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 1q2v_1_A DATA FIRST_RESID 9 DATA SEQUENCE VVILPEGTQR YVGRDAQRLN ILAARIIAET VRTTLGPKGM DKMLVDSLGD DATA SEQUENCE IVVTNDCATI LDKIDLQHPA AKMMVEVAKT QDKEAGDGTT TAVVIAGELL DATA SEQUENCE RKAEELLDQN IHPSIITKGY ALAAEKAQEI LDEIAIRVDP DDEETLLKIA DATA SEQUENCE ATSITGKNAE SHKELLAKLA VEAVKQVAEK KDGKYVVDLD NIKFEKKAGE DATA SEQUENCE GVEESELVRG VVIDKEVVHP RMPKRVENAK IALINEALEV KKTETDAKIN DATA SEQUENCE ITSPDQLMSF LEQEEKMLKD MVDHIAQTGA NVVFVQKGID DLAQHYLAKY DATA SEQUENCE GIMAVRRVKK SDMEKLAKAT GAKIVTNVKD LTPEDLGYAE VVEERKLAGE DATA SEQUENCE NMIFVEGCKN PKAVTILIRG GTEHVIDEVE RALEDAVKVV KDVMEDGAVL DATA SEQUENCE PAGGAPEIEL AIRLDEYAKQ VGGKEALAIE NFADALKIIP KTLAENAGLD DATA SEQUENCE TVEMLVKVIS EHKNRGLGIG IDVFEGKPAD MLEKGIIEPL RVKKQAIKSA DATA SEQUENCE SEAAIMILRI DDVIAAKA 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.089 176.094 -0.009 0.000 1.182 9 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 9 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 10 V N 6.945 126.854 119.914 -0.008 0.000 2.540 10 V HA 0.363 4.483 4.120 0.000 0.000 0.297 10 V C 0.731 176.820 176.094 -0.008 0.000 1.024 10 V CA 0.445 62.739 62.300 -0.009 0.000 1.105 10 V CB 0.820 32.639 31.823 -0.008 0.000 0.938 10 V HN 0.736 nan 8.190 nan 0.000 0.482 11 I N 3.736 124.300 120.570 -0.009 0.000 4.033 11 I HA 0.344 4.514 4.170 0.000 0.000 0.296 11 I C 0.596 176.709 176.117 -0.007 0.000 1.210 11 I CA 0.489 61.785 61.300 -0.007 0.000 1.341 11 I CB -0.045 37.950 38.000 -0.008 0.000 1.369 11 I HN 0.526 nan 8.210 nan 0.000 0.453 12 L N 2.344 123.561 121.223 -0.010 0.000 2.317 12 L HA 0.451 4.791 4.340 0.000 0.000 0.281 12 L C -2.171 174.694 176.870 -0.010 0.000 1.024 12 L CA -1.627 53.208 54.840 -0.009 0.000 0.810 12 L CB 0.984 43.036 42.059 -0.012 0.000 1.240 12 L HN -0.099 nan 8.230 nan 0.000 0.427 13 P HA 0.035 nan 4.420 nan 0.000 0.269 13 P C -0.949 176.346 177.300 -0.008 0.000 1.217 13 P CA -0.489 62.607 63.100 -0.007 0.000 0.783 13 P CB 0.348 32.045 31.700 -0.004 0.000 0.898 14 E N 0.544 120.739 120.200 -0.008 0.000 2.392 14 E HA 0.357 4.707 4.350 0.000 0.000 0.264 14 E C 1.004 177.600 176.600 -0.007 0.000 1.024 14 E CA 0.109 56.503 56.400 -0.009 0.000 0.903 14 E CB -0.307 29.388 29.700 -0.008 0.000 0.963 14 E HN 0.718 nan 8.360 nan 0.000 0.432 15 G N 2.437 111.233 108.800 -0.008 0.000 2.213 15 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 15 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 15 G C 0.280 175.180 174.900 -0.001 0.000 0.992 15 G CA 0.072 45.170 45.100 -0.003 0.000 0.632 15 G HN 0.744 nan 8.290 nan 0.000 0.511 16 T N 2.466 117.016 114.554 -0.006 0.000 2.834 16 T HA 0.485 4.836 4.350 0.000 0.000 0.298 16 T C 0.355 175.047 174.700 -0.013 0.000 0.966 16 T CA 0.355 62.453 62.100 -0.004 0.000 1.141 16 T CB 1.004 69.867 68.868 -0.008 0.000 0.905 16 T HN 0.470 nan 8.240 nan 0.000 0.535 17 Q N 2.489 122.294 119.800 0.008 0.000 2.245 17 Q HA 0.638 4.978 4.340 0.000 0.000 0.256 17 Q C -0.127 175.866 176.000 -0.012 0.000 0.942 17 Q CA -0.798 55.004 55.803 -0.002 0.000 0.896 17 Q CB 2.063 30.875 28.738 0.125 0.000 1.272 17 Q HN 0.443 nan 8.270 nan 0.000 0.442 18 R N 1.716 122.098 120.500 -0.197 0.000 2.604 18 R HA 0.455 4.795 4.340 0.000 0.000 0.281 18 R C -1.926 174.128 176.300 -0.409 0.000 1.020 18 R CA -0.507 55.509 56.100 -0.139 0.000 0.899 18 R CB 1.361 31.605 30.300 -0.093 0.000 1.205 18 R HN 0.629 nan 8.270 nan 0.000 0.450 19 Y N 2.090 122.389 120.300 -0.002 0.000 2.373 19 Y HA 0.467 5.018 4.550 0.000 0.000 0.336 19 Y C -0.474 175.427 175.900 0.001 0.000 0.979 19 Y CA -0.737 57.365 58.100 0.004 0.000 1.080 19 Y CB 2.352 40.821 38.460 0.015 0.000 1.190 19 Y HN 0.156 nan 8.280 nan 0.000 0.446 20 V N 2.087 122.063 119.914 0.103 0.000 2.864 20 V HA 0.845 4.965 4.120 0.000 0.000 0.314 20 V C 0.691 176.816 176.094 0.051 0.000 1.073 20 V CA -0.335 62.000 62.300 0.060 0.000 0.956 20 V CB 1.305 33.140 31.823 0.019 0.000 1.023 20 V HN 1.066 nan 8.190 nan 0.000 0.435 21 G N 2.617 111.434 108.800 0.027 0.000 2.634 21 G HA2 -0.387 3.573 3.960 0.000 0.000 0.309 21 G HA3 -0.387 3.573 3.960 0.000 0.000 0.309 21 G C 1.076 175.984 174.900 0.014 0.000 1.265 21 G CA 1.285 46.389 45.100 0.007 0.000 0.998 21 G HN 0.931 nan 8.290 nan 0.000 0.551 22 R N 0.196 120.700 120.500 0.006 0.000 2.117 22 R HA -0.120 4.220 4.340 0.000 0.000 0.243 22 R C 2.257 178.576 176.300 0.032 0.000 1.143 22 R CA 2.392 58.496 56.100 0.007 0.000 0.968 22 R CB -0.503 29.798 30.300 0.002 0.000 0.863 22 R HN 0.629 nan 8.270 nan 0.000 0.444 23 D N 0.213 120.651 120.400 0.063 0.000 2.104 23 D HA -0.178 4.462 4.640 0.000 0.000 0.194 23 D C 1.757 178.135 176.300 0.130 0.000 0.994 23 D CA 1.712 55.784 54.000 0.121 0.000 0.830 23 D CB -0.337 40.570 40.800 0.178 0.000 0.959 23 D HN 0.424 nan 8.370 nan 0.000 0.452 24 A N 0.751 123.648 122.820 0.128 0.000 1.902 24 A HA -0.226 4.094 4.320 0.000 0.000 0.217 24 A C 2.187 179.788 177.584 0.029 0.000 1.181 24 A CA 1.534 53.626 52.037 0.092 0.000 0.623 24 A CB -0.611 18.447 19.000 0.097 0.000 0.818 24 A HN 0.209 nan 8.150 nan 0.000 0.443 25 Q N -0.994 118.817 119.800 0.018 0.000 2.046 25 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 25 Q C 2.380 178.371 176.000 -0.014 0.000 0.975 25 Q CA 1.663 57.464 55.803 -0.003 0.000 0.836 25 Q CB -0.221 28.509 28.738 -0.014 0.000 0.896 25 Q HN 0.715 nan 8.270 nan 0.000 0.428 26 R N 0.406 120.901 120.500 -0.008 0.000 2.080 26 R HA -0.185 4.155 4.340 0.000 0.000 0.236 26 R C 2.129 178.400 176.300 -0.047 0.000 1.137 26 R CA 1.209 57.297 56.100 -0.019 0.000 0.943 26 R CB -0.306 29.993 30.300 -0.001 0.000 0.846 26 R HN 0.211 nan 8.270 nan 0.000 0.431 27 L N 1.358 122.550 121.223 -0.052 0.000 1.970 27 L HA -0.208 4.132 4.340 0.000 0.000 0.212 27 L C 1.917 178.694 176.870 -0.155 0.000 1.071 27 L CA 2.256 57.030 54.840 -0.111 0.000 0.751 27 L CB -1.475 40.484 42.059 -0.167 0.000 0.889 27 L HN 0.427 nan 8.230 nan 0.000 0.432 28 N N -0.425 118.244 118.700 -0.051 0.000 2.069 28 N HA -0.223 4.517 4.740 0.000 0.000 0.191 28 N C 1.656 177.112 175.510 -0.090 0.000 1.031 28 N CA 1.067 54.105 53.050 -0.020 0.000 0.852 28 N CB -0.063 38.445 38.487 0.035 0.000 1.018 28 N HN 0.156 nan 8.380 nan 0.000 0.423 29 I N 1.117 121.647 120.570 -0.066 0.000 2.286 29 I HA -0.175 3.995 4.170 0.000 0.000 0.248 29 I C 2.084 178.148 176.117 -0.088 0.000 1.115 29 I CA 0.906 62.170 61.300 -0.060 0.000 1.392 29 I CB -0.591 37.387 38.000 -0.037 0.000 1.065 29 I HN 0.254 nan 8.210 nan 0.000 0.418 30 L N -0.086 121.067 121.223 -0.117 0.000 2.093 30 L HA -0.164 4.177 4.340 0.000 0.000 0.208 30 L C 2.549 179.317 176.870 -0.171 0.000 1.085 30 L CA 1.485 56.251 54.840 -0.123 0.000 0.755 30 L CB -0.377 41.612 42.059 -0.116 0.000 0.904 30 L HN 0.272 nan 8.230 nan 0.000 0.435 31 A N -0.284 122.362 122.820 -0.290 0.000 1.898 31 A HA -0.150 4.170 4.320 0.000 0.000 0.216 31 A C 2.418 179.890 177.584 -0.187 0.000 1.181 31 A CA 1.566 53.391 52.037 -0.354 0.000 0.620 31 A CB -0.647 17.849 19.000 -0.840 0.000 0.819 31 A HN 0.498 nan 8.150 nan 0.000 0.442 32 A N -0.358 122.379 122.820 -0.139 0.000 1.930 32 A HA -0.129 4.192 4.320 0.000 0.000 0.217 32 A C 2.246 179.792 177.584 -0.064 0.000 1.175 32 A CA 1.448 53.442 52.037 -0.072 0.000 0.627 32 A CB -0.436 18.538 19.000 -0.045 0.000 0.815 32 A HN 0.530 nan 8.150 nan 0.000 0.443 33 R N -0.636 119.822 120.500 -0.070 0.000 2.081 33 R HA -0.036 4.304 4.340 0.000 0.000 0.235 33 R C 1.973 178.239 176.300 -0.056 0.000 1.131 33 R CA 1.603 57.669 56.100 -0.057 0.000 0.960 33 R CB -0.451 29.817 30.300 -0.054 0.000 0.856 33 R HN 0.571 nan 8.270 nan 0.000 0.436 34 I N 0.505 121.034 120.570 -0.068 0.000 2.286 34 I HA -0.275 3.895 4.170 0.000 0.000 0.248 34 I C 2.194 178.282 176.117 -0.048 0.000 1.115 34 I CA 0.838 62.103 61.300 -0.059 0.000 1.392 34 I CB -0.165 37.794 38.000 -0.069 0.000 1.065 34 I HN 0.157 nan 8.210 nan 0.000 0.418 35 I N 1.019 121.559 120.570 -0.051 0.000 2.179 35 I HA -0.274 3.896 4.170 0.000 0.000 0.242 35 I C 2.821 178.919 176.117 -0.033 0.000 1.088 35 I CA 1.770 63.049 61.300 -0.036 0.000 1.357 35 I CB -1.241 36.740 38.000 -0.031 0.000 1.051 35 I HN 0.181 nan 8.210 nan 0.000 0.409 36 A N 0.413 123.211 122.820 -0.037 0.000 1.883 36 A HA -0.227 4.093 4.320 0.000 0.000 0.217 36 A C 2.170 179.733 177.584 -0.036 0.000 1.186 36 A CA 1.708 53.723 52.037 -0.037 0.000 0.624 36 A CB -0.695 18.280 19.000 -0.041 0.000 0.822 36 A HN 0.507 nan 8.150 nan 0.000 0.444 37 E N -0.842 119.337 120.200 -0.036 0.000 2.204 37 E HA -0.109 4.241 4.350 0.000 0.000 0.195 37 E C 1.895 178.477 176.600 -0.029 0.000 0.990 37 E CA 1.372 57.752 56.400 -0.033 0.000 0.821 37 E CB -0.274 29.406 29.700 -0.034 0.000 0.750 37 E HN 0.619 nan 8.360 nan 0.000 0.477 38 T N 0.493 115.030 114.554 -0.028 0.000 2.821 38 T HA -0.105 4.245 4.350 0.000 0.000 0.267 38 T C 2.004 176.690 174.700 -0.022 0.000 1.046 38 T CA 1.393 63.478 62.100 -0.024 0.000 1.139 38 T CB 0.031 68.886 68.868 -0.022 0.000 0.871 38 T HN 0.216 nan 8.240 nan 0.000 0.454 39 V N 1.086 120.986 119.914 -0.024 0.000 3.647 39 V HA 0.221 4.341 4.120 0.000 0.000 0.279 39 V C 2.097 178.176 176.094 -0.025 0.000 1.314 39 V CA 0.078 62.364 62.300 -0.022 0.000 1.125 39 V CB -0.690 31.120 31.823 -0.021 0.000 0.907 39 V HN 0.422 nan 8.190 nan 0.000 0.434 40 R N 1.991 122.474 120.500 -0.028 0.000 2.148 40 R HA -0.095 4.245 4.340 0.000 0.000 0.227 40 R C 1.993 178.275 176.300 -0.031 0.000 1.103 40 R CA 1.704 57.785 56.100 -0.032 0.000 0.983 40 R CB -1.587 28.692 30.300 -0.035 0.000 0.874 40 R HN 0.618 nan 8.270 nan 0.000 0.451 41 T N -1.382 113.156 114.554 -0.027 0.000 3.163 41 T HA -0.052 4.298 4.350 0.000 0.000 0.260 41 T C 1.683 176.368 174.700 -0.024 0.000 1.156 41 T CA 1.016 63.100 62.100 -0.026 0.000 1.072 41 T CB -0.162 68.692 68.868 -0.022 0.000 0.937 41 T HN 0.484 nan 8.240 nan 0.000 0.528 42 T N -0.854 113.686 114.554 -0.023 0.000 3.086 42 T HA 0.339 4.689 4.350 0.000 0.000 0.250 42 T C 0.435 175.121 174.700 -0.023 0.000 1.074 42 T CA -0.604 61.484 62.100 -0.019 0.000 0.988 42 T CB -0.370 68.488 68.868 -0.016 0.000 0.988 42 T HN 0.331 nan 8.240 nan 0.000 0.530 43 L N 2.609 123.814 121.223 -0.030 0.000 2.367 43 L HA 0.564 4.904 4.340 0.000 0.000 0.275 43 L C 0.785 177.629 176.870 -0.045 0.000 1.129 43 L CA 1.495 56.314 54.840 -0.035 0.000 0.839 43 L CB -0.325 41.710 42.059 -0.040 0.000 1.133 43 L HN 0.655 nan 8.230 nan 0.000 0.453 44 G N 4.199 112.973 108.800 -0.043 0.000 2.796 44 G HA2 -0.203 3.757 3.960 0.000 0.000 0.571 44 G HA3 -0.203 3.757 3.960 0.000 0.000 0.571 44 G C -1.990 172.875 174.900 -0.058 0.000 1.370 44 G CA -0.404 44.660 45.100 -0.060 0.000 0.856 44 G HN 0.529 nan 8.290 nan 0.000 0.538 45 P HA -0.019 nan 4.420 nan 0.000 0.221 45 P C 1.461 178.735 177.300 -0.044 0.000 1.145 45 P CA 1.509 64.575 63.100 -0.057 0.000 0.795 45 P CB 0.116 31.681 31.700 -0.224 0.000 0.775 46 K N -1.042 119.288 120.400 -0.117 0.000 2.372 46 K HA 0.219 4.540 4.320 0.000 0.000 0.200 46 K C 1.116 177.698 176.600 -0.030 0.000 1.022 46 K CA 0.005 56.255 56.287 -0.061 0.000 1.125 46 K CB -0.027 32.408 32.500 -0.108 0.000 0.855 46 K HN 0.077 nan 8.250 nan 0.000 0.524 47 G N 1.543 110.324 108.800 -0.030 0.000 2.474 47 G HA2 0.076 4.036 3.960 0.000 0.000 0.233 47 G HA3 0.076 4.036 3.960 0.000 0.000 0.233 47 G C 0.193 175.089 174.900 -0.007 0.000 1.278 47 G CA -0.061 45.027 45.100 -0.021 0.000 0.861 47 G HN -0.043 nan 8.290 nan 0.000 0.567 48 M N 0.531 120.125 119.600 -0.009 0.000 2.762 48 M HA 0.397 4.877 4.480 0.000 0.000 0.306 48 M C -0.779 175.518 176.300 -0.005 0.000 1.223 48 M CA -0.744 54.553 55.300 -0.005 0.000 0.896 48 M CB 1.969 34.565 32.600 -0.007 0.000 1.684 48 M HN 0.371 nan 8.290 nan 0.000 0.491 49 D N 0.767 121.165 120.400 -0.004 0.000 2.326 49 D HA 0.521 5.161 4.640 0.000 0.000 0.248 49 D C -0.577 175.718 176.300 -0.009 0.000 1.001 49 D CA -0.381 53.616 54.000 -0.005 0.000 0.961 49 D CB 1.446 42.245 40.800 -0.002 0.000 1.183 49 D HN 0.240 nan 8.370 nan 0.000 0.502 50 K N 0.459 120.854 120.400 -0.009 0.000 2.259 50 K HA 0.535 4.855 4.320 0.000 0.000 0.249 50 K C -0.603 175.989 176.600 -0.013 0.000 0.942 50 K CA -0.814 55.467 56.287 -0.011 0.000 0.816 50 K CB 2.583 35.078 32.500 -0.009 0.000 1.155 50 K HN 0.314 nan 8.250 nan 0.000 0.428 51 M N 4.250 123.839 119.600 -0.018 0.000 2.114 51 M HA 0.348 4.829 4.480 0.000 0.000 0.332 51 M C -1.719 174.572 176.300 -0.016 0.000 1.014 51 M CA -0.630 54.655 55.300 -0.026 0.000 0.956 51 M CB 0.573 33.148 32.600 -0.043 0.000 1.551 51 M HN 0.458 nan 8.290 nan 0.000 0.427 52 L N 6.016 127.236 121.223 -0.006 0.000 2.313 52 L HA 0.690 5.030 4.340 0.000 0.000 0.283 52 L C -1.084 175.790 176.870 0.007 0.000 1.013 52 L CA -1.053 53.788 54.840 0.001 0.000 0.816 52 L CB 1.681 43.744 42.059 0.007 0.000 1.236 52 L HN 0.400 nan 8.230 nan 0.000 0.419 53 V N 1.595 121.512 119.914 0.004 0.000 2.407 53 V HA 0.217 4.337 4.120 0.000 0.000 0.291 53 V C -0.363 175.737 176.094 0.009 0.000 1.018 53 V CA -0.853 61.452 62.300 0.008 0.000 0.842 53 V CB 1.571 33.395 31.823 0.001 0.000 0.996 53 V HN 0.834 nan 8.190 nan 0.000 0.426 54 D N 3.314 123.722 120.400 0.013 0.000 2.414 54 D HA 0.106 4.746 4.640 0.000 0.000 0.259 54 D C 1.528 177.833 176.300 0.009 0.000 1.269 54 D CA 0.157 54.163 54.000 0.010 0.000 1.028 54 D CB 0.532 41.339 40.800 0.012 0.000 1.093 54 D HN 0.444 nan 8.370 nan 0.000 0.545 55 S N -0.909 114.796 115.700 0.008 0.000 2.419 55 S HA -0.154 4.316 4.470 0.000 0.000 0.233 55 S C 1.775 176.380 174.600 0.007 0.000 1.016 55 S CA 0.635 58.839 58.200 0.007 0.000 0.974 55 S CB -0.701 62.503 63.200 0.006 0.000 0.786 55 S HN 0.529 nan 8.310 nan 0.000 0.492 56 L N 0.447 121.675 121.223 0.009 0.000 2.509 56 L HA 0.329 4.670 4.340 0.000 0.000 0.222 56 L C 1.968 178.845 176.870 0.012 0.000 1.123 56 L CA 0.476 55.322 54.840 0.009 0.000 0.856 56 L CB -0.594 41.470 42.059 0.009 0.000 0.985 56 L HN 0.614 nan 8.230 nan 0.000 0.456 57 G N 0.375 109.183 108.800 0.014 0.000 2.163 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.213 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.213 57 G C -0.052 174.864 174.900 0.027 0.000 0.991 57 G CA 0.052 45.162 45.100 0.017 0.000 0.653 57 G HN 0.405 nan 8.290 nan 0.000 0.518 58 D N 0.642 121.060 120.400 0.029 0.000 2.389 58 D HA 0.461 5.101 4.640 0.000 0.000 0.247 58 D C 0.788 177.124 176.300 0.060 0.000 1.128 58 D CA -0.104 53.922 54.000 0.044 0.000 0.884 58 D CB 0.322 41.140 40.800 0.031 0.000 1.194 58 D HN 0.137 nan 8.370 nan 0.000 0.441 59 I N 4.203 124.841 120.570 0.113 0.000 2.378 59 I HA 0.282 4.452 4.170 0.000 0.000 0.291 59 I C -0.589 175.651 176.117 0.203 0.000 0.992 59 I CA -0.865 60.510 61.300 0.124 0.000 1.154 59 I CB 1.493 39.537 38.000 0.073 0.000 1.315 59 I HN 0.228 nan 8.210 nan 0.000 0.448 60 V N 7.057 127.033 119.914 0.103 0.000 2.487 60 V HA 0.424 4.544 4.120 0.000 0.000 0.298 60 V C -0.179 175.953 176.094 0.064 0.000 1.028 60 V CA -0.654 61.711 62.300 0.108 0.000 0.860 60 V CB 2.611 34.468 31.823 0.055 0.000 0.991 60 V HN 0.432 nan 8.190 nan 0.000 0.427 61 V N 4.892 124.861 119.914 0.091 0.000 2.349 61 V HA 0.693 4.813 4.120 0.000 0.000 0.284 61 V C 0.098 176.214 176.094 0.036 0.000 1.014 61 V CA -0.174 62.145 62.300 0.032 0.000 0.826 61 V CB 1.520 33.341 31.823 -0.003 0.000 1.009 61 V HN 1.070 nan 8.190 nan 0.000 0.431 62 T N 0.483 115.046 114.554 0.016 0.000 2.778 62 T HA 0.416 4.766 4.350 0.000 0.000 0.293 62 T C 0.396 175.097 174.700 0.001 0.000 1.144 62 T CA -0.630 61.475 62.100 0.008 0.000 1.010 62 T CB 2.352 71.222 68.868 0.003 0.000 1.325 62 T HN 0.421 nan 8.240 nan 0.000 0.515 63 N N -0.580 118.119 118.700 -0.002 0.000 2.166 63 N HA 0.025 4.766 4.740 0.000 0.000 0.213 63 N C -0.728 174.777 175.510 -0.008 0.000 1.222 63 N CA -0.021 53.026 53.050 -0.005 0.000 0.900 63 N CB 0.622 39.108 38.487 -0.002 0.000 1.055 63 N HN 0.693 nan 8.380 nan 0.000 0.515 64 D N 1.011 121.406 120.400 -0.009 0.000 2.346 64 D HA 0.027 4.667 4.640 0.000 0.000 0.260 64 D C 1.488 177.782 176.300 -0.011 0.000 1.252 64 D CA -0.089 53.904 54.000 -0.012 0.000 0.895 64 D CB 0.902 41.693 40.800 -0.016 0.000 1.097 64 D HN 0.136 nan 8.370 nan 0.000 0.489 65 C N 4.129 123.422 119.300 -0.012 0.000 2.413 65 C HA -0.136 4.324 4.460 0.000 0.000 0.276 65 C C 2.600 177.584 174.990 -0.009 0.000 1.236 65 C CA 1.361 60.372 59.018 -0.012 0.000 1.735 65 C CB -1.270 26.462 27.740 -0.014 0.000 2.031 65 C HN 0.809 nan 8.230 nan 0.000 0.474 66 A N -0.167 122.647 122.820 -0.009 0.000 1.883 66 A HA -0.185 4.135 4.320 0.000 0.000 0.217 66 A C 2.305 179.885 177.584 -0.006 0.000 1.186 66 A CA 2.850 54.883 52.037 -0.007 0.000 0.624 66 A CB -1.439 17.557 19.000 -0.006 0.000 0.822 66 A HN 0.660 nan 8.150 nan 0.000 0.444 67 T N 0.450 115.000 114.554 -0.007 0.000 2.746 67 T HA -0.102 4.248 4.350 0.000 0.000 0.267 67 T C 1.822 176.520 174.700 -0.002 0.000 1.039 67 T CA 1.378 63.475 62.100 -0.005 0.000 1.142 67 T CB -0.299 68.565 68.868 -0.007 0.000 0.866 67 T HN 0.306 nan 8.240 nan 0.000 0.444 68 I N 1.284 121.852 120.570 -0.004 0.000 2.127 68 I HA -0.102 4.068 4.170 0.000 0.000 0.241 68 I C 2.381 178.497 176.117 -0.002 0.000 1.075 68 I CA 1.487 62.785 61.300 -0.003 0.000 1.334 68 I CB -1.213 36.784 38.000 -0.006 0.000 1.040 68 I HN 0.277 nan 8.210 nan 0.000 0.405 69 L N 0.184 121.405 121.223 -0.003 0.000 2.201 69 L HA -0.207 4.133 4.340 0.000 0.000 0.212 69 L C 2.116 178.987 176.870 0.001 0.000 1.105 69 L CA 1.356 56.195 54.840 -0.002 0.000 0.775 69 L CB -0.617 41.440 42.059 -0.003 0.000 0.913 69 L HN 0.282 nan 8.230 nan 0.000 0.440 70 D N -0.094 120.306 120.400 0.000 0.000 2.194 70 D HA -0.145 4.495 4.640 0.000 0.000 0.204 70 D C 2.184 178.485 176.300 0.003 0.000 0.964 70 D CA 0.950 54.951 54.000 0.002 0.000 0.846 70 D CB 0.322 41.122 40.800 0.001 0.000 0.962 70 D HN -0.060 nan 8.370 nan 0.000 0.490 71 K N -0.006 120.396 120.400 0.003 0.000 2.137 71 K HA 0.110 4.430 4.320 0.000 0.000 0.202 71 K C 0.706 177.309 176.600 0.005 0.000 1.052 71 K CA 0.094 56.383 56.287 0.005 0.000 0.961 71 K CB 0.019 32.523 32.500 0.006 0.000 0.741 71 K HN 0.297 nan 8.250 nan 0.000 0.452 72 I N 2.328 122.900 120.570 0.004 0.000 2.752 72 I HA -0.112 4.058 4.170 0.000 0.000 