.000 0.970 353 Q CA 1.182 56.860 55.803 -0.208 0.000 0.855 353 Q CB -0.166 28.475 28.738 -0.163 0.000 0.911 353 Q HN 0.682 nan 8.270 nan 0.000 0.438 354 Q N 0.430 120.144 119.800 -0.143 0.000 2.084 354 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 354 Q C 2.005 177.948 176.000 -0.095 0.000 0.978 354 Q CA 1.217 56.962 55.803 -0.096 0.000 0.844 354 Q CB -0.175 28.524 28.738 -0.065 0.000 0.898 354 Q HN 0.365 nan 8.270 nan 0.000 0.426 355 R N 0.809 121.247 120.500 -0.103 0.000 2.081 355 R HA -0.114 4.226 4.340 0.000 0.000 0.235 355 R C 2.304 178.525 176.300 -0.130 0.000 1.131 355 R CA 1.305 57.372 56.100 -0.056 0.000 0.960 355 R CB -0.165 30.128 30.300 -0.012 0.000 0.856 355 R HN 0.113 nan 8.270 nan 0.000 0.436 356 K N 1.191 121.392 120.400 -0.331 0.000 2.280 356 K HA -0.148 4.172 4.320 0.000 0.000 0.202 356 K C 1.473 177.684 176.600 -0.648 0.000 1.047 356 K CA 1.287 57.063 56.287 -0.852 0.000 0.942 356 K CB 0.159 32.195 32.500 -0.774 0.000 0.739 356 K HN 0.178 nan 8.250 nan 0.000 0.457 357 R N -0.949 119.366 120.500 -0.309 0.000 2.509 357 R HA 0.106 4.446 4.340 0.000 0.000 0.300 357 R C 0.688 177.013 176.300 0.041 0.000 0.985 357 R CA 0.556 56.571 56.100 -0.141 0.000 1.092 357 R CB 0.435 30.708 30.300 -0.044 0.000 1.237 357 R HN 0.070 nan 8.270 nan 0.000 0.546 358 T N -2.627 111.931 114.554 0.007 0.000 2.966 358 T HA 0.275 4.626 4.350 0.000 0.000 0.254 358 T C 0.706 175.454 174.700 0.080 0.000 0.961 358 T CA -0.369 61.767 62.100 0.059 0.000 0.915 358 T CB 0.161 69.051 68.868 0.037 0.000 1.186 358 T HN 0.079 nan 8.240 nan 0.000 0.505 359 L N 2.953 124.235 121.223 0.099 0.000 2.512 359 L HA 0.532 4.872 4.340 0.000 0.000 0.247 359 L C -0.577 176.424 176.870 0.218 0.000 1.204 359 L CA -0.424 54.504 54.840 0.147 0.000 1.153 359 L CB -0.126 42.027 42.059 0.158 0.000 1.415 359 L HN 0.177 nan 8.230 nan 0.000 0.406 360 L N 0.762 122.089 121.223 0.173 0.000 2.299 360 L HA 0.657 4.997 4.340 0.000 0.000 0.268 360 L C 0.039 177.005 176.870 0.160 0.000 1.012 360 L CA -0.989 53.969 54.840 0.196 0.000 0.816 360 L CB 1.590 43.769 42.059 0.199 0.000 1.355 360 L HN 0.338 nan 8.230 nan 0.000 0.457 361 R N 0.397 121.001 120.500 0.174 0.000 2.599 361 R HA 0.358 4.698 4.340 0.000 0.000 0.295 361 R C -0.961 175.451 176.300 0.187 0.000 0.963 361 R CA -0.970 55.232 56.100 0.170 0.000 0.883 361 R CB 2.374 32.775 30.300 0.168 0.000 1.171 361 R HN 0.398 nan 8.270 nan 0.000 0.450 362 K N 1.081 121.588 120.400 0.178 0.000 2.412 362 K HA 0.004 4.324 4.320 0.000 0.000 0.281 362 K C 0.536 177.262 176.600 0.208 0.000 1.027 362 K CA 0.470 56.816 56.287 0.097 0.000 0.989 362 K CB 0.686 33.154 32.500 -0.053 0.000 0.935 362 K HN 0.772 nan 8.250 nan 0.000 0.475 363 T N -0.121 114.515 114.554 0.137 0.000 2.954 363 T HA -0.001 4.349 4.350 0.000 0.000 0.252 363 T C 0.477 175.292 174.700 0.191 0.000 0.983 363 T CA -0.051 62.213 62.100 0.274 0.000 0.941 363 T CB -0.230 68.815 68.868 0.295 0.000 1.141 363 T HN 0.677 nan 8.240 nan 0.000 0.500 364 H N 1.099 120.096 119.070 -0.122 0.000 3.045 364 H HA 0.499 5.055 4.556 0.000 0.000 0.254 364 H C -1.325 173.862 175.328 -0.236 0.000 1.747 364 H CA -1.366 54.622 56.048 -0.101 0.000 1.444 364 H CB -1.223 28.493 29.762 -0.075 0.000 1.778 364 H HN 0.263 nan 8.280 nan 0.000 0.544 365 F N 1.596 121.480 119.950 -0.110 0.000 2.420 365 F HA 0.171 4.698 4.527 0.000 0.000 0.342 365 F C 1.052 176.748 175.800 -0.173 0.000 1.113 365 F CA -0.673 57.270 58.000 -0.096 0.000 1.059 365 F CB 1.446 40.436 39.000 -0.016 0.000 1.128 365 F HN 0.383 nan 8.300 nan 0.000 0.475 366 D N 1.450 121.865 120.400 0.025 0.000 2.340 366 D HA 0.030 4.670 4.640 0.000 0.000 0.217 366 D C -0.044 176.282 176.300 0.042 0.000 1.081 366 D CA 0.196 54.187 54.000 -0.016 0.000 0.842 366 D CB -0.160 40.619 40.800 -0.034 0.000 0.934 366 D HN 0.447 nan 8.370 nan 0.000 0.511 367 N N -0.187 118.569 118.700 0.094 0.000 2.374 367 N HA 0.073 4.813 4.740 0.000 0.000 0.241 367 N C -0.427 175.107 175.510 0.039 0.000 1.262 367 N CA 0.337 53.426 53.050 0.065 0.000 0.880 367 N CB 1.017 39.535 38.487 0.053 0.000 1.105 367 N HN -0.235 nan 8.380 nan 0.000 0.438 368 V N 2.133 122.068 119.914 0.035 0.000 2.569 368 V HA 0.391 4.511 4.120 0.000 0.000 0.301 368 V C -1.872 174.247 176.094 0.041 0.000 1.044 368 V CA -1.312 61.010 62.300 0.038 0.000 0.874 368 V CB 1.496 33.340 31.823 0.035 0.000 1.002 368 V HN 0.720 nan 8.190 nan 0.000 0.424 369 P HA 0.300 nan 4.420 nan 0.000 0.272 369 P C -0.383 176.937 177.300 0.033 0.000 1.230 369 P CA -0.199 62.940 63.100 0.065 0.000 0.788 369 P CB 0.773 32.537 31.700 0.107 0.000 0.949 370 V N 2.212 122.139 119.914 0.021 0.000 2.655 370 V HA 0.023 4.143 4.120 0.000 0.000 0.300 370 V C 1.109 177.183 176.094 -0.033 0.000 1.044 370 V CA 0.026 62.322 62.300 -0.006 0.000 1.095 370 V CB -0.159 31.648 31.823 -0.026 0.000 0.952 370 V HN 0.464 nan 8.190 nan 0.000 0.485 371 K N 7.067 127.428 120.400 -0.064 0.000 2.276 371 K HA 0.247 4.567 4.320 0.000 0.000 0.283 371 K C -1.458 175.099 176.600 -0.073 0.000 1.044 371 K CA -1.506 54.696 56.287 -0.141 0.000 0.944 371 K CB 1.316 33.575 32.500 -0.401 0.000 1.012 371 K HN 0.414 nan 8.250 nan 0.000 0.472 372 P HA -0.233 nan 4.420 nan 0.000 0.218 372 P C 0.894 178.137 177.300 -0.096 0.000 1.149 372 P CA 1.331 64.383 63.100 -0.080 0.000 0.817 372 P CB 0.237 31.952 31.700 0.026 0.000 0.785 373 Q N 0.121 120.002 119.800 0.134 0.000 2.291 373 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 373 Q C 2.059 178.231 176.000 0.288 0.000 0.970 373 Q CA 1.167 57.177 55.803 0.346 0.000 0.876 373 Q CB -0.880 28.098 28.738 0.401 0.000 0.935 373 Q HN 0.127 nan 8.270 nan 0.000 0.455 374 R N 1.489 122.113 120.500 0.207 0.000 2.115 374 R HA -0.015 4.325 4.340 0.000 0.000 0.230 374 R C 2.079 178.428 176.300 0.081 0.000 1.111 374 R CA 1.022 57.226 56.100 0.174 0.000 0.976 374 R CB -0.679 29.706 30.300 0.142 0.000 0.870 374 R HN 0.153 nan 8.270 nan 0.000 0.445 375 V N 0.153 120.019 119.914 -0.081 0.000 2.343 375 V HA -0.253 3.867 4.120 0.000 0.000 0.247 375 V C 1.740 177.816 176.094 -0.030 0.000 1.051 375 V CA 1.934 64.155 62.300 -0.131 0.000 1.036 375 V CB -0.681 30.939 31.823 -0.340 0.000 0.654 375 V HN 0.322 nan 8.190 nan 0.000 0.451 376 Y N 0.423 120.842 120.300 0.198 0.000 2.314 376 Y HA -0.161 4.389 4.550 0.000 0.000 0.293 376 Y C 2.615 178.650 175.900 0.224 0.000 1.129 376 Y CA 1.372 59.584 58.100 0.186 0.000 1.201 376 Y CB -0.295 38.245 38.460 0.134 0.000 0.999 376 Y HN 0.297 nan 8.280 nan 0.000 0.541 377 E N 0.898 121.306 120.200 0.346 0.000 2.058 377 E HA -0.168 4.182 4.350 0.000 0.000 0.194 377 E C 0.665 177.434 176.600 0.282 0.000 0.997 377 E CA 0.856 57.442 56.400 0.311 0.000 0.801 377 E CB 0.071 29.945 29.700 0.290 0.000 0.746 377 E HN 0.321 nan 8.360 nan 0.000 0.450 381 K N 1.470 121.956 120.400 0.144 0.000 2.057 381 K HA 0.180 4.500 4.320 0.000 0.000 0.206 381 K C 1.874 178.459 176.600 -0.024 0.000 1.050 381 K CA 1.515 57.819 56.287 0.029 0.000 0.935 381 K CB 0.029 32.563 32.500 0.057 0.000 0.715 381 K HN 0.190 nan 8.250 nan 0.000 0.439 382 A N 0.722 123.483 122.820 -0.099 0.000 1.970 382 A HA 0.055 4.375 4.320 0.000 0.000 0.216 382 A C 0.630 177.939 177.584 -0.458 0.000 1.170 382 A CA 0.690 52.522 52.037 -0.342 0.000 0.645 382 A CB -0.089 18.548 19.000 -0.605 0.000 0.816 382 A HN 0.102 nan 8.150 nan 0.000 0.447 383 F N -0.934 119.033 119.950 0.028 0.000 2.470 383 F HA 0.570 5.097 4.527 0.000 0.000 0.329 383 F C 1.233 177.073 175.800 0.066 0.000 1.072 383 F CA -0.619 57.395 58.000 0.023 0.000 0.989 383 F CB 1.218 40.222 39.000 0.008 0.000 1.193 383 F HN 0.151 nan 8.300 nan 0.000 0.481 384 G N 0.756 109.702 108.800 0.243 0.000 2.621 384 