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 3pgh_1_A DATA FIRST_RESID 33 DATA SEQUENCE ANPccSNPcQ NRGEcMSTGF DQYKcDcTRT GFYGENcTTP EFLTRIKLLL DATA SEQUENCE KPTPNTVHYI LTHFKGVWNI VNIPFLRSLI MKYVLTSRSY LIDSPPTYNV DATA SEQUENCE HYGYKSWEAF SNLSYYTRAL PPVADDcPTP MGVKGNKELP DSKEVLEKVL DATA SEQUENCE LRREFIPDPQ GSNMMFAFFA QHFTHQFFKT DHKRGPGFTR GLGHGVDLNH DATA SEQUENCE IYGETLDRQH KLRLFKDGKL KYQVIGGEVY PPTVKDTQVE MIYPPHIPEN DATA SEQUENCE LQFAVGQEVF GLVPGLMMYA TIWLREHQRV CDILKQEHPE WGDEQLFQTS DATA SEQUENCE KLILIGETIK IVIEDYVQHL SGYHFKLKFD PELLFNQQFQ YQNRIASEFN DATA SEQUENCE TLYHWHPLLP DTFNIEDQEY SFKQFLYNNS ILLEHGLTQF VESFTRQIAG DATA SEQUENCE RVAGGRNVPI AVQAVAKASI DQSREMKYQS LNEYRKRFSL KPYTSFEELT DATA SEQUENCE GEKEMAAELK ALYSDIDVME LYPALLVEKP RPDAIFGETM VELGAPFSLK DATA SEQUENCE GLMGNPICSP QYWKPSTFGG EVGFKIINTA SIQSLIcNNV KGcPFTSFNV DATA SEQUENCE Q 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.636 177.584 0.087 0.000 1.274 33 A CA 0.000 52.080 52.037 0.071 0.000 0.836 33 A CB 0.000 19.052 19.000 0.087 0.000 0.831 34 N N 2.484 121.226 118.700 0.069 0.000 2.434 34 N HA 0.104 4.849 4.740 0.010 0.000 0.268 34 N C -1.487 174.048 175.510 0.042 0.000 1.256 34 N CA -0.673 52.414 53.050 0.061 0.000 0.914 34 N CB 1.220 39.731 38.487 0.041 0.000 1.088 34 N HN 0.242 nan 8.380 nan 0.000 0.478 35 P HA -0.053 nan 4.420 nan 0.000 0.229 35 P C 0.564 177.825 177.300 -0.065 0.000 1.150 35 P CA 0.688 63.827 63.100 0.065 0.000 0.765 35 P CB 0.125 31.928 31.700 0.173 0.000 0.783 36 c N -1.820 116.737 118.600 -0.073 0.000 2.906 36 c HA 0.133 4.709 4.570 0.010 0.000 0.274 36 c C 2.784 176.787 174.090 -0.144 0.000 1.257 36 c CA -0.240 55.987 56.329 -0.170 0.000 1.695 36 c CB -1.894 40.564 42.510 -0.086 0.000 1.958 36 c HN 0.339 nan 8.230 nan 0.000 0.619 37 c N 1.706 120.256 118.600 -0.084 0.000 2.403 37 c HA -0.147 4.429 4.570 0.010 0.000 0.277 37 c C 2.933 176.972 174.090 -0.085 0.000 1.248 37 c CA 2.209 58.501 56.329 -0.061 0.000 1.762 37 c CB -1.381 41.114 42.510 -0.025 0.000 2.014 37 c HN 0.809 nan 8.230 nan 0.000 0.486 38 S N 0.470 116.099 115.700 -0.118 0.000 2.595 38 S HA -0.084 4.392 4.470 0.010 0.000 0.235 38 S C 0.520 175.032 174.600 -0.147 0.000 0.974 38 S CA 0.677 58.806 58.200 -0.119 0.000 0.942 38 S CB -0.981 62.137 63.200 -0.136 0.000 0.766 38 S HN 0.742 nan 8.310 nan 0.000 0.536 39 N N 1.769 120.367 118.700 -0.170 0.000 2.705 39 N HA -0.099 4.647 4.740 0.010 0.000 0.255 39 N C -1.923 173.475 175.510 -0.187 0.000 1.008 39 N CA 0.879 53.827 53.050 -0.170 0.000 0.742 39 N CB -0.806 37.600 38.487 -0.135 0.000 0.906 39 N HN 0.551 nan 8.380 nan 0.000 0.541 40 P HA -0.017 nan 4.420 nan 0.000 0.226 40 P C 0.228 177.462 177.300 -0.110 0.000 1.153 40 P CA 0.604 63.560 63.100 -0.240 0.000 0.777 40 P CB 0.089 31.465 31.700 -0.541 0.000 0.794 41 c N 1.566 120.106 118.600 -0.100 0.000 2.373 41 c HA 0.396 4.972 4.570 0.010 0.000 0.354 41 c C 0.785 174.823 174.090 -0.087 0.000 1.249 41 c CA -0.324 55.982 56.329 -0.039 0.000 1.784 41 c CB -0.957 41.551 42.510 -0.003 0.000 2.408 41 c HN 0.219 nan 8.230 nan 0.000 0.542 42 Q N 1.578 121.316 119.800 -0.103 0.000 2.171 42 Q HA 0.318 4.664 4.340 0.010 0.000 0.217 42 Q C 0.875 176.725 176.000 -0.250 0.000 0.995 42 Q CA 0.063 55.757 55.803 -0.181 0.000 0.979 42 Q CB 0.361 28.976 28.738 -0.205 0.000 1.152 42 Q HN 0.659 nan 8.270 nan 0.000 0.525 43 N N 0.653 119.138 118.700 -0.358 0.000 2.678 43 N HA -0.296 4.450 4.740 0.010 0.000 0.249 43 N C -0.550 174.835 175.510 -0.208 0.000 1.119 43 N CA 1.259 54.050 53.050 -0.432 0.000 0.718 43 N CB -0.455 37.423 38.487 -1.014 0.000 1.060 43 N HN 0.648 nan 8.380 nan 0.000 0.552 44 R N -3.038 117.367 120.500 -0.158 0.000 3.584 44 R HA -0.115 4.231 4.340 0.010 0.000 0.488 44 R C 0.767 177.042 176.300 -0.043 0.000 0.869 44 R CA 1.088 57.129 56.100 -0.099 0.000 1.325 44 R CB -1.625 28.625 30.300 -0.084 0.000 2.015 44 R HN 0.450 nan 8.270 nan 0.000 0.489 45 G N 0.615 109.392 108.800 -0.038 0.000 2.614 45 G HA2 0.264 4.230 3.960 0.010 0.000 0.239 45 G HA3 0.264 4.230 3.960 0.010 0.000 0.239 45 G C -0.388 174.522 174.900 0.016 0.000 1.240 45 G CA -0.291 44.816 45.100 0.011 0.000 0.842 45 G HN 0.294 nan 8.290 nan 0.000 0.584 46 E N -0.571 119.659 120.200 0.050 0.000 2.216 46 E HA 0.297 4.653 4.350 0.010 0.000 0.279 46 E C -0.701 175.942 176.600 0.071 0.000 0.997 46 E CA -0.611 55.829 56.400 0.067 0.000 0.817 46 E CB 1.950 31.716 29.700 0.110 0.000 1.096 46 E HN 0.365 nan 8.360 nan 0.000 0.393 47 c N 4.555 123.186 118.600 0.052 0.000 2.347 47 c HA 0.554 5.130 4.570 0.010 0.000 0.353 47 c C -0.232 173.913 174.090 0.091 0.000 1.273 47 c CA -0.408 55.967 56.329 0.075 0.000 1.861 47 c CB -0.777 41.725 42.510 -0.014 0.000 2.420 47 c HN 0.801 nan 8.230 nan 0.000 0.542 48 M N 6.211 125.886 119.600 0.126 0.000 2.395 48 M HA 0.498 4.984 4.480 0.010 0.000 0.307 48 M C -0.126 176.242 176.300 0.113 0.000 1.091 48 M CA -0.049 55.306 55.300 0.091 0.000 0.919 48 M CB 1.909 34.548 32.600 0.066 0.000 1.662 48 M HN 0.713 nan 8.290 nan 0.000 0.440 49 S N 2.344 118.088 115.700 0.075 0.000 2.499 49 S HA 0.427 4.903 4.470 0.010 0.000 0.275 49 S C 0.281 174.890 174.600 0.016 0.000 1.257 49 S CA -0.153 58.090 58.200 0.072 0.000 1.050 49 S CB 0.446 63.664 63.200 0.030 0.000 0.937 49 S HN 0.773 nan 8.310 nan 0.000 0.490 50 T N -0.587 113.979 114.554 0.019 0.000 3.393 50 T HA 0.674 5.030 4.350 0.010 0.000 0.255 50 T C 0.872 175.558 174.700 -0.024 0.000 1.008 50 T CA -0.040 62.049 62.100 -0.019 0.000 1.053 50 T CB -0.094 68.763 68.868 -0.019 0.000 1.120 50 T HN 1.087 nan 8.240 nan 0.000 0.538 51 G N 0.218 108.988 108.800 -0.050 0.000 4.386 51 G HA2 0.259 4.225 3.960 0.010 0.000 0.183 51 G HA3 0.259 4.225 3.960 0.010 0.000 0.183 51 G C 0.057 174.948 174.900 -0.015 0.000 1.226 51 G CA 0.129 45.218 45.100 -0.019 0.000 0.926 51 G HN 0.386 nan 8.290 nan 0.000 0.306 52 F N -0.373 119.600 119.950 0.039 0.000 1.635 52 F HA 0.164 4.697 4.527 0.009 0.000 0.399 52 F C -0.355 175.473 175.800 0.046 0.000 1.091 52 F CA 0.628 58.650 58.000 0.036 0.000 1.112 52 F CB 0.256 39.273 39.000 0.027 0.000 1.728 52 F HN 0.115 nan 8.300 nan 0.000 0.217 53 D N 0.921 121.481 120.400 0.265 0.000 2.620 53 D HA 0.301 4.947 4.640 0.010 0.000 0.260 53 D C -0.516 175.881 176.300 0.162 0.000 1.367 53 D CA 0.401 54.507 54.000 0.178 0.000 0.805 53 D CB 0.965 41.844 40.800 0.131 0.000 1.096 53 D HN 0.248 nan 8.370 nan 0.000 0.488 54 Q N 0.072 119.968 119.800 0.160 0.000 2.421 54 Q HA 0.540 4.886 4.340 0.010 0.000 0.280 54 Q C -0.870 175.229 176.000 0.165 0.000 1.085 54 Q CA -0.909 54.966 55.803 0.119 0.000 0.807 54 Q CB 2.367 31.134 28.738 0.048 0.000 1.405 54 Q HN 0.181 nan 8.270 nan 0.000 0.419 55 Y N -1.906 118.405 120.300 0.019 0.000 2.889 55 Y HA 0.861 5.417 4.550 0.010 0.000 0.317 55 Y C -1.362 174.544 175.900 0.010 0.000 1.414 55 Y CA -1.177 56.929 58.100 0.011 0.000 1.091 55 Y CB 1.702 40.169 38.460 0.010 0.000 1.358 55 Y HN 0.492 nan 8.280 nan 0.000 0.487 56 K N 0.538 121.002 120.400 0.106 0.000 2.572 56 K HA 0.538 4.864 4.320 0.010 0.000 0.263 56 K C -2.343 174.360 176.600 0.170 0.000 0.932 56 K CA -0.479 55.803 56.287 -0.009 0.000 0.838 56 K CB 2.103 34.595 32.500 -0.014 0.000 1.366 56 K HN 0.960 nan 8.250 nan 0.000 0.425 57 c N 2.027 120.704 118.600 0.128 0.000 2.281 57 c HA 0.288 4.864 4.570 0.010 0.000 0.325 57 c C -0.157 173.986 174.090 0.087 0.000 1.282 57 c CA -0.708 55.703 56.329 0.135 0.000 1.640 57 c CB 0.445 43.042 42.510 0.144 0.000 2.288 57 c HN 0.627 nan 8.230 nan 0.000 0.507 58 D N 2.092 122.539 120.400 0.080 0.000 2.483 58 D HA 0.154 4.800 4.640 0.010 0.000 0.220 58 D C 0.456 176.798 176.300 0.070 0.000 1.173 58 D CA -0.259 53.781 54.000 0.067 0.000 0.964 58 D CB 0.264 41.101 40.800 0.061 0.000 1.046 58 D HN 0.650 nan 8.370 nan 0.000 0.517 59 c N 3.006 121.656 118.600 0.083 0.000 2.399 59 c HA 0.108 4.684 4.570 0.010 0.000 0.348 59 c C 0.981 175.132 174.090 0.102 0.000 1.318 59 c CA -0.353 56.038 56.329 0.102 0.000 1.621 59 c CB -2.002 40.594 42.510 0.144 0.000 1.683 59 c HN 0.450 nan 8.230 nan 0.000 0.595 60 T N 1.215 115.815 114.554 0.075 0.000 2.867 60 T HA 0.099 4.455 4.350 0.010 0.000 0.297 60 T C 1.060 175.802 174.700 0.070 0.000 0.989 60 T CA 0.464 62.603 62.100 0.065 0.000 1.159 60 T CB 0.100 68.995 68.868 0.045 0.000 0.928 60 T HN 0.628 nan 8.240 nan 0.000 0.538 61 R N 0.226 120.770 120.500 0.072 0.000 4.023 61 R HA -0.230 4.116 4.340 0.010 0.000 0.368 61 R C 1.855 178.221 176.300 0.109 0.000 1.187 61 R CA 1.361 57.506 56.100 0.075 0.000 1.089 61 R CB -2.287 28.047 30.300 0.055 0.000 1.574 61 R HN 0.900 nan 8.270 nan 0.000 0.564 62 T N -4.017 110.623 114.554 0.144 0.000 2.995 62 T HA 0.105 4.461 4.350 0.010 0.000 0.269 62 T C 1.577 176.484 174.700 0.345 0.000 1.091 62 T CA 1.136 63.359 62.100 0.205 0.000 1.128 62 T CB 0.335 69.313 68.868 0.184 0.000 0.891 62 T HN 0.784 nan 8.240 nan 0.000 0.492 63 G N 0.501 109.453 108.800 0.254 0.000 2.157 63 G HA2 -0.137 3.829 3.960 0.010 0.000 0.248 63 G HA3 -0.137 3.829 3.960 0.010 0.000 0.248 63 G C -0.154 174.734 174.900 -0.020 0.000 0.979 63 G CA 0.000 45.172 45.100 0.121 0.000 0.650 63 G HN 0.568 nan 8.290 nan 0.000 0.529 64 F N -0.416 119.593 119.950 0.099 0.000 2.588 64 F HA 0.746 5.278 4.527 0.009 0.000 0.310 64 F C 0.271 176.173 175.800 0.170 0.000 1.082 64 F CA -1.372 56.675 58.000 0.079 0.000 0.929 64 F CB 1.327 40.323 39.000 -0.006 0.000 1.254 64 F HN 0.208 nan 8.300 nan 0.000 0.455 65 Y N -0.398 120.024 120.300 0.203 0.000 2.876 65 Y HA 0.962 5.519 4.550 0.011 0.000 0.318 65 Y C 0.338 176.313 175.900 0.124 0.000 1.275 65 Y CA -2.095 56.081 58.100 0.126 0.000 1.144 65 Y CB 0.318 38.821 38.460 0.072 0.000 1.376 65 Y HN 1.027 nan 8.280 nan 0.000 0.589 66 G N -0.080 108.882 108.800 0.270 0.000 2.699 66 G HA2 -0.225 3.740 3.960 0.010 0.000 0.686 66 G HA3 -0.225 3.740 3.960 0.010 0.000 0.686 66 G C 0.331 175.288 174.900 0.095 0.000 1.301 66 G CA -0.031 45.141 45.100 0.119 0.000 0.816 66 G HN 1.144 nan 8.290 nan 0.000 0.595 67 E N -0.091 120.148 120.200 0.064 0.000 2.169 67 E HA -0.225 4.131 4.350 0.010 0.000 0.202 67 E C 1.209 177.861 176.600 0.088 0.000 1.016 67 E CA 1.783 58.213 56.400 0.049 0.000 0.817 67 E CB -0.085 29.632 29.700 0.029 0.000 0.736 67 