0.287 72 I C 0.378 176.498 176.117 0.005 0.000 1.188 72 I CA -0.025 61.277 61.300 0.004 0.000 1.427 72 I CB 0.228 38.229 38.000 0.002 0.000 1.365 72 I HN -0.034 nan 8.210 nan 0.000 0.585 73 D N 7.081 127.485 120.400 0.006 0.000 2.500 73 D HA 0.321 4.961 4.640 0.000 0.000 0.219 73 D C -0.555 175.751 176.300 0.009 0.000 1.137 73 D CA -0.245 53.759 54.000 0.007 0.000 0.946 73 D CB 0.153 40.957 40.800 0.006 0.000 1.022 73 D HN 0.253 nan 8.370 nan 0.000 0.518 74 L N 3.098 124.328 121.223 0.012 0.000 2.349 74 L HA 0.221 4.561 4.340 0.000 0.000 0.275 74 L C 1.517 178.400 176.870 0.021 0.000 1.115 74 L CA -0.611 54.240 54.840 0.019 0.000 0.820 74 L CB 1.344 43.416 42.059 0.022 0.000 1.135 74 L HN 0.314 nan 8.230 nan 0.000 0.445 75 Q N 0.762 120.581 119.800 0.032 0.000 2.252 75 Q HA 0.014 4.355 4.340 0.000 0.000 0.195 75 Q C 0.448 176.461 176.000 0.022 0.000 0.974 75 Q CA 0.589 56.406 55.803 0.023 0.000 0.846 75 Q CB -0.191 28.562 28.738 0.024 0.000 0.943 75 Q HN 0.596 nan 8.270 nan 0.000 0.516 76 H N 3.301 122.355 119.070 -0.027 0.000 3.094 76 H HA -0.040 4.516 4.556 0.000 0.000 0.320 76 H C -1.565 173.741 175.328 -0.036 0.000 1.000 76 H CA -0.733 55.290 56.048 -0.041 0.000 1.413 76 H CB 1.046 30.774 29.762 -0.056 0.000 1.405 76 H HN -0.062 nan 8.280 nan 0.000 0.586 77 P HA -0.221 nan 4.420 nan 0.000 0.216 77 P C 0.955 178.306 177.300 0.086 0.000 1.153 77 P CA 2.118 65.173 63.100 -0.076 0.000 0.858 77 P CB 0.089 31.681 31.700 -0.179 0.000 0.789 78 A N -0.164 122.839 122.820 0.304 0.000 1.933 78 A HA -0.081 4.239 4.320 0.000 0.000 0.218 78 A C 2.317 179.969 177.584 0.112 0.000 1.175 78 A CA 1.968 54.123 52.037 0.196 0.000 0.628 78 A CB -1.566 17.536 19.000 0.170 0.000 0.814 78 A HN 0.196 nan 8.150 nan 0.000 0.444 79 A N -0.181 122.723 122.820 0.140 0.000 1.933 79 A HA -0.145 4.175 4.320 0.000 0.000 0.218 79 A C 2.104 179.714 177.584 0.042 0.000 1.175 79 A CA 1.739 53.808 52.037 0.052 0.000 0.628 79 A CB -0.400 18.631 19.000 0.051 0.000 0.814 79 A HN 0.525 nan 8.150 nan 0.000 0.444 80 K N -0.888 119.543 120.400 0.051 0.000 2.097 80 K HA -0.061 4.259 4.320 0.000 0.000 0.206 80 K C 1.988 178.601 176.600 0.022 0.000 1.049 80 K CA 1.605 57.909 56.287 0.028 0.000 0.933 80 K CB -0.280 32.231 32.500 0.019 0.000 0.717 80 K HN 0.512 nan 8.250 nan 0.000 0.442 81 M N -0.259 119.358 119.600 0.028 0.000 2.279 81 M HA -0.156 4.324 4.480 0.000 0.000 0.264 81 M C 2.100 178.410 176.300 0.017 0.000 1.062 81 M CA 1.202 56.515 55.300 0.022 0.000 1.099 81 M CB -0.124 32.493 32.600 0.028 0.000 1.394 81 M HN 0.108 nan 8.290 nan 0.000 0.426 82 M N -0.391 119.218 119.600 0.014 0.000 2.319 82 M HA -0.076 4.404 4.480 0.000 0.000 0.265 82 M C 1.802 178.104 176.300 0.003 0.000 1.068 82 M CA 1.138 56.441 55.300 0.005 0.000 1.118 82 M CB -0.154 32.444 32.600 -0.003 0.000 1.395 82 M HN -0.002 nan 8.290 nan 0.000 0.435 83 V N 0.073 119.991 119.914 0.006 0.000 2.407 83 V HA -0.274 3.846 4.120 0.000 0.000 0.248 83 V C 1.992 178.089 176.094 0.005 0.000 1.055 83 V CA 1.874 64.177 62.300 0.004 0.000 1.049 83 V CB -0.861 30.966 31.823 0.006 0.000 0.662 83 V HN 0.499 nan 8.190 nan 0.000 0.455 84 E N -0.075 120.129 120.200 0.007 0.000 2.150 84 E HA -0.153 4.197 4.350 0.000 0.000 0.193 84 E C 2.254 178.858 176.600 0.007 0.000 0.985 84 E CA 1.262 57.667 56.400 0.008 0.000 0.814 84 E CB -0.201 29.505 29.700 0.011 0.000 0.752 84 E HN 0.495 nan 8.360 nan 0.000 0.466 85 V N 1.617 121.534 119.914 0.006 0.000 2.295 85 V HA -0.285 3.835 4.120 0.000 0.000 0.246 85 V C 2.396 178.490 176.094 0.000 0.000 1.049 85 V CA 1.993 64.295 62.300 0.004 0.000 1.024 85 V CB -0.727 31.095 31.823 -0.001 0.000 0.648 85 V HN 0.316 nan 8.190 nan 0.000 0.447 86 A N -0.473 122.346 122.820 -0.002 0.000 1.898 86 A HA -0.205 4.115 4.320 0.000 0.000 0.216 86 A C 2.302 179.885 177.584 -0.001 0.000 1.181 86 A CA 1.806 53.841 52.037 -0.004 0.000 0.620 86 A CB -0.419 18.577 19.000 -0.006 0.000 0.819 86 A HN 0.524 nan 8.150 nan 0.000 0.442 87 K N -0.844 119.557 120.400 0.001 0.000 2.057 87 K HA -0.106 4.214 4.320 0.000 0.000 0.207 87 K C 2.111 178.714 176.600 0.004 0.000 1.049 87 K CA 1.791 58.079 56.287 0.003 0.000 0.931 87 K CB -0.440 32.063 32.500 0.004 0.000 0.714 87 K HN 0.481 nan 8.250 nan 0.000 0.440 88 T N 1.110 115.667 114.554 0.006 0.000 2.777 88 T HA -0.183 4.167 4.350 0.000 0.000 0.266 88 T C 1.875 176.579 174.700 0.007 0.000 1.040 88 T CA 1.446 63.550 62.100 0.008 0.000 1.141 88 T CB -0.169 68.705 68.868 0.010 0.000 0.868 88 T HN 0.205 nan 8.240 nan 0.000 0.444 89 Q N 1.479 121.282 119.800 0.005 0.000 2.096 89 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 89 Q C 1.865 177.867 176.000 0.003 0.000 0.982 89 Q CA 2.122 57.927 55.803 0.003 0.000 0.850 89 Q CB -0.620 28.118 28.738 -0.001 0.000 0.901 89 Q HN 0.567 nan 8.270 nan 0.000 0.422 90 D N -0.711 119.690 120.400 0.002 0.000 2.117 90 D HA -0.148 4.492 4.640 0.000 0.000 0.197 90 D C 1.487 177.791 176.300 0.006 0.000 0.987 90 D CA 1.313 55.314 54.000 0.002 0.000 0.829 90 D CB 0.097 40.896 40.800 -0.001 0.000 0.961 90 D HN 0.240 nan 8.370 nan 0.000 0.460 91 K N -0.264 120.141 120.400 0.008 0.000 2.103 91 K HA -0.068 4.252 4.320 0.000 0.000 0.204 91 K C 2.020 178.627 176.600 0.013 0.000 1.052 91 K CA 0.796 57.090 56.287 0.011 0.000 0.945 91 K CB 0.119 32.626 32.500 0.011 0.000 0.722 91 K HN 0.190 nan 8.250 nan 0.000 0.443 92 E N -0.077 120.130 120.200 0.011 0.000 2.060 92 E HA -0.042 4.309 4.350 0.000 0.000 0.189 92 E C 1.380 177.987 176.600 0.013 0.000 0.974 92 E CA 1.045 57.452 56.400 0.012 0.000 0.808 92 E CB 0.274 29.981 29.700 0.011 0.000 0.768 92 E HN 0.244 nan 8.360 nan 0.000 0.453 93 A N -0.933 121.893 122.820 0.010 0.000 2.551 93 A HA 0.513 4.833 4.320 0.000 0.000 0.252 93 A C 1.456 179.045 177.584 0.009 0.000 1.199 93 A CA 0.993 53.036 52.037 0.010 0.000 0.972 93 A CB 0.514 19.518 19.000 0.008 0.000 1.153 93 A HN 0.246 nan 8.150 nan 0.000 0.559 94 G N 0.270 109.075 108.800 0.008 0.000 5.266 94 G HA2 -0.317 3.644 3.960 0.000 0.000 0.262 94 G HA3 -0.317 3.644 3.960 0.000 0.000 0.262 94 G C 0.129 175.030 174.900 0.000 0.000 1.359 94 G CA 0.546 45.649 45.100 0.005 0.000 0.955 94 G HN 0.490 nan 8.290 nan 0.000 0.754 95 D N 1.863 122.263 120.400 0.001 0.000 2.354 95 D HA 0.490 5.130 4.640 0.000 0.000 0.247 95 D C 1.261 177.558 176.300 -0.004 0.000 1.138 95 D CA 1.445 55.444 54.000 -0.002 0.000 0.958 95 D CB 0.704 41.504 40.800 -0.000 0.000 1.144 95 D HN 1.689 nan 8.370 nan 0.000 0.458 96 G N 0.137 108.933 108.800 -0.007 0.000 2.131 96 G HA2 -0.302 3.658 3.960 0.000 0.000 0.223 96 G HA3 -0.302 3.658 3.960 0.000 0.000 0.223 96 G C 1.028 175.921 174.900 -0.012 0.000 0.990 96 G CA 0.916 46.010 45.100 -0.010 0.000 0.671 96 G HN 0.576 nan 8.290 nan 0.000 0.521 97 T N -3.218 111.329 114.554 -0.012 0.000 2.904 97 T HA -0.003 4.347 4.350 0.000 0.000 0.267 97 T C 2.209 176.898 174.700 -0.017 0.000 1.059 97 T CA 2.418 64.511 62.100 -0.012 0.000 1.137 97 T CB -0.321 68.541 68.868 -0.010 0.000 0.879 97 T HN 0.255 nan 8.240 nan 0.000 0.467 98 T N 1.947 116.489 114.554 -0.019 0.000 2.812 98 T HA -0.040 4.310 4.350 0.000 0.000 0.264 98 T C 2.235 176.917 174.700 -0.030 0.000 1.042 98 T CA 1.642 63.728 62.100 -0.024 0.000 1.140 98 T CB -0.873 67.981 68.868 -0.024 0.000 0.870 98 T HN 0.460 nan 8.240 nan 0.000 0.445 99 T N 2.285 116.821 114.554 -0.030 0.000 2.665 99 T HA -0.128 4.222 4.350 0.000 0.000 0.268 99 T C 2.386 177.061 174.700 -0.042 0.000 1.035 99 T CA 1.380 63.458 62.100 -0.037 0.000 1.151 99 T CB -0.630 68.220 68.868 -0.031 0.000 0.862 99 T HN 0.436 nan 8.240 nan 0.000 0.438 100 A N 0.813 123.614 122.820 -0.032 0.000 1.883 100 A HA -0.079 4.241 4.320 0.000 0.000 0.217 100 A C 2.617 180.178 177.584 -0.039 0.000 1.186 100 A CA 1.647 53.664 52.037 -0.033 0.000 0.624 100 A CB -1.067 17.921 19.000 -0.019 0.000 0.822 100 A HN 0.363 nan 8.150 nan 0.000 0.444 101 V N -0.476 119.418 119.914 -0.033 0.000 2.307 101 V HA -0.216 3.904 4.120 0.000 0.000 0.245 101 V C 2.569 178.637 176.094 -0.044 0.000 1.045 101 V CA 1.951 64.231 62.300 -0.033 0.000 1.024 101 V CB -0.743 31.065 31.823 -0.026 0.000 0.651 101 V HN 0.366 nan 8.190 nan 0.000 0.449 102 V N -0.226 119.659 119.914 -0.047 0.000 2.407 102 V HA -0.242 3.878 4.120 0.000 0.000 0.248 102 V C 2.125 178.174 176.094 -0.074 0.000 1.055 102 V CA 2.076 64.343 62.300 -0.055 0.000 1.049 102 V CB -0.466 31.326 31.823 -0.052 0.000 0.662 102 V HN 0.456 nan 8.190 nan 0.000 0.455 103 I N 0.089 120.606 120.570 -0.088 0.000 2.353 103 I HA -0.140 4.030 4.170 0.000 0.000 0.248 103 I C 2.597 178.626 176.117 -0.148 0.000 1.119 103 I CA 1.138 62.358 61.300 -0.135 0.000 1.417 103 I CB -0.470 37.439 38.000 -0.151 0.000 1.078 103 I HN 0.264 nan 8.210 nan 0.000 0.421 104 A N 0.919 123.678 122.820 -0.101 0.000 1.877 104 A HA -0.127 4.193 4.320 0.000 0.000 0.216 104 A C 2.433 179.982 177.584 -0.058 0.000 1.186 104 A CA 1.918 53.910 52.037 -0.075 0.000 0.620 104 A CB -1.433 17.544 19.000 -0.039 0.000 0.822 104 A HN 0.437 nan 8.150 nan 0.000 0.443 105 G N -0.561 108.206 108.800 -0.054 0.000 2.421 105 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 105 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 105 G C 1.469 176.340 174.900 -0.048 0.000 1.171 105 G CA 1.347 46.420 45.100 -0.045 0.000 0.775 105 G HN 0.567 nan 8.290 nan 0.000 0.543 106 E N -0.199 119.959 120.200 -0.070 0.000 2.110 106 E HA -0.065 4.285 4.350 0.000 0.000 0.193 106 E C 2.369 178.926 176.600 -0.072 0.000 0.988 106 E CA 0.413 56.769 56.400 -0.073 0.000 0.804 106 E CB -0.315 29.328 29.700 -0.096 0.000 0.745 106 E HN 0.222 nan 8.360 nan 0.000 0.458 107 L N 0.226 121.381 121.223 -0.114 0.000 2.046 107 L HA -0.108 4.232 4.340 0.000 0.000 0.208 107 L C 2.227 179.171 176.870 0.123 0.000 1.077 107 L CA 1.524 56.306 54.840 -0.096 0.000 0.747 107 L CB -0.904 41.024 42.059 -0.219 0.000 0.896 107 L HN 0.299 nan 8.230 nan 0.000 0.432 108 L N -1.207 120.056 121.223 0.067 0.000 2.093 108 L HA -0.181 4.159 4.340 0.000 0.000 0.208 108 L C 2.741 179.634 176.870 0.038 0.000 1.085 108 L CA 0.955 55.834 54.840 0.066 0.000 0.755 108 L CB -0.453 41.620 42.059 0.023 0.000 0.904 108 L HN 0.283 nan 8.230 nan 0.000 0.435 109 R N 0.559 121.068 120.500 0.016 0.000 2.075 109 R HA -0.149 4.192 4.340 0.000 0.000 0.232 109 R C 2.179 178.493 176.300 0.023 0.000 1.126 109 R CA 1.238 57.341 56.100 0.005 0.000 0.963 109 R CB 0.024 30.317 30.300 -0.011 0.000 0.858 109 R HN 0.240 nan 8.270 nan 0.000 0.435 110 K N 0.119 120.547 120.400 0.048 0.000 2.148 110 K HA -0.046 4.274 4.320 0.000 0.000 0.204 110 K C 1.990 178.648 176.600 0.097 0.000 1.050 110 K CA 1.120 57.452 56.287 0.075 0.000 0.942 110 K CB -0.079 32.476 32.500 0.092 0.000 0.724 110 K HN 0.239 nan 8.250 nan 0.000 0.446 111 A N 1.478 124.368 122.820 0.116 0.000 1.969 111 A HA -0.175 4.145 4.320 0.000 0.000 0.218 111 A C 2.027 179.596 177.584 -0.024 0.000 1.169 111 A CA 1.400 53.441 52.037 0.007 0.000 0.635 111 A CB -0.322 18.625 19.000 -0.087 0.000 0.810 111 A HN 0.404 nan 8.150 nan 0.000 0.445 112 E N 0.029 120.226 120.200 -0.006 0.000 2.268 112 E HA -0.183 4.167 4.350 0.000 0.000 0.195 112 E C 1.693 178.287 176.600 -0.011 0.000 0.995 112 E CA 1.006 57.397 56.400 -0.016 0.000 0.836 112 E CB -0.088 29.604 29.700 -0.013 0.000 0.763 112 E HN 0.746 nan 8.360 nan 0.000 0.491 113 E N 0.168 120.369 120.200 0.002 0.000 2.106 113 E HA -0.158 4.192 4.350 0.000 0.000 0.192 113 E C 2.084 178.684 176.600 0.000 0.000 0.984 113 E CA 0.865 57.267 56.400 0.004 0.000 0.806 113 E CB 0.039 29.748 29.700 0.016 0.000 0.750 113 E HN 0.379 nan 8.360 nan 0.000 0.458 114 L N 0.535 121.756 121.223 -0.004 0.000 2.240 114 L HA -0.087 4.253 4.340 0.000 0.000 0.211 114 L C 2.346 179.203 176.870 -0.023 0.000 1.106 114 L CA 0.429 55.263 54.840 -0.011 0.000 0.793 114 L CB -0.233 41.815 42.059 -0.018 0.000 0.927 114 L HN 0.154 nan 8.230 nan 0.000 0.446 115 L N -0.483 120.720 121.223 -0.033 0.000 2.056 115 L HA -0.199 4.141 4.340 0.000 0.000 0.207 115 L C 2.186 179.039 176.870 -0.029 0.000 1.078 115 L CA 1.142 55.957 54.840 -0.040 0.000 0.749 115 L CB -0.496 41.536 42.059 -0.046 0.000 0.901 115 L HN 0.289 nan 8.230 nan 0.000 0.433 116 D N -0.304 120.085 120.400 -0.019 0.000 2.263 116 D HA -0.229 4.412 4.640 0.000 0.000 0.208 116 D C 2.001 178.295 176.300 -0.010 0.000 0.971 116 D CA 1.064 55.056 54.000 -0.013 0.000 0.867 116 D CB 0.176 40.971 40.800 -0.009 0.000 0.929 116 D HN 0.394 nan 8.370 nan 0.000 0.492 117 Q N 0.160 119.954 119.800 -0.009 0.000 2.444 117 Q HA -0.046 4.295 4.340 0.000 0.000 0.206 117 Q C -0.199 175.798 176.000 -0.005 0.000 0.948 117 Q CA 0.165 55.966 55.803 -0.004 0.000 0.946 117 Q CB 0.266 29.003 28.738 -0.000 0.000 1.027 117 Q HN 0.051 nan 8.270 nan 0.000 0.513 118 N N -0.023 118.671 118.700 -0.012 0.000 2.818 118 N HA -0.165 4.575 4.740 0.000 0.000 0.250 118 N C -1.162 174.347 175.510 -0.001 0.000 1.108 118 N CA 0.639 53.681 53.050 -0.013 0.000 0.745 118 N CB -1.144 37.340 38.487 -0.006 0.000 1.104 118 N HN 0.260 nan 8.380 nan 0.000 0.557 119 I N 1.710 122.279 120.570 -0.002 0.000 2.416 119 I HA 0.021 4.191 4.170 0.000 0.000 0.288 119 I C 1.484 177.618 176.117 0.029 0.000 1.051 119 I CA -0.287 61.025 61.300 0.020 0.000 1.375 119 I CB 0.332 38.336 38.000 0.007 0.000 1.407 119 I HN 0.146 nan 8.210 nan 0.000 0.516 120 H N 10.005 129.060 119.070 -0.025 0.000 3.094 120 H HA 0.011 4.567 4.556 0.000 0.000 0.320 120 H C -1.424 173.882 175.328 -0.038 0.000 1.000 120 H CA -0.840 55.193 56.048 -0.025 0.000 1.413 120 H CB 1.166 30.916 29.762 -0.019 0.000 1.405 120 H HN 0.352 nan 8.280 nan 0.000 0.586 121 P HA -0.218 nan 4.420 nan 0.000 0.217 121 P C 1.639 179.017 177.300 0.130 0.000 1.148 121 P CA 1.601 64.705 63.100 0.007 0.000 0.834 121 P CB 0.174 31.831 31.700 -0.071 0.000 0.783 122 S N -0.880 115.066 115.700 0.409 0.000 2.400 122 S HA -0.137 4.333 4.470 0.000 0.000 0.232 122 S C 1.925 176.561 174.600 0.059 0.000 1.025 122 S CA 0.980 59.283 58.200 0.171 0.000 0.993 122 S CB -0.722 62.470 63.200 -0.013 0.000 0.808 122 S HN -0.129 nan 8.310 nan 0.000 0.478 123 I N 1.609 122.220 120.570 0.069 0.000 2.233 123 I HA -0.075 4.096 4.170 0.000 0.000 0.243 123 I C 2.306 178.418 176.117 -0.009 0.000 1.093 123 I CA 1.074 62.384 61.300 0.017 0.000 1.380 123 I CB -1.406 36.609 38.000 0.025 0.000 1.067 123 I HN 0.365 nan 8.210 nan 0.000 0.413 124 I N 0.461 121.001 120.570 -0.049 0.000 2.208 124 I HA -0.301 3.870 4.170 0.000 0.000 0.245 124 I C 2.558 178.553 176.117 -0.204 0.000 1.097 124 I CA 1.491 62.681 61.300 -0.182 0.000 1.363 124 I CB -0.779 37.052 38.000 -0.282 0.000 1.051 124 I HN 0.195 nan 8.210 nan 0.000 0.413 125 T N 0.625 115.120 114.554 -0.097 0.000 2.684 125 T HA -0.242 4.108 4.350 0.000 0.000 0.267 125 T C 1.983 176.722 174.700 0.064 0.000 1.036 125 T CA 1.698 63.794 62.100 -0.007 0.000 1.148 125 T CB -0.170 68.710 68.868 0.020 0.000 0.863 125 T HN 0.316 nan 8.240 nan 0.000 0.436 126 K N 0.275 120.700 120.400 0.041 0.000 2.032 126 K HA -0.103 4.217 4.320 0.000 0.000 0.209 126 K C 2.475 179.119 176.600 0.075 0.000 1.048 126 K CA 1.647 57.963 56.287 0.048 0.000 0.927 126 K CB -0.664 31.849 32.500 0.021 0.000 0.712 126 K HN 0.358 nan 8.250 nan 0.000 0.441 127 G N -0.115 108.734 108.800 0.082 0.000 2.418 127 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 127 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 127 G C 1.404 176.439 174.900 0.226 0.000 1.158 127 G CA 0.885 46.059 45.100 0.124 0.000 0.771 127 G HN 0.419 nan 8.290 nan 0.000 0.545 128 Y N 0.918 121.256 120.300 0.065 0.000 2.181 128 Y HA -0.087 4.464 4.550 0.000 0.000 0.288 128 Y C 3.268 179.155 175.900 -0.021 0.000 1.146 128 Y CA 0.388 58.560 58.100 0.119 0.000 1.164 128 Y CB 0.043 38.659 38.460 0.261 0.000 0.982 128 Y HN 0.308 nan 8.280 nan 0.000 0.515 129 A N 0.290 123.215 122.820 0.176 0.000 1.902 129 A HA -0.184 4.137 4.320 0.000 0.000 0.217 129 A C 2.171 179.753 177.584 -0.003 0.000 1.181 129 A CA 1.363 53.446 52.037 0.077 0.000 0.623 129 A CB -1.022 18.025 19.000 0.078 0.000 0.818 129 A HN 0.463 nan 8.150 nan 0.000 0.443 130 L N -0.873 120.365 121.223 0.024 0.000 2.012 130 L HA -0.236 4.104 4.340 0.000 0.000 0.210 130 L C 3.137 179.996 176.870 -0.019 0.000 1.073 130 L CA 1.270 56.145 54.840 0.058 0.000 0.748 130 L CB -0.609 41.530 42.059 0.134 0.000 0.891 130 L HN 0.465 nan 8.230 nan 0.000 0.431 131 A N -0.185 122.517 122.820 -0.195 0.000 1.902 131 A HA -0.140 4.180 4.320 0.000 0.000 0.217 131 A C 2.502 179.656 177.584 -0.718 0.000 1.181 131 A CA 1.646 53.373 52.037 -0.518 0.000 0.623 131 A CB -0.640 17.765 19.000 -0.992 0.000 0.818 131 A HN 0.419 nan 8.150 nan 0.000 0.443 132 A N -0.333 122.074 122.820 -0.688 0.000 1.933 132 A HA -0.152 4.168 4.320 0.000 0.000 0.218 132 A C 1.927 179.419 177.584 -0.153 0.000 1.175 132 A CA 1.713 53.570 52.037 -0.300 0.000 0.628 132 A CB -0.463 18.518 19.000 -0.032 0.000 0.814 132 A HN 0.617 nan 8.150 nan 0.000 0.444 133 E N -0.714 119.402 120.200 -0.141 0.000 2.072 133 E HA -0.182 4.168 4.350 0.000 0.000 0.191 133 E C 2.078 178.585 176.600 -0.156 0.000 0.985 133 E CA 1.384 57.722 56.400 -0.103 0.000 0.801 133 E CB -0.046 29.614 29.700 -0.067 0.000 0.750 133 E HN 0.510 nan 8.360 nan 0.000 0.452 134 K N 1.040 121.289 120.400 -0.251 0.000 2.057 134 K HA -0.082 4.238 4.320 0.000 0.000 0.206 134 K C 1.860 178.319 176.600 -0.235 0.000 1.050 134 K CA 1.345 57.417 56.287 -0.358 0.000 0.935 134 K CB -0.378 31.704 32.500 -0.697 0.000 0.715 134 K HN 0.095 nan 8.250 nan 0.000 0.439 135 A N 0.727 123.431 122.820 -0.193 0.000 1.917 135 A HA -0.244 4.077 4.320 0.000 0.000 0.219 135 A C 2.054 179.602 177.584 -0.060 0.000 1.182 135 A CA 1.837 53.817 52.037 -0.095 0.000 0.633 135 A CB -0.647 18.332 19.000 -0.033 0.000 0.819 135 A HN 0.422 nan 8.150 nan 0.000 0.448 136 Q N -0.386 119.377 119.800 -0.061 0.000 2.167 136 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 136 Q C 1.877 177.848 176.000 -0.048 0.000 0.970 136 Q CA 1.560 57.340 55.803 -0.039 0.000 0.855 136 Q CB -0.334 28.386 28.738 -0.031 0.000 0.911 136 Q HN 0.834 nan 8.270 nan 0.000 0.438 137 E N 0.130 120.284 120.200 -0.077 0.000 2.028 137 E HA -0.115 4.236 4.350 0.000 0.000 0.191 137 E C 2.021 178.584 176.600 -0.062 0.000 