G HA2 0.141 4.102 3.960 0.000 0.000 0.271 384 G HA3 0.141 4.102 3.960 0.000 0.000 0.271 384 G C 0.748 175.747 174.900 0.165 0.000 1.236 384 G CA -0.563 44.621 45.100 0.141 0.000 0.958 384 G HN 0.792 nan 8.290 nan 0.000 0.512 385 R N -0.532 120.007 120.500 0.065 0.000 2.148 385 R HA -0.093 4.247 4.340 0.000 0.000 0.227 385 R C 1.460 177.835 176.300 0.125 0.000 1.103 385 R CA 1.709 57.802 56.100 -0.012 0.000 0.983 385 R CB -0.119 30.029 30.300 -0.253 0.000 0.874 385 R HN 0.634 nan 8.270 nan 0.000 0.451 386 D N 0.311 120.776 120.400 0.108 0.000 2.336 386 D HA -0.058 4.582 4.640 0.000 0.000 0.229 386 D C 0.545 176.938 176.300 0.155 0.000 1.061 386 D CA -0.145 53.964 54.000 0.181 0.000 0.875 386 D CB -0.231 40.644 40.800 0.124 0.000 0.904 386 D HN 0.003 nan 8.370 nan 0.000 0.525 387 V N 0.350 120.289 119.914 0.041 0.000 2.901 387 V HA -0.016 4.104 4.120 0.000 0.000 0.307 387 V C -0.122 175.725 176.094 -0.412 0.000 1.084 387 V CA -0.261 61.886 62.300 -0.254 0.000 1.184 387 V CB 0.977 32.555 31.823 -0.408 0.000 0.941 387 V HN 0.553 nan 8.190 nan 0.000 0.493 388 C N 7.747 126.678 119.300 -0.614 0.000 2.344 388 C HA 0.581 5.041 4.460 0.000 0.000 0.326 388 C C -0.552 174.141 174.990 -0.496 0.000 1.201 388 C CA -0.999 57.659 59.018 -0.600 0.000 1.410 388 C CB -0.522 26.822 27.740 -0.661 0.000 2.070 388 C HN 0.853 nan 8.230 nan 0.000 0.445 389 Y N 4.189 124.366 120.300 -0.205 0.000 2.308 389 Y HA 0.581 5.131 4.550 0.000 0.000 0.329 389 Y C 0.450 176.080 175.900 -0.451 0.000 1.111 389 Y CA -0.682 57.252 58.100 -0.277 0.000 1.179 389 Y CB 1.335 39.709 38.460 -0.144 0.000 1.201 389 Y HN 0.401 nan 8.280 nan 0.000 0.483 390 V N 2.803 122.570 119.914 -0.245 0.000 2.487 390 V HA 0.601 4.721 4.120 0.000 0.000 0.298 390 V C -0.187 175.742 176.094 -0.274 0.000 1.028 390 V CA -0.466 61.653 62.300 -0.301 0.000 0.860 390 V CB 1.731 33.392 31.823 -0.269 0.000 0.991 390 V HN 0.911 nan 8.190 nan 0.000 0.427 391 T N 2.367 116.759 114.554 -0.270 0.000 2.739 391 T HA 0.554 4.904 4.350 0.000 0.000 0.303 391 T C 0.126 174.789 174.700 -0.061 0.000 1.389 391 T CA 0.512 62.521 62.100 -0.151 0.000 1.001 391 T CB 2.264 70.999 68.868 -0.222 0.000 1.436 391 T HN 0.673 nan 8.240 nan 0.000 0.500 392 T N 0.777 115.313 114.554 -0.030 0.000 3.426 392 T HA 0.588 4.938 4.350 0.000 0.000 0.195 392 T C -0.449 174.186 174.700 -0.108 0.000 0.963 392 T CA -0.119 61.916 62.100 -0.109 0.000 1.154 392 T CB 0.088 68.938 68.868 -0.031 0.000 1.377 392 T HN 0.627 nan 8.240 nan 0.000 0.342 393 I N -0.177 120.363 120.570 -0.050 0.000 2.908 393 I HA 0.561 4.731 4.170 0.000 0.000 0.300 393 I C -1.402 174.726 176.117 0.018 0.000 1.385 393 I CA 0.118 61.398 61.300 -0.032 0.000 1.004 393 I CB 1.940 39.897 38.000 -0.073 0.000 1.309 393 I HN 0.752 nan 8.210 nan 0.000 0.449 394 G N 4.393 113.211 108.800 0.030 0.000 2.353 394 G HA2 -0.002 3.958 3.960 0.000 0.000 0.424 394 G HA3 -0.002 3.958 3.960 0.000 0.000 0.424 394 G C -0.149 174.784 174.900 0.055 0.000 1.320 394 G CA -0.414 44.719 45.100 0.055 0.000 0.995 394 G HN 0.677 nan 8.290 nan 0.000 0.580 395 L N 0.929 122.186 121.223 0.058 0.000 2.131 395 L HA -0.094 4.246 4.340 0.000 0.000 0.210 395 L C 3.314 180.252 176.870 0.113 0.000 1.092 395 L CA 2.277 57.153 54.840 0.060 0.000 0.759 395 L CB -0.711 41.372 42.059 0.039 0.000 0.903 395 L HN 0.836 nan 8.230 nan 0.000 0.435 396 S N 1.173 116.958 115.700 0.142 0.000 2.359 396 S HA -0.324 4.146 4.470 0.000 0.000 0.223 396 S C 1.867 176.581 174.600 0.191 0.000 1.039 396 S CA 1.732 60.061 58.200 0.215 0.000 1.042 396 S CB -0.597 62.713 63.200 0.183 0.000 0.915 396 S HN 0.629 nan 8.310 nan 0.000 0.439 397 Q N 1.060 120.932 119.800 0.120 0.000 2.269 397 Q HA 0.295 4.635 4.340 0.000 0.000 0.201 397 Q C 1.956 177.999 176.000 0.071 0.000 0.946 397 Q CA 0.905 56.777 55.803 0.116 0.000 0.877 397 Q CB -0.775 28.031 28.738 0.112 0.000 0.963 397 Q HN 0.627 nan 8.270 nan 0.000 0.472 398 I N 1.216 121.800 120.570 0.023 0.000 2.142 398 I HA -0.247 3.923 4.170 0.000 0.000 0.240 398 I C 2.419 178.469 176.117 -0.112 0.000 1.078 398 I CA 1.278 62.556 61.300 -0.036 0.000 1.343 398 I CB -0.534 37.452 38.000 -0.024 0.000 1.046 398 I HN 0.419 nan 8.210 nan 0.000 0.405 399 A N 0.582 123.336 122.820 -0.110 0.000 1.933 399 A HA -0.138 4.182 4.320 0.000 0.000 0.218 399 A C 2.510 179.688 177.584 -0.677 0.000 1.175 399 A CA 1.733 53.636 52.037 -0.223 0.000 0.628 399 A CB -0.787 18.230 19.000 0.028 0.000 0.814 399 A HN 0.453 nan 8.150 nan 0.000 0.444 400 A N 0.015 122.358 122.820 -0.794 0.000 1.877 400 A HA 0.128 4.448 4.320 0.000 0.000 0.216 400 A C 2.501 179.921 177.584 -0.272 0.000 1.186 400 A CA 2.126 53.708 52.037 -0.758 0.000 0.620 400 A CB -1.038 17.875 19.000 -0.144 0.000 0.822 400 A HN 1.089 nan 8.150 nan 0.000 0.443 401 A N -0.168 122.566 122.820 -0.145 0.000 1.972 401 A HA -0.023 4.297 4.320 0.000 0.000 0.219 401 A C 1.586 178.865 177.584 -0.509 0.000 1.169 401 A CA 1.326 53.160 52.037 -0.338 0.000 0.635 401 A CB -0.508 18.316 19.000 -0.295 0.000 0.810 401 A HN 0.836 nan 8.150 nan 0.000 0.446 405 H N 0.421 119.618 119.070 0.211 0.000 2.717 405 H HA 0.761 5.317 4.556 0.000 0.000 0.366 405 H C -1.276 173.844 175.328 -0.346 0.000 1.132 405 H CA -0.562 55.431 56.048 -0.090 0.000 1.180 405 H CB 2.877 32.457 29.762 -0.304 0.000 1.678 405 H HN 0.184 nan 8.280 nan 0.000 0.537 406 V N 2.865 122.354 119.914 -0.708 0.000 2.876 406 V HA 0.246 4.366 4.120 0.000 0.000 0.312 406 V C -0.531 174.980 176.094 -0.972 0.000 1.085 406 V CA -0.404 61.470 62.300 -0.709 0.000 0.945 406 V CB 2.018 33.289 31.823 -0.920 0.000 1.017 406 V HN 0.702 nan 8.190 nan 0.000 0.428 407 F N 2.136 121.990 119.950 -0.161 0.000 2.772 407 F HA 0.519 5.046 4.527 0.000 0.000 0.316 407 F C 0.382 176.061 175.800 -0.202 0.000 1.114 407 F CA -0.231 57.680 58.000 -0.149 0.000 1.191 407 F CB 0.691 39.617 39.000 -0.122 0.000 1.065 407 F HN 0.326 nan 8.300 nan 0.000 0.534 408 K N 0.905 121.186 120.400 -0.198 0.000 2.579 408 K HA 0.175 4.495 4.320 0.000 0.000 0.284 408 K C -1.668 174.800 176.600 -0.220 0.000 0.990 408 K CA -0.862 55.250 56.287 -0.292 0.000 0.880 408 K CB 1.554 33.676 32.500 -0.630 0.000 1.488 408 K HN 0.014 nan 8.250 nan 0.000 0.425 409 D N 2.438 122.768 120.400 -0.117 0.000 2.345 409 D HA 0.132 4.772 4.640 0.000 0.000 0.247 409 D C -0.506 175.831 176.300 0.061 0.000 1.108 409 D CA 0.005 53.996 54.000 -0.014 0.000 0.894 409 D CB 0.978 41.780 40.800 0.004 0.000 1.203 409 D HN 0.709 nan 8.370 nan 0.000 0.430 410 R N 0.418 120.981 120.500 0.104 0.000 3.776 410 R HA -0.179 4.161 4.340 0.000 0.000 0.312 410 R C 0.223 176.645 176.300 0.204 0.000 1.181 410 R CA 0.712 56.888 56.100 0.128 0.000 0.836 410 R CB -2.535 27.817 30.300 0.086 0.000 1.324 410 R HN 0.704 nan 8.270 nan 0.000 0.501 411 H N -1.759 117.287 119.070 -0.040 0.000 2.542 411 H HA 0.074 4.630 4.556 0.000 0.000 0.283 411 H C -0.125 175.193 175.328 -0.016 0.000 1.059 411 H CA -0.143 55.856 56.048 -0.081 0.000 1.162 411 H CB 0.557 30.252 29.762 -0.112 0.000 1.539 411 H HN 0.272 nan 8.280 nan 0.000 0.543 412 W N 2.539 123.784 121.300 -0.091 0.000 2.521 412 W HA 0.273 4.933 4.660 0.000 0.000 0.310 412 W C -1.823 174.702 176.519 0.010 0.000 1.000 412 W CA -0.670 56.625 57.345 -0.084 0.000 1.353 412 W CB 0.805 30.162 29.460 -0.172 0.000 1.276 412 W HN -0.087 nan 8.180 nan 0.000 0.417 413 I N 5.925 126.320 120.570 -0.292 0.000 2.306 413 I HA 0.205 4.375 4.170 0.000 0.000 0.288 413 I C -0.286 175.698 176.117 -0.222 0.000 1.036 413 I CA -0.327 60.885 61.300 -0.148 0.000 1.221 413 I CB 0.592 38.537 38.000 -0.092 0.000 1.385 413 I HN 0.389 nan 8.210 nan 0.000 0.472 414 N N 5.799 124.396 118.700 -0.171 0.000 2.425 414 N