E HN 0.430 nan 8.360 nan 0.000 0.462 68 N N -0.884 117.865 118.700 0.081 0.000 2.433 68 N HA 0.107 4.853 4.740 0.010 0.000 0.270 68 N C -0.786 174.737 175.510 0.022 0.000 1.354 68 N CA 0.325 53.423 53.050 0.080 0.000 0.889 68 N CB 0.544 39.072 38.487 0.068 0.000 1.285 68 N HN 0.136 nan 8.380 nan 0.000 0.503 69 c N 0.340 118.971 118.600 0.052 0.000 4.268 69 c HA -0.156 4.420 4.570 0.010 0.000 0.299 69 c C 2.070 176.148 174.090 -0.019 0.000 1.429 69 c CA 1.248 57.613 56.329 0.059 0.000 2.018 69 c CB -3.093 39.423 42.510 0.010 0.000 1.277 69 c HN 0.629 nan 8.230 nan 0.000 0.767 70 T N -3.540 111.027 114.554 0.021 0.000 3.004 70 T HA 0.090 4.446 4.350 0.010 0.000 0.243 70 T C 0.846 175.677 174.700 0.217 0.000 1.020 70 T CA 1.253 63.371 62.100 0.031 0.000 1.145 70 T CB -0.215 68.646 68.868 -0.011 0.000 0.876 70 T HN 0.790 nan 8.240 nan 0.000 0.449 71 T N 5.716 120.249 114.554 -0.034 0.000 2.754 71 T HA 0.257 4.613 4.350 0.010 0.000 0.282 71 T C -2.463 171.975 174.700 -0.437 0.000 0.923 71 T CA -1.844 60.084 62.100 -0.288 0.000 1.164 71 T CB 0.029 68.570 68.868 -0.545 0.000 0.873 71 T HN 0.168 nan 8.240 nan 0.000 0.537 72 P HA 0.127 nan 4.420 nan 0.000 0.269 72 P C -0.190 176.934 177.300 -0.294 0.000 1.215 72 P CA -0.124 62.570 63.100 -0.677 0.000 0.780 72 P CB 0.812 32.158 31.700 -0.589 0.000 0.898 73 E N 0.575 120.659 120.200 -0.193 0.000 2.349 73 E HA 0.082 4.438 4.350 0.010 0.000 0.262 73 E C 0.802 177.412 176.600 0.017 0.000 1.088 73 E CA -0.512 55.968 56.400 0.133 0.000 0.899 73 E CB 0.224 29.975 29.700 0.085 0.000 1.044 73 E HN 0.360 nan 8.360 nan 0.000 0.420 74 F N 1.978 121.930 119.950 0.004 0.000 2.063 74 F HA -0.270 4.262 4.527 0.010 0.000 0.298 74 F C 1.773 177.542 175.800 -0.051 0.000 1.109 74 F CA 1.478 59.464 58.000 -0.024 0.000 1.212 74 F CB -0.217 38.779 39.000 -0.008 0.000 0.973 74 F HN 0.426 nan 8.300 nan 0.000 0.480 75 L N 0.442 121.516 121.223 -0.249 0.000 2.079 75 L HA -0.200 4.146 4.340 0.010 0.000 0.210 75 L C 2.338 179.011 176.870 -0.328 0.000 1.081 75 L CA 2.459 57.102 54.840 -0.329 0.000 0.752 75 L CB -1.519 40.470 42.059 -0.117 0.000 0.896 75 L HN 0.277 nan 8.230 nan 0.000 0.433 76 T N -0.622 113.760 114.554 -0.288 0.000 2.684 76 T HA -0.232 4.124 4.350 0.010 0.000 0.267 76 T C 1.941 176.466 174.700 -0.292 0.000 1.036 76 T CA 1.622 63.539 62.100 -0.306 0.000 1.148 76 T CB -0.243 68.300 68.868 -0.543 0.000 0.863 76 T HN 0.366 nan 8.240 nan 0.000 0.436 77 R N 0.406 120.703 120.500 -0.338 0.000 2.133 77 R HA -0.135 4.211 4.340 0.010 0.000 0.245 77 R C 2.387 178.522 176.300 -0.275 0.000 1.137 77 R CA 1.575 57.507 56.100 -0.279 0.000 0.947 77 R CB -0.709 29.416 30.300 -0.292 0.000 0.865 77 R HN 0.311 nan 8.270 nan 0.000 0.437 78 I N 1.399 121.719 120.570 -0.417 0.000 2.099 78 I HA -0.274 3.902 4.170 0.010 0.000 0.239 78 I C 2.112 178.125 176.117 -0.172 0.000 1.066 78 I CA 1.678 62.795 61.300 -0.304 0.000 1.324 78 I CB -1.074 36.712 38.000 -0.357 0.000 1.037 78 I HN 0.039 nan 8.210 nan 0.000 0.401 79 K N 0.799 121.103 120.400 -0.161 0.000 2.020 79 K HA -0.135 4.191 4.320 0.010 0.000 0.212 79 K C 2.164 178.732 176.600 -0.054 0.000 1.050 79 K CA 1.214 57.447 56.287 -0.091 0.000 0.929 79 K CB -0.688 31.764 32.500 -0.080 0.000 0.714 79 K HN 0.237 nan 8.250 nan 0.000 0.443 80 L N 0.214 121.405 121.223 -0.054 0.000 1.990 80 L HA -0.188 4.158 4.340 0.010 0.000 0.213 80 L C 1.171 178.034 176.870 -0.012 0.000 1.072 80 L CA 1.019 55.853 54.840 -0.010 0.000 0.755 80 L CB -0.517 41.541 42.059 -0.002 0.000 0.889 80 L HN 0.169 nan 8.230 nan 0.000 0.432 81 L N 0.765 121.965 121.223 -0.038 0.000 2.672 81 L HA 0.010 4.355 4.340 0.010 0.000 0.238 81 L C 0.339 177.191 176.870 -0.030 0.000 1.392 81 L CA 0.032 54.855 54.840 -0.028 0.000 1.238 81 L CB 0.210 42.247 42.059 -0.036 0.000 1.548 81 L HN 0.291 nan 8.230 nan 0.000 0.423 82 L N 0.240 121.452 121.223 -0.018 0.000 5.542 82 L HA 0.032 4.378 4.340 0.010 0.000 0.566 82 L C 0.176 177.044 176.870 -0.003 0.000 0.655 82 L CA 0.177 55.005 54.840 -0.019 0.000 2.390 82 L CB 0.266 42.304 42.059 -0.036 0.000 2.032 82 L HN 0.282 nan 8.230 nan 0.000 0.577 83 K N 1.469 121.877 120.400 0.013 0.000 2.253 83 K HA 0.633 4.959 4.320 0.010 0.000 0.277 83 K C -2.304 174.326 176.600 0.050 0.000 1.053 83 K CA -1.495 54.816 56.287 0.041 0.000 0.892 83 K CB 0.630 33.166 32.500 0.059 0.000 1.102 83 K HN -0.059 nan 8.250 nan 0.000 0.469 84 P HA -0.050 nan 4.420 nan 0.000 0.274 84 P C -0.396 176.952 177.300 0.080 0.000 1.264 84 P CA -0.295 62.842 63.100 0.062 0.000 0.795 84 P CB 0.374 32.116 31.700 0.069 0.000 1.064 85 T N -4.835 109.768 114.554 0.082 0.000 2.929 85 T HA 0.325 4.681 4.350 0.010 0.000 0.284 85 T C -2.010 172.760 174.700 0.117 0.000 1.014 85 T CA -2.042 60.111 62.100 0.089 0.000 1.051 85 T CB 0.989 69.902 68.868 0.074 0.000 1.028 85 T HN 0.078 nan 8.240 nan 0.000 0.485 86 P HA -0.155 nan 4.420 nan 0.000 0.218 86 P C 1.183 178.592 177.300 0.182 0.000 1.147 86 P CA 1.152 64.338 63.100 0.143 0.000 0.827 86 P CB 0.025 31.792 31.700 0.111 0.000 0.778 87 N N -1.896 116.898 118.700 0.157 0.000 2.336 87 N HA -0.057 4.688 4.740 0.010 0.000 0.177 87 N C 1.741 177.410 175.510 0.265 0.000 1.018 87 N CA 1.844 55.011 53.050 0.195 0.000 0.878 87 N CB -0.725 37.844 38.487 0.135 0.000 0.997 87 N HN 0.290 nan 8.380 nan 0.000 0.433 88 T N -0.609 114.064 114.554 0.198 0.000 2.857 88 T HA -0.003 4.353 4.350 0.010 0.000 0.266 88 T C 2.237 177.091 174.700 0.258 0.000 1.048 88 T CA 0.771 62.990 62.100 0.199 0.000 1.139 88 T CB -0.682 68.246 68.868 0.099 0.000 0.874 88 T HN -0.145 nan 8.240 nan 0.000 0.455 89 V N 2.039 122.078 119.914 0.208 0.000 2.237 89 V HA -0.227 3.899 4.120 0.010 0.000 0.245 89 V C 2.742 178.944 176.094 0.179 0.000 1.046 89 V CA 2.202 64.610 62.300 0.180 0.000 1.007 89 V CB -1.104 30.809 31.823 0.150 0.000 0.638 89 V HN 0.664 nan 8.190 nan 0.000 0.445 90 H N -1.107 118.031 119.070 0.113 0.000 2.390 90 H HA -0.274 4.288 4.556 0.011 0.000 0.298 90 H C 2.302 177.722 175.328 0.154 0.000 1.106 90 H CA 2.653 58.752 56.048 0.084 0.000 1.297 90 H CB -0.205 29.646 29.762 0.148 0.000 1.375 90 H HN 0.540 nan 8.280 nan 0.000 0.509 91 Y N 0.946 121.401 120.300 0.259 0.000 2.070 91 Y HA -0.231 4.324 4.550 0.009 0.000 0.280 91 Y C 2.554 178.679 175.900 0.374 0.000 1.148 91 Y CA 1.880 60.182 58.100 0.337 0.000 1.125 91 Y CB -0.704 37.938 38.460 0.303 0.000 0.975 91 Y HN 0.091 nan 8.280 nan 0.000 0.492 92 I N 0.048 121.053 120.570 0.724 0.000 2.151 92 I HA -0.344 3.832 4.170 0.010 0.000 0.243 92 I C 2.310 178.852 176.117 0.709 0.000 1.080 92 I CA 1.174 62.970 61.300 0.828 0.000 1.339 92 I CB -0.957 37.363 38.000 0.534 0.000 1.039 92 I HN 0.282 nan 8.210 nan 0.000 0.409 93 L N -0.244 121.137 121.223 0.264 0.000 2.191 93 L HA -0.180 4.165 4.340 0.010 0.000 0.212 93 L C 2.226 178.925 176.870 -0.285 0.000 1.103 93 L CA 1.871 56.625 54.840 -0.144 0.000 0.769 93 L CB -1.798 39.776 42.059 -0.809 0.000 0.908 93 L HN 0.329 nan 8.230 nan 0.000 0.438 94 T N -2.137 112.215 114.554 -0.335 0.000 3.051 94 T HA 0.063 4.419 4.350 0.010 0.000 0.255 94 T C 0.910 175.223 174.700 -0.644 0.000 1.085 94 T CA 0.249 61.960 62.100 -0.648 0.000 1.109 94 T CB 0.193 68.610 68.868 -0.751 0.000 0.921 94 T HN 0.305 nan 8.240 nan 0.000 0.488 95 H N -0.723 118.298 119.070 -0.082 0.000 3.065 95 H HA 0.343 4.905 4.556 0.009 0.000 0.279 95 H C 0.197 175.683 175.328 0.264 0.000 1.594 95 H CA -1.190 54.763 56.048 -0.158 0.000 1.547 95 H CB 0.290 29.517 29.762 -0.892 0.000 1.771 95 H HN 0.050 nan 8.280 nan 0.000 0.871 96 F N -0.558 119.615 119.950 0.372 0.000 3.093 96 F HA -0.251 4.282 4.527 0.009 0.000 0.287 96 F C 1.815 177.730 175.800 0.191 0.000 0.882 96 F CA 0.819 58.947 58.000 0.214 0.000 1.063 96 F CB -1.817 37.248 39.000 0.108 0.000 1.097 96 F HN 0.520 nan 8.300 nan 0.000 0.604 97 K N 0.959 121.445 120.400 0.143 0.000 2.097 97 K HA -0.252 4.074 4.320 0.010 0.000 0.214 97 K C 2.321 178.948 176.600 0.044 0.000 1.052 97 K CA 2.105 58.277 56.287 -0.191 0.000 0.932 97 K CB -0.747 31.445 32.500 -0.513 0.000 0.716 97 K HN 0.551 nan 8.250 nan 0.000 0.455 98 G N 0.310 109.143 108.800 0.056 0.000 2.446 98 G HA2 -0.238 3.728 3.960 0.010 0.000 0.217 98 G HA3 -0.238 3.728 3.960 0.010 0.000 0.217 98 G C 1.498 176.431 174.900 0.055 0.000 1.168 98 G CA 1.174 46.306 45.100 0.052 0.000 0.771 98 G HN 0.236 nan 8.290 nan 0.000 0.551 99 V N -0.335 119.599 119.914 0.033 0.000 2.287 99 V HA -0.226 3.900 4.120 0.010 0.000 0.248 99 V C 2.444 178.478 176.094 -0.101 0.000 1.053 99 V CA 1.953 64.188 62.300 -0.108 0.000 1.027 99 V CB -0.898 30.764 31.823 -0.268 0.000 0.646 99 V HN 0.586 nan 8.190 nan 0.000 0.447 100 W N 0.477 121.835 121.300 0.097 0.000 2.342 100 W HA -0.167 4.498 4.660 0.009 0.000 0.297 100 W C 2.397 178.975 176.519 0.097 0.000 1.213 100 W CA 1.345 58.767 57.345 0.130 0.000 1.251 100 W CB -0.581 28.996 29.460 0.196 0.000 1.136 100 W HN 0.270 nan 8.180 nan 0.000 0.526 101 N N 0.028 118.883 118.700 0.259 0.000 2.381 101 N HA -0.107 4.639 4.740 0.010 0.000 0.182 101 N C 1.408 176.983 175.510 0.109 0.000 1.025 101 N CA 1.220 54.363 53.050 0.156 0.000 0.888 101 N CB -0.302 38.236 38.487 0.086 0.000 0.965 101 N HN 0.154 nan 8.380 nan 0.000 0.438 102 I N -0.946 119.673 120.570 0.081 0.000 2.339 102 I HA -0.123 4.053 4.170 0.010 0.000 0.245 102 I C 1.781 177.923 176.117 0.042 0.000 1.096 102 I CA 0.484 61.803 61.300 0.032 0.000 1.408 102 I CB -0.193 37.800 38.000 -0.011 0.000 1.092 102 I HN -0.061 nan 8.210 nan 0.000 0.423 103 V N 1.232 121.191 119.914 0.074 0.000 2.324 103 V HA -0.273 3.853 4.120 0.010 0.000 0.250 103 V C 1.161 177.390 176.094 0.225 0.000 1.060 103 V CA 1.680 64.053 62.300 0.120 0.000 1.042 103 V CB -0.914 30.997 31.823 0.146 0.000 0.650 103 V HN 0.447 nan 8.190 nan 0.000 0.450 104 N N 0.466 119.344 118.700 0.296 0.000 2.626 104 N HA 0.108 4.854 4.740 0.010 0.000 0.226 104 N C 0.173 175.737 175.510 0.090 0.000 1.376 104 N CA 0.115 53.303 53.050 0.231 0.000 0.894 104 N CB -1.126 37.474 38.487 0.189 0.000 1.218 104 N HN 0.473 nan 8.380 nan 0.000 0.492 105 I N 0.121 120.582 120.570 -0.183 0.000 2.753 105 I HA -0.307 3.869 4.170 0.010 0.000 0.126 105 I C -1.106 174.662 176.117 -0.581 0.000 0.885 105 I CA -0.576 60.425 61.300 -0.498 0.000 