0.988 137 E CA 0.526 56.881 56.400 -0.075 0.000 0.799 137 E CB 0.029 29.663 29.700 -0.110 0.000 0.755 137 E HN 0.196 nan 8.360 nan 0.000 0.447 138 I N 1.339 121.864 120.570 -0.075 0.000 2.208 138 I HA -0.279 3.891 4.170 0.000 0.000 0.245 138 I C 2.434 178.536 176.117 -0.025 0.000 1.097 138 I CA 1.384 62.654 61.300 -0.050 0.000 1.363 138 I CB -1.000 36.969 38.000 -0.052 0.000 1.051 138 I HN 0.197 nan 8.210 nan 0.000 0.413 139 L N 0.155 121.365 121.223 -0.022 0.000 2.046 139 L HA -0.237 4.103 4.340 0.000 0.000 0.208 139 L C 2.169 179.035 176.870 -0.006 0.000 1.077 139 L CA 1.356 56.192 54.840 -0.007 0.000 0.747 139 L CB -0.663 41.394 42.059 -0.004 0.000 0.896 139 L HN 0.200 nan 8.230 nan 0.000 0.432 140 D N -0.470 119.922 120.400 -0.013 0.000 2.218 140 D HA -0.202 4.438 4.640 0.000 0.000 0.204 140 D C 2.042 178.337 176.300 -0.008 0.000 0.976 140 D CA 1.002 54.996 54.000 -0.009 0.000 0.853 140 D CB 0.092 40.883 40.800 -0.014 0.000 0.939 140 D HN 0.414 nan 8.370 nan 0.000 0.481 141 E N 0.408 120.602 120.200 -0.011 0.000 2.060 141 E HA -0.074 4.277 4.350 0.000 0.000 0.189 141 E C 2.181 178.780 176.600 -0.001 0.000 0.974 141 E CA 0.349 56.744 56.400 -0.008 0.000 0.808 141 E CB 0.079 29.770 29.700 -0.014 0.000 0.768 141 E HN 0.381 nan 8.360 nan 0.000 0.453 142 I N -1.167 119.404 120.570 0.002 0.000 3.428 142 I HA 0.249 4.419 4.170 0.000 0.000 0.286 142 I C 0.829 176.952 176.117 0.011 0.000 1.287 142 I CA -0.171 61.135 61.300 0.010 0.000 1.396 142 I CB -0.073 37.940 38.000 0.021 0.000 1.062 142 I HN -0.107 nan 8.210 nan 0.000 0.471 143 A N 1.920 124.745 122.820 0.008 0.000 2.511 143 A HA 0.399 4.719 4.320 0.000 0.000 0.242 143 A C -0.150 177.439 177.584 0.009 0.000 1.069 143 A CA -0.055 51.987 52.037 0.009 0.000 0.763 143 A CB -0.277 18.728 19.000 0.007 0.000 1.001 143 A HN 0.375 nan 8.150 nan 0.000 0.498 144 I N 3.966 124.542 120.570 0.010 0.000 2.291 144 I HA 0.190 4.360 4.170 0.000 0.000 0.292 144 I C 0.597 176.720 176.117 0.010 0.000 1.064 144 I CA -0.035 61.270 61.300 0.009 0.000 1.269 144 I CB 0.495 38.501 38.000 0.009 0.000 1.418 144 I HN 0.475 nan 8.210 nan 0.000 0.485 145 R N 4.759 125.265 120.500 0.010 0.000 2.491 145 R HA 0.515 4.855 4.340 0.000 0.000 0.283 145 R C -0.227 176.081 176.300 0.014 0.000 1.072 145 R CA -0.290 55.818 56.100 0.013 0.000 1.048 145 R CB 1.225 31.532 30.300 0.012 0.000 0.983 145 R HN 0.448 nan 8.270 nan 0.000 0.450 146 V N 1.004 120.928 119.914 0.017 0.000 3.182 146 V HA 0.188 4.308 4.120 0.000 0.000 0.308 146 V C -1.102 175.007 176.094 0.025 0.000 1.240 146 V CA -0.892 61.419 62.300 0.017 0.000 1.063 146 V CB 2.905 34.735 31.823 0.012 0.000 1.076 146 V HN 0.695 nan 8.190 nan 0.000 0.446 147 D N 3.379 123.794 120.400 0.025 0.000 2.344 147 D HA 0.329 4.969 4.640 0.000 0.000 0.253 147 D C -1.774 174.548 176.300 0.036 0.000 1.255 147 D CA -1.044 52.979 54.000 0.038 0.000 0.894 147 D CB 1.702 42.522 40.800 0.034 0.000 1.067 147 D HN 0.307 nan 8.370 nan 0.000 0.492 148 P HA -0.204 nan 4.420 nan 0.000 0.219 148 P C 0.159 177.413 177.300 -0.076 0.000 1.149 148 P CA 1.206 64.336 63.100 0.049 0.000 0.835 148 P CB 0.157 31.984 31.700 0.211 0.000 0.778 149 D N -3.478 116.899 120.400 -0.038 0.000 2.513 149 D HA 0.045 4.685 4.640 0.000 0.000 0.222 149 D C -0.172 176.100 176.300 -0.045 0.000 1.210 149 D CA -0.367 53.563 54.000 -0.117 0.000 0.825 149 D CB -1.094 39.650 40.800 -0.095 0.000 1.037 149 D HN 0.025 nan 8.370 nan 0.000 0.506 150 D N 1.608 121.999 120.400 -0.016 0.000 2.402 150 D HA -0.068 4.572 4.640 0.000 0.000 0.268 150 D C 1.305 177.595 176.300 -0.017 0.000 1.294 150 D CA 0.245 54.242 54.000 -0.006 0.000 0.945 150 D CB 0.830 41.631 40.800 0.002 0.000 1.112 150 D HN 0.207 nan 8.370 nan 0.000 0.517 151 E N 3.176 123.368 120.200 -0.014 0.000 2.070 151 E HA -0.296 4.054 4.350 0.000 0.000 0.197 151 E C 1.473 178.068 176.600 -0.009 0.000 1.004 151 E CA 1.420 57.811 56.400 -0.015 0.000 0.805 151 E CB 0.067 29.762 29.700 -0.009 0.000 0.744 151 E HN 0.730 nan 8.360 nan 0.000 0.451 152 E N -0.630 119.568 120.200 -0.003 0.000 2.033 152 E HA -0.253 4.097 4.350 0.000 0.000 0.199 152 E C 2.141 178.741 176.600 0.000 0.000 1.011 152 E CA 2.346 58.746 56.400 0.000 0.000 0.815 152 E CB -0.195 29.507 29.700 0.003 0.000 0.755 152 E HN 0.527 nan 8.360 nan 0.000 0.451 153 T N -0.338 114.216 114.554 -0.001 0.000 2.746 153 T HA -0.179 4.171 4.350 0.000 0.000 0.267 153 T C 1.988 176.687 174.700 -0.003 0.000 1.039 153 T CA 1.043 63.143 62.100 0.000 0.000 1.142 153 T CB -0.419 68.449 68.868 0.000 0.000 0.866 153 T HN 0.043 nan 8.240 nan 0.000 0.444 154 L N 0.557 121.773 121.223 -0.011 0.000 2.013 154 L HA 0.014 4.354 4.340 0.000 0.000 0.212 154 L C 2.504 179.370 176.870 -0.006 0.000 1.073 154 L CA 1.405 56.235 54.840 -0.017 0.000 0.753 154 L CB -1.266 40.773 42.059 -0.033 0.000 0.890 154 L HN 0.255 nan 8.230 nan 0.000 0.432 155 L N -0.993 120.229 121.223 -0.003 0.000 2.083 155 L HA -0.202 4.138 4.340 0.000 0.000 0.209 155 L C 2.407 179.283 176.870 0.009 0.000 1.083 155 L CA 1.569 56.411 54.840 0.005 0.000 0.752 155 L CB -0.784 41.278 42.059 0.006 0.000 0.899 155 L HN 0.223 nan 8.230 nan 0.000 0.433 156 K N -0.807 119.598 120.400 0.008 0.000 2.057 156 K HA -0.131 4.189 4.320 0.000 0.000 0.207 156 K C 2.030 178.638 176.600 0.014 0.000 1.049 156 K CA 0.944 57.239 56.287 0.013 0.000 0.931 156 K CB -0.134 32.373 32.500 0.012 0.000 0.714 156 K HN 0.136 nan 8.250 nan 0.000 0.440 157 I N 1.264 121.840 120.570 0.010 0.000 2.142 157 I HA -0.246 3.924 4.170 0.000 0.000 0.240 157 I C 2.497 178.622 176.117 0.014 0.000 1.078 157 I CA 1.421 62.727 61.300 0.010 0.000 1.343 157 I CB -1.357 36.646 38.000 0.004 0.000 1.046 157 I HN 0.118 nan 8.210 nan 0.000 0.405 158 A N 0.718 123.546 122.820 0.014 0.000 1.902 158 A HA -0.137 4.183 4.320 0.000 0.000 0.217 158 A C 2.543 180.141 177.584 0.023 0.000 1.181 158 A CA 2.149 54.198 52.037 0.019 0.000 0.623 158 A CB -0.804 18.208 19.000 0.021 0.000 0.818 158 A HN 0.438 nan 8.150 nan 0.000 0.443 159 A N -1.260 121.574 122.820 0.023 0.000 1.898 159 A HA -0.043 4.277 4.320 0.000 0.000 0.216 159 A C 2.288 179.890 177.584 0.031 0.000 1.181 159 A CA 2.161 54.214 52.037 0.027 0.000 0.620 159 A CB -1.224 17.790 19.000 0.024 0.000 0.819 159 A HN 0.414 nan 8.150 nan 0.000 0.442 160 T N -0.372 114.200 114.554 0.030 0.000 2.788 160 T HA -0.145 4.205 4.350 0.000 0.000 0.268 160 T C 2.252 176.970 174.700 0.029 0.000 1.044 160 T CA 1.774 63.894 62.100 0.034 0.000 1.139 160 T CB -0.304 68.580 68.868 0.027 0.000 0.867 160 T HN 0.566 nan 8.240 nan 0.000 0.454 161 S N 0.491 116.204 115.700 0.022 0.000 2.382 161 S HA -0.041 4.429 4.470 0.000 0.000 0.228 161 S C 1.910 176.521 174.600 0.018 0.000 1.027 161 S CA 0.636 58.846 58.200 0.017 0.000 0.991 161 S CB -0.312 62.897 63.200 0.014 0.000 0.823 161 S HN 0.332 nan 8.310 nan 0.000 0.469 162 I N 2.108 122.693 120.570 0.024 0.000 2.876 162 I HA 0.022 4.192 4.170 0.000 0.000 0.264 162 I C 1.332 177.470 176.117 0.034 0.000 1.204 162 I CA 0.699 62.015 61.300 0.026 0.000 1.485 162 I CB -1.828 36.190 38.000 0.031 0.000 1.103 162 I HN 0.454 nan 8.210 nan 0.000 0.446 163 T N -0.574 114.008 114.554 0.046 0.000 2.930 163 T HA 0.381 4.731 4.350 0.000 0.000 0.306 163 T C 1.224 175.962 174.700 0.063 0.000 1.045 163 T CA 0.376 62.518 62.100 0.070 0.000 1.134 163 T CB 1.468 70.401 68.868 0.109 0.000 0.961 163 T HN 0.558 nan 8.240 nan 0.000 0.545 164 G N 2.220 111.066 108.800 0.077 0.000 2.175 164 G HA2 -0.196 3.765 3.960 0.000 0.000 0.244 164 G HA3 -0.196 3.765 3.960 0.000 0.000 0.244 164 G C -0.023 174.896 174.900 0.033 0.000 0.982 164 G CA 0.237 45.368 45.100 0.053 0.000 0.641 164 G HN 0.922 nan 8.290 nan 0.000 0.527 165 K N -0.429 119.990 120.400 0.032 0.000 2.238 165 K HA 0.491 4.811 4.320 0.000 0.000 0.239 165 K C 1.018 177.635 176.600 0.027 0.000 0.987 165 K CA -0.362 55.938 56.287 0.021 0.000 0.857 165 K CB 1.153 33.661 32.500 0.014 0.000 1.154 165 K HN 0.034 nan 8.250 nan 0.000 0.439 166 N N 1.281 119.995 118.700 0.024 0.000 2.132 166 N HA -0.243 4.497 4.740 0.000 0.000 0.191 166 N C 1.185 176.723 175.510 0.046 0.000 1.015 166 N CA 2.062 55.130 53.050 0.031 0.000 0.864 166 N CB -0.011 38.494 38.487 0.031 0.000 1.006 166 N HN 0.641 nan 8.380 nan 0.000 0.430 167 A N 0.215 123.067 122.820 0.053 0.000 2.238 167 A HA 0.005 4.325 4.320 0.000 0.000 0.208 167 A C 1.623 179.254 177.584 0.079 0.000 1.177 167 A CA 0.608 52.702 52.037 0.095 0.000 0.804 167 A CB -0.690 18.360 19.000 0.083 0.000 0.823 167 A HN 0.700 nan 8.150 nan 0.000 0.482 168 E N 0.221 120.443 120.200 0.036 0.000 2.284 168 E HA -0.212 4.138 4.350 0.000 0.000 0.200 168 E C 1.539 178.112 176.600 -0.046 0.000 1.008 168 E CA 1.477 57.885 56.400 0.013 0.000 0.829 168 E CB -0.571 29.143 29.700 0.024 0.000 0.744 168 E HN 0.438 nan 8.360 nan 0.000 0.491 169 S N 0.702 116.339 115.700 -0.105 0.000 2.374 169 S HA -0.169 4.301 4.470 0.000 0.000 0.227 169 S C 0.503 174.809 174.600 -0.490 0.000 1.037 169 S CA 1.700 59.701 58.200 -0.333 0.000 1.024 169 S CB -0.316 62.598 63.200 -0.476 0.000 0.861 169 S HN 0.585 nan 8.310 nan 0.000 0.456 170 H N 0.578 119.649 119.070 0.002 0.000 2.505 170 H HA 0.291 4.848 4.556 0.000 0.000 0.260 170 H C 1.163 176.495 175.328 0.007 0.000 1.232 170 H CA -0.373 55.678 56.048 0.004 0.000 0.991 170 H CB 0.051 29.818 29.762 0.008 0.000 1.729 170 H HN 0.390 nan 8.280 nan 0.000 0.561 171 K N 0.629 121.063 120.400 0.056 0.000 2.097 171 K HA -0.184 4.136 4.320 0.000 0.000 0.206 171 K C 1.653 178.281 176.600 0.047 0.000 1.049 171 K CA 1.588 57.904 56.287 0.048 0.000 0.933 171 K CB 0.281 32.796 32.500 0.025 0.000 0.717 171 K HN 0.424 nan 8.250 nan 0.000 0.442 172 E N 0.876 121.100 120.200 0.040 0.000 2.031 172 E HA -0.210 4.140 4.350 0.000 0.000 0.193 172 E C 2.119 178.746 176.600 0.046 0.000 0.994 172 E CA 1.189 57.610 56.400 0.035 0.000 0.800 172 E CB -0.078 29.638 29.700 0.025 0.000 0.752 172 E HN 0.342 nan 8.360 nan 0.000 0.447 173 L N 1.013 122.275 121.223 0.065 0.000 2.017 173 L HA -0.160 4.180 4.340 0.000 0.000 0.208 173 L C 2.181 179.085 176.870 0.055 0.000 1.073 173 L CA 1.656 56.532 54.840 0.060 0.000 0.745 173 L CB -0.535 41.566 42.059 0.070 0.000 0.894 173 L HN 0.204 nan 8.230 nan 0.000 0.432 174 L N -0.460 120.803 121.223 0.067 0.000 2.201 174 L HA -0.105 4.235 4.340 0.000 0.000 0.212 174 L C 2.635 179.538 176.870 0.055 0.000 1.105 174 L CA 0.915 55.792 54.840 0.062 0.000 0.775 174 L CB -0.936 41.163 42.059 0.066 0.000 0.913 174 L HN 0.410 nan 8.230 nan 0.000 0.440 175 A N 0.118 122.966 122.820 0.047 0.000 1.897 175 A HA -0.198 4.122 4.320 0.000 0.000 0.215 175 A C 2.411 180.014 177.584 0.032 0.000 1.181 175 A CA 1.529 53.588 52.037 0.037 0.000 0.620 175 A CB -0.318 18.700 19.000 0.030 0.000 0.821 175 A HN 0.281 nan 8.150 nan 0.000 0.443 176 K N -0.044 120.375 120.400 0.031 0.000 2.026 176 K HA -0.101 4.219 4.320 0.000 0.000 0.208 176 K C 1.896 178.511 176.600 0.025 0.000 1.048 176 K CA 1.529 57.830 56.287 0.024 0.000 0.929 176 K CB -0.366 32.148 32.500 0.024 0.000 0.713 176 K HN 0.483 nan 8.250 nan 0.000 0.439 177 L N 0.407 121.651 121.223 0.035 0.000 2.012 177 L HA -0.198 4.142 4.340 0.000 0.000 0.210 177 L C 2.706 179.600 176.870 0.040 0.000 1.073 177 L CA 1.382 56.245 54.840 0.038 0.000 0.748 177 L CB -0.809 41.282 42.059 0.053 0.000 0.891 177 L HN 0.298 nan 8.230 nan 0.000 0.431 178 A N 0.079 122.932 122.820 0.056 0.000 1.865 178 A HA -0.160 4.160 4.320 0.000 0.000 0.217 178 A C 2.370 179.970 177.584 0.027 0.000 1.191 178 A CA 2.002 54.077 52.037 0.062 0.000 0.623 178 A CB -0.968 18.075 19.000 0.072 0.000 0.826 178 A HN 0.180 nan 8.150 nan 0.000 0.444 179 V N -0.090 119.833 119.914 0.015 0.000 2.332 179 V HA -0.299 3.821 4.120 0.000 0.000 0.248 179 V C 2.520 178.605 176.094 -0.016 0.000 1.055 179 V CA 2.460 64.757 62.300 -0.006 0.000 1.038 179 V CB -0.785 31.034 31.823 -0.006 0.000 0.651 179 V HN 0.730 nan 8.190 nan 0.000 0.450 180 E N -0.098 120.098 120.200 -0.006 0.000 2.031 180 E HA -0.235 4.115 4.350 0.000 0.000 0.193 180 E C 2.310 178.899 176.600 -0.018 0.000 0.994 180 E CA 1.410 57.804 56.400 -0.009 0.000 0.800 180 E CB -0.304 29.396 29.700 0.000 0.000 0.752 180 E HN 0.563 nan 8.360 nan 0.000 0.447 181 A N 0.359 123.167 122.820 -0.020 0.000 1.883 181 A HA -0.196 4.124 4.320 0.000 0.000 0.217 181 A C 2.425 179.983 177.584 -0.044 0.000 1.186 181 A CA 1.781 53.793 52.037 -0.042 0.000 0.624 181 A CB -0.843 18.121 19.000 -0.060 0.000 0.822 181 A HN 0.228 nan 8.150 nan 0.000 0.444 182 V N 0.046 119.939 119.914 -0.035 0.000 2.343 182 V HA -0.273 3.847 4.120 0.000 0.000 0.247 182 V C 2.469 178.528 176.094 -0.058 0.000 1.051 182 V CA 2.352 64.627 62.300 -0.042 0.000 1.036 182 V CB -0.704 31.096 31.823 -0.038 0.000 0.654 182 V HN 0.535 nan 8.190 nan 0.000 0.451 183 K N -0.175 120.187 120.400 -0.063 0.000 2.002 183 K HA -0.252 4.068 4.320 0.000 0.000 0.209 183 K C 2.301 178.884 176.600 -0.029 0.000 1.048 183 K CA 1.720 57.962 56.287 -0.074 0.000 0.930 183 K CB -0.285 32.177 32.500 -0.063 0.000 0.714 183 K HN 0.308 nan 8.250 nan 0.000 0.438 184 Q N 1.075 120.864 119.800 -0.018 0.000 2.248 184 Q HA -0.138 4.202 4.340 0.000 0.000 0.208 184 Q C 1.585 177.585 176.000 0.000 0.000 0.984 184 Q CA 1.537 57.337 55.803 -0.004 0.000 0.875 184 Q CB 0.033 28.764 28.738 -0.011 0.000 0.910 184 Q HN 0.312 nan 8.270 nan 0.000 0.433 185 V N -3.519 116.390 119.914 -0.009 0.000 3.578 185 V HA 0.594 4.714 4.120 0.000 0.000 0.290 185 V C 0.703 176.810 176.094 0.022 0.000 1.376 185 V CA 0.083 62.382 62.300 -0.003 0.000 1.083 185 V CB -0.506 31.301 31.823 -0.027 0.000 0.911 185 V HN 0.247 nan 8.190 nan 0.000 0.433 186 A N 1.104 123.944 122.820 0.034 0.000 2.483 186 A HA 0.479 4.800 4.320 0.000 0.000 0.238 186 A C 0.229 177.911 177.584 0.163 0.000 1.070 186 A CA 0.084 52.176 52.037 0.092 0.000 0.770 186 A CB -0.003 19.022 19.000 0.041 0.000 1.008 186 A HN 0.645 nan 8.150 nan 0.000 0.497 187 E N 1.104 121.414 120.200 0.182 0.000 2.216 187 E HA 0.228 4.578 4.350 0.000 0.000 0.260 187 E C -1.004 175.637 176.600 0.068 0.000 0.880 187 E CA -0.569 55.899 56.400 0.113 0.000 0.765 187 E CB 1.913 31.646 29.700 0.054 0.000 1.174 187 E HN 0.600 nan 8.360 nan 0.000 0.417 188 K N 4.101 124.465 120.400 -0.060 0.000 2.253 188 K HA 0.136 4.456 4.320 0.000 0.000 0.277 188 K C 0.918 177.417 176.600 -0.167 0.000 1.053 188 K CA -0.151 55.951 56.287 -0.308 0.000 0.892 188 K CB 0.629 32.782 32.500 -0.579 0.000 1.102 188 K HN 0.442 nan 8.250 nan 0.000 0.469 189 K N 2.354 122.674 120.400 -0.133 0.000 2.056 189 K HA -0.009 4.311 4.320 0.000 0.000 0.205 189 K C -0.296 176.250 176.600 -0.091 0.000 1.035 189 K CA 0.680 56.917 56.287 -0.082 0.000 0.955 189 K CB 0.068 32.537 32.500 -0.051 0.000 0.769 189 K HN 0.515 nan 8.250 nan 0.000 0.447 190 D N -0.677 119.663 120.400 -0.100 0.000 2.621 190 D HA 0.250 4.890 4.640 0.000 0.000 0.274 190 D C 0.560 176.798 176.300 -0.103 0.000 1.215 190 D CA -0.235 53.713 54.000 -0.086 0.000 0.810 190 D CB 0.741 41.509 40.800 -0.053 0.000 1.248 190 D HN 0.489 nan 8.370 nan 0.000 0.517 191 G N 1.091 109.796 108.800 -0.157 0.000 2.353 191 G HA2 -0.313 3.647 3.960 0.000 0.000 0.258 191 G HA3 -0.313 3.647 3.960 0.000 0.000 0.258 191 G C 0.125 174.919 174.900 -0.176 0.000 1.013 191 G CA 0.235 45.241 45.100 -0.158 0.000 0.622 191 G HN 0.476 nan 8.290 nan 0.000 0.535 192 K N 0.663 120.973 120.400 -0.150 0.000 2.234 192 K HA 0.529 4.849 4.320 0.000 0.000 0.277 192 K C -0.474 176.063 176.600 -0.105 0.000 1.038 192 K CA -0.673 55.569 56.287 -0.075 0.000 0.888 192 K CB 0.976 33.459 32.500 -0.027 0.000 1.091 192 K HN 0.323 nan 8.250 nan 0.000 0.467 193 Y N 0.541 120.843 120.300 0.002 0.000 2.304 193 Y HA 0.287 4.837 4.550 0.000 0.000 0.327 193 Y C 0.521 176.422 175.900 0.002 0.000 1.209 193 Y CA -0.344 57.758 58.100 0.002 0.000 1.299 193 Y CB 1.528 39.990 38.460 0.003 0.000 1.249 193 Y HN 0.221 nan 8.280 nan 0.000 0.519 194 V N 4.178 124.208 119.914 0.194 0.000 2.686 194 V HA 0.614 4.734 4.120 0.000 0.000 0.306 194 V C -1.626 174.525 176.094 0.095 0.000 1.065 194 V CA -0.620 61.743 62.300 0.106 0.000 0.894 194 V CB 1.851 33.709 31.823 0.058 0.000 1.004 194 V HN 0.489 nan 8.190 nan 0.000 0.424 195 V N 5.498 125.450 119.914 0.062 0.000 2.540 195 V HA 0.531 4.652 4.120 0.000 0.000 0.302 195 V C -0.782 175.327 176.094 0.024 0.000 1.035 195 V CA -0.580 61.743 62.300 0.039 0.000 0.873 195 V CB 1.988 33.824 31.823 0.021 0.000 0.992 195 V HN 0.916 nan 8.190 nan 0.000 0.428 196 D N 3.915 124.323 120.400 0.014 0.000 2.373 196 D HA 0.330 4.970 4.640 0.000 0.000 0.227 196 D C 0.828 177.125 176.300 -0.004 0.000 1.091 196 D CA -0.283 53.720 54.000 0.006 0.000 0.840 196 D CB 1.747 42.548 40.800 0.001 0.000 1.060 196 D HN 0.433 nan 8.370 nan 0.000 0.502 197 L N 2.617 123.842 121.223 0.003 0.000 2.456 197 L HA -0.065 4.275 4.340 0.000 0.000 0.224 197 L C 1.345 178.203 176.870 -0.020 0.000 1.148 197 L CA 0.464 55.305 54.840 0.001 0.000 0.825 197 L CB 0.024 42.105 42.059 0.036 0.000 0.937 197 L HN 0.347 nan 8.230 nan 0.000 0.450 198 D N 0.118 120.507 120.400 -0.018 0.000 2.312 198 D HA -0.104 4.536 4.640 0.000 0.000 0.211 198 D C 1.473 177.737 176.300 -0.060 0.000 0.964 198 D CA 0.681 54.663 54.000 -0.031 0.000 0.877 198 D CB -0.022 40.767 40.800 -0.019 0.000 0.924 198 D HN 0.337 nan 8.370 nan 0.000 0.515 199 N N 0.190 118.852 118.700 -0.064 0.000 2.461 199 N HA 0.042 4.782 4.740 0.000 0.000 0.188 199 N C 0.240 175.673 175.510 -0.128 0.000 1.134 199 N CA 0.200 53.203 53.050 -0.080 0.000 0.878 199 N CB 1.005 39.460 38.487 -0.054 0.000 0.972 199 N HN 0.279 nan 8.380 nan 0.000 0.456 200 I N 0.975 121.438 120.570 -0.177 0.000 2.382 200 I HA 0.167 4.337 4.170 0.000 0.000 0.286 200 I C 0.180 176.028 176.117 -0.448 0.000 1.002 200 I CA -0.673 60.438 61.300 -0.316 0.000 1.135 200 I CB 1.629 39.410 38.000 -0.364 0.000 1.288 200 I HN -0.240 nan 8.210 nan 0.000 0.448 201 K N 6.478 126.631 120.400 -0.412 0.000 2.130 201 K HA 0.521 4.841 4.320 0.000 0.000 0.268 201 K C -1.455 174.864 176.600 -0.469 0.000 0.983 201 K CA -0.349 55.732 56.287 -0.343 0.000 0.893 201 K CB 0.979 33.358 32.500 -0.202 0.000 1.066 201 K HN 0.363 nan 8.250 nan 0.000 0.450 202 F N 2.731 122.651 119.950 -0.049 0.000 2.382 