HA 0.228 4.968 4.740 0.000 0.000 0.289 414 N C -0.611 174.651 175.510 -0.414 0.000 1.074 414 N CA -0.566 52.300 53.050 -0.307 0.000 0.905 414 N CB 1.690 40.065 38.487 -0.186 0.000 1.586 414 N HN 0.582 nan 8.380 nan 0.000 0.490 415 C N 2.279 121.008 119.300 -0.952 0.000 2.485 415 C HA 0.550 5.010 4.460 0.000 0.000 0.408 415 C C 1.853 176.533 174.990 -0.517 0.000 1.034 415 C CA -0.465 58.000 59.018 -0.922 0.000 1.267 415 C CB -1.258 25.496 27.740 -1.643 0.000 1.703 415 C HN 0.710 nan 8.230 nan 0.000 0.530 416 G N 1.714 110.339 108.800 -0.291 0.000 2.443 416 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 416 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 416 G C 1.603 176.403 174.900 -0.168 0.000 1.131 416 G CA 1.070 46.070 45.100 -0.167 0.000 0.775 416 G HN 0.667 nan 8.290 nan 0.000 0.547 417 Q N -0.260 119.414 119.800 -0.210 0.000 2.349 417 Q HA 0.456 4.796 4.340 0.000 0.000 0.209 417 Q C 2.258 178.132 176.000 -0.210 0.000 0.920 417 Q CA 1.332 57.031 55.803 -0.173 0.000 0.901 417 Q CB -0.024 28.622 28.738 -0.153 0.000 1.021 417 Q HN 0.260 nan 8.270 nan 0.000 0.519 418 A N -0.548 122.057 122.820 -0.359 0.000 1.993 418 A HA 0.464 4.784 4.320 0.000 0.000 0.207 418 A C 1.418 178.838 177.584 -0.273 0.000 1.224 418 A CA 0.484 52.278 52.037 -0.405 0.000 0.749 418 A CB -0.606 17.890 19.000 -0.839 0.000 0.884 418 A HN 0.551 nan 8.150 nan 0.000 0.467 419 G N 1.394 109.968 108.800 -0.377 0.000 2.395 419 G HA2 -0.193 3.767 3.960 0.000 0.000 0.292 419 G HA3 -0.193 3.767 3.960 0.000 0.000 0.292 419 G C -1.990 172.750 174.900 -0.267 0.000 0.953 419 G CA 0.151 45.043 45.100 -0.348 0.000 1.207 419 G HN 0.513 nan 8.290 nan 0.000 0.503 420 P HA 0.356 nan 4.420 nan 0.000 0.282 420 P C 0.796 177.972 177.300 -0.207 0.000 1.262 420 P CA -0.406 62.594 63.100 -0.166 0.000 0.773 420 P CB 1.073 32.732 31.700 -0.069 0.000 0.879 421 L N 2.686 123.702 121.223 -0.345 0.000 2.514 421 L HA 0.202 4.542 4.340 0.000 0.000 0.280 421 L C 1.811 178.398 176.870 -0.471 0.000 1.223 421 L CA 1.328 55.791 54.840 -0.627 0.000 0.864 421 L CB -0.508 40.706 42.059 -1.408 0.000 1.118 421 L HN 0.827 nan 8.230 nan 0.000 0.494 422 G N 1.740 110.405 108.800 -0.225 0.000 2.194 422 G HA2 -0.301 3.659 3.960 0.000 0.000 0.236 422 G HA3 -0.301 3.659 3.960 0.000 0.000 0.236 422 G C 0.402 175.341 174.900 0.066 0.000 0.987 422 G CA 0.352 45.474 45.100 0.036 0.000 0.635 422 G HN 0.820 nan 8.290 nan 0.000 0.520 423 W N 1.900 123.068 121.300 -0.219 0.000 2.388 423 W HA 0.038 4.698 4.660 0.000 0.000 0.294 423 W C 2.487 178.894 176.519 -0.187 0.000 1.212 423 W CA 2.769 59.907 57.345 -0.345 0.000 1.271 423 W CB -0.189 28.996 29.460 -0.457 0.000 1.126 423 W HN 0.189 nan 8.180 nan 0.000 0.535 424 T N 1.033 115.659 114.554 0.120 0.000 2.674 424 T HA -0.263 4.087 4.350 0.000 0.000 0.265 424 T C 1.793 176.469 174.700 -0.040 0.000 1.039 424 T CA 2.104 64.249 62.100 0.074 0.000 1.150 424 T CB -0.599 68.390 68.868 0.201 0.000 0.864 424 T HN 0.116 nan 8.240 nan 0.000 0.427 425 I N 1.906 122.520 120.570 0.073 0.000 2.099 425 I HA -0.132 4.038 4.170 0.000 0.000 0.239 425 I C -0.408 175.617 176.117 -0.152 0.000 1.066 425 I CA 1.300 62.643 61.300 0.071 0.000 1.324 425 I CB -1.423 36.593 38.000 0.028 0.000 1.037 425 I HN 0.205 nan 8.210 nan 0.000 0.401 426 P HA -0.172 nan 4.420 nan 0.000 0.217 426 P C 1.447 178.453 177.300 -0.490 0.000 1.150 426 P CA 2.072 64.990 63.100 -0.303 0.000 0.832 426 P CB -0.076 31.475 31.700 -0.248 0.000 0.787 427 A N 0.754 123.158 122.820 -0.694 0.000 1.908 427 A HA -0.138 4.182 4.320 0.000 0.000 0.218 427 A C 2.520 179.727 177.584 -0.627 0.000 1.181 427 A CA 2.518 54.006 52.037 -0.916 0.000 0.627 427 A CB -1.622 16.356 19.000 -1.704 0.000 0.818 427 A HN 0.231 nan 8.150 nan 0.000 0.445 428 A N -0.255 122.221 122.820 -0.572 0.000 1.883 428 A HA -0.101 4.219 4.320 0.000 0.000 0.217 428 A C 2.180 179.408 177.584 -0.593 0.000 1.186 428 A CA 1.632 53.285 52.037 -0.641 0.000 0.624 428 A CB -0.688 17.743 19.000 -0.948 0.000 0.822 428 A HN 0.493 nan 8.150 nan 0.000 0.444 429 L N -0.738 120.187 121.223 -0.496 0.000 2.083 429 L HA -0.129 4.211 4.340 0.000 0.000 0.209 429 L C 2.802 179.545 176.870 -0.211 0.000 1.083 429 L CA 1.011 55.681 54.840 -0.283 0.000 0.752 429 L CB -0.761 41.199 42.059 -0.165 0.000 0.899 429 L HN 0.505 nan 8.230 nan 0.000 0.433 430 G N -0.505 108.092 108.800 -0.338 0.000 2.408 430 G HA2 -0.174 3.787 3.960 0.000 0.000 0.217 430 G HA3 -0.174 3.787 3.960 0.000 0.000 0.217 430 G C 1.592 176.448 174.900 -0.073 0.000 1.150 430 G CA 0.810 45.750 45.100 -0.266 0.000 0.776 430 G HN 0.185 nan 8.290 nan 0.000 0.542 431 V N 0.548 120.341 119.914 -0.202 0.000 2.343 431 V HA -0.211 3.909 4.120 0.000 0.000 0.247 431 V C 3.039 179.049 176.094 -0.140 0.000 1.051 431 V CA 1.773 63.957 62.300 -0.192 0.000 1.036 431 V CB -0.681 30.992 31.823 -0.250 0.000 0.654 431 V HN 0.494 nan 8.190 nan 0.000 0.451 432 C N 0.305 119.527 119.300 -0.129 0.000 2.425 432 C HA -0.071 4.389 4.460 0.000 0.000 0.277 432 C C 3.073 178.071 174.990 0.014 0.000 1.280 432 C CA 0.751 59.734 59.018 -0.058 0.000 1.744 432 C CB -1.356 26.363 27.740 -0.035 0.000 1.989 432 C HN 0.630 nan 8.230 nan 0.000 0.491 433 A N 0.319 123.189 122.820 0.084 0.000 1.969 433 A HA 0.157 4.477 4.320 0.000 0.000 0.218 433 A C 2.317 180.013 177.584 0.186 0.000 1.169 433 A CA 1.787 53.933 52.037 0.182 0.000 0.635 433 A CB -0.660 18.550 19.000 0.350 0.000 0.810 433 A HN 0.560 nan 8.150 nan 0.000 0.445 434 A N -1.370 121.482 122.820 0.054 0.000 1.968 434 A HA 0.091 4.411 4.320 0.000 0.000 0.217 434 A C 0.772 178.259 177.584 -0.162 0.000 1.169 434 A CA 1.538 53.400 52.037 -0.292 0.000 0.638 434 A CB -0.013 18.605 19.000 -0.636 0.000 0.812 434 A HN 0.376 nan 8.150 nan 0.000 0.446 435 D N -2.529 117.814 120.400 -0.094 0.000 2.337 435 D HA 0.322 4.962 4.640 0.000 0.000 0.238 435 D C -2.550 173.728 176.300 -0.037 0.000 1.331 435 D CA -1.458 52.502 54.000 -0.067 0.000 0.967 435 D CB 1.238 41.982 40.800 -0.092 0.000 1.382 435 D HN -0.116 nan 8.370 nan 0.000 0.549 436 P HA -0.067 nan 4.420 nan 0.000 0.228 436 P C 1.008 178.310 177.300 0.004 0.000 1.151 436 P CA 0.666 63.772 63.100 0.010 0.000 0.770 436 P CB 0.387 32.102 31.700 0.024 0.000 0.786 437 K N -0.960 119.436 120.400 -0.007 0.000 2.400 437 K HA 0.055 4.375 4.320 0.000 0.000 0.194 437 K C 0.944 177.530 176.600 -0.024 0.000 1.033 437 K CA 0.012 56.295 56.287 -0.006 0.000 1.021 437 K CB -0.031 32.469 32.500 -0.000 0.000 0.808 437 K HN 0.051 nan 8.250 nan 0.000 0.505 438 R N 2.493 122.961 120.500 -0.054 0.000 2.401 438 R HA -0.010 4.330 4.340 0.000 0.000 0.299 438 R C -0.023 176.212 176.300 -0.108 0.000 1.064 438 R CA 0.056 56.091 56.100 -0.108 0.000 1.000 438 R CB 0.000 30.205 30.300 -0.159 0.000 0.973 438 R HN -0.137 nan 8.270 nan 0.000 0.438 439 N N 4.078 122.698 118.700 -0.133 0.000 2.895 439 N HA 0.058 4.798 4.740 0.000 0.000 0.277 439 N C -1.310 174.066 175.510 -0.224 0.000 1.185 439 N CA -0.142 52.833 53.050 -0.127 0.000 1.106 439 N CB 0.215 38.648 38.487 -0.090 0.000 1.422 439 N HN 0.286 nan 8.380 nan 0.000 0.521 440 V N 2.527 122.339 119.914 -0.169 0.000 2.488 440 V HA 0.265 4.385 4.120 0.000 0.000 0.277 440 V C 0.144 176.154 176.094 -0.140 0.000 1.046 440 V CA -0.462 61.721 62.300 -0.195 0.000 0.986 440 V CB 1.244 32.967 31.823 -0.167 0.000 0.989 440 V HN 0.176 nan 8.190 nan 0.000 0.475 441 V N 4.456 124.236 119.914 -0.224 0.000 2.525 441 V HA 0.753 4.873 4.120 0.000 0.000 0.299 441 V C 0.176 176.241 176.094 -0.049 0.000 1.034 441 V CA -0.541 61.656 62.300 -0.173 0.000 0.863 441 V CB 1.725 33.250 31.823 -0.498 0.000 0.999 441 V HN 0.982 nan 8.190 nan 0.000 0.423 442 A N 5.546 128.337 