2.786 105 I CB -0.291 37.459 38.000 -0.417 0.000 0.574 105 I HN 0.109 nan 8.210 nan 0.000 0.352 106 P HA -0.271 nan 4.420 nan 0.000 0.222 106 P C 1.398 178.651 177.300 -0.078 0.000 1.159 106 P CA 2.084 65.061 63.100 -0.205 0.000 0.920 106 P CB 0.011 31.673 31.700 -0.063 0.000 0.793 107 F N -1.464 118.531 119.950 0.074 0.000 2.046 107 F HA -0.150 4.383 4.527 0.010 0.000 0.297 107 F C 2.472 178.318 175.800 0.075 0.000 1.123 107 F CA 0.827 58.865 58.000 0.064 0.000 1.199 107 F CB -2.112 36.914 39.000 0.045 0.000 0.972 107 F HN -0.156 nan 8.300 nan 0.000 0.474 108 L N -0.246 121.031 121.223 0.090 0.000 2.012 108 L HA -0.229 4.117 4.340 0.010 0.000 0.210 108 L C 2.902 179.842 176.870 0.116 0.000 1.073 108 L CA 1.611 56.495 54.840 0.074 0.000 0.748 108 L CB -0.471 41.589 42.059 0.002 0.000 0.891 108 L HN 0.152 nan 8.230 nan 0.000 0.431 109 R N -0.578 120.022 120.500 0.167 0.000 2.083 109 R HA -0.173 4.173 4.340 0.010 0.000 0.237 109 R C 2.351 178.868 176.300 0.361 0.000 1.137 109 R CA 1.969 58.306 56.100 0.396 0.000 0.951 109 R CB -0.119 30.367 30.300 0.311 0.000 0.851 109 R HN 0.245 nan 8.270 nan 0.000 0.434 110 S N 1.046 116.875 115.700 0.214 0.000 2.383 110 S HA -0.094 4.382 4.470 0.010 0.000 0.227 110 S C 1.692 176.391 174.600 0.164 0.000 1.026 110 S CA 0.719 59.022 58.200 0.171 0.000 0.981 110 S CB -0.246 63.034 63.200 0.134 0.000 0.818 110 S HN 0.266 nan 8.310 nan 0.000 0.472 111 L N 2.120 123.434 121.223 0.152 0.000 2.017 111 L HA -0.081 4.265 4.340 0.010 0.000 0.208 111 L C 1.927 178.864 176.870 0.112 0.000 1.073 111 L CA 1.845 56.755 54.840 0.116 0.000 0.745 111 L CB -1.133 40.981 42.059 0.090 0.000 0.894 111 L HN 0.241 nan 8.230 nan 0.000 0.432 112 I N -0.897 119.719 120.570 0.078 0.000 2.163 112 I HA -0.280 3.896 4.170 0.010 0.000 0.240 112 I C 2.582 178.818 176.117 0.198 0.000 1.081 112 I CA 1.106 62.407 61.300 0.000 0.000 1.353 112 I CB -1.288 36.390 38.000 -0.538 0.000 1.054 112 I HN 0.276 nan 8.210 nan 0.000 0.407 113 M N 1.368 121.177 119.600 0.349 0.000 2.108 113 M HA -0.236 4.250 4.480 0.010 0.000 0.261 113 M C 2.261 178.689 176.300 0.214 0.000 1.066 113 M CA 1.845 57.365 55.300 0.367 0.000 1.107 113 M CB -0.646 32.154 32.600 0.333 0.000 1.356 113 M HN 0.127 nan 8.290 nan 0.000 0.406 114 K N -1.539 118.965 120.400 0.172 0.000 2.032 114 K HA -0.261 4.065 4.320 0.010 0.000 0.209 114 K C 2.159 178.849 176.600 0.150 0.000 1.048 114 K CA 1.984 58.341 56.287 0.116 0.000 0.927 114 K CB -0.579 31.986 32.500 0.108 0.000 0.712 114 K HN 0.490 nan 8.250 nan 0.000 0.441 115 Y N 1.021 121.361 120.300 0.067 0.000 2.133 115 Y HA -0.213 4.342 4.550 0.009 0.000 0.287 115 Y C 2.042 177.999 175.900 0.096 0.000 1.134 115 Y CA 1.683 59.824 58.100 0.067 0.000 1.133 115 Y CB -0.599 37.888 38.460 0.044 0.000 0.987 115 Y HN -0.014 nan 8.280 nan 0.000 0.502 116 V N 0.197 120.154 119.914 0.072 0.000 2.332 116 V HA -0.260 3.866 4.120 0.010 0.000 0.248 116 V C 2.157 178.235 176.094 -0.027 0.000 1.055 116 V CA 2.195 64.481 62.300 -0.023 0.000 1.038 116 V CB -0.924 31.012 31.823 0.188 0.000 0.651 116 V HN 0.457 nan 8.190 nan 0.000 0.450 117 L N 1.583 122.829 121.223 0.038 0.000 2.012 117 L HA -0.108 4.238 4.340 0.010 0.000 0.210 117 L C 2.927 179.815 176.870 0.031 0.000 1.073 117 L CA 2.983 57.841 54.840 0.031 0.000 0.748 117 L CB -1.349 40.706 42.059 -0.006 0.000 0.891 117 L HN 0.785 nan 8.230 nan 0.000 0.431 118 T N -4.185 110.373 114.554 0.008 0.000 2.809 118 T HA -0.122 4.234 4.350 0.010 0.000 0.260 118 T C 2.072 176.813 174.700 0.068 0.000 1.039 118 T CA 1.232 63.370 62.100 0.064 0.000 1.141 118 T CB -0.866 68.040 68.868 0.063 0.000 0.869 118 T HN 0.406 nan 8.240 nan 0.000 0.437 119 S N 1.626 117.259 115.700 -0.112 0.000 2.382 119 S HA -0.090 4.386 4.470 0.010 0.000 0.228 119 S C 2.255 176.948 174.600 0.156 0.000 1.027 119 S CA 0.809 58.997 58.200 -0.019 0.000 0.991 119 S CB -0.487 62.415 63.200 -0.496 0.000 0.823 119 S HN 0.327 nan 8.310 nan 0.000 0.469 120 R N 1.673 122.188 120.500 0.025 0.000 2.061 120 R HA 0.127 4.473 4.340 0.010 0.000 0.230 120 R C 2.740 179.054 176.300 0.022 0.000 1.140 120 R CA 1.823 57.944 56.100 0.035 0.000 0.940 120 R CB -1.182 29.153 30.300 0.059 0.000 0.839 120 R HN 0.499 nan 8.270 nan 0.000 0.429 121 S N -0.013 115.742 115.700 0.092 0.000 2.387 121 S HA -0.225 4.251 4.470 0.010 0.000 0.230 121 S C 1.620 176.234 174.600 0.024 0.000 1.035 121 S CA 1.548 59.810 58.200 0.104 0.000 1.014 121 S CB -0.578 62.790 63.200 0.281 0.000 0.836 121 S HN 0.610 nan 8.310 nan 0.000 0.466 122 Y N 0.812 121.110 120.300 -0.003 0.000 2.716 122 Y HA 0.131 4.687 4.550 0.009 0.000 0.302 122 Y C 1.381 177.244 175.900 -0.062 0.000 1.160 122 Y CA 0.394 58.476 58.100 -0.030 0.000 1.362 122 Y CB -0.227 38.221 38.460 -0.019 0.000 0.988 122 Y HN 0.117 nan 8.280 nan 0.000 0.546 123 L N 1.015 121.845 121.223 -0.656 0.000 2.592 123 L HA 0.188 4.534 4.340 0.010 0.000 0.227 123 L C -0.102 176.519 176.870 -0.415 0.000 1.127 123 L CA 0.294 54.722 54.840 -0.687 0.000 0.884 123 L CB -0.208 41.539 42.059 -0.521 0.000 1.065 123 L HN 0.246 nan 8.230 nan 0.000 0.457 124 I N 0.227 120.659 120.570 -0.230 0.000 2.389 124 I HA 0.204 4.380 4.170 0.010 0.000 0.288 124 I C -0.251 175.809 176.117 -0.094 0.000 0.999 124 I CA -0.979 60.258 61.300 -0.105 0.000 1.129 124 I CB 1.486 39.478 38.000 -0.013 0.000 1.288 124 I HN -0.148 nan 8.210 nan 0.000 0.444 125 D N 4.246 124.604 120.400 -0.070 0.000 2.389 125 D HA 0.082 4.728 4.640 0.010 0.000 0.263 125 D C 0.154 176.410 176.300 -0.073 0.000 1.255 125 D CA 0.763 54.719 54.000 -0.072 0.000 0.914 125 D CB 0.554 41.314 40.800 -0.067 0.000 1.116 125 D HN 0.363 nan 8.370 nan 0.000 0.502 126 S N 2.934 118.580 115.700 -0.090 0.000 2.775 126 S HA 0.415 4.891 4.470 0.010 0.000 0.277 126 S C -2.657 171.891 174.600 -0.086 0.000 1.156 126 S CA -1.393 56.747 58.200 -0.100 0.000 1.081 126 S CB 0.790 63.894 63.200 -0.160 0.000 1.054 126 S HN 0.027 nan 8.310 nan 0.000 0.482 127 P HA 0.189 nan 4.420 nan 0.000 0.265 127 P C -2.409 174.877 177.300 -0.023 0.000 1.187 127 P CA -0.698 62.405 63.100 0.005 0.000 0.766 127 P CB 0.033 31.767 31.700 0.057 0.000 0.820 128 P HA 0.039 nan 4.420 nan 0.000 0.269 128 P C -0.715 176.513 177.300 -0.120 0.000 1.217 128 P CA 0.209 63.260 63.100 -0.082 0.000 0.783 128 P CB 0.550 32.171 31.700 -0.132 0.000 0.898 129 T N -2.351 112.082 114.554 -0.203 0.000 2.894 129 T HA 0.528 4.884 4.350 0.010 0.000 0.309 129 T C -1.119 173.370 174.700 -0.353 0.000 1.208 129 T CA -0.689 61.157 62.100 -0.423 0.000 1.016 129 T CB 0.406 68.826 68.868 -0.746 0.000 1.192 129 T HN 0.389 nan 8.240 nan 0.000 0.491 130 Y N -0.198 120.058 120.300 -0.072 0.000 2.514 130 Y HA 0.009 4.565 4.550 0.010 0.000 0.024 130 Y C 0.258 176.091 175.900 -0.112 0.000 1.708 130 Y CA 0.633 58.686 58.100 -0.079 0.000 1.414 130 Y CB -1.261 37.167 38.460 -0.053 0.000 2.059 130 Y HN 1.438 nan 8.280 nan 0.000 0.255 131 N N -2.900 115.828 118.700 0.046 0.000 3.179 131 N HA 0.515 5.260 4.740 0.010 0.000 0.250 131 N C -0.108 175.329 175.510 -0.122 0.000 1.507 131 N CA -0.426 52.562 53.050 -0.103 0.000 0.883 131 N CB 0.464 38.746 38.487 -0.342 0.000 1.435 131 N HN 0.335 nan 8.380 nan 0.000 0.532 132 V N -0.029 119.785 119.914 -0.167 0.000 2.313 132 V HA -0.288 3.838 4.120 0.010 0.000 0.253 132 V C 1.517 177.567 176.094 -0.074 0.000 1.070 132 V CA 2.195 64.416 62.300 -0.132 0.000 1.057 132 V CB -1.121 30.569 31.823 -0.222 0.000 0.653 132 V HN 0.693 nan 8.190 nan 0.000 0.450 133 H N -2.764 116.181 119.070 -0.209 0.000 2.563 133 H HA 0.256 4.818 4.556 0.010 0.000 0.264 133 H C -0.286 174.554 175.328 -0.813 0.000 0.957 133 H CA -0.173 55.615 56.048 -0.432 0.000 1.173 133 H CB 0.103 29.582 29.762 -0.472 0.000 1.420 133 H HN 0.493 nan 8.280 nan 0.000 0.551 134 Y N -0.591 119.603 120.300 -0.176 0.000 2.326 134 Y HA 0.432 4.988 4.550 0.010 0.000 0.329 134 Y C 1.222 176.997 175.900 -0.207 0.000 0.973 134 Y CA -0.826 57.047 58.100 -0.380 0.000 1.162 134 Y CB 2.007 40.175 38.460 -0.487 0.000 1.147 134 Y HN 0.022 nan 8.280 nan 0.000 0.456 135 G N 2.296 111.043 108.800 -0.089 0.000 3.189 135 G HA2 0.123 4.089 3.960 0.010 0.000 0.225 135 G HA3 0.123 4.089 3.960 0.010 0.000 0.225 135 G C -0.528 174.515 174.900 0.238 0.000 1.159 135 G CA 0.162 45.251 45.100 -0.017 0.000 0.763 135 G HN 0.556 nan 8.290 nan 0.000 0.549 136 Y N -3.336 117.209 120.300 0.408 0.000 2.492 136 Y HA 0.698 5.254 4.550 0.009 0.000 0.346 136 Y C 0.954 177.002 175.900 0.247 0.000 0.997 136 Y CA -2.065 56.261 58.100 0.376 0.000 1.025 136 Y CB 1.158 39.749 38.460 0.219 0.000 1.263 136 Y HN -0.154 nan 8.280 nan 0.000 0.454 137 K N 1.802 122.349 120.400 0.245 0.000 2.081 137 K HA -0.257 4.068 4.320 0.010 0.000 0.222 137 K C 0.475 177.051 176.600 -0.040 0.000 1.055 137 K CA 2.370 58.635 56.287 -0.038 0.000 0.954 137 K CB -0.520 31.953 32.500 -0.045 0.000 0.732 137 K HN 1.070 nan 8.250 nan 0.000 0.458 138 S N -1.567 114.206 115.700 0.121 0.000 3.585 138 S HA -0.243 4.233 4.470 0.010 0.000 0.857 138 S C 0.649 175.202 174.600 -0.079 0.000 1.245 138 S CA 0.795 58.999 58.200 0.006 0.000 0.772 138 S CB -0.739 62.313 63.200 -0.246 0.000 0.607 138 S HN 0.493 nan 8.310 nan 0.000 0.287 139 W N 3.499 124.748 121.300 -0.084 0.000 2.467 139 W HA -0.042 4.624 4.660 0.010 0.000 0.275 139 W C 1.801 178.308 176.519 -0.020 0.000 1.239 139 W CA 1.591 58.932 57.345 -0.007 0.000 1.266 139 W CB -0.414 29.049 29.460 0.006 0.000 1.112 139 W HN 1.060 nan 8.180 nan 0.000 0.576 140 E N 1.072 121.193 120.200 -0.132 0.000 2.072 140 E HA -0.146 4.210 4.350 0.010 0.000 0.191 140 E C 2.231 178.635 176.600 -0.327 0.000 0.985 140 E CA 2.356 58.651 56.400 -0.174 0.000 0.801 140 E CB -0.725 28.850 29.700 -0.208 0.000 0.750 140 E HN 0.067 nan 8.360 nan 0.000 0.452 141 A N 0.174 122.642 122.820 -0.586 0.000 1.865 141 A HA -0.146 4.180 4.320 0.010 0.000 0.217 141 A C 2.287 179.652 177.584 -0.364 0.000 1.191 141 A CA 1.623 53.371 52.037 -0.483 0.000 0.623 141 A CB -1.147 17.584 19.000 -0.448 0.000 0.826 141 A HN 0.492 nan 8.150 nan 0.000 0.444 142 F N 1.991 121.643 119.950 -0.497 0.000 2.102 142 F HA -0.196 4.336 4.527 0.009 0.000 0.298 142 F C 2.678 178.146 175.800 -0.553 0.000 1.105 142 F CA 2.297 59.966 58.000 -0.551 0.000 1.239 142 F CB -0.340 38.215 39.000 -0.740 0.000 0.991 142 F HN 0.300 nan 8.300 nan 0.000 0.474 143 S N -0.550 114.667 115.700 -0.805 0.000 2.414 143 S HA -0.071 4.405 4.470 0.010 0.000 0.227 143 S C 1.029 175.428 174.600 -0.335 0.000 1.022 143 S CA 0.250 58.069 58.200 -0.635 0.000 0.958 143 S CB -0.805 62.204 63.200 -0.318 0.000 0.797 143 S HN 0.391 nan 8.310 nan 0.000 0.493 144 N N 1.895 120.497 118.700 -0.164 0.000 2.399 144 N HA 0.195 4.941 4.740 0.010 0.000 0.259 144 N C 0.329 175.867 175.510 0.046 0.000 1.160 144 N CA -0.053 53.031 53.050 0.057 0.000 0.946 144 N CB 0.399 39.102 38.487 0.360 0.000 1.156 144 N HN 0.399 nan 8.380 nan 0.000 0.489 145 L N 1.799 123.000 121.223 -0.037 0.000 2.610 145 L HA 0.016 4.362 4.340 0.010 0.000 0.232 145 L C 1.707 178.654 176.870 0.128 0.000 1.149 145 L CA 0.234 55.055 54.840 -0.032 0.000 0.872 145 L CB 0.013 42.017 42.059 -0.092 0.000 0.992 145 L HN 0.411 nan 8.230 nan 0.000 0.447 146 S N -1.457 114.293 115.700 0.084 0.000 2.496 146 S HA 0.040 4.516 4.470 0.010 0.000 0.224 146 S C 0.280 174.892 174.600 0.019 0.000 0.996 146 S CA 0.248 58.469 58.200 0.035 0.000 0.927 146 S CB -0.063 63.141 63.200 0.005 0.000 0.774 146 S HN 0.222 nan 8.310 nan 0.000 0.524 147 Y N 0.099 120.379 120.300 -0.034 0.000 2.320 147 Y HA 0.405 4.961 4.550 0.010 0.000 0.324 147 Y C -0.026 175.795 175.900 -0.131 0.000 1.190 147 Y CA -1.136 56.798 58.100 -0.276 0.000 1.215 147 Y CB 0.402 38.697 38.460 -0.275 0.000 1.221 147 Y HN 0.026 nan 8.280 nan 0.000 0.486 148 Y N 0.650 120.963 120.300 0.023 0.000 2.304 148 Y HA 0.158 4.714 4.550 0.010 0.000 0.327 148 Y C 1.004 176.918 175.900 0.024 0.000 1.209 148 Y CA -0.225 57.895 58.100 0.033 0.000 1.299 148 Y CB 0.976 39.430 38.460 -0.011 0.000 1.249 148 Y HN 0.597 nan 8.280 nan 0.000 0.519 149 T N 2.761 117.434 114.554 0.198 0.000 2.729 149 T HA 0.384 4.740 4.350 0.010 0.000 0.298 149 T C -0.320 174.429 174.700 0.082 0.000 1.013 149 T CA -0.577 61.570 62.100 0.078 0.000 0.957 149 T CB 0.321 69.208 68.868 0.033 0.000 1.130 149 T HN 0.426 nan 8.240 nan 0.000 0.526 150 R N 0.335 120.893 120.500 0.096 0.000 2.575 150 R HA 0.593 4.938 4.340 0.010 0.000 0.293 150 R C 0.692 177.123 176.300 0.218 0.000 0.983 150 R CA -0.415 55.760 56.100 0.126 0.000 0.887 150 R CB 1.300 31.659 30.300 0.098 0.000 1.184 150 R HN 0.708 nan 8.270 nan 0.000 0.445 151 A N 3.382 126.387 122.820 0.308 0.000 1.968 151 A HA 0.145 4.471 4.320 0.010 0.000 0.217 151 A C 0.603 178.298 177.584 0.184 0.000 1.169 151 A CA 1.042 53.307 52.037 0.381 0.000 0.638 151 A CB 0.225 19.672 19.000 0.745 0.000 0.812 151 A HN 0.475 nan 8.150 nan 0.000 0.446 152 L N 0.064 121.338 121.223 0.085 0.000 2.422 152 L HA 0.376 4.722 4.340 0.010 0.000 0.264 152 L C -2.530 174.200 176.870 -0.233 0.000 0.984 152 L CA -2.561 52.170 54.840 -0.181 0.000 0.819 152 L CB 2.824 44.590 42.059 -0.487 0.000 1.330 152 L HN 0.006 nan 8.230 nan 0.000 0.410 153 P HA 0.148 nan 4.420 nan 0.000 0.270 153 P C -2.713 174.437 177.300 -0.250 0.000 1.223 153 P CA -1.014 61.794 63.100 -0.486 0.000 0.785 153 P CB -0.154 31.086 31.700 -0.767 0.000 0.923 154 P HA 0.068 nan 4.420 nan 0.000 0.282 154 P C -0.357 176.904 177.300 -0.065 0.000 1.286 154 P CA -0.122 62.936 63.100 -0.070 0.000 0.777 154 P CB 0.411 32.093 31.700 -0.029 0.000 1.184 155 V N 0.042 119.950 119.914 -0.009 0.000 2.481 155 V HA 0.369 4.495 4.120 0.010 0.000 0.286 155 V C 0.771 176.868 176.094 0.005 0.000 1.042 155 V CA -0.728 61.568 62.300 -0.006 0.000 0.928 155 V CB 0.691 32.529 31.823 0.025 0.000 0.986 155 V HN 0.723 nan 8.190 nan 0.000 0.462 156 A N 3.213 126.034 122.820 0.000 0.000 2.565 156 A HA 0.069 4.395 4.320 0.010 0.000 0.237 156 A C 0.996 178.597 177.584 0.028 0.000 1.053 156 A CA -0.062 51.986 52.037 0.018 0.000 0.755 156 A CB -0.122 18.891 19.000 0.022 0.000 0.980 156 A HN 0.912 nan 8.150 nan 0.000 0.506 157 D N 0.648 121.068 120.400 0.034 0.000 2.264 157 D HA -0.095 4.550 4.640 0.010 0.000 0.208 157 D C 0.964 177.286 176.300 0.037 0.000 0.966 157 D CA 1.642 55.664 54.000 0.037 0.000 0.864 157 D CB 0.078 40.900 40.800 0.037 0.000 0.933 157 D HN 0.764 nan 8.370 nan 0.000 0.499 158 D N -0.172 120.252 120.400 0.039 0.000 2.395 158 D HA -0.029 4.617 4.640 0.010 0.000 0.226 158 D C -0.114 176.208 176.300 0.037 0.000 1.146 158 D CA -0.375 53.650 54.000 0.041 0.000 0.830 158 D CB -0.853 39.978 40.800 0.051 0.000 0.958 158 D HN -0.020 nan 8.370 nan 0.000 0.501 159 c N 2.208 120.826 118.600 0.031 0.000 2.605 159 c HA 0.220 4.795 4.570 0.010 0.000 0.404 159 c C -0.093 174.012 174.090 0.026 0.000 1.284 159 c CA -1.035 55.308 56.329 0.024 0.000 2.199 159 c CB 1.513 44.033 42.510 0.017 0.000 2.647 159 c HN 0.296 nan 8.230 nan 0.000 0.604 160 P HA -0.049 nan 4.420 nan 0.000 0.215 160 P C 0.394 177.709 177.300 0.024 0.000 1.157 160 P CA 1.541 64.655 63.100 0.023 0.000 0.859 160 P CB -0.133 31.580 31.700 0.020 0.000 0.786 161 T N -3.762 110.808 114.554 0.025 0.000 2.855 161 T HA 0.381 4.737 4.350 0.010 0.000 0.281 161 T C -2.075 172.648 174.700 0.038 0.000 1.007 161 T CA -2.409 59.710 62.100 0.031 0.000 1.009 161 T CB 1.836 70.724 68.868 0.033 0.000 0.983 161 T HN -0.116 nan 8.240 nan 0.000 0.455 162 P HA -0.043 nan 4.420 nan 0.000 0.231 162 P C 0.602 177.946 177.300 0.075 0.000 1.154 162 P CA 0.749 63.884 63.100 0.057 0.000 0.762 162 P CB 0.049 31.782 31.700 0.055 0.000 0.790 163 M N -2.472 117.169 119.600 0.068 0.000 2.340 163 M HA 0.282 4.768 4.480 0.010 0.000 0.345 163 M C 1.176 177.499 176.300 0.039 0.000 1.008 163 M CA 0.376 55.721 55.300 0.075 0.000 0.987 163 M CB 0.990 33.648 32.600 0.095 0.000 1.598 163 M HN 0.108 nan 8.290 nan 0.000 0.569 164 G N 0.446 109.262 108.800 0.027 0.000 2.130 164 G HA2 -0.201 3.764 3.960 0.010 0.000 0.222 164 G HA3 -0.201 3.764 3.960 0.010 0.000 0.222 164 G C 0.199 175.102 174.900 0.006 0.000 1.694 164 G CA 0.114 45.216 45.100 0.004 0.000 1.432 164 G HN 0.073 nan 8.290 nan 0.000 0.476 165 V N 1.602 121.516 119.914 -0.000 0.000 3.359 165 V HA 0.404 4.530 4.120 0.010 0.000 0.245 165 V C 1.156 177.258 176.094 0.014 0.000 1.247 165 V CA 1.604 63.906 62.300 0.003 0.000 1.145 165 V CB 0.244 32.060 31.823 -0.011 0.000 0.906 165 V HN 0.412 nan 8.190 nan 0.000 0.464 166 K N 0.254 120.664 120.400 0.017 0.000 2.168 166 K HA 0.513 4.838 4.320 0.010 0.000 0.258 166 K C 0.481 177.109 176.600 0.047 0.000 1.010 166 K CA 0.820 57.125 56.287 0.029 0.000 0.929 166 K CB 0.908 33.424 32.500 0.027 0.000 0.998 166 K HN 0.468 nan 8.250 nan 0.000 0.479 167 G N 1.399 110.232 108.800 0.056 0.000 2.698 167 G HA2 -0.246 3.720 3.960 0.010 0.000 0.225 167 G HA3 -0.246 3.720 3.960 0.010 0.000 0.225 167 G C -0.833 174.096 174.900 0.048 0.000 1.345 167 G CA -0.701 44.440 45.100 0.069 0.000 0.871 167 G HN 0.676 nan 8.290 nan 0.000 0.540 168 N N -0.258 118.467 118.700 0.042 0.000 2.476 168 N HA 0.283 5.029 4.740 0.010 0.000 0.275 168 N C 1.491 177.012 175.510 0.018 0.000 1.190 168 N CA -0.252 52.812 53.050 0.024 0.000 0.977 168 N CB 1.492 39.986 38.487 0.011 0.000 1.200 168 N HN 0.573 nan 8.380 nan 0.000 0.515 169 K N 0.643 121.051 120.400 0.013 0.000 2.189 169 K HA -0.180 4.146 4.320 0.010 0.000 0.207 169 K C -0.458 176.147 176.600 0.009 0.000 1.046 169 K CA 1.758 58.052 56.287 0.012 0.000 0.928 169 K CB -0.017 32.488 32.500 0.008 0.000 0.720 169 K HN 0.566 nan 8.250 nan 0.000 0.458 170 E N -1.135 119.064 120.200 -0.002 0.000 2.383 170 E HA 0.314 4.670 4.350 0.010 0.000 0.275 170 E C -1.210 175.370 176.600 -0.035 0.000 0.918 170 E CA -0.818 55.575 56.400 -0.011 0.000 0.764 170 E CB 1.302 30.991 29.700 -0.017 0.000 1.252 170 E HN -0.195 nan 8.360 nan 0.000 0.449 171 L N 2.425 123.622 121.223 -0.043 0.000 2.466 171 L HA 0.396 4.741 4.340 0.010 0.000 0.257 171 L C -1.791 174.965 176.870 -0.189 0.000 1.189 171 L CA -1.795 52.977 54.840 -0.113 0.000 0.813 171 L CB -0.678 41.346 42.059 -0.058 0.000 1.118 171 L HN 0.517 nan 8.230 nan 0.000 0.471 172 P HA -0.002 nan 4.420 nan 0.000 0.271 172 P C -0.714 176.475 177.300 -0.185 0.000 1.218 172 P CA -0.487 62.425 63.100 -0.314 0.000 0.780 172 P CB 0.461 31.844 31.700 -0.528 0.000 0.901 173 D N 1.503 121.836 120.400 -0.111 0.000 2.502 173 D HA -0.061 4.585 4.640 0.010 0.000 0.249 173 D C 1.247 177.524 176.300 -0.038 0.000 1.188 173 D CA 0.407 54.371 54.000 -0.060 0.000 0.890 173 D CB 0.456 41.230 40.800 -0.043 0.000 1.140 173 D HN 0.210 nan 8.370 nan 0.000 0.505 174 S N 3.628 119.319 115.700 -0.014 0.000 2.387 174 S HA -0.320 4.156 4.470 0.010 0.000 0.230 174 S C 1.749 176.361 174.600 0.021 0.000 1.035 174 S CA 1.206 59.418 58.200 0.019 0.000 1.014 174 S CB -0.297 62.916 63.200 0.022 0.000 0.836 174 S HN 0.518 nan 8.310 nan 0.000 0.466 175 K N 1.769 122.173 120.400 0.006 0.000 2.026 175 K HA -0.054 4.272 4.320 0.010 0.000 0.208 175 K C 2.053 178.656 176.600 0.004 0.000 1.048 175 K CA 1.830 58.120 56.287 0.005 0.000 0.929 175 K CB -0.617 31.881 32.500 -0.003 0.000 0.713 175 K HN 0.595 nan 8.250 nan 0.000 0.439 176 E N -0.348 119.849 120.200 -0.005 0.000 2.031 176 E HA -0.151 4.204 4.350 0.010 0.000 0.193 176 E C 1.934 178.538 176.600 0.008 0.000 0.994 176 E CA 1.628 58.023 56.400 -0.009 0.000 0.800 176 E CB -0.106 29.578 29.700 -0.026 0.000 0.752 176 E HN 0.090 nan 8.360 nan 0.000 0.447 177 V N 2.390 122.319 119.914 0.025 0.000 2.282 177 V HA -0.306 3.819 4.120 0.010 0.000 0.249 177 V C 2.397 178.522 176.094 0.053 0.000 1.057 177 V CA 1.619 63.962 62.300 0.072 0.000 1.032 177 V CB -0.711 31.198 31.823 0.142 0.000 0.645 177 V HN 0.375 nan 8.190 nan 0.000 0.447 178 L N 0.160 121.412 121.223 0.049 0.000 1.956 178 L HA -0.265 4.081 4.340 0.010 0.000 0.216 178 L C 2.661 179.545 176.870 0.023 0.000 1.073 178 L CA 2.584 57.451 54.840 0.044 0.000 0.762 178 L CB -0.714 41.371 42.059 0.043 0.000 0.889 178 L HN 0.460 nan 8.230 nan 0.000 0.433 179 E N -0.158 120.049 120.200 0.013 0.000 2.023 179 E HA -0.266 4.090 4.350 0.010 0.000 0.196 179 E C 2.132 178.729 176.600 -0.004 0.000 1.003 179 E CA 1.739 58.140 56.400 0.002 0.000 0.809 179 E CB -0.098 29.601 29.700 -0.003 0.000 0.755 179 E HN 0.519 nan 8.360 nan 0.000 0.449 180 K N 0.250 120.647 120.400 -0.005 0.000 2.063 180 K HA -0.138 4.188 4.320 0.010 0.000 0.208 180 K C 2.111 178.699 176.600 -0.019 0.000 1.048 180 K CA 1.844 58.123 