202 F HA 0.217 4.745 4.527 0.000 0.000 0.361 202 F C -0.078 175.689 175.800 -0.055 0.000 1.109 202 F CA -0.842 57.131 58.000 -0.045 0.000 1.031 202 F CB 1.654 40.634 39.000 -0.033 0.000 1.234 202 F HN 0.542 nan 8.300 nan 0.000 0.445 203 E N 4.948 125.195 120.200 0.079 0.000 2.179 203 E HA 0.433 4.783 4.350 0.000 0.000 0.275 203 E C -1.171 175.447 176.600 0.030 0.000 0.945 203 E CA -0.775 55.632 56.400 0.011 0.000 0.792 203 E CB 1.009 30.662 29.700 -0.078 0.000 1.125 203 E HN 0.553 nan 8.360 nan 0.000 0.397 204 K N 2.778 123.187 120.400 0.016 0.000 2.427 204 K HA 0.616 4.936 4.320 0.000 0.000 0.252 204 K C -0.909 175.694 176.600 0.005 0.000 0.931 204 K CA -1.144 55.151 56.287 0.014 0.000 0.793 204 K CB 1.784 34.289 32.500 0.008 0.000 1.211 204 K HN 0.114 nan 8.250 nan 0.000 0.426 205 K N 1.734 122.141 120.400 0.012 0.000 2.535 205 K HA 0.385 4.705 4.320 0.000 0.000 0.250 205 K C -0.891 175.717 176.600 0.012 0.000 0.948 205 K CA -0.583 55.712 56.287 0.014 0.000 0.796 205 K CB 2.265 34.784 32.500 0.032 0.000 1.216 205 K HN 0.911 nan 8.250 nan 0.000 0.432 206 A N 1.336 124.159 122.820 0.005 0.000 2.425 206 A HA 0.679 4.999 4.320 0.000 0.000 0.242 206 A C 0.552 178.143 177.584 0.011 0.000 1.077 206 A CA 1.043 53.083 52.037 0.005 0.000 0.781 206 A CB 0.087 19.088 19.000 0.002 0.000 1.020 206 A HN 0.867 nan 8.150 nan 0.000 0.494 207 G N 0.048 108.854 108.800 0.010 0.000 2.362 207 G HA2 0.440 4.400 3.960 0.000 0.000 0.656 207 G HA3 0.440 4.400 3.960 0.000 0.000 0.656 207 G C -0.414 174.490 174.900 0.006 0.000 1.376 207 G CA -0.043 45.063 45.100 0.011 0.000 0.971 207 G HN 1.406 nan 8.290 nan 0.000 0.636 208 E N -1.830 118.373 120.200 0.005 0.000 3.509 208 E HA -0.126 4.224 4.350 0.000 0.000 0.270 208 E C 0.868 177.463 176.600 -0.008 0.000 1.485 208 E CA 1.942 58.342 56.400 -0.001 0.000 2.150 208 E CB -1.316 28.382 29.700 -0.004 0.000 2.030 208 E HN 2.079 nan 8.360 nan 0.000 0.478 209 G N -1.615 107.170 108.800 -0.026 0.000 2.818 209 G HA2 0.487 4.447 3.960 0.000 0.000 0.286 209 G HA3 0.487 4.447 3.960 0.000 0.000 0.286 209 G C 0.665 175.497 174.900 -0.113 0.000 1.364 209 G CA -0.078 44.995 45.100 -0.046 0.000 0.938 209 G HN 0.262 nan 8.290 nan 0.000 0.490 210 V N 0.402 120.192 119.914 -0.207 0.000 2.759 210 V HA -0.076 4.044 4.120 0.000 0.000 0.256 210 V C 2.560 178.387 176.094 -0.445 0.000 1.080 210 V CA 1.562 63.669 62.300 -0.322 0.000 1.101 210 V CB -0.254 31.347 31.823 -0.370 0.000 0.698 210 V HN 0.633 nan 8.190 nan 0.000 0.477 211 E N 0.405 120.317 120.200 -0.480 0.000 2.204 211 E HA -0.199 4.151 4.350 0.000 0.000 0.195 211 E C 1.924 178.459 176.600 -0.108 0.000 0.990 211 E CA 0.879 57.125 56.400 -0.256 0.000 0.821 211 E CB -0.034 29.623 29.700 -0.072 0.000 0.750 211 E HN 0.630 nan 8.360 nan 0.000 0.477 212 E N 0.255 120.402 120.200 -0.088 0.000 2.494 212 E HA 0.053 4.403 4.350 0.000 0.000 0.193 212 E C 0.039 176.628 176.600 -0.018 0.000 1.074 212 E CA -0.051 56.328 56.400 -0.035 0.000 0.867 212 E CB 0.201 29.889 29.700 -0.020 0.000 0.924 212 E HN -0.071 nan 8.360 nan 0.000 0.502 213 S N 1.480 117.158 115.700 -0.037 0.000 2.572 213 S HA 0.200 4.670 4.470 0.000 0.000 0.279 213 S C 0.278 174.889 174.600 0.019 0.000 1.341 213 S CA -0.218 57.980 58.200 -0.003 0.000 1.043 213 S CB 0.490 63.682 63.200 -0.013 0.000 0.887 213 S HN 0.292 nan 8.310 nan 0.000 0.516 214 E N 0.501 120.726 120.200 0.041 0.000 2.445 214 E HA 0.614 4.964 4.350 0.000 0.000 0.279 214 E C -1.694 174.933 176.600 0.045 0.000 1.018 214 E CA -1.068 55.359 56.400 0.045 0.000 0.816 214 E CB 0.825 30.558 29.700 0.055 0.000 1.356 214 E HN 0.318 nan 8.360 nan 0.000 0.462 215 L N 1.281 122.526 121.223 0.036 0.000 2.296 215 L HA 0.480 4.821 4.340 0.000 0.000 0.286 215 L C -1.438 175.447 176.870 0.025 0.000 1.023 215 L CA -0.708 54.143 54.840 0.019 0.000 0.812 215 L CB 1.732 43.798 42.059 0.011 0.000 1.223 215 L HN 0.513 nan 8.230 nan 0.000 0.421 216 V N 6.070 125.990 119.914 0.009 0.000 2.347 216 V HA 0.446 4.566 4.120 0.000 0.000 0.280 216 V C 0.587 176.676 176.094 -0.008 0.000 1.021 216 V CA -0.598 61.716 62.300 0.022 0.000 0.847 216 V CB 1.108 32.941 31.823 0.017 0.000 0.990 216 V HN 0.643 nan 8.190 nan 0.000 0.444 217 R N 3.998 124.503 120.500 0.007 0.000 4.164 217 R HA 0.498 4.838 4.340 0.000 0.000 0.195 217 R C 0.759 177.055 176.300 -0.008 0.000 1.712 217 R CA 0.287 56.386 56.100 -0.002 0.000 1.457 217 R CB 0.094 30.402 30.300 0.014 0.000 1.387 217 R HN 0.975 nan 8.270 nan 0.000 0.785 218 G N -0.735 108.046 108.800 -0.032 0.000 2.485 218 G HA2 0.216 4.176 3.960 0.000 0.000 0.182 218 G HA3 0.216 4.176 3.960 0.000 0.000 0.182 218 G C -1.501 173.345 174.900 -0.090 0.000 1.172 218 G CA -0.504 44.568 45.100 -0.048 0.000 0.996 218 G HN 0.068 nan 8.290 nan 0.000 0.496 219 V N -0.147 119.698 119.914 -0.115 0.000 2.876 219 V HA 0.732 4.852 4.120 0.000 0.000 0.312 219 V C -0.590 175.369 176.094 -0.224 0.000 1.085 219 V CA -0.739 61.457 62.300 -0.174 0.000 0.945 219 V CB 1.858 33.555 31.823 -0.211 0.000 1.017 219 V HN 0.733 nan 8.190 nan 0.000 0.428 220 V N 4.777 124.519 119.914 -0.288 0.000 2.444 220 V HA 0.556 4.676 4.120 0.000 0.000 0.294 220 V C -0.444 175.470 176.094 -0.300 0.000 1.022 220 V CA -0.285 61.749 62.300 -0.443 0.000 0.850 220 V CB 1.551 33.014 31.823 -0.601 0.000 0.992 220 V HN 0.682 nan 8.190 nan 0.000 0.426 221 I N 3.185 123.611 120.570 -0.239 0.000 2.474 221 I HA 0.386 4.556 4.170 0.000 0.000 0.294 221 I C -0.016 176.051 176.117 -0.084 0.000 1.005 221 I CA -0.459 60.756 61.300 -0.142 0.000 1.113 221 I CB 2.062 39.993 38.000 -0.114 0.000 1.289 221 I HN 0.480 nan 8.210 nan 0.000 0.436 222 D N 6.727 127.092 120.400 -0.058 0.000 2.845 222 D HA 0.140 4.780 4.640 0.000 0.000 0.235 222 D C -0.440 175.865 176.300 0.009 0.000 1.158 222 D CA 0.233 54.220 54.000 -0.022 0.000 0.990 222 D CB 0.126 40.913 40.800 -0.022 0.000 1.094 222 D HN 0.244 nan 8.370 nan 0.000 0.486 223 K N 0.676 121.096 120.400 0.033 0.000 2.480 223 K HA 0.433 4.753 4.320 0.000 0.000 0.258 223 K C -0.004 176.640 176.600 0.074 0.000 0.990 223 K CA -0.645 55.677 56.287 0.059 0.000 0.857 223 K CB 2.158 34.711 32.500 0.088 0.000 1.384 223 K HN 0.166 nan 8.250 nan 0.000 0.446 224 E N 0.270 120.510 120.200 0.066 0.000 2.264 224 E HA 0.375 4.725 4.350 0.000 0.000 0.260 224 E C -0.587 176.048 176.600 0.059 0.000 0.961 224 E CA -1.153 55.284 56.400 0.061 0.000 0.834 224 E CB 1.783 31.508 29.700 0.041 0.000 1.230 224 E HN 0.077 nan 8.360 nan 0.000 0.412 225 V N 2.081 122.023 119.914 0.046 0.000 2.508 225 V HA -0.064 4.056 4.120 0.000 0.000 0.281 225 V C 1.300 177.416 176.094 0.037 0.000 1.041 225 V CA 0.282 62.602 62.300 0.032 0.000 1.016 225 V CB 1.204 33.042 31.823 0.026 0.000 0.984 225 V HN 0.615 nan 8.190 nan 0.000 0.478 226 V N 4.259 124.199 119.914 0.044 0.000 2.332 226 V HA -0.179 3.941 4.120 0.000 0.000 0.248 226 V C 0.938 177.080 176.094 0.081 0.000 1.055 226 V CA 2.002 64.338 62.300 0.060 0.000 1.038 226 V CB -0.346 31.518 31.823 0.068 0.000 0.651 226 V HN 1.008 nan 8.190 nan 0.000 0.450 227 H N -1.050 118.020 119.070 0.000 0.000 2.472 227 H HA 0.392 4.948 4.556 0.000 0.000 0.338 227 H C -1.912 173.411 175.328 -0.009 0.000 1.133 227 H CA -1.899 54.148 56.048 -0.002 0.000 1.216 227 H CB 2.100 31.858 29.762 -0.007 0.000 1.497 227 H HN -0.016 nan 8.280 nan 0.000 0.500 228 P HA -0.037 nan 4.420 nan 0.000 0.226 228 P C 1.082 178.389 177.300 0.012 0.000 1.153 228 P CA 0.852 63.863 63.100 -0.148 0.000 0.777 228 P CB 0.387 31.950 31.700 -0.229 0.000 0.794 229 R N -1.519 119.125 120.500 0.240 0.000 2.280 229 R HA 0.239 4.579 4.340 0.000 0.000 0.195 229 R C 0.952 177.319 176.300 0.111 0.000 0.935 229 R CA 0.156 56.368 56.100 0.188 0.000 1.033 229 R CB -0.218 30.202 30.300 0.200 0.000 0.964 229 R HN 0.339 nan 8.270 nan 0.000 0.489 230 M N 1.405 121.084 119.600 0.131 0.000 2.232 230 M HA 0.147 4.627 4.480 0.000 0.000 0.321 230 M C -2.041 174.277 176.300 0.029 0.000 1.101 230 M CA -1.442 53.889 55.300 0.052 0.000 1.181 230 M CB -0.110 32.520 32.600 0.051 0.000 1.432 230 M HN -0.289 nan 8.290 nan 0.000 0.457 231 P HA 0.048 nan 4.420 nan 0.000 0.269 231 P C -0.227 177.076 177.300 0.005 0.000 1.209 231 P CA -0.034 63.069 63.100 0.006 0.000 0.776 231 P CB 0.512 32.212 31.700 -0.000 0.000 0.876 232 K N 1.547 121.951 120.400 0.007 0.000 2.367 232 K HA 0.120 4.441 4.320 0.000 0.000 0.194 232 K C 0.565 177.171 176.600 0.011 0.000 1.027 232 K CA 0.393 56.686 56.287 0.011 0.000 1.075 232 K CB 0.523 33.028 32.500 0.008 0.000 0.845 232 K HN 0.423 nan 8.250 nan 0.000 0.529 233 R N 0.253 120.756 120.500 0.005 0.000 2.522 233 R HA 0.264 4.604 4.340 0.000 0.000 0.273 233 R C -1.851 174.449 176.300 0.001 0.000 1.133 233 R CA -0.254 55.849 56.100 0.004 0.000 0.969 233 R CB 1.558 31.856 30.300 -0.003 0.000 1.235 233 R HN -0.238 nan 8.270 nan 0.000 0.433 234 V N 4.954 124.868 119.914 -0.000 0.000 2.444 234 V HA 0.223 4.343 4.120 0.000 0.000 0.294 234 V C 0.785 176.877 176.094 -0.005 0.000 1.022 234 V CA -0.675 61.623 62.300 -0.003 0.000 0.850 234 V CB 1.592 33.408 31.823 -0.012 0.000 0.992 234 V HN 0.831 nan 8.190 nan 0.000 0.426 235 E N 2.933 123.135 120.200 0.005 0.000 1.987 235 E HA -0.081 4.270 4.350 0.000 0.000 0.200 235 E C 0.426 177.032 176.600 0.009 0.000 0.990 235 E CA 1.072 57.479 56.400 0.011 0.000 0.859 235 E CB -0.023 29.693 29.700 0.026 0.000 0.805 235 E HN 0.609 nan 8.360 nan 0.000 0.499 236 N N 1.549 120.282 118.700 0.055 0.000 3.250 236 N HA 0.237 4.977 4.740 0.000 0.000 0.307 236 N C -0.662 174.902 175.510 0.090 0.000 1.355 236 N CA -0.028 53.099 53.050 0.129 0.000 1.192 236 N CB 0.468 39.099 38.487 0.240 0.000 1.478 236 N HN 0.115 nan 8.380 nan 0.000 0.543 237 A N 1.316 124.114 122.820 -0.037 0.000 2.587 237 A HA -0.023 4.297 4.320 0.000 0.000 0.235 237 A C 0.397 177.993 177.584 0.020 0.000 1.044 237 A CA 0.475 52.497 52.037 -0.025 0.000 0.754 237 A CB 0.216 19.183 19.000 -0.055 0.000 0.968 237 A HN 0.340 nan 8.150 nan 0.000 0.509 238 K N 2.442 122.874 120.400 0.054 0.000 2.334 238 K HA 0.469 4.789 4.320 0.000 0.000 0.265 238 K C -1.079 175.551 176.600 0.050 0.000 1.039 238 K CA 0.131 56.469 56.287 0.084 0.000 0.920 238 K CB 1.304 33.846 32.500 0.071 0.000 1.160 238 K HN 0.631 nan 8.250 nan 0.000 0.451 239 I N 2.739 123.352 120.570 0.072 0.000 2.342 239 I HA 0.278 4.448 4.170 0.000 0.000 0.291 239 I C 0.101 176.276 176.117 0.097 0.000 1.010 239 I CA -0.500 60.856 61.300 0.092 0.000 1.308 239 I CB 1.476 39.575 38.000 0.164 0.000 1.400 239 I HN 0.568 nan 8.210 nan 0.000 0.488 240 A N 7.415 130.281 122.820 0.076 0.000 2.317 240 A HA 0.801 5.121 4.320 0.000 0.000 0.327 240 A C -0.982 176.675 177.584 0.121 0.000 1.178 240 A CA -0.459 51.622 52.037 0.073 0.000 0.817 240 A CB 0.916 19.936 19.000 0.033 0.000 1.189 240 A HN 0.522 nan 8.150 nan 0.000 0.489 241 L N 3.194 124.483 121.223 0.110 0.000 2.342 241 L HA 0.526 4.866 4.340 0.000 0.000 0.276 241 L C -0.615 176.302 176.870 0.077 0.000 0.997 241 L CA 0.038 54.952 54.840 0.123 0.000 0.838 241 L CB 0.861 42.980 42.059 0.099 0.000 1.224 241 L HN 0.598 nan 8.230 nan 0.000 0.416 242 I N 2.911 123.527 120.570 0.076 0.000 2.406 242 I HA 0.339 4.509 4.170 0.000 0.000 0.290 242 I C 0.436 176.580 176.117 0.045 0.000 0.999 242 I CA -0.500 60.828 61.300 0.047 0.000 1.124 242 I CB 1.747 39.768 38.000 0.035 0.000 1.289 242 I HN 0.589 nan 8.210 nan 0.000 0.441 243 N N 3.646 122.364 118.700 0.030 0.000 2.230 243 N HA 0.014 4.754 4.740 0.000 0.000 0.202 243 N C 0.074 175.595 175.510 0.019 0.000 1.119 243 N CA -0.250 52.816 53.050 0.026 0.000 0.851 243 N CB 0.426 38.924 38.487 0.018 0.000 0.990 243 N HN 0.651 nan 8.380 nan 0.000 0.497 244 E N 0.654 120.863 120.200 0.015 0.000 2.191 244 E HA 0.508 4.858 4.350 0.000 0.000 0.278 244 E C -0.782 175.826 176.600 0.014 0.000 0.972 244 E CA -0.999 55.407 56.400 0.010 0.000 0.804 244 E CB 1.438 31.139 29.700 0.000 0.000 1.110 244 E HN 0.246 nan 8.360 nan 0.000 0.394 245 A N 4.068 126.898 122.820 0.015 0.000 2.511 245 A HA 0.115 4.435 4.320 0.000 0.000 0.242 245 A C -0.160 177.436 177.584 0.019 0.000 1.069 245 A CA -0.272 51.777 52.037 0.020 0.000 0.763 245 A CB 0.069 19.081 19.000 0.020 0.000 1.001 245 A HN 0.533 nan 8.150 nan 0.000 0.498 246 L N 3.424 124.662 121.223 0.025 0.000 2.384 246 L HA 0.278 4.619 4.340 0.000 0.000 0.258 246 L C 0.424 177.315 176.870 0.035 0.000 1.266 246 L CA 0.954 55.811 54.840 0.027 0.000 1.162 246 L CB -1.337 40.742 42.059 0.034 0.000 1.375 246 L HN 0.863 nan 8.230 nan 0.000 0.420 247 E N 0.009 120.226 120.200 0.029 0.000 2.442 247 E HA 0.422 4.772 4.350 0.000 0.000 0.271 247 E C -1.105 175.511 176.600 0.027 0.000 1.002 247 E CA -1.181 55.239 56.400 0.033 0.000 0.864 247 E CB 1.408 31.125 29.700 0.029 0.000 1.573 247 E HN -0.162 nan 8.360 nan 0.000 0.456 248 V N 2.309 122.241 119.914 0.030 0.000 2.403 248 V HA 0.044 4.164 4.120 0.000 0.000 0.265 248 V C 0.189 176.295 176.094 0.019 0.000 1.034 248 V CA 0.214 62.530 62.300 0.027 0.000 1.036 248 V CB -0.526 31.316 31.823 0.032 0.000 1.032 248 V HN 0.426 nan 8.190 nan 0.000 0.478 249 K N 4.749 125.158 120.400 0.015 0.000 2.355 249 K HA 0.380 4.700 4.320 0.000 0.000 0.270 249 K C -0.233 176.373 176.600 0.010 0.000 1.003 249 K CA -0.197 56.095 56.287 0.009 0.000 0.957 249 K CB 0.809 33.311 32.500 0.004 0.000 0.939 249 K HN 0.568 nan 8.250 nan 0.000 0.482 250 K N 0.890 121.294 120.400 0.006 0.000 2.375 250 K HA 0.192 4.512 4.320 0.000 0.000 0.249 250 K C -0.445 176.156 176.600 0.002 0.000 0.942 250 K CA -0.742 55.547 56.287 0.004 0.000 0.806 250 K CB 1.925 34.425 32.500 0.000 0.000 1.227 250 K HN 0.668 nan 8.250 nan 0.000 0.430 251 T N -1.153 113.402 114.554 0.002 0.000 2.856 251 T HA 0.027 4.377 4.350 0.000 0.000 0.306 251 T C 1.043 175.742 174.700 -0.001 0.000 1.062 251 T CA -0.299 61.802 62.100 0.001 0.000 1.083 251 T CB 0.929 69.798 68.868 0.002 0.000 0.984 251 T HN 0.578 nan 8.240 nan 0.000 0.542 252 E N 0.758 120.958 120.200 -0.001 0.000 2.152 252 E HA 0.052 4.402 4.350 0.000 0.000 0.192 252 E C 0.655 177.254 176.600 -0.002 0.000 0.983 252 E CA 0.674 57.073 56.400 -0.001 0.000 0.818 252 E CB -0.367 29.332 29.700 -0.001 0.000 0.758 252 E HN 0.808 nan 8.360 nan 0.000 0.467 253 T N 1.771 116.324 114.554 -0.002 0.000 2.897 253 T HA 0.119 4.470 4.350 0.000 0.000 0.294 253 T C -0.365 174.332 174.700 -0.005 0.000 1.004 253 T CA -0.598 61.500 62.100 -0.003 0.000 1.106 253 T CB 0.716 69.583 68.868 -0.002 0.000 0.949 253 T HN -0.042 nan 8.240 nan 0.000 0.520 254 D N 1.821 122.217 120.400 -0.006 0.000 2.472 254 D HA 0.439 5.079 4.640 0.000 0.000 0.237 254 D C -0.118 176.175 176.300 -0.012 0.000 1.141 254 D CA 0.566 54.560 54.000 -0.010 0.000 0.875 254 D CB 0.399 41.193 40.800 -0.010 0.000 1.192 254 D HN 0.750 nan 8.370 nan 0.000 0.450 255 A N 1.888 124.697 122.820 -0.019 0.000 2.566 255 A HA 0.614 4.934 4.320 0.000 0.000 0.297 255 A C -0.888 176.671 177.584 -0.041 0.000 1.059 255 A CA -0.826 51.196 52.037 -0.025 0.000 0.691 255 A CB 1.601 20.590 19.000 -0.019 0.000 1.282 255 A HN 0.412 nan 8.150 nan 0.000 0.401 256 K N 1.560 121.927 120.400 -0.055 0.000 2.508 256 K HA 0.661 4.981 4.320 0.000 0.000 0.260 256 K C -1.334 175.192 176.600 -0.123 0.000 0.949 256 K CA -0.783 55.455 56.287 -0.081 0.000 0.834 256 K CB 1.333 33.796 32.500 -0.063 0.000 1.365 256 K HN 0.564 nan 8.250 nan 0.000 0.437 257 I N 3.176 123.629 120.570 -0.196 0.000 2.365 257 I HA 0.195 4.365 4.170 0.000 0.000 0.291 257 I C -0.482 175.509 176.117 -0.211 0.000 1.004 257 I CA -0.555 60.554 61.300 -0.320 0.000 1.311 257 I CB 1.128 38.747 38.000 -0.636 0.000 1.401 257 I HN 0.530 nan 8.210 nan 0.000 0.491 258 N N 7.091 125.705 118.700 -0.144 0.000 2.699 258 N HA 0.279 5.019 4.740 0.000 0.000 0.232 258 N C -0.304 175.193 175.510 -0.023 0.000 1.027 258 N CA -0.503 52.509 53.050 -0.063 0.000 0.920 258 N CB 1.549 40.021 38.487 -0.024 0.000 1.148 258 N HN 0.340 nan 8.380 nan 0.000 0.509 259 I N 1.886 122.440 120.570 -0.026 0.000 2.471 259 I HA 0.033 4.203 4.170 0.000 0.000 0.286 259 I C 1.738 177.881 176.117 0.043 0.000 1.079 259 I CA 0.378 61.703 61.300 0.041 0.000 1.398 259 I CB 0.616 38.637 38.000 0.034 0.000 1.403 259 I HN 0.425 nan 8.210 nan 0.000 0.530 260 T N 0.312 114.905 114.554 0.064 0.000 3.004 260 T HA 0.197 4.547 4.350 0.000 0.000 0.266 260 T C 0.395 175.120 174.700 0.041 0.000 0.986 260 T CA -0.134 61.992 62.100 0.044 0.000 0.902 260 T CB 0.149 69.041 68.868 0.040 0.000 1.118 260 T HN 0.577 nan 8.240 nan 0.000 0.522 261 S N 0.410 116.142 115.700 0.052 0.000 2.546 261 S HA 0.603 5.073 4.470 0.000 0.000 0.274 261 S C -2.773 171.855 174.600 0.046 0.000 1.121 261 S CA -1.255 56.970 58.200 0.040 0.000 0.887 261 S CB 1.977 65.197 63.200 0.033 0.000 1.094 261 S HN -0.167 nan 8.310 nan 0.000 0.474 262 P HA -0.122 nan 4.420 nan 0.000 0.219 262 P C 0.801 178.123 177.300 0.037 0.000 1.146 262 P CA 1.456 64.576 63.100 0.033 0.000 0.808 262 P CB -0.129 31.585 31.700 0.022 0.000 0.779 263 D N -0.858 119.560 120.400 0.029 0.000 2.348 263 D HA -0.150 4.490 4.640 0.000 0.000 0.216 263 D C 1.564 177.879 176.300 0.025 0.000 0.970 263 D CA 0.837 54.849 54.000 0.019 0.000 0.889 263 D CB -1.013 39.789 40.800 0.003 0.000 0.912 263 D HN 0.250 nan 8.370 nan 0.000 0.524 264 Q N -0.241 119.597 119.800 0.064 0.000 2.435 264 Q HA 0.145 4.485 4.340 0.000 0.000 0.207 264 Q C 2.167 178.301 176.000 0.223 0.000 0.956 264 Q CA 0.088 55.966 55.803 0.125 0.000 0.917 264 Q CB 0.188 29.076 28.738 0.249 0.000 0.997 264 Q HN 0.365 nan 8.270 nan 0.000 0.497 265 L N -0.236 121.070 121.223 0.139 0.000 2.056 265 L HA -0.149 4.191 4.340 0.000 0.000 0.207 265 L C 2.281 179.219 176.870 0.113 0.000 1.078 265 L CA 0.886 55.802 54.840 0.127 0.000 0.749 265 L CB -0.240 41.862 42.059 0.072 0.000 0.901 265 L HN 0.366 nan 8.230 nan 0.000 0.433 266 M N -0.762 118.879 119.600 0.068 0.000 2.334 266 M HA -0.062 4.418 4.480 0.000 0.000 0.266 266 M C 2.673 178.987 176.300 0.024 0.000 1.082 266 M CA 1.387 56.713 55.300 0.043 0.000 1.141 266 M CB -0.668 31.945 32.600 0.021 0.000 1.380 266 M HN 0.347 nan 8.290 nan 0.000 0.440 267 S N 0.607 116.296 115.700 -0.018 0.000 2.356 267 S HA -0.120 4.350 4.470 0.000 0.000 0.223 267 S C 1.893 176.405 174.600 -0.146 0.000 1.032 267 S CA 1.129 59.255 