122.820 -0.048 0.000 2.312 442 A HA 0.971 5.291 4.320 0.000 0.000 0.328 442 A C -0.877 176.584 177.584 -0.206 0.000 1.158 442 A CA -0.474 51.425 52.037 -0.231 0.000 0.821 442 A CB 0.858 19.553 19.000 -0.508 0.000 1.170 442 A HN 0.725 nan 8.150 nan 0.000 0.490 443 I N 0.890 121.388 120.570 -0.121 0.000 2.436 443 I HA 0.513 4.683 4.170 0.000 0.000 0.289 443 I C 0.110 176.299 176.117 0.119 0.000 1.010 443 I CA 0.245 61.570 61.300 0.043 0.000 1.098 443 I CB 2.100 40.165 38.000 0.108 0.000 1.266 443 I HN 0.434 nan 8.210 nan 0.000 0.434 444 S N 2.371 118.219 115.700 0.246 0.000 2.569 444 S HA 0.800 5.270 4.470 0.000 0.000 0.280 444 S C -0.021 174.693 174.600 0.190 0.000 1.111 444 S CA -0.819 57.554 58.200 0.289 0.000 0.887 444 S CB 2.014 65.536 63.200 0.537 0.000 1.095 444 S HN 0.845 nan 8.310 nan 0.000 0.476 445 G N 0.483 109.390 108.800 0.178 0.000 2.580 445 G HA2 0.326 4.286 3.960 0.000 0.000 0.278 445 G HA3 0.326 4.286 3.960 0.000 0.000 0.278 445 G C 0.559 175.559 174.900 0.167 0.000 1.212 445 G CA -0.475 44.715 45.100 0.150 0.000 0.939 445 G HN 0.757 nan 8.290 nan 0.000 0.513 446 D N -0.587 119.908 120.400 0.158 0.000 2.144 446 D HA -0.171 4.469 4.640 0.000 0.000 0.199 446 D C 1.831 178.372 176.300 0.401 0.000 0.984 446 D CA 0.818 54.929 54.000 0.185 0.000 0.834 446 D CB -0.217 40.733 40.800 0.249 0.000 0.955 446 D HN 0.242 nan 8.370 nan 0.000 0.465 447 F N 1.908 121.987 119.950 0.216 0.000 2.128 447 F HA -0.077 4.450 4.527 0.000 0.000 0.295 447 F C 2.018 177.979 175.800 0.268 0.000 1.100 447 F CA 1.327 59.481 58.000 0.258 0.000 1.260 447 F CB -0.553 38.569 39.000 0.203 0.000 1.009 447 F HN -0.126 nan 8.300 nan 0.000 0.476 448 D N -0.570 119.960 120.400 0.216 0.000 2.123 448 D HA -0.304 4.336 4.640 0.000 0.000 0.196 448 D C 2.231 178.620 176.300 0.149 0.000 0.992 448 D CA 1.462 55.489 54.000 0.046 0.000 0.833 448 D CB -0.619 40.236 40.800 0.091 0.000 0.954 448 D HN 0.262 nan 8.370 nan 0.000 0.455 449 F N 0.795 120.784 119.950 0.066 0.000 2.161 449 F HA -0.132 4.395 4.527 0.000 0.000 0.300 449 F C 2.338 178.174 175.800 0.059 0.000 1.089 449 F CA 1.543 59.549 58.000 0.010 0.000 1.282 449 F CB -0.192 38.747 39.000 -0.102 0.000 1.010 449 F HN 0.056 nan 8.300 nan 0.000 0.485 450 Q N -1.311 118.612 119.800 0.206 0.000 2.137 450 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 450 Q C 2.145 178.181 176.000 0.060 0.000 0.960 450 Q CA 1.140 57.029 55.803 0.144 0.000 0.847 450 Q CB -0.349 28.541 28.738 0.253 0.000 0.915 450 Q HN 0.338 nan 8.270 nan 0.000 0.448 451 F N 0.783 120.631 119.950 -0.171 0.000 2.063 451 F HA -0.224 4.303 4.527 0.000 0.000 0.298 451 F C 1.294 177.020 175.800 -0.124 0.000 1.105 451 F CA 1.356 59.247 58.000 -0.182 0.000 1.215 451 F CB 0.052 38.937 39.000 -0.192 0.000 0.972 451 F HN 0.024 nan 8.300 nan 0.000 0.483 452 L N -0.408 120.854 121.223 0.065 0.000 3.083 452 L HA 0.219 4.559 4.340 0.000 0.000 0.286 452 L C 1.266 178.079 176.870 -0.096 0.000 1.307 452 L CA -0.174 54.657 54.840 -0.015 0.000 0.897 452 L CB 0.380 42.434 42.059 -0.010 0.000 1.306 452 L HN 0.137 nan 8.230 nan 0.000 0.569 453 I N 1.080 121.563 120.570 -0.144 0.000 2.361 453 I HA -0.261 3.909 4.170 0.000 0.000 0.251 453 I C 2.527 178.549 176.117 -0.159 0.000 1.133 453 I CA 1.388 62.523 61.300 -0.275 0.000 1.413 453 I CB 0.303 38.176 38.000 -0.210 0.000 1.073 453 I HN 0.533 nan 8.210 nan 0.000 0.424 454 E N 0.493 120.656 120.200 -0.062 0.000 2.338 454 E HA -0.247 4.103 4.350 0.000 0.000 0.197 454 E C 1.362 177.963 176.600 0.003 0.000 1.007 454 E CA 0.942 57.334 56.400 -0.014 0.000 0.849 454 E CB -0.554 29.157 29.700 0.018 0.000 0.774 454 E HN 0.532 nan 8.360 nan 0.000 0.506 455 E N 1.101 121.295 120.200 -0.011 0.000 2.338 455 E HA -0.024 4.326 4.350 0.000 0.000 0.197 455 E C 2.284 178.907 176.600 0.037 0.000 1.007 455 E CA 0.232 56.641 56.400 0.015 0.000 0.849 455 E CB -0.377 29.316 29.700 -0.012 0.000 0.774 455 E HN 0.397 nan 8.360 nan 0.000 0.506 456 L N 0.434 121.662 121.223 0.008 0.000 2.081 456 L HA -0.205 4.135 4.340 0.000 0.000 0.212 456 L C 2.372 179.289 176.870 0.078 0.000 1.080 456 L CA 1.306 56.176 54.840 0.050 0.000 0.754 456 L CB -0.564 41.498 42.059 0.005 0.000 0.893 456 L HN 0.079 nan 8.230 nan 0.000 0.433 457 A N -0.613 122.244 122.820 0.063 0.000 2.067 457 A HA -0.087 4.233 4.320 0.000 0.000 0.219 457 A C 2.293 179.946 177.584 0.114 0.000 1.158 457 A CA 1.258 53.337 52.037 0.071 0.000 0.661 457 A CB -0.545 18.486 19.000 0.051 0.000 0.801 457 A HN 0.224 nan 8.150 nan 0.000 0.452 458 V N -0.167 119.841 119.914 0.156 0.000 2.307 458 V HA -0.167 3.953 4.120 0.000 0.000 0.245 458 V C 2.814 179.093 176.094 0.309 0.000 1.045 458 V CA 1.903 64.369 62.300 0.275 0.000 1.024 458 V CB -1.418 30.531 31.823 0.210 0.000 0.651 458 V HN 0.579 nan 8.190 nan 0.000 0.449 459 G N -0.574 108.357 108.800 0.217 0.000 2.448 459 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 459 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 459 G C 1.665 176.675 174.900 0.184 0.000 1.127 459 G CA 1.116 46.349 45.100 0.221 0.000 0.766 459 G HN 0.610 nan 8.290 nan 0.000 0.552 460 A N 0.105 123.007 122.820 0.137 0.000 1.878 460 A HA 0.073 4.393 4.320 0.000 0.000 0.213 460 A C 2.235 179.847 177.584 0.048 0.000 1.192 460 A CA 1.750 53.840 52.037 0.088 0.000 0.619 460 A CB -0.483 18.553 19.000 0.060 0.000 0.837 460 A HN 0.421 nan 8.150 nan 0.000 0.446 461 Q N -1.032 118.771 119.800 0.006 0.000 1.993 461 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 461 Q C -0.333 175.481 176.000 -0.310 0.000 0.984 461 Q CA 1.038 56.726 55.803 -0.191 0.000 0.837 461 Q CB -0.189 28.356 28.738 -0.323 0.000 0.902 461 Q HN 0.502 nan 8.270 nan 0.000 0.423 462 F N 1.024 121.011 119.950 0.061 0.000 2.375 462 F HA 0.234 4.761 4.527 0.000 0.000 0.333 462 F C -0.023 175.819 175.800 0.070 0.000 1.104 462 F CA -0.782 57.255 58.000 0.062 0.000 1.149 462 F CB 0.657 39.694 39.000 0.063 0.000 1.190 462 F HN -0.005 nan 8.300 nan 0.000 0.533 463 N N 2.685 121.515 118.700 0.215 0.000 3.083 463 N HA 0.334 5.074 4.740 0.000 0.000 0.260 463 N C -1.097 174.511 175.510 0.162 0.000 1.163 463 N CA 0.005 53.147 53.050 0.154 0.000 1.060 463 N CB 0.007 38.559 38.487 0.108 0.000 1.345 463 N HN 0.400 nan 8.380 nan 0.000 0.515 464 I N 2.764 123.446 120.570 0.188 0.000 2.412 464 I HA 0.308 4.478 4.170 0.000 0.000 0.279 464 I C -2.166 174.079 176.117 0.214 0.000 1.063 464 I CA -1.980 59.429 61.300 0.182 0.000 1.193 464 I CB 1.025 39.135 38.000 0.183 0.000 1.370 464 I HN 0.116 nan 8.210 nan 0.000 0.479 465 P HA 0.334 nan 4.420 nan 0.000 0.288 465 P C -1.422 176.034 177.300 0.260 0.000 1.267 465 P CA -0.085 63.121 63.100 0.178 0.000 0.815 465 P CB 1.157 32.931 31.700 0.123 0.000 0.989 466 Y N 0.082 120.419 120.300 0.061 0.000 2.750 466 Y HA 0.633 5.183 4.550 0.000 0.000 0.335 466 Y C -1.777 174.167 175.900 0.074 0.000 1.252 466 Y CA -1.390 56.728 58.100 0.031 0.000 1.064 466 Y CB 0.590 39.043 38.460 -0.011 0.000 1.321 466 Y HN 0.115 nan 8.280 nan 0.000 0.451 467 I N 2.103 122.651 120.570 -0.037 0.000 2.354 467 I HA 0.286 4.456 4.170 0.000 0.000 0.292 467 I C -1.094 175.022 176.117 -0.003 0.000 0.989 467 I CA -0.524 60.745 61.300 -0.053 0.000 1.188 467 I CB 1.340 39.401 38.000 0.101 0.000 1.342 467 I HN 0.723 nan 8.210 nan 0.000 0.457 468 H N 5.421 124.432 119.070 -0.098 0.000 2.595 468 H HA 0.445 5.001 4.556 0.000 0.000 0.313 468 H C -1.026 174.369 175.328 0.112 0.000 1.023 468 H CA -0.608 55.499 56.048 0.099 0.000 1.218 468 H CB 1.159 31.008 29.762 0.144 0.000 1.403 468 H HN 0.285 nan 8.280 nan 0.000 0.477 469 V N 7.209 127.285 119.914 0.269 0.000 2.432 469 V HA 0.078 4.198 4.120 0.000 0.000 0.271 469 V C 0.107 176.325 