56.287 -0.014 0.000 0.928 180 K CB 0.030 32.520 32.500 -0.017 0.000 0.713 180 K HN 0.199 nan 8.250 nan 0.000 0.442 181 V N -3.140 116.766 119.914 -0.013 0.000 3.502 181 V HA 0.184 4.310 4.120 0.010 0.000 0.288 181 V C 1.245 177.321 176.094 -0.030 0.000 1.461 181 V CA -0.059 62.225 62.300 -0.027 0.000 1.029 181 V CB -0.096 31.708 31.823 -0.033 0.000 0.843 181 V HN 0.098 nan 8.190 nan 0.000 0.438 182 L N -0.172 121.042 121.223 -0.015 0.000 2.347 182 L HA 0.400 4.746 4.340 0.010 0.000 0.196 182 L C 1.094 177.964 176.870 0.000 0.000 1.072 182 L CA 0.209 55.042 54.840 -0.012 0.000 0.817 182 L CB 0.086 42.151 42.059 0.010 0.000 1.029 182 L HN 0.196 nan 8.230 nan 0.000 0.478 183 L N 1.425 122.651 121.223 0.006 0.000 2.529 183 L HA -0.054 4.292 4.340 0.010 0.000 0.287 183 L C 0.789 177.658 176.870 -0.002 0.000 1.241 183 L CA 0.328 55.171 54.840 0.005 0.000 0.857 183 L CB 0.091 42.150 42.059 -0.000 0.000 1.113 183 L HN 0.243 nan 8.230 nan 0.000 0.504 184 R N 2.465 122.968 120.500 0.005 0.000 2.308 184 R HA 0.212 4.558 4.340 0.010 0.000 0.305 184 R C 0.272 176.574 176.300 0.005 0.000 1.053 184 R CA -0.634 55.470 56.100 0.006 0.000 0.957 184 R CB 0.892 31.213 30.300 0.036 0.000 1.022 184 R HN 0.611 nan 8.270 nan 0.000 0.461 185 R N 2.041 122.539 120.500 -0.002 0.000 1.864 185 R HA 0.176 4.522 4.340 0.010 0.000 0.174 185 R C 0.144 176.453 176.300 0.016 0.000 1.773 185 R CA 0.304 56.404 56.100 -0.000 0.000 1.381 185 R CB -0.659 29.634 30.300 -0.011 0.000 1.066 185 R HN 0.575 nan 8.270 nan 0.000 0.482 186 E N 1.486 121.692 120.200 0.009 0.000 2.197 186 E HA 0.129 4.485 4.350 0.010 0.000 0.281 186 E C -1.043 175.580 176.600 0.038 0.000 0.995 186 E CA -0.796 55.623 56.400 0.033 0.000 0.808 186 E CB 0.983 30.689 29.700 0.010 0.000 1.093 186 E HN -0.032 nan 8.360 nan 0.000 0.394 187 F N 5.318 125.248 119.950 -0.033 0.000 2.590 187 F HA 0.044 4.577 4.527 0.011 0.000 0.389 187 F C -0.063 175.713 175.800 -0.041 0.000 1.049 187 F CA 0.247 58.225 58.000 -0.036 0.000 1.199 187 F CB 0.100 39.076 39.000 -0.041 0.000 1.058 187 F HN 0.314 nan 8.300 nan 0.000 0.556 188 I N 9.631 129.734 120.570 -0.778 0.000 2.306 188 I HA 0.234 4.410 4.170 0.010 0.000 0.288 188 I C -2.061 173.490 176.117 -0.944 0.000 1.036 188 I CA -2.031 58.894 61.300 -0.625 0.000 1.221 188 I CB 0.856 38.630 38.000 -0.376 0.000 1.385 188 I HN 0.428 nan 8.210 nan 0.000 0.472 189 P HA 0.047 nan 4.420 nan 0.000 0.274 189 P C -0.820 176.315 177.300 -0.274 0.000 1.231 189 P CA -0.284 62.573 63.100 -0.405 0.000 0.790 189 P CB 1.025 32.718 31.700 -0.012 0.000 0.951 190 D N 3.136 123.414 120.400 -0.204 0.000 2.343 190 D HA 0.065 4.711 4.640 0.010 0.000 0.255 190 D C -1.153 175.038 176.300 -0.181 0.000 1.187 190 D CA -2.006 51.860 54.000 -0.223 0.000 0.875 190 D CB 0.439 41.087 40.800 -0.253 0.000 1.136 190 D HN 0.156 nan 8.370 nan 0.000 0.469 191 P HA -0.187 nan 4.420 nan 0.000 0.220 191 P C 1.190 178.391 177.300 -0.166 0.000 1.148 191 P CA 0.960 63.967 63.100 -0.155 0.000 0.803 191 P CB 0.277 31.884 31.700 -0.155 0.000 0.782 192 Q N -0.571 119.088 119.800 -0.236 0.000 2.224 192 Q HA 0.001 4.347 4.340 0.010 0.000 0.203 192 Q C 1.276 177.173 176.000 -0.171 0.000 0.970 192 Q CA 1.684 57.320 55.803 -0.277 0.000 0.865 192 Q CB -0.374 28.093 28.738 -0.452 0.000 0.922 192 Q HN 0.325 nan 8.270 nan 0.000 0.445 193 G N -0.873 107.864 108.800 -0.104 0.000 2.192 193 G HA2 -0.198 3.768 3.960 0.010 0.000 0.193 193 G HA3 -0.198 3.768 3.960 0.010 0.000 0.193 193 G C -0.066 174.856 174.900 0.038 0.000 0.999 193 G CA 0.070 45.174 45.100 0.007 0.000 0.659 193 G HN 0.247 nan 8.290 nan 0.000 0.503 194 S N 1.862 117.536 115.700 -0.044 0.000 2.673 194 S HA 0.326 4.801 4.470 0.010 0.000 0.308 194 S C 0.792 175.372 174.600 -0.033 0.000 1.246 194 S CA 0.791 58.879 58.200 -0.186 0.000 1.077 194 S CB 0.352 63.248 63.200 -0.507 0.000 0.814 194 S HN 0.949 nan 8.310 nan 0.000 0.503 195 N N 2.320 121.055 118.700 0.057 0.000 2.604 195 N HA 0.359 5.105 4.740 0.010 0.000 0.297 195 N C 0.455 176.062 175.510 0.162 0.000 1.266 195 N CA -0.987 52.132 53.050 0.115 0.000 0.961 195 N CB 0.038 38.606 38.487 0.135 0.000 1.166 195 N HN 0.245 nan 8.380 nan 0.000 0.601 196 M N -0.672 118.982 119.600 0.090 0.000 2.659 196 M HA 0.119 4.605 4.480 0.010 0.000 0.243 196 M C 1.079 177.465 176.300 0.144 0.000 1.111 196 M CA 0.635 55.883 55.300 -0.086 0.000 1.070 196 M CB -1.241 31.081 32.600 -0.463 0.000 1.525 196 M HN 0.692 nan 8.290 nan 0.000 0.517 197 M N -0.914 118.903 119.600 0.363 0.000 2.325 197 M HA -0.014 4.472 4.480 0.010 0.000 0.265 197 M C 1.761 178.522 176.300 0.768 0.000 1.094 197 M CA 1.165 56.802 55.300 0.562 0.000 1.161 197 M CB -0.332 32.514 32.600 0.410 0.000 1.358 197 M HN 0.163 nan 8.290 nan 0.000 0.446 198 F N 0.670 120.919 119.950 0.498 0.000 2.060 198 F HA 0.003 4.536 4.527 0.010 0.000 0.295 198 F C 2.101 178.075 175.800 0.289 0.000 1.120 198 F CA 1.760 59.925 58.000 0.274 0.000 1.205 198 F CB -1.013 38.006 39.000 0.032 0.000 0.986 198 F HN 0.152 nan 8.300 nan 0.000 0.470 199 A N 0.534 123.618 122.820 0.439 0.000 1.896 199 A HA -0.277 4.049 4.320 0.010 0.000 0.220 199 A C 2.116 179.717 177.584 0.029 0.000 1.206 199 A CA 2.352 54.502 52.037 0.189 0.000 0.647 199 A CB -1.727 17.238 19.000 -0.058 0.000 0.828 199 A HN 0.480 nan 8.150 nan 0.000 0.455 200 F N -1.885 118.203 119.950 0.229 0.000 2.325 200 F HA 0.021 4.554 4.527 0.011 0.000 0.299 200 F C 1.916 177.867 175.800 0.253 0.000 1.090 200 F CA 0.617 58.768 58.000 0.251 0.000 1.392 200 F CB -0.725 38.457 39.000 0.304 0.000 1.053 200 F HN 0.356 nan 8.300 nan 0.000 0.521 201 F N 0.685 120.778 119.950 0.240 0.000 2.113 201 F HA -0.078 4.454 4.527 0.009 0.000 0.297 201 F C 2.353 178.017 175.800 -0.227 0.000 1.103 201 F CA 1.329 59.131 58.000 -0.330 0.000 1.248 201 F CB -0.589 38.248 39.000 -0.272 0.000 0.999 201 F HN -0.096 nan 8.300 nan 0.000 0.475 202 A N -0.135 122.732 122.820 0.077 0.000 1.940 202 A HA -0.265 4.061 4.320 0.010 0.000 0.219 202 A C 2.238 179.784 177.584 -0.064 0.000 1.176 202 A CA 1.911 53.995 52.037 0.078 0.000 0.631 202 A CB -0.989 18.144 19.000 0.223 0.000 0.814 202 A HN 0.616 nan 8.150 nan 0.000 0.446 203 Q N -1.534 118.234 119.800 -0.053 0.000 2.016 203 Q HA -0.240 4.106 4.340 0.010 0.000 0.200 203 Q C 2.089 177.900 176.000 -0.315 0.000 0.978 203 Q CA 1.893 57.577 55.803 -0.198 0.000 0.833 203 Q CB -0.253 28.393 28.738 -0.152 0.000 0.895 203 Q HN 0.875 nan 8.270 nan 0.000 0.427 204 H N -0.216 118.603 119.070 -0.418 0.000 2.253 204 H HA -0.195 4.367 4.556 0.010 0.000 0.296 204 H C 1.704 176.871 175.328 -0.269 0.000 1.074 204 H CA 2.259 58.011 56.048 -0.494 0.000 1.263 204 H CB -0.725 28.727 29.762 -0.517 0.000 1.363 204 H HN 0.310 nan 8.280 nan 0.000 0.489 205 F N 1.358 120.882 119.950 -0.710 0.000 2.025 205 F HA -0.278 4.255 4.527 0.009 0.000 0.297 205 F C 2.761 178.039 175.800 -0.871 0.000 1.132 205 F CA 2.858 60.384 58.000 -0.790 0.000 1.191 205 F CB -1.319 37.051 39.000 -1.050 0.000 0.963 205 F HN 0.394 nan 8.300 nan 0.000 0.481 206 T N -2.589 111.271 114.554 -1.157 0.000 2.929 206 T HA -0.229 4.127 4.350 0.010 0.000 0.271 206 T C 1.501 175.365 174.700 -1.393 0.000 1.085 206 T CA 1.740 62.781 62.100 -1.764 0.000 1.125 206 T CB -1.028 67.181 68.868 -1.099 0.000 0.874 206 T HN 0.462 nan 8.240 nan 0.000 0.494 207 H N 1.729 120.352 119.070 -0.745 0.000 2.563 207 H HA 0.120 4.681 4.556 0.010 0.000 0.272 207 H C 2.415 177.537 175.328 -0.343 0.000 1.005 207 H CA 0.947 56.795 56.048 -0.334 0.000 1.171 207 H CB -0.227 29.567 29.762 0.055 0.000 1.351 207 H HN 0.773 nan 8.280 nan 0.000 0.602 208 Q N -0.214 119.189 119.800 -0.663 0.000 2.204 208 Q HA -0.070 4.276 4.340 0.010 0.000 0.198 208 Q C 1.156 176.850 176.000 -0.510 0.000 0.946 208 Q CA 1.076 56.497 55.803 -0.638 0.000 0.859 208 Q CB -0.302 27.790 28.738 -1.077 0.000 0.946 208 Q HN 0.551 nan 8.270 nan 0.000 0.474 209 F N -1.280 118.304 119.950 -0.610 0.000 2.505 209 F HA 0.384 4.916 4.527 0.009 0.000 0.289 209 F C 0.288 175.811 175.800 -0.463 0.000 1.101 209 F CA -0.853 56.793 58.000 -0.590 0.000 1.446 209 F CB -0.108 38.475 39.000 -0.695 0.000 1.123 209 F HN -0.216 nan 8.300 nan 0.000 0.564 210 F N 3.600 123.343 119.950 -0.345 0.000 2.405 210 F HA 0.420 4.953 4.527 0.010 0.000 0.358 210 F C 0.106 175.727 175.800 -0.297 0.000 1.151 210 F CA -1.348 56.487 58.000 -0.274 0.000 1.161 210 F CB 0.335 38.992 39.000 -0.572 0.000 1.245 210 F HN 0.001 nan 8.300 nan 0.000 0.545 211 K N 2.125 122.562 120.400 0.061 0.000 3.157 211 K HA 0.155 4.481 4.320 0.010 0.000 0.173 211 K C -0.323 176.233 176.600 -0.074 0.000 1.127 211 K CA -0.349 55.909 56.287 -0.049 0.000 0.849 211 K CB 0.855 33.285 32.500 -0.116 0.000 1.038 211 K HN 0.339 nan 8.250 nan 0.000 0.603 212 T N 1.700 116.235 114.554 -0.031 0.000 2.891 212 T HA -0.101 4.255 4.350 0.010 0.000 0.296 212 T C 0.231 174.695 174.700 -0.393 0.000 1.025 212 T CA 0.625 62.602 62.100 -0.204 0.000 1.149 212 T CB 0.250 68.911 68.868 -0.346 0.000 1.007 212 T HN 0.252 nan 8.240 nan 0.000 0.528 213 D N 1.762 122.001 120.400 -0.270 0.000 2.494 213 D HA 0.093 4.739 4.640 0.010 0.000 0.217 213 D C 0.747 176.948 176.300 -0.165 0.000 1.153 213 D CA -0.357 53.532 54.000 -0.185 0.000 0.954 213 D CB 0.103 40.821 40.800 -0.136 0.000 1.034 213 D HN 0.600 nan 8.370 nan 0.000 0.518 214 H N 1.146 120.229 119.070 0.023 0.000 2.568 214 H HA -0.047 4.515 4.556 0.010 0.000 0.281 214 H C 1.125 176.454 175.328 0.002 0.000 1.028 214 H CA 0.768 56.834 56.048 0.029 0.000 1.199 214 H CB 0.593 30.373 29.762 0.030 0.000 1.352 214 H HN 0.129 nan 8.280 nan 0.000 0.605 215 K N -0.309 120.112 120.400 0.035 0.000 2.211 215 K HA 0.068 4.394 4.320 0.010 0.000 0.201 215 K C 1.935 178.492 176.600 -0.072 0.000 1.052 215 K CA 0.505 56.784 56.287 -0.013 0.000 0.973 215 K CB 0.406 32.880 32.500 -0.043 0.000 0.766 215 K HN 0.052 nan 8.250 nan 0.000 0.466 216 R N -0.663 119.754 120.500 -0.138 0.000 2.075 216 R HA 0.304 4.650 4.340 0.010 0.000 0.220 216 R C 0.369 176.627 176.300 -0.070 0.000 1.118 216 R CA 0.951 56.865 56.100 -0.310 0.000 0.986 216 R CB 0.383 30.224 30.300 -0.765 0.000 0.884 216 R HN 0.275 nan 8.270 nan 0.000 0.439 217 G N -0.679 108.186 108.800 0.108 0.000 2.347 217 G HA2 0.021 3.987 3.960 0.010 