58.200 -0.123 0.000 1.005 267 S CB -1.082 61.975 63.200 -0.237 0.000 0.867 267 S HN 0.370 nan 8.310 nan 0.000 0.449 268 F N 0.928 120.881 119.950 0.005 0.000 2.186 268 F HA 0.106 4.633 4.527 0.000 0.000 0.299 268 F C 2.276 178.081 175.800 0.007 0.000 1.090 268 F CA 0.446 58.449 58.000 0.005 0.000 1.307 268 F CB -0.334 38.669 39.000 0.005 0.000 1.019 268 F HN 0.206 nan 8.300 nan 0.000 0.489 269 L N 0.478 121.807 121.223 0.178 0.000 2.046 269 L HA -0.192 4.148 4.340 0.000 0.000 0.208 269 L C 2.135 179.048 176.870 0.072 0.000 1.077 269 L CA 1.820 56.725 54.840 0.107 0.000 0.747 269 L CB -0.969 41.137 42.059 0.078 0.000 0.896 269 L HN 0.134 nan 8.230 nan 0.000 0.432 270 E N -1.541 118.686 120.200 0.045 0.000 2.106 270 E HA -0.266 4.084 4.350 0.000 0.000 0.192 270 E C 2.073 178.685 176.600 0.020 0.000 0.984 270 E CA 0.859 57.273 56.400 0.023 0.000 0.806 270 E CB -0.016 29.683 29.700 -0.001 0.000 0.750 270 E HN 0.352 nan 8.360 nan 0.000 0.458 271 Q N 1.328 121.137 119.800 0.015 0.000 2.084 271 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 271 Q C 1.524 177.553 176.000 0.047 0.000 0.978 271 Q CA 1.662 57.475 55.803 0.016 0.000 0.844 271 Q CB 0.028 28.771 28.738 0.007 0.000 0.898 271 Q HN 0.301 nan 8.270 nan 0.000 0.426 272 E N -0.207 120.038 120.200 0.075 0.000 2.106 272 E HA -0.165 4.185 4.350 0.000 0.000 0.192 272 E C 1.923 178.557 176.600 0.056 0.000 0.984 272 E CA 1.027 57.468 56.400 0.068 0.000 0.806 272 E CB 0.001 29.747 29.700 0.077 0.000 0.750 272 E HN 0.527 nan 8.360 nan 0.000 0.458 273 E N 0.977 121.212 120.200 0.058 0.000 2.077 273 E HA -0.197 4.153 4.350 0.000 0.000 0.193 273 E C 2.049 178.675 176.600 0.043 0.000 0.989 273 E CA 0.863 57.305 56.400 0.069 0.000 0.800 273 E CB -0.029 29.715 29.700 0.074 0.000 0.746 273 E HN 0.062 nan 8.360 nan 0.000 0.452 274 K N 0.740 121.151 120.400 0.018 0.000 2.148 274 K HA -0.124 4.196 4.320 0.000 0.000 0.204 274 K C 2.099 178.690 176.600 -0.016 0.000 1.050 274 K CA 1.041 57.320 56.287 -0.013 0.000 0.942 274 K CB 0.028 32.521 32.500 -0.012 0.000 0.724 274 K HN 0.069 nan 8.250 nan 0.000 0.446 275 M N 0.301 119.904 119.600 0.005 0.000 2.159 275 M HA -0.174 4.306 4.480 0.000 0.000 0.263 275 M C 1.889 178.190 176.300 0.002 0.000 1.063 275 M CA 1.115 56.418 55.300 0.005 0.000 1.110 275 M CB -0.137 32.474 32.600 0.019 0.000 1.374 275 M HN 0.122 nan 8.290 nan 0.000 0.411 276 L N 0.361 121.595 121.223 0.020 0.000 2.027 276 L HA -0.162 4.178 4.340 0.000 0.000 0.206 276 L C 2.413 179.281 176.870 -0.003 0.000 1.074 276 L CA 1.813 56.675 54.840 0.037 0.000 0.745 276 L CB -0.906 41.209 42.059 0.094 0.000 0.898 276 L HN 0.241 nan 8.230 nan 0.000 0.433 277 K N -0.470 119.879 120.400 -0.084 0.000 2.063 277 K HA -0.213 4.107 4.320 0.000 0.000 0.208 277 K C 1.656 178.166 176.600 -0.151 0.000 1.048 277 K CA 1.736 57.854 56.287 -0.281 0.000 0.928 277 K CB -0.102 32.132 32.500 -0.443 0.000 0.713 277 K HN 0.286 nan 8.250 nan 0.000 0.442 278 D N 0.637 120.988 120.400 -0.081 0.000 2.149 278 D HA -0.173 4.468 4.640 0.000 0.000 0.198 278 D C 1.982 178.275 176.300 -0.011 0.000 0.990 278 D CA 1.286 55.264 54.000 -0.037 0.000 0.839 278 D CB -0.095 40.693 40.800 -0.020 0.000 0.948 278 D HN 0.333 nan 8.370 nan 0.000 0.460 279 M N -0.014 119.573 119.600 -0.021 0.000 2.067 279 M HA -0.140 4.340 4.480 0.000 0.000 0.260 279 M C 2.378 178.674 176.300 -0.007 0.000 1.069 279 M CA 0.985 56.276 55.300 -0.016 0.000 1.117 279 M CB -0.188 32.403 32.600 -0.015 0.000 1.334 279 M HN -0.114 nan 8.290 nan 0.000 0.407 280 V N 0.447 120.344 119.914 -0.028 0.000 2.358 280 V HA -0.267 3.853 4.120 0.000 0.000 0.246 280 V C 1.823 177.796 176.094 -0.202 0.000 1.047 280 V CA 1.823 64.084 62.300 -0.066 0.000 1.035 280 V CB -0.771 31.067 31.823 0.025 0.000 0.658 280 V HN 0.408 nan 8.190 nan 0.000 0.452 281 D N -0.954 119.349 120.400 -0.161 0.000 2.104 281 D HA -0.212 4.428 4.640 0.000 0.000 0.194 281 D C 2.091 178.281 176.300 -0.183 0.000 0.994 281 D CA 1.563 55.440 54.000 -0.206 0.000 0.830 281 D CB -0.443 40.325 40.800 -0.054 0.000 0.959 281 D HN 0.507 nan 8.370 nan 0.000 0.452 282 H N 0.737 119.718 119.070 -0.147 0.000 2.352 282 H HA -0.117 4.439 4.556 0.000 0.000 0.299 282 H C 2.055 177.307 175.328 -0.126 0.000 1.097 282 H CA 0.923 56.906 56.048 -0.109 0.000 1.311 282 H CB 0.010 29.728 29.762 -0.073 0.000 1.377 282 H HN 0.045 nan 8.280 nan 0.000 0.504 283 I N 1.020 121.589 120.570 -0.001 0.000 2.252 283 I HA -0.181 3.990 4.170 0.000 0.000 0.245 283 I C 2.974 178.985 176.117 -0.177 0.000 1.102 283 I CA 1.139 62.410 61.300 -0.048 0.000 1.385 283 I CB -1.626 36.345 38.000 -0.048 0.000 1.064 283 I HN 0.223 nan 8.210 nan 0.000 0.414 284 A N 0.310 122.925 122.820 -0.343 0.000 1.902 284 A HA -0.247 4.074 4.320 0.000 0.000 0.217 284 A C 2.202 179.645 177.584 -0.234 0.000 1.181 284 A CA 1.454 53.239 52.037 -0.419 0.000 0.623 284 A CB -0.747 17.608 19.000 -1.075 0.000 0.818 284 A HN 0.516 nan 8.150 nan 0.000 0.443 285 Q N -0.543 119.113 119.800 -0.239 0.000 2.297 285 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 285 Q C 2.089 177.990 176.000 -0.164 0.000 0.981 285 Q CA 1.827 57.517 55.803 -0.187 0.000 0.876 285 Q CB -0.471 28.117 28.738 -0.250 0.000 0.921 285 Q HN 0.924 nan 8.270 nan 0.000 0.446 286 T N -4.229 110.227 114.554 -0.164 0.000 3.043 286 T HA 0.162 4.512 4.350 0.000 0.000 0.263 286 T C 1.438 176.104 174.700 -0.056 0.000 1.094 286 T CA 0.692 62.731 62.100 -0.102 0.000 1.127 286 T CB 0.361 69.188 68.868 -0.068 0.000 0.905 286 T HN 0.428 nan 8.240 nan 0.000 0.490 287 G N 1.088 109.854 108.800 -0.057 0.000 2.159 287 G HA2 0.038 3.999 3.960 0.000 0.000 0.227 287 G HA3 0.038 3.999 3.960 0.000 0.000 0.227 287 G C 0.236 175.129 174.900 -0.013 0.000 0.986 287 G CA -0.139 44.947 45.100 -0.024 0.000 0.651 287 G HN 1.135 nan 8.290 nan 0.000 0.523 288 A N 0.319 123.122 122.820 -0.027 0.000 2.477 288 A HA 0.575 4.895 4.320 0.000 0.000 0.246 288 A C 1.064 178.633 177.584 -0.025 0.000 1.078 288 A CA 0.940 52.966 52.037 -0.018 0.000 0.770 288 A CB 0.171 19.157 19.000 -0.023 0.000 1.011 288 A HN 1.078 nan 8.150 nan 0.000 0.494 289 N N 0.487 119.177 118.700 -0.017 0.000 2.171 289 N HA 0.235 4.975 4.740 0.000 0.000 0.212 289 N C -0.676 174.801 175.510 -0.054 0.000 1.184 289 N CA 0.056 53.095 53.050 -0.020 0.000 0.888 289 N CB 0.685 39.172 38.487 0.000 0.000 1.038 289 N HN 0.250 nan 8.380 nan 0.000 0.517 290 V N 0.765 120.629 119.914 -0.084 0.000 2.733 290 V HA 0.526 4.646 4.120 0.000 0.000 0.306 290 V C -1.185 174.773 176.094 -0.227 0.000 1.084 290 V CA -0.849 61.340 62.300 -0.186 0.000 0.905 290 V CB 2.409 34.120 31.823 -0.187 0.000 1.010 290 V HN -0.074 nan 8.190 nan 0.000 0.424 291 V N 4.795 124.508 119.914 -0.335 0.000 2.638 291 V HA 0.585 4.706 4.120 0.000 0.000 0.306 291 V C -1.097 174.761 176.094 -0.395 0.000 1.052 291 V CA -0.623 61.530 62.300 -0.246 0.000 0.885 291 V CB 1.961 33.718 31.823 -0.111 0.000 0.999 291 V HN 0.683 nan 8.190 nan 0.000 0.424 292 F N 3.035 122.990 119.950 0.008 0.000 2.426 292 F HA 0.670 5.197 4.527 0.000 0.000 0.348 292 F C 0.007 175.811 175.800 0.007 0.000 1.124 292 F CA -0.819 57.184 58.000 0.006 0.000 1.008 292 F CB 2.005 41.005 39.000 -0.000 0.000 1.139 292 F HN 0.194 nan 8.300 nan 0.000 0.452 293 V N 3.990 124.000 119.914 0.159 0.000 2.459 293 V HA 0.189 4.309 4.120 0.000 0.000 0.295 293 V C 0.692 176.842 176.094 0.093 0.000 1.029 293 V CA -0.487 61.872 62.300 0.099 0.000 0.874 293 V CB 1.692 33.550 31.823 0.059 0.000 0.985 293 V HN 0.883 nan 8.190 nan 0.000 0.438 294 Q N 3.329 123.169 119.800 0.067 0.000 2.083 294 Q HA -0.049 4.291 4.340 0.000 0.000 0.198 294 Q C 1.175 177.198 176.000 0.039 0.000 0.969 294 Q CA 1.155 56.987 55.803 0.048 0.000 0.838 294 Q CB 0.288 29.045 28.738 0.031 0.000 0.900 294 Q HN 0.628 nan 8.270 nan 0.000 0.436 295 K N -0.337 120.084 120.400 0.035 0.000 2.772 295 K HA 0.316 4.636 4.320 0.000 0.000 0.312 295 K C 0.479 177.100 176.600 0.034 0.000 0.981 295 K CA 0.206 56.511 56.287 0.029 0.000 1.289 295 K CB -0.662 31.852 32.500 0.023 0.000 1.516 295 K HN 0.181 nan 8.250 nan 0.000 0.674 296 G N 0.254 109.073 108.800 0.031 0.000 2.535 296 G HA2 0.515 4.475 3.960 0.000 0.000 0.303 296 G HA3 0.515 4.475 3.960 0.000 0.000 0.303 296 G C -0.690 174.232 174.900 0.038 0.000 1.237 296 G CA -0.410 44.711 45.100 0.035 0.000 0.986 296 G HN 0.220 nan 8.290 nan 0.000 0.494 297 I N 0.972 121.567 120.570 0.043 0.000 2.497 297 I HA 0.199 4.369 4.170 0.000 0.000 0.284 297 I C -0.517 175.634 176.117 0.056 0.000 1.060 297 I CA -1.117 60.212 61.300 0.049 0.000 1.071 297 I CB 1.252 39.283 38.000 0.052 0.000 1.216 297 I HN 0.458 nan 8.210 nan 0.000 0.442 298 D N 4.852 125.287 120.400 0.057 0.000 2.472 298 D HA -0.066 4.574 4.640 0.000 0.000 0.237 298 D C 0.855 177.199 176.300 0.075 0.000 1.141 298 D CA 0.336 54.373 54.000 0.061 0.000 0.875 298 D CB 1.447 42.285 40.800 0.062 0.000 1.192 298 D HN 0.405 nan 8.370 nan 0.000 0.450 299 D N 2.769 123.211 120.400 0.070 0.000 2.158 299 D HA -0.197 4.443 4.640 0.000 0.000 0.197 299 D C 1.786 178.136 176.300 0.083 0.000 0.995 299 D CA 0.702 54.752 54.000 0.085 0.000 0.846 299 D CB 0.094 40.935 40.800 0.068 0.000 0.941 299 D HN 0.340 nan 8.370 nan 0.000 0.456 300 L N 0.889 122.154 121.223 0.069 0.000 2.093 300 L HA -0.049 4.291 4.340 0.000 0.000 0.208 300 L C 2.171 179.151 176.870 0.182 0.000 1.085 300 L CA 1.527 56.407 54.840 0.067 0.000 0.755 300 L CB -0.751 41.370 42.059 0.104 0.000 0.904 300 L HN -0.048 nan 8.230 nan 0.000 0.435 301 A N -1.418 121.515 122.820 0.187 0.000 1.969 301 A HA -0.219 4.101 4.320 0.000 0.000 0.218 301 A C 2.181 179.858 177.584 0.154 0.000 1.169 301 A CA 1.534 53.697 52.037 0.209 0.000 0.635 301 A CB -0.444 18.632 19.000 0.127 0.000 0.810 301 A HN 0.620 nan 8.150 nan 0.000 0.445 302 Q N -1.346 118.512 119.800 0.097 0.000 2.050 302 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 302 Q C 2.187 178.108 176.000 -0.132 0.000 0.980 302 Q CA 1.506 57.329 55.803 0.034 0.000 0.840 302 Q CB -0.391 28.418 28.738 0.118 0.000 0.898 302 Q HN 0.876 nan 8.270 nan 0.000 0.424 303 H N -0.240 118.687 119.070 -0.239 0.000 2.289 303 H HA -0.193 4.363 4.556 0.000 0.000 0.296 303 H C 1.698 176.848 175.328 -0.297 0.000 1.091 303 H CA 1.889 57.697 56.048 -0.401 0.000 1.274 303 H CB -0.086 29.445 29.762 -0.385 0.000 1.364 303 H HN 0.296 nan 8.280 nan 0.000 0.490 304 Y N -0.109 120.252 120.300 0.102 0.000 2.293 304 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 304 Y C 2.676 178.665 175.900 0.149 0.000 1.137 304 Y CA 0.471 58.650 58.100 0.131 0.000 1.202 304 Y CB -0.392 38.192 38.460 0.206 0.000 0.990 304 Y HN 0.166 nan 8.280 nan 0.000 0.537 305 L N -0.296 121.051 121.223 0.207 0.000 2.046 305 L HA -0.173 4.167 4.340 0.000 0.000 0.208 305 L C 2.450 179.352 176.870 0.054 0.000 1.077 305 L CA 1.943 56.860 54.840 0.128 0.000 0.747 305 L CB -1.437 40.650 42.059 0.047 0.000 0.896 305 L HN 0.191 nan 8.230 nan 0.000 0.432 306 A N -1.289 121.466 122.820 -0.109 0.000 1.930 306 A HA -0.201 4.119 4.320 0.000 0.000 0.217 306 A C 2.311 179.816 177.584 -0.131 0.000 1.175 306 A CA 1.415 53.352 52.037 -0.167 0.000 0.627 306 A CB -0.390 18.358 19.000 -0.419 0.000 0.815 306 A HN 0.382 nan 8.150 nan 0.000 0.443 307 K N -1.697 118.603 120.400 -0.168 0.000 2.283 307 K HA -0.103 4.218 4.320 0.000 0.000 0.202 307 K C 0.922 177.433 176.600 -0.149 0.000 1.048 307 K CA 1.217 57.395 56.287 -0.180 0.000 0.948 307 K CB -0.212 32.165 32.500 -0.206 0.000 0.742 307 K HN 0.670 nan 8.250 nan 0.000 0.458 308 Y N 0.063 120.348 120.300 -0.026 0.000 2.471 308 Y HA 0.090 4.640 4.550 0.000 0.000 0.286 308 Y C 1.210 177.095 175.900 -0.024 0.000 1.188 308 Y CA 0.294 58.387 58.100 -0.012 0.000 1.286 308 Y CB 0.666 39.126 38.460 0.001 0.000 1.072 308 Y HN 0.185 nan 8.280 nan 0.000 0.517 309 G N 1.395 110.240 108.800 0.075 0.000 2.249 309 G HA2 -0.312 3.648 3.960 0.000 0.000 0.273 309 G HA3 -0.312 3.648 3.960 0.000 0.000 0.273 309 G C -0.118 174.807 174.900 0.041 0.000 1.036 309 G CA 0.158 45.281 45.100 0.038 0.000 0.824 309 G HN 0.371 nan 8.290 nan 0.000 0.504 310 I N 0.413 121.013 120.570 0.049 0.000 2.321 310 I HA 0.364 4.535 4.170 0.000 0.000 0.291 310 I C 0.848 176.951 176.117 -0.024 0.000 0.998 310 I CA -0.744 60.562 61.300 0.010 0.000 1.227 310 I CB 1.621 39.626 38.000 0.009 0.000 1.368 310 I HN 0.247 nan 8.210 nan 0.000 0.466 311 M N 6.521 126.088 119.600 -0.056 0.000 2.188 311 M HA 0.529 5.009 4.480 0.000 0.000 0.354 311 M C -0.565 175.647 176.300 -0.146 0.000 1.342 311 M CA 0.071 55.322 55.300 -0.082 0.000 1.117 311 M CB 0.643 33.184 32.600 -0.098 0.000 1.670 311 M HN 0.746 nan 8.290 nan 0.000 0.466 312 A N 4.919 127.674 122.820 -0.108 0.000 2.413 312 A HA 0.847 5.168 4.320 0.000 0.000 0.307 312 A C -1.497 176.028 177.584 -0.099 0.000 1.087 312 A CA -0.654 51.304 52.037 -0.131 0.000 0.750 312 A CB 1.876 20.845 19.000 -0.052 0.000 1.296 312 A HN 0.651 nan 8.150 nan 0.000 0.423 313 V N 1.932 121.786 119.914 -0.100 0.000 2.733 313 V HA 0.591 4.711 4.120 0.000 0.000 0.306 313 V C -0.137 176.000 176.094 0.071 0.000 1.084 313 V CA -0.735 61.576 62.300 0.020 0.000 0.905 313 V CB 1.776 33.669 31.823 0.115 0.000 1.010 313 V HN 1.164 nan 8.190 nan 0.000 0.424 314 R N 2.577 123.121 120.500 0.074 0.000 2.875 314 R HA 0.863 5.203 4.340 0.000 0.000 0.251 314 R C -0.161 176.182 176.300 0.072 0.000 1.123 314 R CA -0.972 55.170 56.100 0.070 0.000 1.064 314 R CB 0.687 31.018 30.300 0.053 0.000 1.205 314 R HN 0.336 nan 8.270 nan 0.000 0.503 315 R N -0.754 119.781 120.500 0.058 0.000 3.516 315 R HA -0.112 4.228 4.340 0.000 0.000 0.271 315 R C -0.911 175.417 176.300 0.046 0.000 1.098 315 R CA 0.687 56.814 56.100 0.045 0.000 0.732 315 R CB -2.368 27.954 30.300 0.036 0.000 1.152 315 R HN 0.461 nan 8.270 nan 0.000 0.455 316 V N 1.211 121.162 119.914 0.062 0.000 2.508 316 V HA 0.058 4.178 4.120 0.000 0.000 0.281 316 V C 1.251 177.352 176.094 0.012 0.000 1.041 316 V CA -0.268 62.059 62.300 0.045 0.000 1.016 316 V CB 1.130 32.998 31.823 0.075 0.000 0.984 316 V HN 0.209 nan 8.190 nan 0.000 0.478 317 K N 3.637 124.032 120.400 -0.008 0.000 2.518 317 K HA -0.031 4.289 4.320 0.000 0.000 0.276 317 K C 1.343 177.930 176.600 -0.023 0.000 0.974 317 K CA 0.068 56.346 56.287 -0.015 0.000 0.986 317 K CB 0.557 33.042 32.500 -0.024 0.000 0.901 317 K HN 0.596 nan 8.250 nan 0.000 0.497 318 K N 1.665 122.056 120.400 -0.015 0.000 2.032 318 K HA -0.221 4.099 4.320 0.000 0.000 0.209 318 K C 1.999 178.581 176.600 -0.030 0.000 1.048 318 K CA 2.225 58.502 56.287 -0.017 0.000 0.927 318 K CB -0.110 32.384 32.500 -0.010 0.000 0.712 318 K HN 0.706 nan 8.250 nan 0.000 0.441 319 S N 0.496 116.177 115.700 -0.032 0.000 2.399 319 S HA -0.163 4.307 4.470 0.000 0.000 0.231 319 S C 1.539 176.101 174.600 -0.064 0.000 1.022 319 S CA 1.519 59.694 58.200 -0.041 0.000 0.983 319 S CB -0.289 62.890 63.200 -0.035 0.000 0.803 319 S HN 0.295 nan 8.310 nan 0.000 0.480 320 D N 1.293 121.647 120.400 -0.076 0.000 2.117 320 D HA 0.027 4.667 4.640 0.000 0.000 0.198 320 D C 2.091 178.305 176.300 -0.142 0.000 0.982 320 D CA 1.043 54.971 54.000 -0.120 0.000 0.828 320 D CB -0.263 40.460 40.800 -0.128 0.000 0.967 320 D HN 0.313 nan 8.370 nan 0.000 0.464 321 M N 0.730 120.268 119.600 -0.103 0.000 2.108 321 M HA -0.137 4.344 4.480 0.000 0.000 0.261 321 M C 1.910 178.164 176.300 -0.076 0.000 1.066 321 M CA 1.313 56.561 55.300 -0.087 0.000 1.107 321 M CB -0.906 31.675 32.600 -0.032 0.000 1.356 321 M HN 0.133 nan 8.290 nan 0.000 0.406 322 E N -0.078 120.085 120.200 -0.061 0.000 2.150 322 E HA -0.163 4.187 4.350 0.000 0.000 0.193 322 E C 2.041 178.603 176.600 -0.064 0.000 0.985 322 E CA 0.883 57.253 56.400 -0.050 0.000 0.814 322 E CB -0.091 29.586 29.700 -0.039 0.000 0.752 322 E HN 0.547 nan 8.360 nan 0.000 0.466 323 K N 0.570 120.917 120.400 -0.089 0.000 2.103 323 K HA -0.026 4.294 4.320 0.000 0.000 0.204 323 K C 2.236 178.769 176.600 -0.112 0.000 1.052 323 K CA 0.520 56.747 56.287 -0.099 0.000 0.945 323 K CB -0.003 32.425 32.500 -0.120 0.000 0.722 323 K HN 0.080 nan 8.250 nan 0.000 0.443 324 L N 0.675 121.808 121.223 -0.151 0.000 2.046 324 L HA -0.207 4.133 4.340 0.000 0.000 0.208 324 L C 2.581 179.402 176.870 -0.081 0.000 1.077 324 L CA 1.179 55.916 54.840 -0.170 0.000 0.747 324 L CB -0.580 41.304 42.059 -0.292 0.000 0.896 324 L HN 0.195 nan 8.230 nan 0.000 0.432 325 A N 0.258 123.044 122.820 -0.057 0.000 1.883 325 A HA -0.238 4.082 4.320 0.000 0.000 0.217 325 A C 2.301 179.876 177.584 -0.015 0.000 1.186 325 A CA 1.856 53.881 52.037 -0.020 0.000 0.624 325 A CB -0.383 18.608 19.000 -0.015 0.000 0.822 325 A HN 0.350 nan 8.150 nan 0.000 0.444 326 K N -0.541 119.843 120.400 -0.027 0.000 2.217 326 K HA 0.070 4.390 4.320 0.000 0.000 0.202 326 K C 2.152 178.741 176.600 -0.017 0.000 1.051 326 K CA 0.885 57.160 56.287 -0.020 0.000 0.952 326 K CB -0.186 32.297 32.500 -0.027 0.000 0.736 326 K HN 0.460 nan 8.250 nan 0.000 0.453 327 A N 1.241 124.043 122.820 -0.031 0.000 1.903 327 A HA -0.088 4.232 4.320 0.000 0.000 0.213 327 A C 2.257 179.842 177.584 0.003 0.000 1.185 327 A CA 1.667 53.688 52.037 -0.025 0.000 0.628 327 A CB -0.587 18.379 19.000 -0.056 0.000 0.830 327 A HN 0.380 nan 8.150 nan 0.000 0.446 328 T N -4.941 109.616 114.554 0.005 0.000 3.051 328 T HA 0.389 4.739 4.350 0.000 0.000 0.255 328 T C 1.489 176.234 174.700 0.074 0.000 1.085 328 T CA 1.266 63.391 62.100 0.041 0.000 1.109 328 T CB 0.234 69.124 68.868 0.036 0.000 0.921 328 T HN 1.683 nan 8.240 nan 0.000 0.488 329 G N 1.306 110.135 108.800 0.048 0.000 2.195 329 G HA2 -0.035 3.925 3.960 0.000 0.000 0.246 329 G HA3 -0.035 3.925 3.960 0.000 0.000 0.246 329 G C 0.379 175.308 174.900 0.049 0.000 0.984 329 G CA -0.029 45.101 45.100 0.050 0.000 0.633 329 G HN 1.166 nan 8.290 nan 0.000 0.525 330 A N 0.061 122.913 122.820 0.053 0.000 2.406 330 A HA 0.603 4.923 4.320 0.000 0.000 0.243 330 A C 0.530 178.137 177.584 0.038 0.000 1.082 330 A CA 0.580 52.649 52.037 0.054 0.000 0.786 330 A CB 0.342 19.384 19.000 0.070 0.000 1.029 330 A HN 0.405 nan 8.150 nan 0.000 0.495 331 K N 1.153 121.576 120.400 0.038 0.000 2.235 331 K HA 0.441 4.761 4.320 0.000 0.000 0.266 331 K C -0.991 175.627 176.600 0.031 0.000 0.980 331 K CA -0.207 56.097 56.287 0.028 0.000 