176.094 0.207 0.000 1.046 469 V CA -0.390 62.067 62.300 0.260 0.000 0.945 469 V CB 0.860 32.860 31.823 0.295 0.000 0.992 469 V HN 0.630 nan 8.190 nan 0.000 0.471 470 L N 7.327 128.562 121.223 0.021 0.000 2.294 470 L HA 0.598 4.938 4.340 0.000 0.000 0.283 470 L C -0.295 176.495 176.870 -0.133 0.000 1.015 470 L CA -0.702 54.035 54.840 -0.172 0.000 0.831 470 L CB 1.603 43.281 42.059 -0.635 0.000 1.217 470 L HN 0.627 nan 8.230 nan 0.000 0.420 471 V N 1.909 121.793 119.914 -0.050 0.000 2.333 471 V HA 0.493 4.613 4.120 0.000 0.000 0.274 471 V C -0.346 175.748 176.094 -0.001 0.000 1.028 471 V CA -0.525 61.758 62.300 -0.028 0.000 0.851 471 V CB 1.092 32.917 31.823 0.004 0.000 1.000 471 V HN 0.782 nan 8.190 nan 0.000 0.456 472 N N 4.799 123.504 118.700 0.007 0.000 2.469 472 N HA 0.375 5.115 4.740 0.000 0.000 0.253 472 N C 0.213 175.858 175.510 0.225 0.000 0.970 472 N CA -0.374 52.738 53.050 0.103 0.000 0.940 472 N CB 1.502 40.053 38.487 0.108 0.000 1.128 472 N HN 0.914 nan 8.380 nan 0.000 0.503 473 N N 2.827 121.647 118.700 0.200 0.000 2.200 473 N HA 0.149 4.889 4.740 0.000 0.000 0.224 473 N C 0.148 175.697 175.510 0.064 0.000 1.179 473 N CA 0.144 53.301 53.050 0.179 0.000 0.877 473 N CB 0.115 38.685 38.487 0.139 0.000 1.072 473 N HN 0.443 nan 8.380 nan 0.000 0.519 474 A N -0.758 122.094 122.820 0.052 0.000 2.704 474 A HA -0.245 4.075 4.320 0.000 0.000 0.299 474 A C -0.877 176.621 177.584 -0.143 0.000 1.507 474 A CA 0.922 52.908 52.037 -0.086 0.000 0.776 474 A CB -2.592 16.181 19.000 -0.379 0.000 1.027 474 A HN 0.614 nan 8.150 nan 0.000 0.475 475 Y N -2.429 117.839 120.300 -0.054 0.000 2.581 475 Y HA 0.494 5.044 4.550 0.000 0.000 0.337 475 Y C 0.329 176.166 175.900 -0.105 0.000 1.108 475 Y CA -1.038 57.008 58.100 -0.090 0.000 1.033 475 Y CB 1.350 39.761 38.460 -0.083 0.000 1.318 475 Y HN 0.185 nan 8.280 nan 0.000 0.459 476 L N 3.831 125.081 121.223 0.045 0.000 2.395 476 L HA 0.161 4.501 4.340 0.000 0.000 0.268 476 L C 1.238 178.141 176.870 0.055 0.000 1.223 476 L CA 0.300 55.106 54.840 -0.056 0.000 1.093 476 L CB -0.333 41.589 42.059 -0.229 0.000 1.349 476 L HN 1.066 nan 8.230 nan 0.000 0.427 477 G N 2.253 111.085 108.800 0.053 0.000 2.480 477 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 477 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 477 G C 1.357 176.222 174.900 -0.058 0.000 1.200 477 G CA 0.483 45.562 45.100 -0.036 0.000 0.782 477 G HN 0.517 nan 8.290 nan 0.000 0.554 478 L N 0.751 121.967 121.223 -0.011 0.000 2.042 478 L HA -0.047 4.293 4.340 0.000 0.000 0.210 478 L C 2.542 179.405 176.870 -0.011 0.000 1.076 478 L CA 1.399 56.232 54.840 -0.011 0.000 0.749 478 L CB -0.354 41.713 42.059 0.014 0.000 0.893 478 L HN 0.148 nan 8.230 nan 0.000 0.432 479 I N -0.504 120.067 120.570 0.002 0.000 2.286 479 I HA -0.205 3.965 4.170 0.000 0.000 0.245 479 I C 2.642 178.765 176.117 0.010 0.000 1.104 479 I CA 1.209 62.517 61.300 0.014 0.000 1.397 479 I CB -1.543 36.463 38.000 0.011 0.000 1.072 479 I HN 0.411 nan 8.210 nan 0.000 0.417 480 R N 1.087 121.580 120.500 -0.011 0.000 2.096 480 R HA -0.269 4.071 4.340 0.000 0.000 0.240 480 R C 2.309 178.564 176.300 -0.076 0.000 1.139 480 R CA 2.248 58.323 56.100 -0.041 0.000 0.952 480 R CB -0.308 29.883 30.300 -0.182 0.000 0.854 480 R HN 0.462 nan 8.270 nan 0.000 0.436 481 Q N 0.193 119.926 119.800 -0.112 0.000 2.084 481 Q HA -0.151 4.190 4.340 0.000 0.000 0.202 481 Q C 1.976 177.944 176.000 -0.053 0.000 0.978 481 Q CA 2.347 58.070 55.803 -0.133 0.000 0.844 481 Q CB -0.082 28.558 28.738 -0.163 0.000 0.898 481 Q HN 0.491 nan 8.270 nan 0.000 0.426 482 S N -0.574 115.129 115.700 0.005 0.000 2.447 482 S HA -0.152 4.318 4.470 0.000 0.000 0.233 482 S C 1.636 176.328 174.600 0.152 0.000 1.006 482 S CA 1.025 59.268 58.200 0.071 0.000 0.957 482 S CB -0.151 63.101 63.200 0.086 0.000 0.773 482 S HN 0.473 nan 8.310 nan 0.000 0.507 483 Q N 0.395 120.274 119.800 0.131 0.000 2.472 483 Q HA 0.155 4.495 4.340 0.000 0.000 0.208 483 Q C 2.174 178.282 176.000 0.180 0.000 0.958 483 Q CA 0.247 56.176 55.803 0.210 0.000 0.932 483 Q CB -0.060 28.758 28.738 0.132 0.000 1.007 483 Q HN 0.613 nan 8.270 nan 0.000 0.508 484 R N 0.376 120.923 120.500 0.079 0.000 2.091 484 R HA -0.148 4.192 4.340 0.000 0.000 0.238 484 R C 2.236 178.553 176.300 0.028 0.000 1.136 484 R CA 1.357 57.477 56.100 0.032 0.000 0.959 484 R CB -0.382 29.904 30.300 -0.023 0.000 0.856 484 R HN 0.180 nan 8.270 nan 0.000 0.437 485 A N 0.301 123.122 122.820 0.000 0.000 2.024 485 A HA -0.129 4.191 4.320 0.000 0.000 0.220 485 A C 1.493 178.910 177.584 -0.278 0.000 1.164 485 A CA 1.182 53.128 52.037 -0.151 0.000 0.643 485 A CB -0.418 18.435 19.000 -0.245 0.000 0.806 485 A HN 0.274 nan 8.150 nan 0.000 0.451 486 F N -0.525 119.429 119.950 0.006 0.000 2.732 486 F HA 0.233 4.760 4.527 0.000 0.000 0.303 486 F C 0.679 176.476 175.800 -0.005 0.000 1.110 486 F CA 0.042 58.042 58.000 0.001 0.000 1.355 486 F CB -0.209 38.794 39.000 0.005 0.000 1.081 486 F HN 0.243 nan 8.300 nan 0.000 0.565 490 Y N 3.111 123.431 120.300 0.033 0.000 2.332 490 Y HA 0.335 4.885 4.550 0.000 0.000 0.325 490 Y C 0.355 176.249 175.900 -0.010 0.000 1.054 490 Y CA -0.691 57.411 58.100 0.004 0.000 1.119 490 Y CB 0.734 39.190 38.460 -0.006 0.000 1.168 490 Y HN 0.542 nan 8.280 nan 0.000 0.439 491 C N 3.465 122.516 119.300 -0.414 0.000 4.456 491 C HA -0.179 4.281 4.460 0.000 0.000 0.288 491 C C 1.358 176.223 174.990 -0.209 0.000 1.374 491 C CA 1.015 59.801 59.018 -0.386 0.000 1.956 491 C CB -2.977 24.454 27.740 -0.514 0.000 1.255 491 C HN 0.995 nan 8.230 nan 0.000 0.788 492 V N -3.883 115.952 119.914 -0.132 0.000 3.477 492 V HA 0.255 4.375 4.120 0.000 0.000 0.297 492 V C 0.652 176.641 176.094 -0.175 0.000 1.433 492 V CA 0.447 62.692 62.300 -0.090 0.000 1.052 492 V CB -0.048 31.820 31.823 0.075 0.000 0.895 492 V HN 0.648 nan 8.190 nan 0.000 0.438 493 Q N 0.617 120.236 119.800 -0.302 0.000 2.243 493 Q HA 0.617 4.957 4.340 0.000 0.000 0.252 493 Q C -0.024 175.805 176.000 -0.286 0.000 0.909 493 Q CA -0.343 55.148 55.803 -0.520 0.000 0.922 493 Q CB 2.480 30.910 28.738 -0.513 0.000 1.215 493 Q HN 0.415 nan 8.270 nan 0.000 0.427 494 L N 0.903 121.977 121.223 -0.249 0.000 2.766 494 L HA 0.335 4.675 4.340 0.000 0.000 0.242 494 L C 0.450 177.335 176.870 0.025 0.000 1.136 494 L CA -0.281 54.538 54.840 -0.035 0.000 0.933 494 L CB 0.604 42.693 42.059 0.049 0.000 1.241 494 L HN 0.557 nan 8.230 nan 0.000 0.522 495 A N 1.287 124.038 122.820 -0.116 0.000 2.440 495 A HA 0.531 4.851 4.320 0.000 0.000 0.251 495 A C -0.506 177.122 177.584 0.073 0.000 1.089 495 A CA 0.122 52.080 52.037 -0.132 0.000 0.779 495 A CB -0.122 18.735 19.000 -0.237 0.000 1.022 495 A HN 0.296 nan 8.150 nan 0.000 0.492 496 F N -0.934 118.991 119.950 -0.041 0.000 2.713 496 F HA 0.551 5.078 4.527 0.000 0.000 0.311 496 F C -0.532 175.271 175.800 0.006 0.000 1.141 496 F CA -1.173 56.813 58.000 -0.023 0.000 0.939 496 F CB 1.136 40.123 39.000 -0.022 0.000 1.325 496 F HN 0.360 nan 8.300 nan 0.000 0.453 497 E N 2.520 122.832 120.200 0.187 0.000 2.104 497 E HA 0.048 4.398 4.350 0.000 0.000 0.278 497 E C -0.738 175.975 176.600 0.188 0.000 1.127 497 E CA -0.061 56.400 56.400 0.101 0.000 0.897 497 E CB 0.423 30.180 29.700 0.096 0.000 1.043 497 E HN 0.536 nan 8.360 nan 0.000 0.410 498 N N 3.913 122.626 118.700 0.022 0.000 2.431 498 N HA -0.020 4.720 4.740 0.000 0.000 0.265 498 N C 1.285 176.854 175.510 0.099 0.000 1.184 498 N CA -0.038 53.074 53.050 0.103 0.000 0.943 498 N CB 0.448 38.907 38.487 -0.047 0.000 1.080 498 N HN 0.501 nan 8.380 nan 0.000 0.477 499 I N 0.862 121.510 120.570 0.130 0.000 2.916 499 I HA -0.106 4.064 4.170 0.000 0.000 0.267 499 I C 0.116 176.264 