0.000 0.321 217 G HA3 0.021 3.987 3.960 0.010 0.000 0.321 217 G C -2.994 172.060 174.900 0.257 0.000 1.412 217 G CA -1.085 44.145 45.100 0.217 0.000 0.990 217 G HN -0.082 nan 8.290 nan 0.000 0.637 218 P HA 0.431 nan 4.420 nan 0.000 0.272 218 P C 1.060 178.459 177.300 0.166 0.000 1.230 218 P CA 1.658 64.858 63.100 0.166 0.000 0.788 218 P CB 1.277 33.049 31.700 0.120 0.000 0.949 219 G N 0.255 109.182 108.800 0.212 0.000 2.238 219 G HA2 -0.190 3.776 3.960 0.010 0.000 0.217 219 G HA3 -0.190 3.776 3.960 0.010 0.000 0.217 219 G C -0.347 174.432 174.900 -0.202 0.000 0.996 219 G CA -0.452 44.688 45.100 0.066 0.000 0.632 219 G HN 0.429 nan 8.290 nan 0.000 0.503 220 F N 1.294 121.232 119.950 -0.020 0.000 2.469 220 F HA 0.747 5.280 4.527 0.010 0.000 0.332 220 F C 0.569 176.064 175.800 -0.508 0.000 1.103 220 F CA -0.095 57.740 58.000 -0.276 0.000 0.979 220 F CB 2.365 41.208 39.000 -0.262 0.000 1.137 220 F HN 0.053 nan 8.300 nan 0.000 0.463 221 T N 1.648 115.872 114.554 -0.551 0.000 2.942 221 T HA 0.494 4.850 4.350 0.010 0.000 0.289 221 T C 0.683 175.171 174.700 -0.354 0.000 1.044 221 T CA -0.518 61.147 62.100 -0.725 0.000 1.023 221 T CB 1.262 69.441 68.868 -1.148 0.000 1.123 221 T HN 0.749 nan 8.240 nan 0.000 0.512 222 R N 0.713 121.040 120.500 -0.289 0.000 2.446 222 R HA 0.248 4.594 4.340 0.010 0.000 0.254 222 R C 1.099 177.287 176.300 -0.188 0.000 0.918 222 R CA -0.119 55.866 56.100 -0.192 0.000 1.069 222 R CB 0.741 30.952 30.300 -0.149 0.000 1.194 222 R HN 0.626 nan 8.270 nan 0.000 0.534 223 G N 1.598 110.250 108.800 -0.247 0.000 3.343 223 G HA2 0.176 4.142 3.960 0.010 0.000 0.279 223 G HA3 0.176 4.142 3.960 0.010 0.000 0.279 223 G C 0.734 175.501 174.900 -0.221 0.000 0.919 223 G CA -0.377 44.591 45.100 -0.220 0.000 1.812 223 G HN 0.120 nan 8.290 nan 0.000 0.584 224 L N 1.085 122.242 121.223 -0.111 0.000 2.642 224 L HA 0.020 4.366 4.340 0.010 0.000 0.236 224 L C 2.370 179.301 176.870 0.103 0.000 1.169 224 L CA 0.645 55.503 54.840 0.029 0.000 0.851 224 L CB 0.097 42.158 42.059 0.003 0.000 0.968 224 L HN 0.490 nan 8.230 nan 0.000 0.453 225 G N -2.498 106.309 108.800 0.011 0.000 3.042 225 G HA2 -0.060 3.906 3.960 0.010 0.000 0.212 225 G HA3 -0.060 3.906 3.960 0.010 0.000 0.212 225 G C 0.639 175.569 174.900 0.049 0.000 1.166 225 G CA -0.328 44.780 45.100 0.013 0.000 0.767 225 G HN 0.574 nan 8.290 nan 0.000 0.546 226 H N -0.386 118.610 119.070 -0.123 0.000 2.580 226 H HA -0.205 4.356 4.556 0.010 0.000 0.316 226 H C 1.187 176.384 175.328 -0.219 0.000 1.073 226 H CA 0.922 56.879 56.048 -0.151 0.000 1.135 226 H CB -1.118 28.557 29.762 -0.145 0.000 1.437 226 H HN 0.691 nan 8.280 nan 0.000 0.404 227 G N -1.597 107.116 108.800 -0.145 0.000 2.335 227 G HA2 0.210 4.176 3.960 0.010 0.000 0.291 227 G HA3 0.210 4.176 3.960 0.010 0.000 0.291 227 G C -0.637 174.207 174.900 -0.092 0.000 1.261 227 G CA -0.322 44.630 45.100 -0.247 0.000 0.871 227 G HN 0.118 nan 8.290 nan 0.000 0.491 228 V N 2.235 122.107 119.914 -0.069 0.000 2.180 228 V HA 0.183 4.308 4.120 0.010 0.000 0.238 228 V C 0.785 176.855 176.094 -0.040 0.000 1.337 228 V CA 1.184 63.480 62.300 -0.006 0.000 1.338 228 V CB -0.383 31.496 31.823 0.092 0.000 1.431 228 V HN 0.741 nan 8.190 nan 0.000 0.498 229 D N 2.210 122.561 120.400 -0.083 0.000 2.379 229 D HA 0.043 4.689 4.640 0.010 0.000 0.208 229 D C 0.911 177.193 176.300 -0.030 0.000 1.065 229 D CA -0.319 53.653 54.000 -0.048 0.000 0.848 229 D CB 0.038 40.811 40.800 -0.045 0.000 0.949 229 D HN 0.340 nan 8.370 nan 0.000 0.509 230 L N 0.670 121.809 121.223 -0.140 0.000 3.717 230 L HA -0.301 4.045 4.340 0.010 0.000 0.411 230 L C 0.724 177.627 176.870 0.055 0.000 1.233 230 L CA 0.623 55.406 54.840 -0.095 0.000 0.917 230 L CB -2.470 39.662 42.059 0.123 0.000 1.902 230 L HN 0.305 nan 8.230 nan 0.000 0.894 231 N N 0.471 119.113 118.700 -0.098 0.000 2.396 231 N HA -0.166 4.580 4.740 0.010 0.000 0.180 231 N C 1.614 177.092 175.510 -0.052 0.000 1.028 231 N CA 1.521 54.553 53.050 -0.029 0.000 0.893 231 N CB -0.370 38.060 38.487 -0.094 0.000 0.967 231 N HN 0.779 nan 8.380 nan 0.000 0.440 232 H N -1.793 117.118 119.070 -0.265 0.000 2.563 232 H HA 0.204 4.766 4.556 0.010 0.000 0.272 232 H C 1.186 176.318 175.328 -0.326 0.000 1.005 232 H CA 0.354 56.167 56.048 -0.392 0.000 1.171 232 H CB 0.029 29.525 29.762 -0.444 0.000 1.351 232 H HN 0.295 nan 8.280 nan 0.000 0.602 233 I N -0.537 119.983 120.570 -0.083 0.000 3.443 233 I HA -0.053 4.123 4.170 0.010 0.000 0.277 233 I C 1.010 176.853 176.117 -0.456 0.000 1.169 233 I CA -0.065 61.012 61.300 -0.371 0.000 1.419 233 I CB 0.165 37.760 38.000 -0.675 0.000 1.331 233 I HN 0.102 nan 8.210 nan 0.000 0.458 234 Y N 1.675 121.975 120.300 0.000 0.000 2.500 234 Y HA 0.449 5.004 4.550 0.010 0.000 0.270 234 Y C 1.165 177.059 175.900 -0.010 0.000 1.134 234 Y CA 0.167 58.284 58.100 0.028 0.000 1.293 234 Y CB -0.069 38.456 38.460 0.108 0.000 1.063 234 Y HN 0.177 nan 8.280 nan 0.000 0.534 235 G N 0.576 109.411 108.800 0.059 0.000 2.712 235 G HA2 -0.176 3.790 3.960 0.010 0.000 0.686 235 G HA3 -0.176 3.790 3.960 0.010 0.000 0.686 235 G C -0.127 174.771 174.900 -0.004 0.000 1.181 235 G CA -0.552 44.547 45.100 -0.001 0.000 0.762 235 G HN 0.158 nan 8.290 nan 0.000 0.641 236 E N -0.503 119.669 120.200 -0.046 0.000 2.216 236 E HA 0.179 4.534 4.350 0.010 0.000 0.192 236 E C 1.819 178.393 176.600 -0.044 0.000 0.988 236 E CA 1.709 58.076 56.400 -0.054 0.000 0.834 236 E CB 0.172 29.825 29.700 -0.077 0.000 0.772 236 E HN 1.041 nan 8.360 nan 0.000 0.479 237 T N -2.992 111.536 114.554 -0.043 0.000 2.916 237 T HA 0.336 4.692 4.350 0.010 0.000 0.292 237 T C 0.900 175.557 174.700 -0.071 0.000 1.055 237 T CA -0.844 61.227 62.100 -0.047 0.000 1.009 237 T CB 1.223 70.069 68.868 -0.037 0.000 1.118 237 T HN -0.081 nan 8.240 nan 0.000 0.497 238 L N 0.462 121.627 121.223 -0.097 0.000 2.042 238 L HA -0.132 4.214 4.340 0.010 0.000 0.210 238 L C 1.866 178.640 176.870 -0.160 0.000 1.076 238 L CA 2.032 56.746 54.840 -0.209 0.000 0.749 238 L CB -0.517 41.458 42.059 -0.140 0.000 0.893 238 L HN 0.770 nan 8.230 nan 0.000 0.432 239 D N -0.783 119.610 120.400 -0.013 0.000 2.117 239 D HA -0.215 4.431 4.640 0.010 0.000 0.197 239 D C 2.169 178.503 176.300 0.057 0.000 0.987 239 D CA 1.071 55.112 54.000 0.068 0.000 0.829 239 D CB -0.073 40.756 40.800 0.049 0.000 0.961 239 D HN 0.214 nan 8.370 nan 0.000 0.460 240 R N 0.484 120.988 120.500 0.006 0.000 2.070 240 R HA -0.151 4.195 4.340 0.010 0.000 0.232 240 R C 2.262 178.565 176.300 0.005 0.000 1.138 240 R CA 1.566 57.669 56.100 0.006 0.000 0.936 240 R CB -0.229 30.061 30.300 -0.016 0.000 0.839 240 R HN 0.151 nan 8.270 nan 0.000 0.429 241 Q N -0.525 119.249 119.800 -0.043 0.000 2.096 241 Q HA -0.263 4.082 4.340 0.010 0.000 0.208 241 Q C 1.848 177.802 176.000 -0.077 0.000 0.993 241 Q CA 1.957 57.718 55.803 -0.070 0.000 0.862 241 Q CB -0.170 28.458 28.738 -0.183 0.000 0.915 241 Q HN 0.558 nan 8.270 nan 0.000 0.416 242 H N 0.182 119.245 119.070 -0.013 0.000 2.421 242 H HA -0.044 4.518 4.556 0.010 0.000 0.298 242 H C 1.877 177.275 175.328 0.117 0.000 1.087 242 H CA 1.434 57.534 56.048 0.087 0.000 1.330 242 H CB 0.140 30.010 29.762 0.179 0.000 1.388 242 H HN 0.278 nan 8.280 nan 0.000 0.526 243 K N 0.041 120.553 120.400 0.186 0.000 2.228 243 K HA 0.042 4.368 4.320 0.010 0.000 0.202 243 K C 1.976 178.625 176.600 0.081 0.000 1.051 243 K CA 0.366 56.730 56.287 0.129 0.000 0.960 243 K CB 0.221 32.774 32.500 0.088 0.000 0.743 243 K HN 0.154 nan 8.250 nan 0.000 0.458 244 L N 0.351 121.603 121.223 0.048 0.000 2.554 244 L HA 0.040 4.386 4.340 0.010 0.000 0.226 244 L C 0.948 177.819 176.870 0.002 0.000 1.137 244 L CA 0.088 54.946 54.840 0.031 0.000 0.863 244 L CB 0.047 42.122 42.059 0.027 0.000 0.985 244 L HN 0.070 nan 8.230 nan 0.000 0.451 245 R N -0.107 120.343 120.500 -0.084 0.000 2.486 245 R HA 0.161 4.506 4.340 0.010 0.000 0.286 245 R C 0.635 176.785 176.300 -0.249 0.000 0.999 245 R CA -0.408 55.526 56.100 -0.276 0.000 0.993 245 R CB 1.702 31.560 30.300 -0.737 0.000 1.084 245 R HN -0.086 nan 8.270 nan 0.000 0.487 246 L N 2.795 123.919 121.223 -0.165 0.000 2.202 246 L HA 0.158 4.503 4.340 0.010 0.000 0.205 246 L C 0.079 177.023 176.870 0.123 0.000 1.083 246 L CA 1.320 56.172 54.840 0.019 0.000 0.790 246 L CB -0.108 42.017 42.059 0.111 0.000 0.942 246 L HN 0.813 nan 8.230 nan 0.000 0.452 247 F N -0.710 119.304 119.950 0.106 0.000 2.937 247 F HA -0.228 4.304 4.527 0.010 0.000 0.290 247 F C 0.291 176.145 175.800 0.089 0.000 0.802 247 F CA 0.574 58.619 58.000 0.075 0.000 1.336 247 F CB -1.901 37.110 39.000 0.018 0.000 1.438 247 F HN 0.088 nan 8.300 nan 0.000 0.469 248 K N 0.119 120.650 120.400 0.219 0.000 2.535 248 K HA 0.464 4.790 4.320 0.010 0.000 0.250 248 K C 0.077 176.790 176.600 0.189 0.000 0.948 248 K CA -0.630 55.770 56.287 0.189 0.000 0.796 248 K CB 1.365 33.962 32.500 0.161 0.000 1.216 248 K HN 0.035 nan 8.250 nan 0.000 0.432 249 D N 2.005 122.514 120.400 0.182 0.000 3.059 249 D HA -0.239 4.407 4.640 0.010 0.000 0.222 249 D C 0.753 177.178 176.300 0.208 0.000 1.185 249 D CA 1.993 56.102 54.000 0.182 0.000 0.904 249 D CB -1.228 39.664 40.800 0.152 0.000 1.122 249 D HN 1.031 nan 8.370 nan 0.000 0.410 250 G N -0.678 108.268 108.800 0.243 0.000 2.176 250 G HA2 -0.374 3.592 3.960 0.010 0.000 0.253 250 G HA3 -0.374 3.592 3.960 0.010 0.000 0.253 250 G C 0.294 175.448 174.900 0.424 0.000 0.979 250 G CA 0.620 45.911 45.100 0.318 0.000 0.641 250 G HN 0.520 nan 8.290 nan 0.000 0.530 251 K N -0.363 120.239 120.400 0.336 0.000 2.168 251 K HA 0.556 4.882 4.320 0.010 0.000 0.258 251 K C 0.183 177.000 176.600 0.362 0.000 1.010 251 K CA -0.762 55.759 56.287 0.390 0.000 0.929 251 K CB 0.814 33.493 32.500 0.298 0.000 0.998 251 K HN 0.028 nan 8.250 nan 0.000 0.479 252 L N 2.360 123.795 121.223 0.354 0.000 2.350 252 L HA 0.209 4.555 4.340 0.010 0.000 0.275 252 L C 0.247 177.268 176.870 0.252 0.000 1.099 252 L CA -0.107 54.848 54.840 0.192 0.000 0.808 252 L CB 0.958 43.047 42.059 0.050 0.000 1.149 252 L HN 0.455 nan 8.230 nan 0.000 0.442 253 K N 2.444 122.942 120.400 0.164 0.000 2.440 253 K HA 0.278 4.604 4.320 0.010 0.000 0.270 253 K C -1.079 175.679 176.600 0.264 0.000 0.980 253 K CA 0.593 56.973 56.287 0.154 0.000 0.953 253 K CB 0.402 32.942 