0.849 331 K CB 1.621 34.136 32.500 0.025 0.000 1.098 331 K HN 0.613 nan 8.250 nan 0.000 0.445 332 I N 3.202 123.786 120.570 0.023 0.000 2.533 332 I HA -0.000 4.170 4.170 0.000 0.000 0.284 332 I C -0.087 176.042 176.117 0.021 0.000 1.109 332 I CA -0.237 61.077 61.300 0.024 0.000 1.412 332 I CB 0.603 38.612 38.000 0.015 0.000 1.396 332 I HN 0.165 nan 8.210 nan 0.000 0.543 333 V N 6.437 126.366 119.914 0.025 0.000 2.513 333 V HA 0.179 4.299 4.120 0.000 0.000 0.299 333 V C 0.794 176.895 176.094 0.011 0.000 1.035 333 V CA -0.260 62.050 62.300 0.017 0.000 0.889 333 V CB 1.698 33.533 31.823 0.020 0.000 0.988 333 V HN 0.869 nan 8.190 nan 0.000 0.440 334 T N 2.504 117.060 114.554 0.003 0.000 2.735 334 T HA -0.020 4.330 4.350 0.000 0.000 0.256 334 T C 0.918 175.612 174.700 -0.010 0.000 1.042 334 T CA 0.874 62.974 62.100 -0.001 0.000 1.147 334 T CB -0.087 68.779 68.868 -0.003 0.000 0.865 334 T HN 0.537 nan 8.240 nan 0.000 0.421 335 N N 1.630 120.318 118.700 -0.021 0.000 2.437 335 N HA 0.189 4.929 4.740 0.000 0.000 0.259 335 N C 1.124 176.592 175.510 -0.069 0.000 0.983 335 N CA -0.078 52.947 53.050 -0.042 0.000 0.937 335 N CB 1.668 40.127 38.487 -0.046 0.000 1.122 335 N HN -0.102 nan 8.380 nan 0.000 0.499 336 V N 4.878 124.745 119.914 -0.079 0.000 2.313 336 V HA -0.354 3.766 4.120 0.000 0.000 0.253 336 V C 2.351 178.267 176.094 -0.296 0.000 1.070 336 V CA 2.299 64.529 62.300 -0.116 0.000 1.057 336 V CB -0.576 31.187 31.823 -0.100 0.000 0.653 336 V HN 0.779 nan 8.190 nan 0.000 0.450 337 K N -0.142 120.043 120.400 -0.358 0.000 2.360 337 K HA -0.197 4.123 4.320 0.000 0.000 0.201 337 K C 1.097 177.499 176.600 -0.331 0.000 1.046 337 K CA 1.880 57.835 56.287 -0.553 0.000 0.945 337 K CB -0.306 32.028 32.500 -0.278 0.000 0.750 337 K HN 0.452 nan 8.250 nan 0.000 0.464 338 D N 0.861 121.170 120.400 -0.150 0.000 2.350 338 D HA 0.024 4.664 4.640 0.000 0.000 0.213 338 D C 0.162 176.484 176.300 0.037 0.000 1.031 338 D CA -0.081 53.900 54.000 -0.032 0.000 0.861 338 D CB 0.128 40.915 40.800 -0.023 0.000 0.926 338 D HN 0.122 nan 8.370 nan 0.000 0.520 339 L N 2.108 123.370 121.223 0.065 0.000 2.455 339 L HA 0.142 4.482 4.340 0.000 0.000 0.272 339 L C 0.376 177.359 176.870 0.188 0.000 1.174 339 L CA 0.596 55.514 54.840 0.129 0.000 0.869 339 L CB 0.584 42.724 42.059 0.135 0.000 1.130 339 L HN -0.051 nan 8.230 nan 0.000 0.474 340 T N 1.527 116.134 114.554 0.090 0.000 2.901 340 T HA 0.540 4.890 4.350 0.000 0.000 0.293 340 T C -2.188 172.526 174.700 0.024 0.000 1.084 340 T CA -1.677 60.452 62.100 0.048 0.000 1.008 340 T CB 1.591 70.482 68.868 0.039 0.000 1.170 340 T HN 0.329 nan 8.240 nan 0.000 0.509 341 P HA -0.052 nan 4.420 nan 0.000 0.218 341 P C 0.940 178.250 177.300 0.017 0.000 1.146 341 P CA 1.004 64.107 63.100 0.004 0.000 0.813 341 P CB 0.042 31.737 31.700 -0.007 0.000 0.778 342 E N -0.949 119.262 120.200 0.017 0.000 2.347 342 E HA -0.120 4.230 4.350 0.000 0.000 0.196 342 E C 1.350 177.966 176.600 0.028 0.000 1.008 342 E CA 0.836 57.248 56.400 0.020 0.000 0.852 342 E CB -0.708 29.002 29.700 0.016 0.000 0.783 342 E HN 0.321 nan 8.360 nan 0.000 0.505 343 D N -0.202 120.217 120.400 0.032 0.000 2.323 343 D HA 0.006 4.646 4.640 0.000 0.000 0.209 343 D C 0.352 176.680 176.300 0.047 0.000 0.973 343 D CA 0.175 54.197 54.000 0.038 0.000 0.874 343 D CB 0.213 41.038 40.800 0.040 0.000 0.930 343 D HN 0.199 nan 8.370 nan 0.000 0.521 344 L N 0.854 122.106 121.223 0.048 0.000 2.456 344 L HA 0.283 4.623 4.340 0.000 0.000 0.272 344 L C 1.307 178.225 176.870 0.080 0.000 1.189 344 L CA -0.212 54.665 54.840 0.062 0.000 0.846 344 L CB 0.689 42.782 42.059 0.056 0.000 1.111 344 L HN -0.101 nan 8.230 nan 0.000 0.475 345 G N 0.877 109.735 108.800 0.097 0.000 2.601 345 G HA2 0.459 4.419 3.960 0.000 0.000 0.317 345 G HA3 0.459 4.419 3.960 0.000 0.000 0.317 345 G C -1.973 173.030 174.900 0.171 0.000 1.246 345 G CA -0.266 44.905 45.100 0.117 0.000 1.012 345 G HN 0.488 nan 8.290 nan 0.000 0.494 346 Y N -0.713 119.612 120.300 0.041 0.000 2.545 346 Y HA 0.685 5.235 4.550 0.000 0.000 0.348 346 Y C -0.442 175.486 175.900 0.047 0.000 1.002 346 Y CA -0.807 57.317 58.100 0.041 0.000 1.039 346 Y CB 2.207 40.684 38.460 0.029 0.000 1.271 346 Y HN 0.897 nan 8.280 nan 0.000 0.467 347 A N 4.193 126.299 122.820 -1.190 0.000 2.540 347 A HA 0.343 4.663 4.320 0.000 0.000 0.297 347 A C -0.049 176.932 177.584 -1.005 0.000 1.056 347 A CA -0.394 51.154 52.037 -0.814 0.000 0.700 347 A CB 1.444 20.273 19.000 -0.286 0.000 1.280 347 A HN 0.943 nan 8.150 nan 0.000 0.398 348 E N 0.465 120.349 120.200 -0.527 0.000 2.204 348 E HA 0.106 4.456 4.350 0.000 0.000 0.194 348 E C -0.277 176.260 176.600 -0.105 0.000 0.989 348 E CA 1.402 57.695 56.400 -0.179 0.000 0.824 348 E CB 0.150 29.863 29.700 0.021 0.000 0.756 348 E HN 0.523 nan 8.360 nan 0.000 0.477 349 V N 0.631 120.485 119.914 -0.100 0.000 2.852 349 V HA 0.217 4.338 4.120 0.000 0.000 0.300 349 V C -1.060 175.033 176.094 -0.002 0.000 1.205 349 V CA -0.894 61.384 62.300 -0.036 0.000 0.940 349 V CB 2.106 33.925 31.823 -0.007 0.000 1.047 349 V HN -0.186 nan 8.190 nan 0.000 0.429 350 V N 3.971 123.894 119.914 0.016 0.000 2.407 350 V HA 0.694 4.814 4.120 0.000 0.000 0.291 350 V C -0.351 175.787 176.094 0.073 0.000 1.018 350 V CA -0.285 62.060 62.300 0.076 0.000 0.842 350 V CB 1.667 33.534 31.823 0.074 0.000 0.996 350 V HN 0.985 nan 8.190 nan 0.000 0.426 351 E N 3.236 123.507 120.200 0.119 0.000 2.343 351 E HA 0.386 4.737 4.350 0.000 0.000 0.278 351 E C -1.230 175.451 176.600 0.136 0.000 0.910 351 E CA -0.678 55.772 56.400 0.084 0.000 0.757 351 E CB 2.359 32.070 29.700 0.019 0.000 1.218 351 E HN 0.704 nan 8.360 nan 0.000 0.435 352 E N 3.410 123.665 120.200 0.092 0.000 2.194 352 E HA 0.262 4.612 4.350 0.000 0.000 0.284 352 E C -0.841 175.801 176.600 0.072 0.000 1.035 352 E CA -0.180 56.288 56.400 0.113 0.000 0.836 352 E CB 0.791 30.536 29.700 0.074 0.000 1.070 352 E HN 0.319 nan 8.360 nan 0.000 0.401 353 R N 3.372 123.941 120.500 0.115 0.000 2.750 353 R HA 0.366 4.706 4.340 0.000 0.000 0.281 353 R C -0.723 175.632 176.300 0.090 0.000 0.972 353 R CA -0.906 55.203 56.100 0.015 0.000 0.912 353 R CB 1.991 32.154 30.300 -0.229 0.000 1.187 353 R HN 0.267 nan 8.270 nan 0.000 0.464 354 K N 2.166 122.590 120.400 0.039 0.000 2.183 354 K HA 0.441 4.761 4.320 0.000 0.000 0.274 354 K C -1.004 175.632 176.600 0.060 0.000 1.009 354 K CA -0.319 56.000 56.287 0.054 0.000 0.888 354 K CB 0.820 33.336 32.500 0.026 0.000 1.078 354 K HN 0.371 nan 8.250 nan 0.000 0.459 355 L N 3.183 124.455 121.223 0.081 0.000 2.376 355 L HA 0.394 4.734 4.340 0.000 0.000 0.275 355 L C 0.201 177.101 176.870 0.050 0.000 0.987 355 L CA -0.658 54.229 54.840 0.078 0.000 0.828 355 L CB 1.833 43.966 42.059 0.123 0.000 1.249 355 L HN 0.982 nan 8.230 nan 0.000 0.409 356 A N 2.666 125.506 122.820 0.035 0.000 2.826 356 A HA -0.118 4.202 4.320 0.000 0.000 0.274 356 A C 1.363 178.960 177.584 0.022 0.000 1.443 356 A CA 1.304 53.355 52.037 0.024 0.000 0.833 356 A CB -1.913 17.101 19.000 0.023 0.000 1.023 356 A HN 1.766 nan 8.150 nan 0.000 0.600 357 G N -2.051 106.762 108.800 0.022 0.000 2.199 357 G HA2 -0.188 3.772 3.960 0.000 0.000 0.254 357 G HA3 -0.188 3.772 3.960 0.000 0.000 0.254 357 G C -0.272 174.641 174.900 0.023 0.000 0.982 357 G CA 0.842 45.953 45.100 0.019 0.000 0.632 357 G HN 1.771 nan 8.290 nan 0.000 0.529 358 E N 1.287 121.506 120.200 0.031 0.000 2.175 358 E HA 0.415 4.765 4.350 0.000 0.000 0.278 358 E C -0.530 176.101 176.600 0.052 0.000 0.969 358 E CA -1.055 55.366 56.400 0.035 0.000 0.796 358 E CB 1.031 30.749 29.700 0.030 0.000 1.104 358 E HN 0.225 nan 8.360 nan 0.000 0.395 359 N N 3.111 121.841 118.700 0.050 0.000 2.497 359 N HA 0.197 4.937 4.740 0.000 0.000 0.268 359 N C -0.106 175.455 175.510 0.086 0.000 1.171 359 N CA 0.462 53.553 53.050 0.068 0.000 0.948 359 N CB 0.755 39.273 38.487 0.052 0.000 1.069 359 N HN 0.442 nan 8.380 nan 0.000 0.460 360 M N 1.767 121.450 119.600 0.139 0.000 2.593 360 M HA 0.497 4.977 4.480 0.000 0.000 0.290 360 M C -0.686 175.746 176.300 0.220 0.000 1.244 360 M CA -0.738 54.647 55.300 0.143 0.000 0.857 360 M CB 2.228 34.908 32.600 0.134 0.000 1.738 360 M HN 0.170 nan 8.290 nan 0.000 0.461 361 I N 1.535 122.186 120.570 0.136 0.000 2.362 361 I HA 0.391 4.561 4.170 0.000 0.000 0.289 361 I C -1.354 174.839 176.117 0.126 0.000 0.994 361 I CA -0.364 61.060 61.300 0.206 0.000 1.158 361 I CB 1.104 39.231 38.000 0.212 0.000 1.315 361 I HN 0.401 nan 8.210 nan 0.000 0.451 362 F N 5.809 125.786 119.950 0.046 0.000 2.415 362 F HA 0.452 4.979 4.527 0.000 0.000 0.348 362 F C 0.122 175.940 175.800 0.031 0.000 1.119 362 F CA -0.786 57.227 58.000 0.022 0.000 1.069 362 F CB 1.627 40.633 39.000 0.009 0.000 1.124 362 F HN -0.002 nan 8.300 nan 0.000 0.472 363 V N 4.131 124.118 119.914 0.122 0.000 2.305 363 V HA 0.344 4.464 4.120 0.000 0.000 0.275 363 V C -0.504 175.613 176.094 0.038 0.000 1.020 363 V CA -0.640 61.703 62.300 0.072 0.000 0.811 363 V CB 0.623 32.449 31.823 0.006 0.000 1.031 363 V HN 0.801 nan 8.190 nan 0.000 0.439 364 E N 2.438 122.667 120.200 0.049 0.000 2.359 364 E HA 0.768 5.118 4.350 0.000 0.000 0.266 364 E C 0.519 177.116 176.600 -0.005 0.000 0.920 364 E CA -0.764 55.659 56.400 0.037 0.000 0.788 364 E CB 2.132 31.886 29.700 0.089 0.000 1.279 364 E HN 0.698 nan 8.360 nan 0.000 0.438 365 G N 0.298 109.107 108.800 0.015 0.000 2.212 365 G HA2 -0.255 3.705 3.960 0.000 0.000 0.255 365 G HA3 -0.255 3.705 3.960 0.000 0.000 0.255 365 G C -0.051 174.874 174.900 0.042 0.000 1.062 365 G CA -0.079 45.038 45.100 0.029 0.000 0.815 365 G HN 0.563 nan 8.290 nan 0.000 0.497 366 C N 0.759 120.080 119.300 0.036 0.000 2.536 366 C HA 0.491 4.951 4.460 0.000 0.000 0.396 366 C C 2.074 177.146 174.990 0.137 0.000 1.279 366 C CA -0.191 58.874 59.018 0.078 0.000 2.148 366 C CB 1.510 29.270 27.740 0.034 0.000 2.584 366 C HN 0.663 nan 8.230 nan 0.000 0.579 367 K N 2.356 122.885 120.400 0.214 0.000 1.980 367 K HA -0.202 4.118 4.320 0.000 0.000 0.231 367 K C 0.675 177.322 176.600 0.078 0.000 1.018 367 K CA 1.791 58.161 56.287 0.138 0.000 1.063 367 K CB -0.337 32.230 32.500 0.111 0.000 0.731 367 K HN 0.839 nan 8.250 nan 0.000 0.456 368 N N 1.347 120.083 118.700 0.060 0.000 2.918 368 N HA 0.225 4.965 4.740 0.000 0.000 0.270 368 N C -2.629 172.900 175.510 0.033 0.000 1.536 368 N CA -1.487 51.587 53.050 0.040 0.000 0.877 368 N CB 0.970 39.476 38.487 0.031 0.000 1.190 368 N HN 0.130 nan 8.380 nan 0.000 0.492 369 P HA -0.029 nan 4.420 nan 0.000 0.260 369 P C -0.210 177.090 177.300 0.001 0.000 1.185 369 P CA 0.013 63.120 63.100 0.011 0.000 0.763 369 P CB 0.878 32.578 31.700 0.001 0.000 0.776 370 K N 1.320 121.718 120.400 -0.004 0.000 2.417 370 K HA 0.377 4.697 4.320 0.000 0.000 0.196 370 K C 0.682 177.267 176.600 -0.024 0.000 1.023 370 K CA -0.120 56.163 56.287 -0.007 0.000 1.122 370 K CB 0.291 32.790 32.500 -0.001 0.000 0.850 370 K HN 0.561 nan 8.250 nan 0.000 0.521 371 A N -0.180 122.617 122.820 -0.038 0.000 2.549 371 A HA 0.701 5.021 4.320 0.000 0.000 0.297 371 A C -1.205 176.334 177.584 -0.076 0.000 1.061 371 A CA -0.589 51.410 52.037 -0.064 0.000 0.690 371 A CB 1.779 20.736 19.000 -0.071 0.000 1.287 371 A HN -0.081 nan 8.150 nan 0.000 0.402 372 V N 0.138 119.989 119.914 -0.105 0.000 3.182 372 V HA 0.857 4.977 4.120 0.000 0.000 0.308 372 V C -0.710 175.289 176.094 -0.158 0.000 1.240 372 V CA -0.286 61.948 62.300 -0.109 0.000 1.063 372 V CB 2.817 34.587 31.823 -0.088 0.000 1.076 372 V HN 1.088 nan 8.190 nan 0.000 0.446 373 T N 2.991 117.459 114.554 -0.143 0.000 2.881 373 T HA 0.622 4.972 4.350 0.000 0.000 0.290 373 T C -0.876 173.746 174.700 -0.130 0.000 1.000 373 T CA -0.100 61.897 62.100 -0.172 0.000 0.978 373 T CB 1.240 70.011 68.868 -0.162 0.000 0.997 373 T HN 0.418 nan 8.240 nan 0.000 0.443 374 I N 3.283 123.766 120.570 -0.145 0.000 2.328 374 I HA 0.355 4.525 4.170 0.000 0.000 0.287 374 I C -0.244 175.900 176.117 0.045 0.000 1.012 374 I CA -0.676 60.614 61.300 -0.016 0.000 1.195 374 I CB 1.197 39.243 38.000 0.077 0.000 1.350 374 I HN 0.329 nan 8.210 nan 0.000 0.464 375 L N 7.811 129.054 121.223 0.033 0.000 2.313 375 L HA 0.477 4.817 4.340 0.000 0.000 0.282 375 L C -0.516 176.390 176.870 0.060 0.000 1.092 375 L CA -0.327 54.535 54.840 0.037 0.000 0.831 375 L CB 0.722 42.812 42.059 0.052 0.000 1.159 375 L HN 0.545 nan 8.230 nan 0.000 0.442 376 I N 5.720 126.326 120.570 0.059 0.000 2.339 376 I HA 0.387 4.557 4.170 0.000 0.000 0.290 376 I C 0.039 176.168 176.117 0.019 0.000 0.994 376 I CA -0.629 60.695 61.300 0.040 0.000 1.191 376 I CB 1.145 39.168 38.000 0.038 0.000 1.343 376 I HN 0.555 nan 8.210 nan 0.000 0.458 377 R N 3.842 124.343 120.500 0.003 0.000 2.875 377 R HA 0.907 5.247 4.340 0.000 0.000 0.251 377 R C -0.214 176.073 176.300 -0.023 0.000 1.123 377 R CA -1.030 55.068 56.100 -0.003 0.000 1.064 377 R CB 1.937 32.236 30.300 -0.000 0.000 1.205 377 R HN 0.838 nan 8.270 nan 0.000 0.503 378 G N -1.691 107.099 108.800 -0.016 0.000 2.355 378 G HA2 0.271 4.231 3.960 0.000 0.000 0.296 378 G HA3 0.271 4.231 3.960 0.000 0.000 0.296 378 G C 0.186 175.087 174.900 0.001 0.000 1.507 378 G CA -0.270 44.821 45.100 -0.016 0.000 0.823 378 G HN 0.514 nan 8.290 nan 0.000 0.569 379 G N -1.210 107.596 108.800 0.010 0.000 2.509 379 G HA2 0.371 4.331 3.960 0.000 0.000 0.218 379 G HA3 0.371 4.331 3.960 0.000 0.000 0.218 379 G C 0.696 175.610 174.900 0.025 0.000 1.124 379 G CA 1.881 46.992 45.100 0.018 0.000 0.776 379 G HN 0.966 nan 8.290 nan 0.000 0.547 380 T N -1.848 112.723 114.554 0.029 0.000 2.816 380 T HA 0.396 4.746 4.350 0.000 0.000 0.299 380 T C 0.350 175.066 174.700 0.025 0.000 1.230 380 T CA -0.523 61.602 62.100 0.041 0.000 1.007 380 T CB 1.939 70.850 68.868 0.072 0.000 1.289 380 T HN -0.025 nan 8.240 nan 0.000 0.508 381 E N -0.038 120.167 120.200 0.009 0.000 2.107 381 E HA -0.001 4.349 4.350 0.000 0.000 0.191 381 E C 1.507 178.040 176.600 -0.110 0.000 0.982 381 E CA 1.356 57.716 56.400 -0.067 0.000 0.809 381 E CB -0.086 29.541 29.700 -0.123 0.000 0.756 381 E HN 0.590 nan 8.360 nan 0.000 0.459 382 H N -0.933 118.135 119.070 -0.003 0.000 2.423 382 H HA -0.040 4.516 4.556 0.000 0.000 0.297 382 H C 1.871 177.195 175.328 -0.006 0.000 1.075 382 H CA 1.201 57.246 56.048 -0.005 0.000 1.342 382 H CB 0.103 29.863 29.762 -0.003 0.000 1.395 382 H HN -0.023 nan 8.280 nan 0.000 0.530 383 V N 0.438 120.412 119.914 0.100 0.000 2.261 383 V HA -0.236 3.884 4.120 0.000 0.000 0.246 383 V C 2.239 178.345 176.094 0.020 0.000 1.047 383 V CA 1.861 64.195 62.300 0.058 0.000 1.015 383 V CB -0.456 31.396 31.823 0.048 0.000 0.642 383 V HN 0.367 nan 8.190 nan 0.000 0.446 384 I N 0.238 120.809 120.570 0.001 0.000 2.163 384 I HA -0.279 3.892 4.170 0.000 0.000 0.243 384 I C 2.276 178.369 176.117 -0.039 0.000 1.085 384 I CA 1.767 63.055 61.300 -0.021 0.000 1.347 384 I CB -0.534 37.451 38.000 -0.025 0.000 1.044 384 I HN 0.319 nan 8.210 nan 0.000 0.408 385 D N 0.307 120.679 120.400 -0.047 0.000 2.117 385 D HA -0.222 4.418 4.640 0.000 0.000 0.197 385 D C 2.097 178.366 176.300 -0.052 0.000 0.987 385 D CA 1.212 55.177 54.000 -0.059 0.000 0.829 385 D CB -0.238 40.520 40.800 -0.070 0.000 0.961 385 D HN 0.273 nan 8.370 nan 0.000 0.460 386 E N 0.452 120.640 120.200 -0.020 0.000 2.150 386 E HA -0.091 4.259 4.350 0.000 0.000 0.193 386 E C 2.003 178.578 176.600 -0.042 0.000 0.985 386 E CA 0.396 56.785 56.400 -0.018 0.000 0.814 386 E CB -0.121 29.587 29.700 0.014 0.000 0.752 386 E HN 0.035 nan 8.360 nan 0.000 0.466 387 V N 0.796 120.686 119.914 -0.041 0.000 2.295 387 V HA -0.236 3.884 4.120 0.000 0.000 0.246 387 V C 2.418 178.435 176.094 -0.128 0.000 1.049 387 V CA 2.168 64.437 62.300 -0.052 0.000 1.024 387 V CB -0.575 31.229 31.823 -0.032 0.000 0.648 387 V HN 0.398 nan 8.190 nan 0.000 0.447 388 E N 0.271 120.370 120.200 -0.168 0.000 2.049 388 E HA -0.281 4.069 4.350 0.000 0.000 0.198 388 E C 2.468 178.838 176.600 -0.384 0.000 1.007 388 E CA 1.672 57.868 56.400 -0.340 0.000 0.809 388 E CB -0.103 29.442 29.700 -0.259 0.000 0.749 388 E HN 0.497 nan 8.360 nan 0.000 0.450 389 R N -0.147 120.223 120.500 -0.218 0.000 2.091 389 R HA -0.147 4.193 4.340 0.000 0.000 0.238 389 R C 2.436 178.646 176.300 -0.149 0.000 1.136 389 R CA 1.222 57.221 56.100 -0.168 0.000 0.959 389 R CB -0.353 29.891 30.300 -0.092 0.000 0.856 389 R HN 0.216 nan 8.270 nan 0.000 0.437 390 A N 0.931 123.681 122.820 -0.118 0.000 1.933 390 A HA -0.119 4.201 4.320 0.000 0.000 0.218 390 A C 2.129 179.656 177.584 -0.096 0.000 1.175 390 A CA 1.107 53.099 52.037 -0.076 0.000 0.628 390 A CB -0.429 18.547 19.000 -0.040 0.000 0.814 390 A HN 0.202 nan 8.150 nan 0.000 0.444 391 L N -0.752 120.364 121.223 -0.178 0.000 2.156 391 L HA -0.159 4.181 4.340 0.000 0.000 0.208 391 L C 2.496 179.259 176.870 -0.178 0.000 1.095 391 L CA 1.231 55.967 54.840 -0.174 0.000 0.770 391 L CB -0.414 41.479 42.059 -0.276 0.000 0.914 391 L HN 0.490 nan 8.230 nan 0.000 0.439 392 E N -0.144 119.864 120.200 -0.320 0.000 2.106 392 E HA -0.200 4.150 4.350 0.000 0.000 0.192 392 E C 1.543 178.134 176.600 -0.014 0.000 0.984 392 E CA 1.116 57.432 56.400 -0.140 0.000 0.806 392 E CB 0.012 29.613 29.700 -0.164 0.000 0.750 392 E HN 0.491 nan 8.360 nan 0.000 0.458 393 D N 0.767 121.145 120.400 -0.037 0.000 2.103 393 D HA -0.094 4.546 4.640 0.000 0.000 0.199 393 D C 2.013 178.321 176.300 0.013 0.000 0.978 393 D CA 1.214 55.209 54.000 -0.008 0.000 0.829 393 D CB -0.330 40.461 40.800 -0.016 0.000 0.981 393 D HN 0.123 nan 8.370 nan 0.000 0.464 394 A N 0.953 123.782 122.820 0.014 0.000 1.892 394 A HA -0.182 4.138 4.320 0.000 0.000 0.218 394 A C 2.502 180.116 177.584 0.049 0.000 1.188 394 A CA 1.608 53.663 52.037 0.031 0.000 0.631 394 A CB -0.855 18.167 19.000 0.036 0.000 0.822 394 A HN 0.171 nan 8.150 nan 0.000 0.447 395 V N -0.447 119.519 119.914 0.086 0.000 2.809 395 V HA -0.162 3.958 4.120 0.000 0.000 0.256 395 V C 2.381 178.513 176.094 0.063 0.000 1.080 395 V CA 2.143 64.502 62.300 0.097 0.000 1.102 395 V CB -0.545 31.394 31.823 0.193 0.000 0.705 395 V HN 0.608 nan 8.190 nan 0.000 0.475 396 K N 0.345 120.779 120.400 0.056 0.000 2.116 396 K HA -0.083 4.237 4.320 0.000 0.000 0.203 396 K C 2.037 178.651 176.600 0.023 0.000 1.052 396 K CA 1.392 57.702 56.287 0.038 0.000 0.952 