176.117 0.052 0.000 1.263 499 I CA 1.077 62.424 61.300 0.078 0.000 1.471 499 I CB -0.162 37.878 38.000 0.068 0.000 1.089 499 I HN 0.328 nan 8.210 nan 0.000 0.468 500 N N 0.244 118.976 118.700 0.053 0.000 2.205 500 N HA 0.134 4.874 4.740 0.000 0.000 0.201 500 N C -0.533 174.991 175.510 0.023 0.000 1.128 500 N CA -0.056 53.014 53.050 0.035 0.000 0.867 500 N CB 0.798 39.307 38.487 0.037 0.000 0.996 500 N HN 0.132 nan 8.380 nan 0.000 0.503 501 S N -0.501 115.211 115.700 0.019 0.000 2.461 501 S HA 0.182 4.652 4.470 0.000 0.000 0.216 501 S C 0.276 174.877 174.600 0.002 0.000 1.201 501 S CA -0.670 57.534 58.200 0.006 0.000 1.171 501 S CB 1.308 64.504 63.200 -0.006 0.000 1.169 501 S HN 0.050 nan 8.310 nan 0.000 0.456 502 S N 2.089 117.791 115.700 0.004 0.000 2.402 502 S HA -0.125 4.345 4.470 0.000 0.000 0.229 502 S C 1.678 176.276 174.600 -0.004 0.000 1.021 502 S CA 1.060 59.259 58.200 -0.001 0.000 0.974 502 S CB -0.162 63.033 63.200 -0.007 0.000 0.800 502 S HN 0.698 nan 8.310 nan 0.000 0.484 503 E N 1.603 121.806 120.200 0.005 0.000 2.147 503 E HA -0.145 4.205 4.350 0.000 0.000 0.199 503 E C 2.020 178.673 176.600 0.087 0.000 1.005 503 E CA 1.349 57.767 56.400 0.029 0.000 0.810 503 E CB -0.688 29.052 29.700 0.068 0.000 0.736 503 E HN 0.625 nan 8.360 nan 0.000 0.460 504 V N -1.630 118.312 119.914 0.047 0.000 3.573 504 V HA 0.028 4.148 4.120 0.000 0.000 0.270 504 V C 0.134 176.244 176.094 0.026 0.000 1.221 504 V CA 0.162 62.474 62.300 0.019 0.000 1.163 504 V CB -0.671 31.131 31.823 -0.034 0.000 0.847 504 V HN 0.225 nan 8.190 nan 0.000 0.468 505 N N 1.311 120.034 118.700 0.040 0.000 2.725 505 N HA -0.205 4.535 4.740 0.000 0.000 0.251 505 N C 1.107 176.718 175.510 0.167 0.000 1.031 505 N CA 1.313 54.410 53.050 0.078 0.000 0.720 505 N CB -1.508 37.022 38.487 0.070 0.000 0.930 505 N HN 1.393 nan 8.380 nan 0.000 0.543 506 G N -1.309 107.541 108.800 0.083 0.000 2.168 506 G HA2 -0.388 3.572 3.960 0.000 0.000 0.257 506 G HA3 -0.388 3.572 3.960 0.000 0.000 0.257 506 G C 0.539 175.453 174.900 0.024 0.000 0.997 506 G CA 0.594 45.712 45.100 0.031 0.000 0.708 506 G HN 0.517 nan 8.290 nan 0.000 0.520 507 Y N 0.314 120.520 120.300 -0.156 0.000 2.544 507 Y HA 0.341 4.891 4.550 0.000 0.000 0.286 507 Y C 2.331 178.041 175.900 -0.318 0.000 1.141 507 Y CA 1.264 59.269 58.100 -0.158 0.000 1.299 507 Y CB 0.140 38.557 38.460 -0.073 0.000 1.030 507 Y HN 1.036 nan 8.280 nan 0.000 0.543 508 G N -0.448 108.071 108.800 -0.467 0.000 3.138 508 G HA2 -0.273 3.687 3.960 0.000 0.000 0.247 508 G HA3 -0.273 3.687 3.960 0.000 0.000 0.247 508 G C -0.448 173.983 174.900 -0.781 0.000 1.642 508 G CA -0.356 43.995 45.100 -1.248 0.000 1.087 508 G HN -0.053 nan 8.290 nan 0.000 0.558 509 V N 2.989 122.653 119.914 -0.416 0.000 2.655 509 V HA 0.370 4.490 4.120 0.000 0.000 0.300 509 V C 0.348 176.187 176.094 -0.425 0.000 1.044 509 V CA 0.752 62.878 62.300 -0.291 0.000 1.095 509 V CB 1.545 33.215 31.823 -0.255 0.000 0.952 509 V HN 0.626 nan 8.190 nan 0.000 0.485 510 D N 3.260 123.508 120.400 -0.254 0.000 2.468 510 D HA 0.173 4.813 4.640 0.000 0.000 0.218 510 D C 0.993 177.216 176.300 -0.129 0.000 1.155 510 D CA -0.182 53.715 54.000 -0.170 0.000 0.924 510 D CB 0.336 41.097 40.800 -0.065 0.000 1.029 510 D HN 0.646 nan 8.370 nan 0.000 0.515 511 H N 1.189 120.278 119.070 0.031 0.000 2.457 511 H HA -0.075 4.481 4.556 0.000 0.000 0.294 511 H C 2.040 177.396 175.328 0.048 0.000 1.064 511 H CA 0.833 56.922 56.048 0.069 0.000 1.330 511 H CB 0.577 30.329 29.762 -0.017 0.000 1.395 511 H HN 0.222 nan 8.280 nan 0.000 0.541 512 V N 0.966 120.936 119.914 0.093 0.000 2.261 512 V HA -0.244 3.876 4.120 0.000 0.000 0.246 512 V C 2.139 178.262 176.094 0.048 0.000 1.047 512 V CA 1.786 64.114 62.300 0.048 0.000 1.015 512 V CB -0.304 31.523 31.823 0.006 0.000 0.642 512 V HN 0.378 nan 8.190 nan 0.000 0.446 513 K N -0.302 120.119 120.400 0.035 0.000 2.057 513 K HA -0.129 4.191 4.320 0.000 0.000 0.207 513 K C 2.069 178.697 176.600 0.047 0.000 1.049 513 K CA 1.402 57.707 56.287 0.031 0.000 0.931 513 K CB -0.365 32.147 32.500 0.020 0.000 0.714 513 K HN 0.337 nan 8.250 nan 0.000 0.440 514 V N 1.299 121.255 119.914 0.071 0.000 2.295 514 V HA -0.260 3.860 4.120 0.000 0.000 0.246 514 V C 2.356 178.508 176.094 0.096 0.000 1.049 514 V CA 2.079 64.433 62.300 0.090 0.000 1.024 514 V CB -0.701 31.201 31.823 0.132 0.000 0.648 514 V HN 0.356 nan 8.190 nan 0.000 0.447 515 A N -0.414 122.484 122.820 0.130 0.000 1.902 515 A HA -0.243 4.077 4.320 0.000 0.000 0.217 515 A C 2.184 179.806 177.584 0.063 0.000 1.181 515 A CA 1.921 54.028 52.037 0.116 0.000 0.623 515 A CB -0.462 18.627 19.000 0.147 0.000 0.818 515 A HN 0.630 nan 8.150 nan 0.000 0.443 516 E N -0.775 119.452 120.200 0.045 0.000 2.072 516 E HA -0.089 4.261 4.350 0.000 0.000 0.191 516 E C 2.145 178.755 176.600 0.017 0.000 0.985 516 E CA 0.699 57.110 56.400 0.019 0.000 0.801 516 E CB -0.364 29.340 29.700 0.007 0.000 0.750 516 E HN 0.607 nan 8.360 nan 0.000 0.452 517 G N 1.171 109.986 108.800 0.025 0.000 2.432 517 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 517 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 517 G C 1.446 176.360 174.900 0.022 0.000 1.135 517 G CA 0.410 45.523 45.100 0.021 0.000 0.767 517 G HN 0.116 nan 8.290 nan 0.000 0.550 518 L N 0.318 121.559 121.223 0.030 0.000 2.610 518 L HA 0.256 4.596 4.340 0.000 0.000 0.232 518 L C 1.981 178.869 176.870 0.030 0.000 1.149 518 L CA 0.507 55.365 54.840 0.030 0.000 0.872 518 L CB 0.063 42.141 42.059 0.032 0.000 0.992 518 L HN 0.390 nan 8.230 nan 0.000 0.447 519 G N -1.551 107.264 108.800 0.024 0.000 2.159 519 G HA2 -0.214 3.746 3.960 0.000 0.000 0.227 519 G HA3 -0.214 3.746 3.960 0.000 0.000 0.227 519 G C 0.147 175.062 174.900 0.025 0.000 0.986 519 G CA -0.164 44.949 45.100 0.021 0.000 0.651 519 G HN 0.300 nan 8.290 nan 0.000 0.523 520 C N 0.343 119.659 119.300 0.026 0.000 2.451 520 C HA 0.874 5.334 4.460 0.000 0.000 0.391 520 C C 0.498 175.489 174.990 0.001 0.000 1.286 520 C CA -0.926 58.107 59.018 0.025 0.000 1.935 520 C CB 1.719 29.482 27.740 0.039 0.000 2.188 520 C HN 0.368 nan 8.230 nan 0.000 0.523 521 K N 0.692 121.090 120.400 -0.002 0.000 2.156 521 K HA 0.805 5.125 4.320 0.000 0.000 0.250 521 K C -0.684 175.916 176.600 0.001 0.000 0.955 521 K CA -0.022 56.253 56.287 -0.020 0.000 0.855 521 K CB 1.796 34.275 32.500 -0.034 0.000 1.101 521 K HN 0.865 nan 8.250 nan 0.000 0.434 522 A N 2.539 125.356 122.820 -0.006 0.000 2.547 522 A HA 0.707 5.027 4.320 0.000 0.000 0.297 522 A C -1.212 176.358 177.584 -0.022 0.000 1.056 522 A CA -0.709 51.325 52.037 -0.004 0.000 0.688 522 A CB 0.920 19.927 19.000 0.012 0.000 1.282 522 A HN 0.597 nan 8.150 nan 0.000 0.400 523 I N 1.046 121.592 120.570 -0.039 0.000 2.582 523 I HA 0.566 4.736 4.170 0.000 0.000 0.292 523 I C -0.033 176.018 176.117 -0.111 0.000 1.066 523 I CA -0.573 60.690 61.300 -0.061 0.000 1.053 523 I CB 2.313 40.279 38.000 -0.056 0.000 1.241 523 I HN 0.785 nan 8.210 nan 0.000 0.421 524 R N 4.785 125.205 120.500 -0.135 0.000 2.460 524 R HA 0.795 5.135 4.340 0.000 0.000 0.303 524 R C -1.780 174.346 176.300 -0.291 0.000 0.968 524 R CA -0.447 55.502 56.100 -0.252 0.000 0.889 524 R CB 1.717 31.844 30.300 -0.288 0.000 1.123 524 R HN 0.474 nan 8.270 nan 0.000 0.455 525 V N 5.893 125.569 119.914 -0.397 0.000 2.531 525 V HA 0.348 4.468 4.120 0.000 0.000 0.301 525 V C -0.410 175.432 176.094 -0.419 0.000 1.034 525 V CA -0.427 61.690 62.300 -0.304 0.000 0.865 525 V CB 1.555 33.234 31.823 -0.240 0.000 0.995 525 V HN 0.840 nan 8.190 nan 0.000 0.424 526 F N 1.958 121.847 119.950 -0.102 0.000 2.622 526 F HA 0.349 4.876 4.527 0.000 0.000 0.288 526 F C 1.107 176.861 175.800 -0.077 0.000 1.120 526 F CA 0.059 58.000 58.000 -0.099 0.000 1.423 526 F CB 0.520 39.463 39.000 -0.096 0.000 1.127 526 F HN 0.281 nan 8.300 nan 0.000 0.588 527 K N 0.247 120.704 120.400 0.095 0.000 2.259 527 K HA 0.300 4.620 4.320 0.000 0.000 0.249 527 K C -2.115 174.481 176.600 -0.006 0.000 0.942 527 K CA -1.837 54.475 56.287 0.042 0.000 0.816 527 K CB 1.702 34.227 32.500 0.041 0.000 1.155 527 K HN -0.328 nan 8.250 nan 0.000 0.428 528 P HA -0.226 nan 4.420 nan 0.000 0.217 528 P C 0.878 178.164 177.300 -0.023 0.000 1.150 528 P CA 1.157 64.244 63.100 -0.022 0.000 0.832 528 P CB 0.214 31.904 31.700 -0.016 0.000 0.787 529 E N -0.245 119.948 120.200 -0.012 0.000 2.338 529 E HA -0.168 4.182 4.350 0.000 0.000 0.197 529 E C 0.579 177.166 176.600 -0.021 0.000 1.007 529 E CA 1.087 57.484 56.400 -0.005 0.000 0.849 529 E CB -0.930 28.773 29.700 0.005 0.000 0.774 529 E HN 0.223 nan 8.360 nan 0.000 0.506 530 D N 0.719 121.096 120.400 -0.038 0.000 2.349 530 D HA 0.136 4.776 4.640 0.000 0.000 0.224 530 D C 1.869 178.091 176.300 -0.129 0.000 1.029 530 D CA 0.110 54.074 54.000 -0.061 0.000 0.879 530 D CB 0.047 40.821 40.800 -0.043 0.000 0.906 530 D HN 0.308 nan 8.370 nan 0.000 0.528 531 I N 0.820 121.298 120.570 -0.155 0.000 2.233 531 I HA -0.192 3.978 4.170 0.000 0.000 0.243 531 I C 2.469 178.380 176.117 -0.342 0.000 1.093 531 I CA 0.778 61.891 61.300 -0.312 0.000 1.380 531 I CB -0.174 37.683 38.000 -0.239 0.000 1.067 531 I HN -0.073 nan 8.210 nan 0.000 0.413 532 A N 1.544 124.298 122.820 -0.110 0.000 1.865 532 A HA -0.128 4.192 4.320 0.000 0.000 0.217 532 A C 0.093 177.665 177.584 -0.021 0.000 1.191 532 A CA 1.848 53.885 52.037 -0.001 0.000 0.623 532 A CB -2.037 16.984 19.000 0.035 0.000 0.826 532 A HN 0.270 nan 8.150 nan 0.000 0.444 533 P HA -0.116 nan 4.420 nan 0.000 0.216 533 P C 1.678 178.952 177.300 -0.043 0.000 1.150 533 P CA 1.876 64.959 63.100 -0.027 0.000 0.837 533 P CB -0.150 31.533 31.700 -0.028 0.000 0.786 534 A N -1.092 121.651 122.820 -0.128 0.000 1.902 534 A HA -0.197 4.123 4.320 0.000 0.000 0.217 534 A C 1.933 179.481 177.584 -0.060 0.000 1.181 534 A CA 1.479 53.425 52.037 -0.151 0.000 0.623 534 A CB -1.760 17.066 19.000 -0.291 0.000 0.818 534 A HN 0.048 nan 8.150 nan 0.000 0.443 535 F N 0.585 120.524 119.950 -0.017 0.000 2.171 535 F HA -0.096 4.431 4.527 0.000 0.000 0.300 535 F C 2.468 178.255 175.800 -0.022 0.000 1.090 535 F CA 1.243 59.226 58.000 -0.029 0.000 1.293 535 F CB -0.502 38.383 39.000 -0.192 0.000 1.013 535 F HN 0.233 nan 8.300 nan 0.000 0.486 536 E N -0.033 120.252 120.200 0.142 0.000 2.072 536 E HA -0.225 4.125 4.350 0.000 0.000 0.191 536 E C 2.192 178.846 176.600 0.089 0.000 0.985 536 E CA 0.838 57.291 56.400 0.089 0.000 0.801 536 E CB -0.679 29.052 29.700 0.052 0.000 0.750 536 E HN 0.505 nan 8.360 nan 0.000 0.452 537 Q N 0.409 120.252 119.800 0.072 0.000 2.077 537 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 537 Q C 2.088 178.145 176.000 0.096 0.000 0.989 537 Q CA 1.868 57.712 55.803 0.067 0.000 0.853 537 Q CB -0.125 28.635 28.738 0.037 0.000 0.907 537 Q HN 0.258 nan 8.270 nan 0.000 0.418 538 A N 0.715 123.612 122.820 0.128 0.000 1.908 538 A HA -0.245 4.075 4.320 0.000 0.000 0.218 538 A C 1.927 179.607 177.584 0.159 0.000 1.181 538 A CA 1.883 54.014 52.037 0.157 0.000 0.627 538 A CB -0.412 18.735 19.000 0.244 0.000 0.818 538 A HN 0.304 nan 8.150 nan 0.000 0.445 539 K N -0.222 120.280 120.400 0.170 0.000 2.097 539 K HA -0.028 4.292 4.320 0.000 0.000 0.206 539 K C 2.224 178.893 176.600 0.115 0.000 1.049 539 K CA 1.188 57.563 56.287 0.148 0.000 0.933 539 K CB -0.318 32.266 32.500 0.139 0.000 0.717 539 K HN 0.463 nan 8.250 nan 0.000 0.442 540 A N 1.236 124.120 122.820 0.108 0.000 1.873 540 A HA -0.034 4.286 4.320 0.000 0.000 0.215 540 A C 1.156 178.818 177.584 0.132 0.000 1.186 540 A CA 0.767 52.863 52.037 0.099 0.000 0.616 540 A CB -0.548 18.505 19.000 0.090 0.000 0.823 540 A HN 0.113 nan 8.150 nan 0.000 0.442 544 Q N -1.170 118.581 119.800 -0.080 0.000 2.123 544 Q HA 0.027 4.367 4.340 0.000 0.000 0.196 544 Q C 1.394 177.100 176.000 -0.491 0.000 0.958 544 Q CA 1.746 57.348 55.803 -0.336 0.000 0.841 544 Q CB -0.049 28.369 28.738 -0.533 0.000 0.915 544 Q HN 0.733 nan 8.270 nan 0.000 0.455 545 Y N -0.248 120.072 120.300 0.034 0.000 2.510 545 Y HA 0.262 4.812 4.550 0.000 0.000 0.273 545 Y C 0.207 176.130 175.900 0.039 0.000 1.119 545 Y CA -0.056 58.064 58.100 0.033 0.000 1.286 545 Y CB 0.765 39.243 38.460 0.030 0.000 1.061 545 Y HN -0.034 nan 8.280 nan 0.000 0.542 546 R N 0.202 120.781 120.500 0.132 0.000 3.423 546 R HA -0.119 4.221 4.340 0.000 0.000 0.271 546 R C -0.925 175.451 176.300 0.126 0.000 1.093 546 R CA 0.791 56.954 56.100 0.105 0.000 0.730 546 R CB -2.637 27.708 30.300 0.075 0.000 1.190 546 R HN 0.281 nan 8.270 nan 0.000 0.437 547 V N -4.441 115.552 119.914 0.133 0.000 3.130 547 V HA 0.758 4.878 4.120 0.000 0.000 0.310 547 V C -2.469 173.668 176.094 0.072 0.000 1.158 547 V CA -2.768 59.601 62.300 0.114 0.000 1.029 547 V CB 2.587 34.473 31.823 0.106 0.000 1.057 547 V HN -0.159 nan 8.190 nan 0.000 0.436 548 P HA 0.261 nan 4.420 nan 0.000 0.266 548 P C -0.807 176.439 177.300 -0.092 0.000 1.195 548 P CA 0.210 63.233 63.100 -0.128 0.000 0.768 548 P CB 0.587 32.222 31.700 -0.109 0.000 0.838 549 V N 4.508 124.341 119.914 -0.135 0.000 2.407 549 V HA 0.220 4.340 4.120 0.000 0.000 0.291 549 V C 0.078 176.164 176.094 -0.013 0.000 1.018 549 V CA -0.714 61.568 62.300 -0.030 0.000 0.842 549 V CB 2.012 33.854 31.823 0.032 0.000 0.996 549 V HN 0.201 nan 8.190 nan 0.000 0.426 550 V N 5.588 125.513 119.914 0.019 0.000 2.432 550 V HA 0.380 4.500 4.120 0.000 0.000 0.275 550 V C 0.026 176.128 176.094 0.013 0.000 1.043 550 V CA -0.460 61.861 62.300 0.035 0.000 0.925 550 V CB 1.743 33.583 31.823 0.028 0.000 0.985 550 V HN 0.620 nan 8.190 nan 0.000 0.466 551 V N 4.814 124.752 119.914 0.041 0.000 2.313 551 V HA 0.328 4.448 4.120 0.000 0.000 0.278 551 V C 0.190 176.233 176.094 -0.085 0.000 1.017 551 V CA -0.498 61.798 62.300 -0.007 0.000 0.823 551 V CB 1.224 33.091 31.823 0.074 0.000 1.010 551 V HN 0.934 nan 8.190 nan 0.000 0.443 552 E N 3.967 124.070 120.200 -0.160 0.000 2.200 552 E HA 0.486 4.836 4.350 0.000 0.000 0.283 552 E C -1.265 175.192 176.600 -0.237 0.000 1.015 552 E CA -0.402 55.867 56.400 -0.217 0.000 0.819 552 E CB 1.673 31.240 29.700 -0.222 0.000 1.081 552 E HN 0.488 nan 8.360 nan 0.000 0.397 553 V N 6.217 126.007 119.914 -0.207 0.000 2.384 553 V HA 0.221 4.342 4.120 0.000 0.000 0.287 553 V C 0.083 176.058 176.094 -0.198 0.000 1.020 553 V CA -0.874 61.298 62.300 -0.214 0.000 0.850 553 V CB 1.304 33.035 31.823 -0.153 0.000 0.987 553 V HN 0.656 nan 8.190 nan 0.000 0.436 554 I N 6.334 126.732 120.570 -0.285 0.000 2.347 554 I HA 0.241 4.412 4.170 0.000 0.000 0.294 554 I C 0.256 176.336 176.117 -0.061 0.000 1.090 554 I CA 0.291 61.445 61.300 -0.244 0.000 1.314 554 I CB 0.253 37.971 38.000 -0.471 0.000 1.423 554 I HN 0.423 nan 8.210 nan 0.000 0.503 555 L N 5.676 126.938 121.223 0.066 0.000 2.439 555 L HA 0.307 4.647 4.340 0.000 0.000 0.259 555 L C 1.055 178.026 176.870 0.169 0.000 1.129 555 L CA -0.847 54.043 54.840 0.084 0.000 0.803 555 L CB 0.653 42.755 42.059 0.072 0.000 1.161 555 L HN 0.601 nan 8.230 nan 0.000 0.462 556 E N 1.487 121.742 120.200 0.091 0.000 2.418 556 E HA 0.023 4.373 4.350 0.000 0.000 0.261 556 E C 0.291 176.941 176.600 0.083 0.000 1.070 556 E CA -0.590 55.865 56.400 0.092 0.000 0.931 556 E CB 0.803 30.513 29.700 0.017 0.000 0.954 556 E HN 0.423 nan 8.360 nan 0.000 0.439 557 R N 1.724 122.270 120.500 0.077 0.000 2.081 557 R HA 0.007 4.347 4.340 0.000 0.000 0.235 557 R C 0.260 176.539 176.300 -0.036 0.000 