32.500 0.065 0.000 0.925 253 K HN 0.543 nan 8.250 nan 0.000 0.497 254 Y N -1.965 118.351 120.300 0.026 0.000 2.895 254 Y HA 0.289 4.845 4.550 0.010 0.000 0.339 254 Y C -1.942 173.969 175.900 0.019 0.000 1.363 254 Y CA -1.302 56.803 58.100 0.009 0.000 1.085 254 Y CB 0.753 39.209 38.460 -0.007 0.000 1.500 254 Y HN 0.593 nan 8.280 nan 0.000 0.442 255 Q N 0.581 120.491 119.800 0.184 0.000 2.377 255 Q HA 0.767 5.113 4.340 0.010 0.000 0.279 255 Q C -2.236 173.888 176.000 0.207 0.000 1.049 255 Q CA -1.283 54.573 55.803 0.089 0.000 0.825 255 Q CB 3.060 31.843 28.738 0.074 0.000 1.401 255 Q HN 0.624 nan 8.270 nan 0.000 0.404 256 V N 3.357 123.362 119.914 0.151 0.000 2.350 256 V HA 0.452 4.578 4.120 0.010 0.000 0.276 256 V C -0.325 175.855 176.094 0.144 0.000 1.028 256 V CA -0.371 62.021 62.300 0.154 0.000 0.860 256 V CB 0.879 32.776 31.823 0.123 0.000 0.990 256 V HN 0.669 nan 8.190 nan 0.000 0.453 257 I N 4.224 124.925 120.570 0.218 0.000 2.433 257 I HA 0.672 4.848 4.170 0.010 0.000 0.292 257 I C 1.144 177.371 176.117 0.183 0.000 1.001 257 I CA 0.156 61.568 61.300 0.186 0.000 1.119 257 I CB 1.687 39.794 38.000 0.178 0.000 1.289 257 I HN 0.804 nan 8.210 nan 0.000 0.438 258 G N 4.805 113.667 108.800 0.103 0.000 2.602 258 G HA2 -0.290 3.676 3.960 0.010 0.000 0.310 258 G HA3 -0.290 3.676 3.960 0.010 0.000 0.310 258 G C 0.767 175.708 174.900 0.069 0.000 1.183 258 G CA 0.410 45.558 45.100 0.080 0.000 0.979 258 G HN 0.989 nan 8.290 nan 0.000 0.545 259 G N -0.130 108.706 108.800 0.059 0.000 3.342 259 G HA2 0.489 4.455 3.960 0.010 0.000 0.252 259 G HA3 0.489 4.455 3.960 0.010 0.000 0.252 259 G C 0.282 175.180 174.900 -0.003 0.000 1.011 259 G CA 0.789 45.906 45.100 0.028 0.000 0.869 259 G HN 0.567 nan 8.290 nan 0.000 0.514 260 E N 0.504 120.700 120.200 -0.006 0.000 2.319 260 E HA 0.368 4.724 4.350 0.010 0.000 0.268 260 E C -0.468 175.973 176.600 -0.265 0.000 1.050 260 E CA -0.452 55.833 56.400 -0.191 0.000 0.878 260 E CB 2.529 32.041 29.700 -0.313 0.000 1.066 260 E HN -0.116 nan 8.360 nan 0.000 0.406 261 V N 3.505 123.168 119.914 -0.419 0.000 2.406 261 V HA 0.189 4.315 4.120 0.010 0.000 0.272 261 V C -0.775 174.982 176.094 -0.560 0.000 1.043 261 V CA -0.114 62.000 62.300 -0.310 0.000 0.915 261 V CB -0.266 31.378 31.823 -0.299 0.000 0.988 261 V HN 0.476 nan 8.190 nan 0.000 0.466 262 Y N 4.991 125.213 120.300 -0.130 0.000 2.602 262 Y HA 0.533 5.088 4.550 0.010 0.000 0.342 262 Y C -2.251 173.479 175.900 -0.284 0.000 1.029 262 Y CA -2.767 55.134 58.100 -0.331 0.000 1.080 262 Y CB 1.826 39.965 38.460 -0.536 0.000 1.284 262 Y HN 0.425 nan 8.280 nan 0.000 0.485 263 P HA 0.043 nan 4.420 nan 0.000 0.269 263 P C -2.513 174.774 177.300 -0.022 0.000 1.215 263 P CA -0.718 62.319 63.100 -0.105 0.000 0.780 263 P CB 0.102 31.740 31.700 -0.103 0.000 0.898 264 P HA 0.067 nan 4.420 nan 0.000 0.277 264 P C -0.412 176.997 177.300 0.182 0.000 1.271 264 P CA -0.078 63.089 63.100 0.112 0.000 0.795 264 P CB 0.238 31.983 31.700 0.076 0.000 1.101 265 T N -2.907 111.739 114.554 0.153 0.000 2.816 265 T HA 0.161 4.517 4.350 0.010 0.000 0.282 265 T C 1.445 176.206 174.700 0.102 0.000 0.993 265 T CA -0.625 61.559 62.100 0.141 0.000 0.994 265 T CB -0.060 68.852 68.868 0.074 0.000 1.025 265 T HN 0.095 nan 8.240 nan 0.000 0.529 266 V N 0.810 120.771 119.914 0.079 0.000 2.719 266 V HA -0.003 4.123 4.120 0.010 0.000 0.252 266 V C 2.733 178.850 176.094 0.038 0.000 1.065 266 V CA 1.653 63.995 62.300 0.071 0.000 1.086 266 V CB -0.722 31.147 31.823 0.077 0.000 0.700 266 V HN 0.978 nan 8.190 nan 0.000 0.467 267 K N -0.082 120.329 120.400 0.018 0.000 2.103 267 K HA -0.195 4.131 4.320 0.010 0.000 0.204 267 K C 1.999 178.609 176.600 0.017 0.000 1.052 267 K CA 1.621 57.913 56.287 0.008 0.000 0.945 267 K CB -0.179 32.315 32.500 -0.009 0.000 0.722 267 K HN 0.493 nan 8.250 nan 0.000 0.443 268 D N -0.401 120.015 120.400 0.025 0.000 2.120 268 D HA -0.115 4.531 4.640 0.010 0.000 0.202 268 D C 1.689 178.009 176.300 0.033 0.000 0.972 268 D CA 1.855 55.870 54.000 0.025 0.000 0.837 268 D CB 0.170 40.985 40.800 0.024 0.000 0.989 268 D HN 0.386 nan 8.370 nan 0.000 0.469 269 T N -2.637 111.944 114.554 0.044 0.000 2.937 269 T HA -0.048 4.308 4.350 0.010 0.000 0.260 269 T C 1.273 176.001 174.700 0.047 0.000 1.051 269 T CA 1.022 63.153 62.100 0.051 0.000 1.141 269 T CB 0.119 69.022 68.868 0.059 0.000 0.879 269 T HN 0.083 nan 8.240 nan 0.000 0.459 270 Q N -0.126 119.699 119.800 0.041 0.000 2.431 270 Q HA -0.125 4.221 4.340 0.010 0.000 0.230 270 Q C 0.098 176.118 176.000 0.034 0.000 0.701 270 Q CA 0.716 56.539 55.803 0.034 0.000 1.290 270 Q CB -2.552 26.203 28.738 0.028 0.000 1.362 270 Q HN 0.910 nan 8.270 nan 0.000 0.762 271 V N -0.892 119.047 119.914 0.041 0.000 2.924 271 V HA 0.457 4.582 4.120 0.010 0.000 0.305 271 V C 0.455 176.565 176.094 0.027 0.000 1.073 271 V CA -0.415 61.903 62.300 0.031 0.000 1.098 271 V CB 1.659 33.499 31.823 0.029 0.000 1.000 271 V HN 0.223 nan 8.190 nan 0.000 0.484 272 E N 4.463 124.668 120.200 0.008 0.000 2.129 272 E HA 0.403 4.759 4.350 0.010 0.000 0.283 272 E C -0.288 176.303 176.600 -0.016 0.000 1.080 272 E CA 0.012 56.412 56.400 -0.000 0.000 0.867 272 E CB 0.599 30.291 29.700 -0.013 0.000 1.056 272 E HN 0.684 nan 8.360 nan 0.000 0.404 273 M N 2.940 122.539 119.600 -0.000 0.000 2.664 273 M HA 0.466 4.952 4.480 0.010 0.000 0.314 273 M C -0.435 175.793 176.300 -0.120 0.000 1.200 273 M CA -0.842 54.417 55.300 -0.069 0.000 0.916 273 M CB 1.627 34.229 32.600 0.003 0.000 1.717 273 M HN 0.406 nan 8.290 nan 0.000 0.470 274 I N 2.196 122.608 120.570 -0.264 0.000 2.307 274 I HA 0.303 4.479 4.170 0.010 0.000 0.289 274 I C -1.403 174.479 176.117 -0.391 0.000 1.021 274 I CA -0.310 60.856 61.300 -0.223 0.000 1.224 274 I CB 0.421 38.329 38.000 -0.153 0.000 1.376 274 I HN 0.439 nan 8.210 nan 0.000 0.470 275 Y N 5.871 126.086 120.300 -0.142 0.000 2.504 275 Y HA 0.432 4.988 4.550 0.010 0.000 0.344 275 Y C -2.379 173.331 175.900 -0.316 0.000 1.023 275 Y CA -2.564 55.397 58.100 -0.232 0.000 1.020 275 Y CB 1.751 40.094 38.460 -0.196 0.000 1.282 275 Y HN 0.399 nan 8.280 nan 0.000 0.454 276 P HA 0.127 nan 4.420 nan 0.000 0.271 276 P C -1.901 175.183 177.300 -0.359 0.000 1.220 276 P CA -1.097 61.755 63.100 -0.413 0.000 0.768 276 P CB 0.552 31.833 31.700 -0.698 0.000 0.848 277 P HA -0.226 nan 4.420 nan 0.000 0.224 277 P C 0.644 177.918 177.300 -0.042 0.000 1.138 277 P CA 1.600 64.665 63.100 -0.059 0.000 0.780 277 P CB -0.324 31.389 31.700 0.021 0.000 0.755 278 H N -2.301 116.739 119.070 -0.051 0.000 2.586 278 H HA 0.177 4.739 4.556 0.010 0.000 0.273 278 H C 0.674 175.958 175.328 -0.073 0.000 0.997 278 H CA -0.628 55.392 56.048 -0.046 0.000 1.177 278 H CB -0.154 29.598 29.762 -0.017 0.000 1.471 278 H HN 0.007 nan 8.280 nan 0.000 0.538 279 I N 5.267 125.627 120.570 -0.351 0.000 2.587 279 I HA 0.008 4.183 4.170 0.010 0.000 0.284 279 I C -1.221 174.757 176.117 -0.232 0.000 1.134 279 I CA -2.332 58.776 61.300 -0.321 0.000 1.410 279 I CB 0.568 38.273 38.000 -0.492 0.000 1.392 279 I HN 0.074 nan 8.210 nan 0.000 0.545 280 P HA -0.109 nan 4.420 nan 0.000 0.261 280 P C 0.464 177.668 177.300 -0.160 0.000 1.288 280 P CA 0.456 63.473 63.100 -0.137 0.000 0.751 280 P CB 0.358 31.990 31.700 -0.113 0.000 1.103 281 E N 0.641 120.711 120.200 -0.217 0.000 6.884 281 E HA -0.302 4.054 4.350 0.010 0.000 0.172 281 E C 0.764 177.228 176.600 -0.226 0.000 1.455 281 E CA 0.843 57.123 56.400 -0.200 0.000 2.484 281 E CB -1.273 28.356 29.700 -0.119 0.000 1.770 281 E HN 0.364 nan 8.360 nan 0.000 0.475 282 N N -0.533 118.065 118.700 -0.169 0.000 2.805 282 N HA -0.289 4.456 4.740 0.010 0.000 0.241 282 N C 0.463 175.809 175.510 -0.274 0.000 1.007 282 N CA 2.648 55.608 53.050 -0.150 0.000 0.961 282 N CB -1.164 37.258 38.487 -0.108 0.000 1.121 282 N HN 0.390 nan 8.380 nan 0.000 0.600 283 L N -0.700 120.230 121.223 -0.489 0.000 3.217 283 L HA 0.237 4.583 4.340 0.010 0.000 0.288 283 L C 0.367 176.574 176.870 -1.104 0.000 1.202 283 L CA -0.137 54.175 54.840 -0.881 0.000 1.027 283 L CB 0.435 42.122 42.059 -0.619 0.000 1.427 283 L HN 0.071 nan 8.230 nan 0.000 0.600 284 Q N 1.150 120.465 119.800 -0.810 0.000 2.678 284 Q HA 0.228 4.574 4.340 0.010 0.000 0.222 284 Q C -0.846 175.027 176.000 -0.212 0.000 1.281 284 Q CA -0.390 54.862 55.803 -0.917 0.000 0.994 284 Q CB 0.282 28.644 28.738 -0.626 0.000 1.452 284 Q HN 0.037 nan 8.270 nan 0.000 0.570 285 F N 0.076 120.048 119.950 0.037 0.000 2.450 285 F HA 0.104 4.637 4.527 0.010 0.000 0.339 285 F C 1.183 177.101 175.800 0.197 0.000 1.146 285 F CA -0.336 57.737 58.000 0.121 0.000 1.267 285 F CB 0.425 39.494 39.000 0.116 0.000 1.178 285 F HN 0.436 nan 8.300 nan 0.000 0.585 286 A N 2.031 125.042 122.820 0.319 0.000 1.849 286 A HA 0.269 4.595 4.320 0.010 0.000 0.214 286 A C 1.887 179.543 177.584 0.120 0.000 1.269 286 A CA 2.488 54.634 52.037 0.182 0.000 0.605 286 A CB -0.938 18.136 19.000 0.124 0.000 0.937 286 A HN 1.591 nan 8.150 nan 0.000 0.461 287 V N -4.075 115.891 119.914 0.087 0.000 0.489 287 V HA -0.301 3.825 4.120 0.010 0.000 0.092 287 V C 1.974 178.036 176.094 -0.054 0.000 2.367 287 V CA 2.627 64.946 62.300 0.031 0.000 3.630 287 V CB -1.693 30.181 31.823 0.085 0.000 0.914 287 V HN 2.474 nan 8.190 nan 0.000 0.957 288 G N -0.618 108.126 108.800 -0.093 0.000 3.330 288 G HA2 -0.056 3.909 3.960 0.010 0.000 0.197 288 G HA3 -0.056 3.909 3.960 0.010 0.000 0.197 288 G C -0.051 174.701 174.900 -0.246 0.000 1.284 288 G CA 0.474 45.487 45.100 -0.144 0.000 0.921 288 G HN 1.343 nan 8.290 nan 0.000 0.466 289 Q N 2.065 121.581 119.800 -0.475 0.000 2.322 289 Q HA 0.357 4.702 4.340 0.010 0.000 0.256 289 Q C 1.548 177.247 176.000 -0.502 0.000 0.960 289 Q CA 0.425 55.806 55.803 -0.703 0.000 0.934 289 Q CB 1.347 29.072 28.738 -1.689 0.000 1.200 289 Q HN 0.846 nan 8.270 nan 0.000 0.435 290 E N 2.067 122.099 120.200 -0.281 0.000 2.396 290 E HA -0.136 4.220 4.350 0.010 0.000 0.200 290 E C 0.902 177.406 176.600 -0.159 0.000 1.023 290 E CA 0.730 57.021 56.400 -0.181 0.000 0.857 290 E CB 0.150 29.777 29.700 -0.122 0.000 0.775 290 E HN 0.272 nan 8.360 nan 0.000 0.525 291 V N 0.161 120.016 119.914 -0.098 0.000 3.578 291 V HA 0.039 4.165 4.120 0.010 0.000 0.290 291 V C 0.376 176.616 176.094 0.244 0.000 1.376 291 V