396 K CB 0.101 32.621 32.500 0.034 0.000 0.729 396 K HN 0.486 nan 8.250 nan 0.000 0.446 397 V N -1.995 117.931 119.914 0.019 0.000 2.591 397 V HA -0.099 4.021 4.120 0.000 0.000 0.249 397 V C 2.008 178.105 176.094 0.006 0.000 1.053 397 V CA 1.038 63.345 62.300 0.012 0.000 1.068 397 V CB -0.426 31.404 31.823 0.011 0.000 0.689 397 V HN -0.029 nan 8.190 nan 0.000 0.462 398 V N 0.910 120.828 119.914 0.006 0.000 2.343 398 V HA -0.262 3.858 4.120 0.000 0.000 0.247 398 V C 2.723 178.804 176.094 -0.022 0.000 1.051 398 V CA 2.656 64.950 62.300 -0.009 0.000 1.036 398 V CB -0.785 31.033 31.823 -0.008 0.000 0.654 398 V HN 0.705 nan 8.190 nan 0.000 0.451 399 K N 0.018 120.412 120.400 -0.008 0.000 2.026 399 K HA -0.248 4.072 4.320 0.000 0.000 0.208 399 K C 1.840 178.438 176.600 -0.002 0.000 1.048 399 K CA 2.068 58.349 56.287 -0.009 0.000 0.929 399 K CB -0.348 32.158 32.500 0.009 0.000 0.713 399 K HN 0.426 nan 8.250 nan 0.000 0.439 400 D N 0.645 121.048 120.400 0.006 0.000 2.116 400 D HA -0.161 4.479 4.640 0.000 0.000 0.193 400 D C 2.015 178.320 176.300 0.008 0.000 0.998 400 D CA 1.340 55.346 54.000 0.010 0.000 0.836 400 D CB -0.254 40.553 40.800 0.011 0.000 0.951 400 D HN 0.101 nan 8.370 nan 0.000 0.449 401 V N 0.894 120.806 119.914 -0.003 0.000 2.427 401 V HA -0.191 3.930 4.120 0.000 0.000 0.248 401 V C 2.463 178.549 176.094 -0.013 0.000 1.051 401 V CA 1.169 63.465 62.300 -0.006 0.000 1.048 401 V CB -0.355 31.460 31.823 -0.013 0.000 0.666 401 V HN 0.217 nan 8.190 nan 0.000 0.456 402 M N -0.746 118.828 119.600 -0.044 0.000 2.319 402 M HA -0.107 4.373 4.480 0.000 0.000 0.265 402 M C 2.017 178.345 176.300 0.048 0.000 1.068 402 M CA 1.504 56.754 55.300 -0.084 0.000 1.118 402 M CB -0.278 32.184 32.600 -0.231 0.000 1.395 402 M HN 0.406 nan 8.290 nan 0.000 0.435 403 E N -0.035 120.195 120.200 0.050 0.000 2.250 403 E HA -0.030 4.320 4.350 0.000 0.000 0.192 403 E C -0.469 176.168 176.600 0.063 0.000 0.986 403 E CA 0.469 56.916 56.400 0.079 0.000 0.849 403 E CB 0.416 30.149 29.700 0.055 0.000 0.797 403 E HN 0.398 nan 8.360 nan 0.000 0.482 404 D N 0.111 120.537 120.400 0.044 0.000 2.473 404 D HA 0.150 4.790 4.640 0.000 0.000 0.253 404 D C -0.120 176.200 176.300 0.032 0.000 1.233 404 D CA -0.330 53.691 54.000 0.035 0.000 0.908 404 D CB 1.458 42.272 40.800 0.024 0.000 1.170 404 D HN 0.015 nan 8.370 nan 0.000 0.558 405 G N 0.944 109.767 108.800 0.039 0.000 3.325 405 G HA2 0.416 4.376 3.960 0.000 0.000 0.242 405 G HA3 0.416 4.376 3.960 0.000 0.000 0.242 405 G C 0.167 175.081 174.900 0.022 0.000 1.120 405 G CA -0.186 44.934 45.100 0.034 0.000 1.778 405 G HN 0.507 nan 8.290 nan 0.000 0.610 406 A N -0.235 122.595 122.820 0.018 0.000 2.414 406 A HA 0.842 5.162 4.320 0.000 0.000 0.306 406 A C -0.357 177.234 177.584 0.011 0.000 1.054 406 A CA -0.400 51.645 52.037 0.014 0.000 0.724 406 A CB 2.025 21.033 19.000 0.013 0.000 1.267 406 A HN 1.147 nan 8.150 nan 0.000 0.418 407 V N -0.289 119.631 119.914 0.011 0.000 3.156 407 V HA 0.936 5.056 4.120 0.000 0.000 0.310 407 V C -0.889 175.212 176.094 0.012 0.000 1.234 407 V CA -0.910 61.397 62.300 0.010 0.000 1.065 407 V CB 1.619 33.447 31.823 0.009 0.000 1.088 407 V HN 0.909 nan 8.190 nan 0.000 0.451 408 L N 0.853 122.084 121.223 0.013 0.000 2.469 408 L HA 0.641 4.981 4.340 0.000 0.000 0.256 408 L C -2.727 174.155 176.870 0.019 0.000 1.006 408 L CA -1.787 53.063 54.840 0.017 0.000 0.832 408 L CB 3.381 45.450 42.059 0.018 0.000 1.421 408 L HN 0.564 nan 8.230 nan 0.000 0.410 409 P HA 0.240 nan 4.420 nan 0.000 0.274 409 P C -0.941 176.374 177.300 0.025 0.000 1.237 409 P CA -0.147 62.969 63.100 0.027 0.000 0.793 409 P CB 1.829 33.552 31.700 0.037 0.000 0.977 410 A N 1.294 124.126 122.820 0.021 0.000 3.804 410 A HA 0.639 4.959 4.320 0.000 0.000 0.174 410 A C 1.401 178.990 177.584 0.009 0.000 1.510 410 A CA 0.213 52.256 52.037 0.011 0.000 1.542 410 A CB -1.044 17.960 19.000 0.007 0.000 1.611 410 A HN 0.629 nan 8.150 nan 0.000 0.626 411 G N -1.800 106.997 108.800 -0.005 0.000 2.244 411 G HA2 0.144 4.104 3.960 0.000 0.000 0.274 411 G HA3 0.144 4.104 3.960 0.000 0.000 0.274 411 G C 1.690 176.581 174.900 -0.015 0.000 1.002 411 G CA 1.569 46.659 45.100 -0.016 0.000 0.740 411 G HN 2.570 nan 8.290 nan 0.000 0.516 412 G N -1.981 106.810 108.800 -0.015 0.000 2.157 412 G HA2 0.106 4.066 3.960 0.000 0.000 0.239 412 G HA3 0.106 4.066 3.960 0.000 0.000 0.239 412 G C 1.436 176.322 174.900 -0.024 0.000 0.982 412 G CA 1.205 46.289 45.100 -0.027 0.000 0.650 412 G HN 1.943 nan 8.290 nan 0.000 0.527 413 A N 0.803 123.634 122.820 0.018 0.000 1.873 413 A HA 0.287 4.608 4.320 0.000 0.000 0.215 413 A C 0.611 178.216 177.584 0.034 0.000 1.186 413 A CA 2.389 54.470 52.037 0.074 0.000 0.616 413 A CB -0.897 18.188 19.000 0.143 0.000 0.823 413 A HN 0.441 nan 8.150 nan 0.000 0.442 414 P HA -0.165 nan 4.420 nan 0.000 0.216 414 P C 1.157 178.443 177.300 -0.023 0.000 1.153 414 P CA 1.449 64.558 63.100 0.016 0.000 0.848 414 P CB -0.104 31.605 31.700 0.015 0.000 0.787 415 E N -0.096 120.080 120.200 -0.040 0.000 2.150 415 E HA -0.117 4.233 4.350 0.000 0.000 0.193 415 E C 2.108 178.652 176.600 -0.093 0.000 0.985 415 E CA 1.047 57.417 56.400 -0.051 0.000 0.814 415 E CB -1.268 28.401 29.700 -0.052 0.000 0.752 415 E HN 0.312 nan 8.360 nan 0.000 0.466 416 I N 1.431 121.904 120.570 -0.163 0.000 2.252 416 I HA -0.236 3.934 4.170 0.000 0.000 0.245 416 I C 2.672 178.585 176.117 -0.340 0.000 1.102 416 I CA 1.395 62.527 61.300 -0.280 0.000 1.385 416 I CB -0.156 37.581 38.000 -0.439 0.000 1.064 416 I HN 0.054 nan 8.210 nan 0.000 0.414 417 E N 1.421 121.424 120.200 -0.328 0.000 2.085 417 E HA -0.209 4.141 4.350 0.000 0.000 0.194 417 E C 2.121 178.701 176.600 -0.034 0.000 0.994 417 E CA 1.560 57.897 56.400 -0.105 0.000 0.801 417 E CB -0.302 29.451 29.700 0.089 0.000 0.743 417 E HN 0.413 nan 8.360 nan 0.000 0.453 418 L N -0.260 120.945 121.223 -0.029 0.000 2.056 418 L HA -0.117 4.223 4.340 0.000 0.000 0.207 418 L C 2.520 179.400 176.870 0.016 0.000 1.078 418 L CA 1.041 55.884 54.840 0.005 0.000 0.749 418 L CB -0.613 41.462 42.059 0.026 0.000 0.901 418 L HN 0.240 nan 8.230 nan 0.000 0.433 419 A N 0.541 123.357 122.820 -0.007 0.000 1.865 419 A HA -0.231 4.089 4.320 0.000 0.000 0.217 419 A C 2.200 179.791 177.584 0.013 0.000 1.191 419 A CA 1.817 53.858 52.037 0.007 0.000 0.623 419 A CB -0.772 18.212 19.000 -0.027 0.000 0.826 419 A HN 0.335 nan 8.150 nan 0.000 0.444 420 I N -0.910 119.654 120.570 -0.011 0.000 2.127 420 I HA -0.309 3.861 4.170 0.000 0.000 0.241 420 I C 2.865 179.003 176.117 0.035 0.000 1.075 420 I CA 1.681 62.988 61.300 0.012 0.000 1.334 420 I CB -0.369 37.641 38.000 0.017 0.000 1.040 420 I HN 0.298 nan 8.210 nan 0.000 0.405 421 R N 0.449 120.970 120.500 0.035 0.000 2.075 421 R HA -0.101 4.239 4.340 0.000 0.000 0.232 421 R C 2.317 178.657 176.300 0.067 0.000 1.126 421 R CA 1.239 57.365 56.100 0.043 0.000 0.963 421 R CB -0.462 29.853 30.300 0.024 0.000 0.858 421 R HN 0.372 nan 8.270 nan 0.000 0.435 422 L N 0.442 121.704 121.223 0.066 0.000 2.201 422 L HA -0.157 4.183 4.340 0.000 0.000 0.212 422 L C 1.992 178.937 176.870 0.126 0.000 1.105 422 L CA 1.070 55.975 54.840 0.110 0.000 0.775 422 L CB -0.366 41.745 42.059 0.086 0.000 0.913 422 L HN 0.161 nan 8.230 nan 0.000 0.440 423 D N -0.167 120.283 120.400 0.085 0.000 2.144 423 D HA -0.203 4.437 4.640 0.000 0.000 0.199 423 D C 2.122 178.459 176.300 0.062 0.000 0.984 423 D CA 1.020 55.060 54.000 0.065 0.000 0.834 423 D CB 0.261 41.089 40.800 0.047 0.000 0.955 423 D HN 0.121 nan 8.370 nan 0.000 0.465 424 E N -0.621 119.624 120.200 0.075 0.000 2.107 424 E HA -0.169 4.181 4.350 0.000 0.000 0.191 424 E C 1.854 178.514 176.600 0.099 0.000 0.982 424 E CA 0.489 56.932 56.400 0.071 0.000 0.809 424 E CB -0.558 29.183 29.700 0.069 0.000 0.756 424 E HN 0.492 nan 8.360 nan 0.000 0.459 425 Y N 1.603 121.899 120.300 -0.007 0.000 2.274 425 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 425 Y C 2.133 178.025 175.900 -0.013 0.000 1.145 425 Y CA 1.167 59.258 58.100 -0.016 0.000 1.203 425 Y CB -0.466 37.974 38.460 -0.032 0.000 0.984 425 Y HN -0.005 nan 8.280 nan 0.000 0.533 426 A N 0.384 123.146 122.820 -0.097 0.000 1.902 426 A HA -0.221 4.099 4.320 0.000 0.000 0.217 426 A C 2.257 179.747 177.584 -0.156 0.000 1.181 426 A CA 2.001 53.934 52.037 -0.173 0.000 0.623 426 A CB -0.581 18.395 19.000 -0.041 0.000 0.818 426 A HN 0.513 nan 8.150 nan 0.000 0.443 427 K N -0.151 120.201 120.400 -0.079 0.000 2.063 427 K HA -0.230 4.090 4.320 0.000 0.000 0.208 427 K C 2.259 178.812 176.600 -0.078 0.000 1.048 427 K CA 1.802 58.055 56.287 -0.056 0.000 0.928 427 K CB -0.221 32.269 32.500 -0.018 0.000 0.713 427 K HN 0.866 nan 8.250 nan 0.000 0.442 428 Q N 0.087 119.828 119.800 -0.097 0.000 2.435 428 Q HA -0.018 4.322 4.340 0.000 0.000 0.207 428 Q C 1.493 177.404 176.000 -0.148 0.000 0.956 428 Q CA 0.792 56.542 55.803 -0.087 0.000 0.917 428 Q CB 0.264 28.988 28.738 -0.024 0.000 0.997 428 Q HN 0.037 nan 8.270 nan 0.000 0.497 429 V N 0.438 120.199 119.914 -0.254 0.000 2.492 429 V HA 0.195 4.315 4.120 0.000 0.000 0.241 429 V C 1.238 177.247 176.094 -0.141 0.000 1.041 429 V CA 1.083 63.234 62.300 -0.248 0.000 1.057 429 V CB -0.362 31.220 31.823 -0.401 0.000 0.711 429 V HN 0.688 nan 8.190 nan 0.000 0.468 430 G N -0.483 108.242 108.800 -0.126 0.000 2.877 430 G HA2 0.301 4.261 3.960 0.000 0.000 0.279 430 G HA3 0.301 4.261 3.960 0.000 0.000 0.279 430 G C 0.519 175.384 174.900 -0.058 0.000 1.431 430 G CA -0.456 44.599 45.100 -0.075 0.000 0.883 430 G HN 1.753 nan 8.290 nan 0.000 0.547 431 G N -0.901 107.877 108.800 -0.037 0.000 2.692 431 G HA2 -0.133 3.827 3.960 0.000 0.000 0.248 431 G HA3 -0.133 3.827 3.960 0.000 0.000 0.248 431 G C 0.976 175.864 174.900 -0.020 0.000 1.340 431 G CA 0.995 46.079 45.100 -0.026 0.000 0.896 431 G HN 1.491 nan 8.290 nan 0.000 0.570 432 K N 0.025 120.417 120.400 -0.013 0.000 2.063 432 K HA -0.123 4.197 4.320 0.000 0.000 0.208 432 K C 2.410 179.010 176.600 -0.001 0.000 1.048 432 K CA 2.071 58.356 56.287 -0.004 0.000 0.928 432 K CB -0.181 32.319 32.500 -0.000 0.000 0.713 432 K HN 0.490 nan 8.250 nan 0.000 0.442 433 E N 0.640 120.834 120.200 -0.011 0.000 2.118 433 E HA -0.177 4.173 4.350 0.000 0.000 0.195 433 E C 1.855 178.451 176.600 -0.006 0.000 0.992 433 E CA 1.364 57.760 56.400 -0.006 0.000 0.804 433 E CB -0.292 29.392 29.700 -0.026 0.000 0.741 433 E HN 0.363 nan 8.360 nan 0.000 0.458 434 A N 0.179 122.980 122.820 -0.032 0.000 1.933 434 A HA -0.161 4.159 4.320 0.000 0.000 0.218 434 A C 1.949 179.540 177.584 0.011 0.000 1.175 434 A CA 1.116 53.130 52.037 -0.038 0.000 0.628 434 A CB -0.471 18.495 19.000 -0.056 0.000 0.814 434 A HN 0.173 nan 8.150 nan 0.000 0.444 435 L N -0.309 120.928 121.223 0.023 0.000 2.017 435 L HA -0.140 4.200 4.340 0.000 0.000 0.208 435 L C 2.987 179.915 176.870 0.095 0.000 1.073 435 L CA 1.979 56.847 54.840 0.046 0.000 0.745 435 L CB -1.080 40.998 42.059 0.033 0.000 0.894 435 L HN 0.375 nan 8.230 nan 0.000 0.432 436 A N -0.448 122.438 122.820 0.110 0.000 1.902 436 A HA -0.166 4.154 4.320 0.000 0.000 0.217 436 A C 2.336 180.128 177.584 0.347 0.000 1.181 436 A CA 1.762 53.933 52.037 0.224 0.000 0.623 436 A CB -0.778 18.311 19.000 0.149 0.000 0.818 436 A HN 0.385 nan 8.150 nan 0.000 0.443 437 I N -0.337 120.350 120.570 0.195 0.000 2.315 437 I HA -0.249 3.921 4.170 0.000 0.000 0.248 437 I C 2.417 178.631 176.117 0.163 0.000 1.117 437 I CA 1.506 62.895 61.300 0.149 0.000 1.404 437 I CB -0.434 37.590 38.000 0.039 0.000 1.071 437 I HN 0.427 nan 8.210 nan 0.000 0.419 438 E N 0.744 121.019 120.200 0.126 0.000 2.106 438 E HA -0.182 4.169 4.350 0.000 0.000 0.192 438 E C 1.795 178.476 176.600 0.134 0.000 0.984 438 E CA 1.124 57.589 56.400 0.108 0.000 0.806 438 E CB -0.250 29.492 29.700 0.070 0.000 0.750 438 E HN 0.587 nan 8.360 nan 0.000 0.458 439 N N 0.146 118.954 118.700 0.180 0.000 2.188 439 N HA -0.119 4.621 4.740 0.000 0.000 0.184 439 N C 1.749 177.354 175.510 0.159 0.000 1.018 439 N CA 0.481 53.638 53.050 0.178 0.000 0.858 439 N CB -0.116 38.510 38.487 0.233 0.000 0.989 439 N HN 0.063 nan 8.380 nan 0.000 0.426 440 F N 2.229 122.178 119.950 -0.002 0.000 2.046 440 F HA -0.205 4.322 4.527 0.000 0.000 0.297 440 F C 2.481 178.200 175.800 -0.135 0.000 1.123 440 F CA 1.542 59.382 58.000 -0.267 0.000 1.199 440 F CB -0.237 38.540 39.000 -0.373 0.000 0.972 440 F HN -0.045 nan 8.300 nan 0.000 0.474 441 A N -0.243 122.759 122.820 0.304 0.000 1.892 441 A HA -0.320 4.000 4.320 0.000 0.000 0.218 441 A C 1.834 179.453 177.584 0.058 0.000 1.188 441 A CA 2.300 54.447 52.037 0.183 0.000 0.631 441 A CB -1.374 17.707 19.000 0.136 0.000 0.822 441 A HN 0.580 nan 8.150 nan 0.000 0.447 442 D N -0.527 119.900 120.400 0.044 0.000 2.117 442 D HA -0.039 4.601 4.640 0.000 0.000 0.197 442 D C 2.030 178.309 176.300 -0.035 0.000 0.987 442 D CA 1.616 55.620 54.000 0.008 0.000 0.829 442 D CB -0.206 40.607 40.800 0.022 0.000 0.961 442 D HN 0.366 nan 8.370 nan 0.000 0.460 443 A N 0.326 123.102 122.820 -0.073 0.000 1.917 443 A HA -0.158 4.163 4.320 0.000 0.000 0.219 443 A C 2.330 179.823 177.584 -0.151 0.000 1.182 443 A CA 1.266 53.221 52.037 -0.138 0.000 0.633 443 A CB -1.013 17.832 19.000 -0.258 0.000 0.819 443 A HN 0.412 nan 8.150 nan 0.000 0.448 444 L N -0.983 120.148 121.223 -0.154 0.000 2.349 444 L HA -0.187 4.153 4.340 0.000 0.000 0.220 444 L C 2.066 178.886 176.870 -0.084 0.000 1.130 444 L CA 1.288 56.055 54.840 -0.122 0.000 0.791 444 L CB -0.430 41.589 42.059 -0.067 0.000 0.918 444 L HN 0.388 nan 8.230 nan 0.000 0.444 445 K N 0.222 120.579 120.400 -0.071 0.000 2.504 445 K HA -0.065 4.256 4.320 0.000 0.000 0.195 445 K C 1.744 178.308 176.600 -0.059 0.000 1.036 445 K CA 0.594 56.844 56.287 -0.060 0.000 0.984 445 K CB -0.041 32.430 32.500 -0.047 0.000 0.788 445 K HN 0.327 nan 8.250 nan 0.000 0.488 446 I N -0.786 119.744 120.570 -0.067 0.000 2.614 446 I HA -0.182 3.988 4.170 0.000 0.000 0.258 446 I C 1.531 177.614 176.117 -0.058 0.000 1.189 446 I CA 1.097 62.361 61.300 -0.060 0.000 1.462 446 I CB -0.458 37.504 38.000 -0.064 0.000 1.092 446 I HN -0.068 nan 8.210 nan 0.000 0.442 447 I N 1.109 121.642 120.570 -0.061 0.000 2.142 447 I HA -0.107 4.063 4.170 0.000 0.000 0.240 447 I C -0.146 175.939 176.117 -0.053 0.000 1.078 447 I CA 1.811 63.078 61.300 -0.056 0.000 1.343 447 I CB -2.009 35.958 38.000 -0.054 0.000 1.046 447 I HN 0.157 nan 8.210 nan 0.000 0.405 448 P HA -0.193 nan 4.420 nan 0.000 0.216 448 P C 1.638 178.910 177.300 -0.047 0.000 1.153 448 P CA 1.489 64.560 63.100 -0.049 0.000 0.848 448 P CB -0.038 31.632 31.700 -0.051 0.000 0.787 449 K N -0.198 120.174 120.400 -0.046 0.000 2.026 449 K HA -0.136 4.184 4.320 0.000 0.000 0.208 449 K C 1.921 178.495 176.600 -0.043 0.000 1.048 449 K CA 2.284 58.547 56.287 -0.041 0.000 0.929 449 K CB -0.671 31.805 32.500 -0.039 0.000 0.713 449 K HN 0.178 nan 8.250 nan 0.000 0.439 450 T N -0.778 113.748 114.554 -0.046 0.000 2.951 450 T HA -0.024 4.326 4.350 0.000 0.000 0.268 450 T C 2.009 176.677 174.700 -0.053 0.000 1.073 450 T CA 0.641 62.713 62.100 -0.047 0.000 1.134 450 T CB -0.206 68.634 68.868 -0.046 0.000 0.884 450 T HN 0.162 nan 8.240 nan 0.000 0.479 451 L N 0.745 121.932 121.223 -0.059 0.000 2.056 451 L HA 0.061 4.402 4.340 0.000 0.000 0.207 451 L C 3.323 180.146 176.870 -0.079 0.000 1.078 451 L CA 1.307 56.102 54.840 -0.075 0.000 0.749 451 L CB -0.732 41.281 42.059 -0.076 0.000 0.901 451 L HN 0.400 nan 8.230 nan 0.000 0.433 452 A N -0.293 122.489 122.820 -0.063 0.000 1.873 452 A HA -0.253 4.067 4.320 0.000 0.000 0.215 452 A C 2.224 179.777 177.584 -0.050 0.000 1.186 452 A CA 1.739 53.742 52.037 -0.057 0.000 0.616 452 A CB -0.543 18.432 19.000 -0.042 0.000 0.823 452 A HN 0.442 nan 8.150 nan 0.000 0.442 453 E N 0.008 120.181 120.200 -0.044 0.000 2.058 453 E HA -0.257 4.093 4.350 0.000 0.000 0.194 453 E C 1.615 178.192 176.600 -0.040 0.000 0.997 453 E CA 1.544 57.922 56.400 -0.037 0.000 0.801 453 E CB -0.164 29.515 29.700 -0.035 0.000 0.746 453 E HN 0.545 nan 8.360 nan 0.000 0.450 454 N N 0.061 118.732 118.700 -0.048 0.000 2.364 454 N HA -0.125 4.615 4.740 0.000 0.000 0.183 454 N C 1.254 176.733 175.510 -0.052 0.000 1.022 454 N CA 1.138 54.159 53.050 -0.048 0.000 0.883 454 N CB -0.226 38.228 38.487 -0.055 0.000 0.965 454 N HN 0.246 nan 8.380 nan 0.000 0.438 455 A N -0.393 122.388 122.820 -0.064 0.000 2.123 455 A HA 0.391 4.711 4.320 0.000 0.000 0.214 455 A C 1.476 179.039 177.584 -0.035 0.000 1.152 455 A CA 0.881 52.879 52.037 -0.065 0.000 0.728 455 A CB -0.241 18.702 19.000 -0.096 0.000 0.814 455 A HN 0.288 nan 8.150 nan 0.000 0.464 456 G N -1.108 107.673 108.800 -0.031 0.000 2.132 456 G HA2 -0.183 3.777 3.960 0.000 0.000 0.228 456 G HA3 -0.183 3.777 3.960 0.000 0.000 0.228 456 G C 0.022 174.912 174.900 -0.018 0.000 1.000 456 G CA 0.299 45.387 45.100 -0.020 0.000 0.693 456 G HN 0.428 nan 8.290 nan 0.000 0.515 457 L N -0.192 121.017 121.223 -0.023 0.000 2.431 457 L HA 0.536 4.876 4.340 0.000 0.000 0.260 457 L C 0.548 177.408 176.870 -0.017 0.000 1.098 457 L CA -1.006 53.822 54.840 -0.019 0.000 0.800 457 L CB 0.562 42.606 42.059 -0.025 0.000 1.210 457 L HN 0.107 nan 8.230 nan 0.000 0.465 458 D N 0.122 120.514 120.400 -0.013 0.000 2.352 458 D HA 0.036 4.676 4.640 0.000 0.000 0.245 458 D C 0.900 177.191 176.300 -0.014 0.000 1.224 458 D CA 0.020 54.013 54.000 -0.012 0.000 0.879 458 D CB 1.284 42.079 40.800 -0.008 0.000 1.057 458 D HN 0.462 nan 8.370 nan 0.000 0.491 459 T N 2.783 117.327 114.554 -0.017 0.000 2.653 459 T HA -0.149 4.201 4.350 0.000 0.000 0.268 459 T C 1.943 176.634 174.700 -0.016 0.000 1.035 459 T CA 1.482 63.571 62.100 -0.019 0.000 1.154 459 T CB 0.027 68.882 68.868 -0.021 0.000 0.862 459 T HN 0.355 nan 8.240 nan 0.000 0.441 460 V N 1.292 121.199 119.914 -0.013 0.000 2.427 460 V HA -0.146 3.974 4.120 0.000 0.000 0.248 460 V C 2.403 178.493 176.094 -0.008 0.000 1.051 460 V CA 1.664 63.958 62.300 -0.010 0.000 1.048 460 V CB -0.584 31.234 31.823 -0.008 0.000 0.666 460 V HN 0.576 nan 8.190 nan 0.000 0.456 461 E N -0.575 119.620 120.200 -0.007 0.000 2.072 461 E HA -0.148 4.202 4.350 0.000 0.000 0.190 461 E C 2.313 178.911 176.600 -0.004 0.000 0.982 461 E CA 1.072 57.469 56.400 -0.004 0.000 0.803 461 E CB -0.207 29.491 