1.131 557 R CA 0.795 56.936 56.100 0.068 0.000 0.960 557 R CB -0.171 30.181 30.300 0.087 0.000 0.856 557 R HN 0.457 nan 8.270 nan 0.000 0.436 558 V N 1.765 121.621 119.914 -0.097 0.000 2.443 558 V HA 0.273 4.393 4.120 0.000 0.000 0.293 558 V C -0.586 175.416 176.094 -0.154 0.000 1.021 558 V CA -0.467 61.708 62.300 -0.210 0.000 0.848 558 V CB 2.019 33.714 31.823 -0.214 0.000 0.998 558 V HN 0.126 nan 8.190 nan 0.000 0.424 559 T N 3.742 118.197 114.554 -0.166 0.000 2.928 559 T HA 0.398 4.748 4.350 0.000 0.000 0.296 559 T C -0.460 174.145 174.700 -0.159 0.000 1.000 559 T CA -0.623 61.396 62.100 -0.135 0.000 0.989 559 T CB 1.079 69.890 68.868 -0.095 0.000 1.005 559 T HN 0.607 nan 8.240 nan 0.000 0.442 560 N N 2.830 121.418 118.700 -0.187 0.000 2.439 560 N HA 0.346 5.086 4.740 0.000 0.000 0.249 560 N C -0.340 175.129 175.510 -0.068 0.000 1.003 560 N CA -0.721 52.145 53.050 -0.307 0.000 0.942 560 N CB 0.685 38.704 38.487 -0.780 0.000 1.115 560 N HN 0.409 nan 8.380 nan 0.000 0.505 561 I N 1.593 122.152 120.570 -0.019 0.000 2.581 561 I HA 0.127 4.297 4.170 0.000 0.000 0.288 561 I C 1.201 177.448 176.117 0.216 0.000 1.047 561 I CA -0.053 61.303 61.300 0.094 0.000 1.374 561 I CB 1.149 39.177 38.000 0.047 0.000 1.423 561 I HN 0.457 nan 8.210 nan 0.000 0.549 565 S N -1.256 114.441 115.700 -0.005 0.000 2.535 565 S HA 0.380 4.850 4.470 0.000 0.000 0.214 565 S C 0.244 174.837 174.600 -0.011 0.000 0.980 565 S CA 0.473 58.670 58.200 -0.006 0.000 0.907 565 S CB 0.196 63.395 63.200 -0.003 0.000 0.790 565 S HN 0.501 nan 8.310 nan 0.000 0.510 566 E N 0.268 120.458 120.200 -0.016 0.000 2.408 566 E HA 0.386 4.736 4.350 0.000 0.000 0.275 566 E C 0.456 177.042 176.600 -0.023 0.000 0.935 566 E CA -0.649 55.742 56.400 -0.014 0.000 0.775 566 E CB 1.356 31.050 29.700 -0.010 0.000 1.277 566 E HN 0.073 nan 8.360 nan 0.000 0.455 567 L N 0.562 121.775 121.223 -0.017 0.000 2.079 567 L HA -0.205 4.135 4.340 0.000 0.000 0.210 567 L C 1.330 178.180 176.870 -0.035 0.000 1.081 567 L CA 1.685 56.506 54.840 -0.032 0.000 0.752 567 L CB -0.401 41.646 42.059 -0.020 0.000 0.896 567 L HN 0.506 nan 8.230 nan 0.000 0.433 568 D N -2.492 117.893 120.400 -0.026 0.000 2.336 568 D HA -0.081 4.559 4.640 0.000 0.000 0.228 568 D C 0.923 177.204 176.300 -0.031 0.000 1.120 568 D CA 0.163 54.147 54.000 -0.026 0.000 0.839 568 D CB -0.203 40.586 40.800 -0.019 0.000 0.932 568 D HN 0.138 nan 8.370 nan 0.000 0.509 569 N N -0.456 118.222 118.700 -0.037 0.000 2.116 569 N HA 0.081 4.821 4.740 0.000 0.000 0.230 569 N C -0.483 174.994 175.510 -0.055 0.000 1.326 569 N CA -0.136 52.889 53.050 -0.042 0.000 0.867 569 N CB 0.925 39.393 38.487 -0.031 0.000 1.174 569 N HN -0.096 nan 8.380 nan 0.000 0.506 573 F N 0.463 120.426 119.950 0.021 0.000 2.220 573 F HA 0.075 4.602 4.527 0.000 0.000 0.290 573 F C 1.456 177.276 175.800 0.032 0.000 1.080 573 F CA 0.515 58.525 58.000 0.017 0.000 1.318 573 F CB 0.430 39.430 39.000 0.001 0.000 1.063 573 F HN 0.096 nan 8.300 nan 0.000 0.498 574 E N 0.918 121.263 120.200 0.242 0.000 2.312 574 E HA 0.064 4.414 4.350 0.000 0.000 0.259 574 E C -0.743 175.976 176.600 0.197 0.000 1.122 574 E CA -0.361 56.151 56.400 0.187 0.000 0.922 574 E CB 0.305 30.101 29.700 0.161 0.000 1.109 574 E HN 0.014 nan 8.360 nan 0.000 0.442 575 D N 1.335 121.895 120.400 0.267 0.000 2.493 575 D HA 0.050 4.690 4.640 0.000 0.000 0.240 575 D C 0.604 177.015 176.300 0.185 0.000 1.142 575 D CA 0.265 54.399 54.000 0.223 0.000 0.872 575 D CB 0.174 41.130 40.800 0.260 0.000 1.173 575 D HN 0.289 nan 8.370 nan 0.000 0.467 576 I N -1.142 119.500 120.570 0.120 0.000 3.276 576 I HA 0.636 4.806 4.170 0.000 0.000 0.306 576 I C 0.031 176.202 176.117 0.091 0.000 1.060 576 I CA -0.851 60.510 61.300 0.102 0.000 1.133 576 I CB 0.872 38.915 38.000 0.071 0.000 1.473 576 I HN 0.283 nan 8.210 nan 0.000 0.649 577 A N 1.554 124.429 122.820 0.092 0.000 2.574 577 A HA 0.545 4.865 4.320 0.000 0.000 0.297 577 A C -1.002 176.637 177.584 0.092 0.000 1.062 577 A CA -0.326 51.760 52.037 0.082 0.000 0.686 577 A CB 1.403 20.459 19.000 0.093 0.000 1.285 577 A HN 0.865 nan 8.150 nan 0.000 0.403 578 D N 0.377 120.820 120.400 0.071 0.000 2.540 578 D HA 0.129 4.769 4.640 0.000 0.000 0.229 578 D C -0.126 176.214 176.300 0.066 0.000 1.250 578 D CA 0.096 54.140 54.000 0.074 0.000 0.817 578 D CB 0.059 40.886 40.800 0.046 0.000 1.060 578 D HN 0.555 nan 8.370 nan 0.000 0.508 579 N N -0.854 117.873 118.700 0.045 0.000 2.825 579 N HA 0.363 5.103 4.740 0.000 0.000 0.253 579 N C 0.270 175.684 175.510 -0.160 0.000 1.426 579 N CA -0.408 52.599 53.050 -0.071 0.000 0.851 579 N CB 1.385 39.808 38.487 -0.107 0.000 1.470 579 N HN -0.115 nan 8.380 nan 0.000 0.517 580 A N 0.199 122.676 122.820 -0.572 0.000 2.014 580 A HA 0.213 4.533 4.320 0.000 0.000 0.218 580 A C 2.113 179.541 177.584 -0.261 0.000 1.163 580 A CA 1.673 53.289 52.037 -0.702 0.000 0.652 580 A CB -0.958 17.261 19.000 -1.302 0.000 0.808 580 A HN 0.856 nan 8.150 nan 0.000 0.449 581 A N 0.218 122.905 122.820 -0.222 0.000 1.940 581 A HA -0.206 4.114 4.320 0.000 0.000 0.219 581 A C 1.717 179.225 177.584 -0.126 0.000 1.176 581 A CA 1.856 53.791 52.037 -0.170 0.000 0.631 581 A CB -0.396 18.524 19.000 -0.134 0.000 0.814 581 A HN 0.489 nan 8.150 nan 0.000 0.446 582 D N -0.905 119.457 120.400 -0.063 0.000 2.271 582 D HA 0.221 4.861 4.640 0.000 0.000 0.206 582 D C 0.768 177.098 176.300 0.050 0.000 0.967 582 D CA 1.179 55.165 54.000 -0.023 0.000 0.867 582 D CB 0.134 40.914 40.800 -0.034 0.000 0.960 582 D HN 0.368 nan 8.370 nan 0.000 0.509 583 A N 1.553 124.438 122.820 0.108 0.000 3.258 583 A HA 0.315 4.635 4.320 0.000 0.000 0.318 583 A C -1.929 175.843 177.584 0.314 0.000 0.990 583 A CA -0.874 51.297 52.037 0.224 0.000 0.885 583 A CB 0.848 20.013 19.000 0.275 0.000 1.090 583 A HN -0.135 nan 8.150 nan 0.000 0.479 584 P HA -0.071 nan 4.420 nan 0.000 0.233 584 P C 1.023 178.502 177.300 0.299 0.000 1.167 584 P CA 1.495 64.712 63.100 0.196 0.000 0.770 584 P CB -0.047 31.668 31.700 0.025 0.000 0.837 585 T N -4.363 110.388 114.554 0.329 0.000 3.134 585 T HA 0.150 4.500 4.350 0.000 0.000 0.260 585 T C 0.545 175.512 174.700 0.445 0.000 1.027 585 T CA -0.365 61.956 62.100 0.369 0.000 0.913 585 T CB -0.333 68.771 68.868 0.393 0.000 1.046 585 T HN -0.124 nan 8.240 nan 0.000 0.553 586 E N 2.525 122.898 120.200 0.289 0.000 2.413 586 E HA 0.061 4.411 4.350 0.000 0.000 0.263 586 E C 1.498 178.031 176.600 -0.112 0.000 1.015 586 E CA 0.412 56.803 56.400 -0.015 0.000 0.916 586 E CB 1.358 30.797 29.700 -0.434 0.000 0.947 586 E HN 0.560 nan 8.360 nan 0.000 0.440 587 T N -1.270 113.113 114.554 -0.284 0.000 2.929 587 T HA -0.189 4.161 4.350 0.000 0.000 0.271 587 T C 1.903 176.559 174.700 -0.074 0.000 1.085 587 T CA 0.976 63.018 62.100 -0.097 0.000 1.125 587 T CB -0.338 68.385 68.868 -0.241 0.000 0.874 587 T HN 0.575 nan 8.240 nan 0.000 0.494 588 C N 0.207 119.338 119.300 -0.282 0.000 2.448 588 C HA 0.331 4.791 4.460 0.000 0.000 0.280 588 C C 0.991 175.993 174.990 0.020 0.000 1.398 588 C CA -0.701 58.184 59.018 -0.221 0.000 1.774 588 C CB -1.607 25.887 27.740 -0.411 0.000 1.888 588 C HN 0.559 nan 8.230 nan 0.000 0.519 592 Y N 4.019 123.961 120.300 -0.596 0.000 2.454 592 Y HA 0.221 4.772 4.550 0.000 0.000 0.345 592 Y C 1.028 176.544 175.900 -0.640 0.000 0.970 592 Y CA -0.164 57.612 58.100 -0.541 0.000 1.204 592 Y CB 0.402 38.411 38.460 -0.752 0.000 1.122 592 Y HN 0.678 nan 8.280 nan 0.000 0.514 593 E N 0.000 120.033 120.200 -0.278 0.000 2.725 593 E HA 0.000 4.350 4.350 0.000 0.000 0.291 593 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 593 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 593 E HN 0.000 nan 8.360 nan 0.000 0.440