29.700 -0.003 0.000 0.755 461 E HN 0.366 nan 8.360 nan 0.000 0.453 462 M N 0.660 120.255 119.600 -0.008 0.000 2.149 462 M HA -0.136 4.344 4.480 0.000 0.000 0.261 462 M C 2.278 178.573 176.300 -0.008 0.000 1.064 462 M CA 1.062 56.356 55.300 -0.009 0.000 1.102 462 M CB -0.630 31.960 32.600 -0.016 0.000 1.369 462 M HN 0.160 nan 8.290 nan 0.000 0.408 463 L N -0.550 120.666 121.223 -0.012 0.000 2.046 463 L HA -0.146 4.194 4.340 0.000 0.000 0.208 463 L C 2.532 179.399 176.870 -0.006 0.000 1.077 463 L CA 1.298 56.129 54.840 -0.014 0.000 0.747 463 L CB -1.349 40.699 42.059 -0.018 0.000 0.896 463 L HN 0.128 nan 8.230 nan 0.000 0.432 464 V N -0.155 119.758 119.914 -0.002 0.000 2.295 464 V HA -0.275 3.845 4.120 0.000 0.000 0.246 464 V C 2.509 178.609 176.094 0.010 0.000 1.049 464 V CA 1.545 63.847 62.300 0.003 0.000 1.024 464 V CB -0.531 31.294 31.823 0.003 0.000 0.648 464 V HN 0.422 nan 8.190 nan 0.000 0.447 465 K N -0.076 120.329 120.400 0.009 0.000 2.057 465 K HA -0.106 4.214 4.320 0.000 0.000 0.206 465 K C 2.066 178.681 176.600 0.025 0.000 1.050 465 K CA 1.441 57.736 56.287 0.015 0.000 0.935 465 K CB -0.393 32.114 32.500 0.011 0.000 0.715 465 K HN 0.369 nan 8.250 nan 0.000 0.439 466 V N 2.008 121.935 119.914 0.022 0.000 2.270 466 V HA -0.246 3.874 4.120 0.000 0.000 0.245 466 V C 2.278 178.411 176.094 0.064 0.000 1.043 466 V CA 1.427 63.750 62.300 0.039 0.000 1.014 466 V CB -0.476 31.358 31.823 0.018 0.000 0.645 466 V HN 0.257 nan 8.190 nan 0.000 0.447 467 I N 0.464 121.052 120.570 0.031 0.000 2.208 467 I HA -0.228 3.942 4.170 0.000 0.000 0.245 467 I C 2.746 178.909 176.117 0.076 0.000 1.097 467 I CA 2.116 63.435 61.300 0.033 0.000 1.363 467 I CB -1.204 36.796 38.000 -0.000 0.000 1.051 467 I HN 0.444 nan 8.210 nan 0.000 0.413 468 S N 0.705 116.437 115.700 0.052 0.000 2.354 468 S HA -0.278 4.192 4.470 0.000 0.000 0.219 468 S C 2.036 176.670 174.600 0.057 0.000 1.035 468 S CA 2.092 60.320 58.200 0.047 0.000 1.037 468 S CB -0.227 62.990 63.200 0.029 0.000 0.956 468 S HN 0.442 nan 8.310 nan 0.000 0.428 469 E N -0.209 120.024 120.200 0.055 0.000 2.097 469 E HA -0.241 4.109 4.350 0.000 0.000 0.196 469 E C 1.877 178.506 176.600 0.049 0.000 1.000 469 E CA 1.928 58.353 56.400 0.043 0.000 0.804 469 E CB -0.447 29.276 29.700 0.039 0.000 0.740 469 E HN 0.805 nan 8.360 nan 0.000 0.454 470 H N -0.115 118.956 119.070 0.002 0.000 2.353 470 H HA 0.006 4.562 4.556 0.000 0.000 0.300 470 H C 1.731 177.061 175.328 0.004 0.000 1.090 470 H CA 1.952 58.002 56.048 0.003 0.000 1.327 470 H CB 0.209 29.972 29.762 0.002 0.000 1.383 470 H HN 0.025 nan 8.280 nan 0.000 0.508 471 K N -0.279 120.211 120.400 0.150 0.000 2.147 471 K HA -0.115 4.206 4.320 0.000 0.000 0.205 471 K C 1.651 178.265 176.600 0.024 0.000 1.049 471 K CA 1.338 57.679 56.287 0.091 0.000 0.936 471 K CB 0.107 32.652 32.500 0.075 0.000 0.722 471 K HN 0.424 nan 8.250 nan 0.000 0.446 472 N N 0.410 119.116 118.700 0.010 0.000 2.305 472 N HA -0.035 4.705 4.740 0.000 0.000 0.179 472 N C 1.564 177.054 175.510 -0.033 0.000 1.019 472 N CA 0.984 54.029 53.050 -0.007 0.000 0.869 472 N CB 0.073 38.560 38.487 0.000 0.000 1.000 472 N HN 0.171 nan 8.380 nan 0.000 0.431 473 R N -0.084 120.380 120.500 -0.061 0.000 2.206 473 R HA 0.306 4.646 4.340 0.000 0.000 0.198 473 R C 0.778 176.997 176.300 -0.134 0.000 0.986 473 R CA 0.547 56.598 56.100 -0.081 0.000 1.029 473 R CB 0.574 30.833 30.300 -0.068 0.000 0.966 473 R HN 0.187 nan 8.270 nan 0.000 0.487 474 G N 0.217 108.871 108.800 -0.243 0.000 2.384 474 G HA2 -0.195 3.766 3.960 0.000 0.000 0.668 474 G HA3 -0.195 3.766 3.960 0.000 0.000 0.668 474 G C 0.028 174.594 174.900 -0.557 0.000 1.280 474 G CA -0.426 44.494 45.100 -0.299 0.000 0.992 474 G HN 0.038 nan 8.290 nan 0.000 0.512 475 L N 1.006 122.051 121.223 -0.297 0.000 2.054 475 L HA -0.012 4.328 4.340 0.000 0.000 0.220 475 L C 2.826 179.659 176.870 -0.062 0.000 1.081 475 L CA 3.893 58.658 54.840 -0.125 0.000 0.780 475 L CB -0.878 41.176 42.059 -0.008 0.000 0.893 475 L HN 1.515 nan 8.230 nan 0.000 0.438 476 G N -0.467 108.282 108.800 -0.084 0.000 2.625 476 G HA2 -0.050 3.910 3.960 0.000 0.000 0.214 476 G HA3 -0.050 3.910 3.960 0.000 0.000 0.214 476 G C 0.790 175.690 174.900 -0.000 0.000 1.132 476 G CA 0.056 45.143 45.100 -0.022 0.000 0.782 476 G HN 0.311 nan 8.290 nan 0.000 0.538 477 I N 1.847 122.387 120.570 -0.050 0.000 2.436 477 I HA 0.385 4.555 4.170 0.000 0.000 0.289 477 I C 0.928 177.166 176.117 0.203 0.000 1.083 477 I CA -0.268 61.066 61.300 0.057 0.000 1.372 477 I CB 0.102 38.108 38.000 0.010 0.000 1.408 477 I HN 0.012 nan 8.210 nan 0.000 0.516 478 G N 6.228 115.089 108.800 0.101 0.000 3.022 478 G HA2 0.714 4.674 3.960 0.000 0.000 0.284 478 G HA3 0.714 4.674 3.960 0.000 0.000 0.284 478 G C -1.075 173.845 174.900 0.034 0.000 1.375 478 G CA -0.632 44.510 45.100 0.070 0.000 0.902 478 G HN 0.294 nan 8.290 nan 0.000 0.538 479 I N 0.899 121.471 120.570 0.004 0.000 2.342 479 I HA 0.246 4.416 4.170 0.000 0.000 0.291 479 I C -0.523 175.576 176.117 -0.030 0.000 1.010 479 I CA -0.582 60.709 61.300 -0.014 0.000 1.308 479 I CB 1.733 39.712 38.000 -0.035 0.000 1.400 479 I HN 0.248 nan 8.210 nan 0.000 0.488 480 D N 5.889 126.278 120.400 -0.019 0.000 2.468 480 D HA 0.118 4.758 4.640 0.000 0.000 0.218 480 D C 1.205 177.466 176.300 -0.065 0.000 1.155 480 D CA -0.308 53.682 54.000 -0.016 0.000 0.924 480 D CB 1.026 41.845 40.800 0.032 0.000 1.029 480 D HN 0.381 nan 8.370 nan 0.000 0.515 481 V N 2.181 121.982 119.914 -0.189 0.000 2.380 481 V HA -0.227 3.893 4.120 0.000 0.000 0.251 481 V C 1.785 177.717 176.094 -0.270 0.000 1.063 481 V CA 1.239 63.363 62.300 -0.293 0.000 1.055 481 V CB -1.099 30.434 31.823 -0.483 0.000 0.657 481 V HN 0.280 nan 8.190 nan 0.000 0.455 482 F N 1.055 121.003 119.950 -0.004 0.000 2.149 482 F HA 0.135 4.662 4.527 0.000 0.000 0.294 482 F C 2.513 178.311 175.800 -0.004 0.000 1.095 482 F CA 1.724 59.721 58.000 -0.005 0.000 1.276 482 F CB -0.744 38.253 39.000 -0.006 0.000 1.023 482 F HN 0.218 nan 8.300 nan 0.000 0.480 483 E N -0.012 120.294 120.200 0.177 0.000 2.358 483 E HA 0.121 4.471 4.350 0.000 0.000 0.195 483 E C 1.468 178.100 176.600 0.054 0.000 1.010 483 E CA 0.709 57.169 56.400 0.100 0.000 0.856 483 E CB -0.349 29.398 29.700 0.079 0.000 0.795 483 E HN 0.315 nan 8.360 nan 0.000 0.504 484 G N 1.070 109.889 108.800 0.032 0.000 2.225 484 G HA2 -0.318 3.642 3.960 0.000 0.000 0.264 484 G HA3 -0.318 3.642 3.960 0.000 0.000 0.264 484 G C -0.162 174.741 174.900 0.006 0.000 1.060 484 G CA 0.843 45.948 45.100 0.008 0.000 0.833 484 G HN 0.448 nan 8.290 nan 0.000 0.498 485 K N -2.418 117.987 120.400 0.008 0.000 2.617 485 K HA 0.667 4.987 4.320 0.000 0.000 0.293 485 K C -3.490 173.116 176.600 0.011 0.000 1.034 485 K CA -2.163 54.130 56.287 0.009 0.000 0.884 485 K CB 1.074 33.583 32.500 0.014 0.000 1.541 485 K HN -0.057 nan 8.250 nan 0.000 0.409 486 P HA 0.263 nan 4.420 nan 0.000 0.272 486 P C -1.301 176.012 177.300 0.022 0.000 1.223 486 P CA -0.158 62.954 63.100 0.021 0.000 0.784 486 P CB 1.031 32.747 31.700 0.027 0.000 0.923 487 A N 1.005 123.840 122.820 0.025 0.000 2.610 487 A HA 0.422 4.743 4.320 0.000 0.000 0.291 487 A C -1.350 176.247 177.584 0.021 0.000 1.086 487 A CA -0.465 51.585 52.037 0.022 0.000 0.677 487 A CB 1.002 20.019 19.000 0.028 0.000 1.278 487 A HN 0.441 nan 8.150 nan 0.000 0.414 488 D N 2.311 122.719 120.400 0.013 0.000 2.422 488 D HA 0.209 4.849 4.640 0.000 0.000 0.227 488 D C 1.095 177.404 176.300 0.015 0.000 1.190 488 D CA -0.400 53.604 54.000 0.006 0.000 0.905 488 D CB 0.443 41.241 40.800 -0.003 0.000 1.034 488 D HN 0.373 nan 8.370 nan 0.000 0.507 489 M N 3.032 122.645 119.600 0.021 0.000 2.106 489 M HA -0.206 4.274 4.480 0.000 0.000 0.259 489 M C 1.715 178.027 176.300 0.020 0.000 1.068 489 M CA 0.910 56.225 55.300 0.025 0.000 1.100 489 M CB -0.691 31.926 32.600 0.029 0.000 1.351 489 M HN 0.387 nan 8.290 nan 0.000 0.404 490 L N 0.512 121.743 121.223 0.014 0.000 2.042 490 L HA -0.187 4.153 4.340 0.000 0.000 0.210 490 L C 2.378 179.254 176.870 0.010 0.000 1.076 490 L CA 1.797 56.643 54.840 0.010 0.000 0.749 490 L CB -1.178 40.883 42.059 0.003 0.000 0.893 490 L HN 0.411 nan 8.230 nan 0.000 0.432 491 E N -0.947 119.258 120.200 0.008 0.000 2.152 491 E HA -0.150 4.200 4.350 0.000 0.000 0.192 491 E C 1.830 178.439 176.600 0.014 0.000 0.983 491 E CA 0.477 56.882 56.400 0.009 0.000 0.818 491 E CB -0.009 29.695 29.700 0.006 0.000 0.758 491 E HN 0.364 nan 8.360 nan 0.000 0.467 492 K N -0.231 120.181 120.400 0.020 0.000 2.432 492 K HA -0.002 4.318 4.320 0.000 0.000 0.196 492 K C 1.273 177.890 176.600 0.027 0.000 1.038 492 K CA 0.817 57.120 56.287 0.028 0.000 0.986 492 K CB 0.432 32.956 32.500 0.040 0.000 0.782 492 K HN 0.300 nan 8.250 nan 0.000 0.485 493 G N 1.760 110.574 108.800 0.022 0.000 2.136 493 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 493 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 493 G C 0.058 174.973 174.900 0.025 0.000 0.989 493 G CA -0.265 44.848 45.100 0.021 0.000 0.682 493 G HN 0.176 nan 8.290 nan 0.000 0.522 494 I N 2.163 122.750 120.570 0.030 0.000 2.260 494 I HA 0.418 4.588 4.170 0.000 0.000 0.297 494 I C 1.013 177.145 176.117 0.024 0.000 1.143 494 I CA -0.451 60.868 61.300 0.032 0.000 1.271 494 I CB -0.838 37.184 38.000 0.037 0.000 1.461 494 I HN 0.398 nan 8.210 nan 0.000 0.530 495 I N 3.743 124.325 120.570 0.020 0.000 3.145 495 I HA 0.790 4.960 4.170 0.000 0.000 0.313 495 I C -0.614 175.512 176.117 0.014 0.000 1.122 495 I CA -0.782 60.527 61.300 0.017 0.000 0.987 495 I CB 2.661 40.670 38.000 0.014 0.000 1.236 495 I HN 0.461 nan 8.210 nan 0.000 0.453 496 E N 1.782 121.990 120.200 0.012 0.000 2.433 496 E HA 0.619 4.969 4.350 0.000 0.000 0.278 496 E C -3.112 173.494 176.600 0.009 0.000 0.976 496 E CA -2.259 54.147 56.400 0.010 0.000 0.793 496 E CB 2.014 31.718 29.700 0.008 0.000 1.311 496 E HN 0.269 nan 8.360 nan 0.000 0.460 497 P HA -0.012 nan 4.420 nan 0.000 0.269 497 P C 0.561 177.866 177.300 0.009 0.000 1.215 497 P CA -0.354 62.751 63.100 0.008 0.000 0.780 497 P CB 0.631 32.336 31.700 0.008 0.000 0.898 498 L N 2.349 123.577 121.223 0.010 0.000 2.093 498 L HA -0.149 4.191 4.340 0.000 0.000 0.208 498 L C 2.259 179.134 176.870 0.009 0.000 1.085 498 L CA 1.629 56.475 54.840 0.009 0.000 0.755 498 L CB -0.295 41.770 42.059 0.010 0.000 0.904 498 L HN 0.432 nan 8.230 nan 0.000 0.435 499 R N -0.716 119.790 120.500 0.010 0.000 2.127 499 R HA -0.159 4.181 4.340 0.000 0.000 0.238 499 R C 2.098 178.403 176.300 0.008 0.000 1.134 499 R CA 1.523 57.629 56.100 0.010 0.000 0.975 499 R CB -0.115 30.192 30.300 0.011 0.000 0.865 499 R HN 0.279 nan 8.270 nan 0.000 0.447 500 V N 1.311 121.229 119.914 0.007 0.000 2.255 500 V HA -0.287 3.833 4.120 0.000 0.000 0.247 500 V C 2.392 178.488 176.094 0.004 0.000 1.051 500 V CA 1.752 64.055 62.300 0.004 0.000 1.018 500 V CB -0.400 31.425 31.823 0.003 0.000 0.641 500 V HN 0.257 nan 8.190 nan 0.000 0.445 501 K N 0.276 120.679 120.400 0.005 0.000 2.057 501 K HA -0.142 4.179 4.320 0.000 0.000 0.207 501 K C 2.139 178.745 176.600 0.010 0.000 1.049 501 K CA 1.426 57.716 56.287 0.005 0.000 0.931 501 K CB -0.438 32.066 32.500 0.007 0.000 0.714 501 K HN 0.467 nan 8.250 nan 0.000 0.440 502 K N 0.566 120.972 120.400 0.011 0.000 2.009 502 K HA -0.222 4.098 4.320 0.000 0.000 0.210 502 K C 2.285 178.894 176.600 0.016 0.000 1.049 502 K CA 1.625 57.920 56.287 0.013 0.000 0.929 502 K CB -0.126 32.380 32.500 0.010 0.000 0.714 502 K HN -0.007 nan 8.250 nan 0.000 0.440 503 Q N 0.707 120.515 119.800 0.012 0.000 2.119 503 Q HA -0.071 4.270 4.340 0.000 0.000 0.201 503 Q C 1.829 177.836 176.000 0.012 0.000 0.972 503 Q CA 1.758 57.569 55.803 0.013 0.000 0.847 503 Q CB -0.259 28.485 28.738 0.010 0.000 0.903 503 Q HN 0.332 nan 8.270 nan 0.000 0.433 504 A N 0.132 122.956 122.820 0.007 0.000 1.908 504 A HA -0.162 4.158 4.320 0.000 0.000 0.218 504 A C 2.088 179.673 177.584 0.003 0.000 1.181 504 A CA 1.640 53.676 52.037 -0.001 0.000 0.627 504 A CB -0.732 18.262 19.000 -0.009 0.000 0.818 504 A HN 0.466 nan 8.150 nan 0.000 0.445 505 I N -0.806 119.775 120.570 0.019 0.000 2.286 505 I HA -0.232 3.938 4.170 0.000 0.000 0.245 505 I C 2.459 178.616 176.117 0.066 0.000 1.104 505 I CA 1.433 62.764 61.300 0.051 0.000 1.397 505 I CB -0.357 37.699 38.000 0.093 0.000 1.072 505 I HN 0.259 nan 8.210 nan 0.000 0.417 506 K N 0.671 121.100 120.400 0.050 0.000 2.009 506 K HA -0.154 4.166 4.320 0.000 0.000 0.210 506 K C 2.373 179.000 176.600 0.045 0.000 1.049 506 K CA 1.922 58.239 56.287 0.049 0.000 0.929 506 K CB -0.235 32.285 32.500 0.033 0.000 0.714 506 K HN 0.147 nan 8.250 nan 0.000 0.440 507 S N 0.530 116.248 115.700 0.030 0.000 2.355 507 S HA -0.116 4.355 4.470 0.000 0.000 0.222 507 S C 2.100 176.713 174.600 0.022 0.000 1.031 507 S CA 1.138 59.352 58.200 0.024 0.000 0.993 507 S CB -0.219 62.989 63.200 0.013 0.000 0.859 507 S HN 0.441 nan 8.310 nan 0.000 0.453 508 A N 1.819 124.643 122.820 0.008 0.000 1.908 508 A HA -0.137 4.184 4.320 0.000 0.000 0.218 508 A C 2.379 179.966 177.584 0.005 0.000 1.181 508 A CA 2.192 54.219 52.037 -0.016 0.000 0.627 508 A CB -0.979 17.983 19.000 -0.062 0.000 0.818 508 A HN 0.631 nan 8.150 nan 0.000 0.445 509 S N -0.085 115.645 115.700 0.050 0.000 2.357 509 S HA -0.132 4.338 4.470 0.000 0.000 0.221 509 S C 1.661 176.346 174.600 0.140 0.000 1.031 509 S CA 1.143 59.424 58.200 0.134 0.000 0.982 509 S CB -0.589 62.773 63.200 0.271 0.000 0.853 509 S HN 0.648 nan 8.310 nan 0.000 0.458 510 E N 1.958 122.219 120.200 0.101 0.000 2.153 510 E HA -0.062 4.288 4.350 0.000 0.000 0.194 510 E C 2.348 178.993 176.600 0.075 0.000 0.988 510 E CA 1.056 57.508 56.400 0.086 0.000 0.811 510 E CB -0.378 29.358 29.700 0.061 0.000 0.746 510 E HN 0.730 nan 8.360 nan 0.000 0.466 511 A N 1.714 124.571 122.820 0.062 0.000 1.872 511 A HA 0.043 4.364 4.320 0.000 0.000 0.214 511 A C 2.451 180.073 177.584 0.064 0.000 1.187 511 A CA 1.358 53.425 52.037 0.050 0.000 0.614 511 A CB -0.512 18.507 19.000 0.032 0.000 0.826 511 A HN 0.264 nan 8.150 nan 0.000 0.442 512 A N 0.147 123.017 122.820 0.083 0.000 1.883 512 A HA -0.125 4.195 4.320 0.000 0.000 0.217 512 A C 2.114 179.779 177.584 0.136 0.000 1.186 512 A CA 1.631 53.737 52.037 0.116 0.000 0.624 512 A CB -0.687 18.412 19.000 0.164 0.000 0.822 512 A HN 0.493 nan 8.150 nan 0.000 0.444 513 I N -0.928 119.742 120.570 0.166 0.000 2.226 513 I HA -0.309 3.861 4.170 0.000 0.000 0.245 513 I C 2.728 178.891 176.117 0.077 0.000 1.100 513 I CA 1.924 63.304 61.300 0.134 0.000 1.374 513 I CB -0.267 37.824 38.000 0.150 0.000 1.057 513 I HN 0.514 nan 8.210 nan 0.000 0.413 514 M N 0.670 120.311 119.600 0.069 0.000 2.086 514 M HA -0.230 4.250 4.480 0.000 0.000 0.261 514 M C 2.253 178.576 176.300 0.039 0.000 1.067 514 M CA 1.948 57.277 55.300 0.049 0.000 1.116 514 M CB 0.011 32.637 32.600 0.044 0.000 1.348 514 M HN 0.091 nan 8.290 nan 0.000 0.407 515 I N 0.547 121.141 120.570 0.040 0.000 2.286 515 I HA -0.243 3.927 4.170 0.000 0.000 0.248 515 I C 2.244 178.373 176.117 0.020 0.000 1.115 515 I CA 1.088 62.406 61.300 0.030 0.000 1.392 515 I CB -1.336 36.681 38.000 0.030 0.000 1.065 515 I HN 0.373 nan 8.210 nan 0.000 0.418 516 L N 0.736 121.971 121.223 0.019 0.000 2.265 516 L HA -0.120 4.220 4.340 0.000 0.000 0.215 516 L C 2.383 179.250 176.870 -0.006 0.000 1.117 516 L CA 1.561 56.397 54.840 -0.006 0.000 0.782 516 L CB -0.775 41.267 42.059 -0.028 0.000 0.914 516 L HN 0.219 nan 8.230 nan 0.000 0.441 517 R N -1.128 119.380 120.500 0.013 0.000 2.310 517 R HA 0.138 4.478 4.340 0.000 0.000 0.202 517 R C -0.070 176.239 176.300 0.015 0.000 0.933 517 R CA -0.147 55.964 56.100 0.018 0.000 1.054 517 R CB 0.296 30.615 30.300 0.031 0.000 0.985 517 R HN 0.115 nan 8.270 nan 0.000 0.489 518 I N 3.090 123.667 120.570 0.012 0.000 2.337 518 I HA -0.014 4.156 4.170 0.000 0.000 0.291 518 I C 0.650 176.773 176.117 0.010 0.000 1.046 518 I CA -0.033 61.276 61.300 0.015 0.000 1.324 518 I CB 0.973 38.985 38.000 0.020 0.000 1.409 518 I HN 0.156 nan 8.210 nan 0.000 0.494 519 D N 3.382 123.789 120.400 0.012 0.000 2.513 519 D HA 0.129 4.769 4.640 0.000 0.000 0.222 519 D C -0.191 176.126 176.300 0.028 0.000 1.210 519 D CA -0.083 53.922 54.000 0.009 0.000 0.825 519 D CB 0.758 41.551 40.800 -0.011 0.000 1.037 519 D HN 0.355 nan 8.370 nan 0.000 0.506 520 D N 0.123 120.545 120.400 0.037 0.000 2.966 520 D HA 0.284 4.925 4.640 0.000 0.000 0.222 520 D C -1.538 174.798 176.300 0.060 0.000 1.292 520 D CA -0.487 53.544 54.000 0.051 0.000 0.907 520 D CB 2.423 43.242 40.800 0.033 0.000 1.621 520 D HN -0.203 nan 8.370 nan 0.000 0.557 521 V N 4.843 124.816 119.914 0.099 0.000 2.444 521 V HA 0.534 4.654 4.120 0.000 0.000 0.294 521 V C 0.037 176.201 176.094 0.118 0.000 1.022 521 V CA -0.585 61.775 62.300 0.099 0.000 0.850 521 V CB 1.589 33.477 31.823 0.108 0.000 0.992 521 V HN 0.459 nan 8.190 nan 0.000 0.426 522 I N 4.476 125.085 120.570 0.064 0.000 2.420 522 I HA 0.719 4.889 4.170 0.000 0.000 0.282 522 I C 0.172 176.310 176.117 0.035 0.000 1.019 522 I CA -0.443 60.887 61.300 0.050 0.000 1.130 522 I CB 1.694 39.710 38.000 0.026 0.000 1.262 522 I HN 0.647 nan 8.210 nan 0.000 0.454 523 A N 4.908 127.756 122.820 0.046 0.000 2.303 523 A HA 0.896 5.216 4.320 0.000 0.000 0.320 523 A C 0.192 177.787 177.584 0.018 0.000 1.192 523 A CA -0.406 51.644 52.037 0.022 0.000 0.821 523 A CB 1.129 20.139 19.000 0.016 0.000 1.188 523 A HN 0.762 nan 8.150 nan 0.000 0.492 524 A N 2.173 124.997 122.820 0.007 0.000 2.256 524 A HA 0.549 4.869 4.320 0.000 0.000 0.276 524 A C 0.559 178.146 177.584 0.005 0.000 1.259 524 A CA -0.154 51.886 52.037 0.005 0.000 0.813 524 A CB 0.174 19.175 19.000 0.001 0.000 1.200 524 A HN 0.822 nan 8.150 nan 0.000 0.506 525 K N -0.400 120.002 120.400 0.003 0.000 2.183 525 K HA 0.553 4.873 4.320 0.000 0.000 0.274 525 K C 0.021 176.622 176.600 0.002 0.000 1.009 525 K CA -0.220 56.069 56.287 0.004 0.000 0.888 525 K CB 1.149 33.651 32.500 0.003 0.000 1.078 525 K HN 0.788 nan 8.250 nan 0.000 0.459 526 A N 0.000 122.821 122.820 0.002 0.000 2.254 526 A HA 0.000 4.320 4.320 0.000 0.000 0.244 526 A CA 0.000 52.037 52.037 0.000 0.000 0.836 526 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 526 A HN 0.000 nan 8.150 nan 0.000 0.486