CA -0.097 62.234 62.300 0.050 0.000 1.083 291 V CB -0.320 31.590 31.823 0.144 0.000 0.911 291 V HN 0.221 nan 8.190 nan 0.000 0.433 292 F N 0.895 120.803 119.950 -0.069 0.000 2.771 292 F HA 0.223 4.755 4.527 0.010 0.000 0.299 292 F C 2.108 177.871 175.800 -0.062 0.000 1.177 292 F CA 0.477 58.454 58.000 -0.038 0.000 1.450 292 F CB -1.212 37.795 39.000 0.010 0.000 1.114 292 F HN 0.283 nan 8.300 nan 0.000 0.587 293 G N -0.557 108.234 108.800 -0.016 0.000 2.777 293 G HA2 -0.013 3.953 3.960 0.010 0.000 0.211 293 G HA3 -0.013 3.953 3.960 0.010 0.000 0.211 293 G C 1.630 176.558 174.900 0.047 0.000 1.149 293 G CA -0.038 45.011 45.100 -0.085 0.000 0.785 293 G HN 0.334 nan 8.290 nan 0.000 0.536 294 L N -0.036 121.219 121.223 0.053 0.000 2.465 294 L HA 0.217 4.563 4.340 0.010 0.000 0.224 294 L C 0.386 177.324 176.870 0.113 0.000 1.145 294 L CA 0.170 55.156 54.840 0.244 0.000 0.834 294 L CB 0.227 42.442 42.059 0.259 0.000 0.944 294 L HN 0.081 nan 8.230 nan 0.000 0.451 295 V N -0.696 119.200 119.914 -0.030 0.000 2.653 295 V HA 0.256 4.382 4.120 0.010 0.000 0.298 295 V C -1.949 173.933 176.094 -0.353 0.000 1.097 295 V CA -1.181 60.992 62.300 -0.212 0.000 0.908 295 V CB 2.301 34.078 31.823 -0.078 0.000 1.024 295 V HN -0.154 nan 8.190 nan 0.000 0.435 296 P HA -0.099 nan 4.420 nan 0.000 0.218 296 P C 1.435 178.499 177.300 -0.392 0.000 1.146 296 P CA 1.866 64.664 63.100 -0.504 0.000 0.820 296 P CB 0.227 31.455 31.700 -0.786 0.000 0.778 297 G N -1.123 107.265 108.800 -0.688 0.000 2.422 297 G HA2 -0.193 3.773 3.960 0.010 0.000 0.218 297 G HA3 -0.193 3.773 3.960 0.010 0.000 0.218 297 G C 1.315 175.898 174.900 -0.530 0.000 1.140 297 G CA 0.368 44.784 45.100 -1.140 0.000 0.775 297 G HN 0.163 nan 8.290 nan 0.000 0.545 298 L N -0.276 120.712 121.223 -0.391 0.000 2.068 298 L HA 0.267 4.613 4.340 0.010 0.000 0.204 298 L C 2.669 179.392 176.870 -0.246 0.000 1.076 298 L CA 1.333 55.963 54.840 -0.350 0.000 0.753 298 L CB -0.697 41.044 42.059 -0.531 0.000 0.910 298 L HN 0.224 nan 8.230 nan 0.000 0.439 299 M N -1.441 118.076 119.600 -0.137 0.000 2.296 299 M HA -0.192 4.294 4.480 0.010 0.000 0.265 299 M C 2.108 178.345 176.300 -0.106 0.000 1.064 299 M CA 1.456 56.742 55.300 -0.024 0.000 1.109 299 M CB -0.387 32.251 32.600 0.063 0.000 1.396 299 M HN 0.257 nan 8.290 nan 0.000 0.430 300 M N -1.386 118.097 119.600 -0.194 0.000 2.086 300 M HA -0.249 4.237 4.480 0.010 0.000 0.261 300 M C 1.644 177.798 176.300 -0.243 0.000 1.067 300 M CA 1.931 57.072 55.300 -0.265 0.000 1.116 300 M CB -0.390 32.068 32.600 -0.236 0.000 1.348 300 M HN 0.276 nan 8.290 nan 0.000 0.407 301 Y N 0.282 120.444 120.300 -0.230 0.000 2.200 301 Y HA -0.044 4.512 4.550 0.010 0.000 0.290 301 Y C 2.674 178.410 175.900 -0.275 0.000 1.137 301 Y CA 1.509 59.427 58.100 -0.303 0.000 1.163 301 Y CB -1.062 37.061 38.460 -0.562 0.000 0.988 301 Y HN 0.382 nan 8.280 nan 0.000 0.518 302 A N -1.057 121.666 122.820 -0.161 0.000 2.024 302 A HA -0.179 4.147 4.320 0.010 0.000 0.220 302 A C 2.243 179.867 177.584 0.067 0.000 1.164 302 A CA 2.262 54.345 52.037 0.077 0.000 0.643 302 A CB -0.990 18.128 19.000 0.196 0.000 0.806 302 A HN 0.417 nan 8.150 nan 0.000 0.451 303 T N -0.279 114.260 114.554 -0.025 0.000 2.937 303 T HA 0.098 4.453 4.350 0.010 0.000 0.260 303 T C 1.752 176.391 174.700 -0.102 0.000 1.051 303 T CA 0.955 63.001 62.100 -0.090 0.000 1.141 303 T CB -0.254 68.519 68.868 -0.159 0.000 0.879 303 T HN 0.416 nan 8.240 nan 0.000 0.459 304 I N -0.486 120.020 120.570 -0.106 0.000 2.286 304 I HA -0.166 4.010 4.170 0.010 0.000 0.248 304 I C 2.049 178.093 176.117 -0.121 0.000 1.115 304 I CA 1.442 62.640 61.300 -0.170 0.000 1.392 304 I CB -0.226 37.636 38.000 -0.230 0.000 1.065 304 I HN 0.355 nan 8.210 nan 0.000 0.418 305 W N 0.515 121.818 121.300 0.006 0.000 2.436 305 W HA -0.067 4.598 4.660 0.009 0.000 0.284 305 W C 2.437 178.954 176.519 -0.003 0.000 1.225 305 W CA 0.342 57.707 57.345 0.034 0.000 1.271 305 W CB -0.154 29.348 29.460 0.070 0.000 1.114 305 W HN 0.081 nan 8.180 nan 0.000 0.559 306 L N 0.729 122.049 121.223 0.161 0.000 2.017 306 L HA -0.221 4.125 4.340 0.010 0.000 0.208 306 L C 2.555 179.453 176.870 0.047 0.000 1.073 306 L CA 1.725 56.601 54.840 0.059 0.000 0.745 306 L CB -0.360 41.693 42.059 -0.010 0.000 0.894 306 L HN -0.109 nan 8.230 nan 0.000 0.432 307 R N -0.182 120.296 120.500 -0.037 0.000 2.103 307 R HA -0.260 4.086 4.340 0.010 0.000 0.242 307 R C 2.226 178.507 176.300 -0.032 0.000 1.142 307 R CA 1.883 57.924 56.100 -0.099 0.000 0.960 307 R CB -0.357 29.846 30.300 -0.160 0.000 0.858 307 R HN 0.408 nan 8.270 nan 0.000 0.439 308 E N -0.343 119.872 120.200 0.026 0.000 2.051 308 E HA -0.242 4.114 4.350 0.010 0.000 0.192 308 E C 1.713 178.404 176.600 0.153 0.000 0.991 308 E CA 1.957 58.399 56.400 0.071 0.000 0.799 308 E CB -0.313 29.447 29.700 0.101 0.000 0.748 308 E HN 0.485 nan 8.360 nan 0.000 0.449 309 H N -0.385 118.770 119.070 0.141 0.000 2.265 309 H HA -0.154 4.408 4.556 0.010 0.000 0.295 309 H C 2.067 177.448 175.328 0.089 0.000 1.084 309 H CA 2.568 58.702 56.048 0.144 0.000 1.261 309 H CB -0.179 29.675 29.762 0.152 0.000 1.360 309 H HN 0.114 nan 8.280 nan 0.000 0.487 310 Q N 0.211 120.099 119.800 0.148 0.000 2.096 310 Q HA -0.147 4.199 4.340 0.010 0.000 0.204 310 Q C 2.530 178.520 176.000 -0.016 0.000 0.982 310 Q CA 1.744 57.575 55.803 0.046 0.000 0.850 310 Q CB -0.259 28.449 28.738 -0.050 0.000 0.901 310 Q HN 0.411 nan 8.270 nan 0.000 0.422 311 R N -0.681 119.807 120.500 -0.021 0.000 2.073 311 R HA -0.127 4.219 4.340 0.010 0.000 0.234 311 R C 1.982 178.274 176.300 -0.014 0.000 1.134 311 R CA 1.588 57.673 56.100 -0.025 0.000 0.952 311 R CB -0.261 30.022 30.300 -0.028 0.000 0.850 311 R HN 0.193 nan 8.270 nan 0.000 0.433 312 V N 0.220 120.127 119.914 -0.012 0.000 2.407 312 V HA -0.320 3.806 4.120 0.010 0.000 0.248 312 V C 2.534 178.622 176.094 -0.009 0.000 1.055 312 V CA 1.653 63.951 62.300 -0.002 0.000 1.049 312 V CB -0.486 31.342 31.823 0.010 0.000 0.662 312 V HN 0.534 nan 8.190 nan 0.000 0.455 313 C N 0.125 119.391 119.300 -0.055 0.000 2.401 313 C HA -0.194 4.272 4.460 0.010 0.000 0.276 313 C C 2.517 177.534 174.990 0.043 0.000 1.233 313 C CA 1.146 60.166 59.018 0.003 0.000 1.753 313 C CB -1.076 26.671 27.740 0.011 0.000 2.029 313 C HN 0.612 nan 8.230 nan 0.000 0.478 314 D N 0.620 121.033 120.400 0.021 0.000 2.117 314 D HA -0.055 4.591 4.640 0.010 0.000 0.198 314 D C 1.935 178.237 176.300 0.005 0.000 0.982 314 D CA 1.130 55.141 54.000 0.018 0.000 0.828 314 D CB -0.381 40.422 40.800 0.004 0.000 0.967 314 D HN 0.470 nan 8.370 nan 0.000 0.464 315 I N 0.273 120.844 120.570 0.001 0.000 2.286 315 I HA -0.236 3.940 4.170 0.010 0.000 0.248 315 I C 2.198 178.297 176.117 -0.030 0.000 1.115 315 I CA 0.451 61.743 61.300 -0.012 0.000 1.392 315 I CB -0.032 37.969 38.000 0.002 0.000 1.065 315 I HN -0.009 nan 8.210 nan 0.000 0.418 316 L N 0.903 122.130 121.223 0.006 0.000 2.023 316 L HA -0.162 4.184 4.340 0.010 0.000 0.205 316 L C 2.475 179.304 176.870 -0.068 0.000 1.073 316 L CA 1.780 56.620 54.840 0.000 0.000 0.745 316 L CB -0.821 41.336 42.059 0.163 0.000 0.900 316 L HN 0.119 nan 8.230 nan 0.000 0.435 317 K N -1.141 119.272 120.400 0.021 0.000 2.211 317 K HA -0.271 4.054 4.320 0.010 0.000 0.204 317 K C 2.139 178.708 176.600 -0.052 0.000 1.047 317 K CA 1.395 57.697 56.287 0.025 0.000 0.935 317 K CB 0.038 32.581 32.500 0.071 0.000 0.728 317 K HN 0.170 nan 8.250 nan 0.000 0.452 318 Q N 0.763 120.518 119.800 -0.076 0.000 2.172 318 Q HA -0.094 4.252 4.340 0.010 0.000 0.200 318 Q C 1.501 177.391 176.000 -0.184 0.000 0.964 318 Q CA 1.469 57.213 55.803 -0.098 0.000 0.855 318 Q CB 0.181 28.873 28.738 -0.077 0.000 0.918 318 Q HN 0.292 nan 8.270 nan 0.000 0.444 319 E N -0.831 119.188 120.200 -0.301 0.000 2.230 319 E HA -0.030 4.325 4.350 0.010 0.000 0.192 319 E C 0.019 176.102 176.600 -0.862 0.000 0.987 319 E CA 0.628 56.696 56.400 -0.554 0.000 0.841 319 E CB 0.191 29.486 29.700 -0.675 0.000 0.783 319 E HN 0.470 nan 8.360 nan 0.000 0.481 320 H N -0.488 118.314 119.070 -0.448 0.000 2.423 320 H HA 0.179 4.741 4.556 0.010 0.000 0.237 320 H C -1.898 173.282 175.328 -0.246 0.000 1.391 320 H CA -1.594 54.106 56.048 -0.580 0.000 1.453 320 H CB 1.316 30.135 29.762 -1.572 0.000 1.484 320 H HN -0.034 nan 8.280 nan 0.000 0.505 321 P HA -0.188 nan 4.420 nan 0.000 0.219 321 P C 0.884 178.238 177.300 0.090 0.000 1.146 321 P CA 1.115 64.229 63.100 0.023 0.000 0.808 321 P CB 0.405 32.106 31.700 0.001 0.000 0.779 322 E N -2.532 117.738 120.200 0.117 0.000 2.358 322 E HA -0.082 4.274 4.350 0.010 0.000 0.195 322 E C 0.412 177.210 176.600 0.329 0.000 1.010 322 E CA 0.241 56.754 56.400 0.188 0.000 0.856 322 E CB -0.896 28.916 29.700 0.186 0.000 0.795 322 E HN 0.244 nan 8.360 nan 0.000 0.504 323 W N 1.498 122.849 121.300 0.086 0.000 2.079 323 W HA 0.549 5.215 4.660 0.010 0.000 0.354 323 W C 1.129 177.688 176.519 0.066 0.000 1.302 323 W CA -0.419 56.959 57.345 0.055 0.000 1.281 323 W CB 0.157 29.654 29.460 0.062 0.000 1.165 323 W HN 0.027 nan 8.180 nan 0.000 0.603 324 G N 0.042 108.984 108.800 0.235 0.000 2.735 324 G HA2 0.207 4.173 3.960 0.010 0.000 0.301 324 G HA3 0.207 4.173 3.960 0.010 0.000 0.301 324 G C 0.064 175.067 174.900 0.171 0.000 1.279 324 G CA -0.307 44.892 45.100 0.165 0.000 1.019 324 G HN 0.405 nan 8.290 nan 0.000 0.497 325 D N -0.938 119.567 120.400 0.175 0.000 2.158 325 D HA -0.154 4.492 4.640 0.010 0.000 0.197 325 D C 1.961 178.393 176.300 0.220 0.000 0.995 325 D CA 1.705 55.834 54.000 0.215 0.000 0.846 325 D CB 0.313 41.266 40.800 0.255 0.000 0.941 325 D HN 0.345 nan 8.370 nan 0.000 0.456 326 E N -0.088 120.208 120.200 0.160 0.000 2.033 326 E HA -0.143 4.212 4.350 0.010 0.000 0.189 326 E C 2.081 178.733 176.600 0.087 0.000 0.979 326 E CA 0.508 56.995 56.400 0.146 0.000 0.802 326 E CB -0.321 29.431 29.700 0.087 0.000 0.763 326 E HN 0.491 nan 8.360 nan 0.000 0.449 327 Q N 0.379 120.128 119.800 -0.085 0.000 2.226 327 Q HA -0.099 4.247 4.340 0.010 0.000 0.204 327 Q C 2.295 178.162 176.000 -0.222 0.000 0.975 327 Q CA 0.604 56.196 55.803 -0.351 0.000 0.866 327 Q CB 0.079 28.330 28.738 -0.813 0.000 0.915 327 Q HN 0.221 nan 8.270 nan 0.000 0.440 328 L N -0.777 120.500 121.223 0.091 0.000 2.044 328 L HA -0.123 4.223 4.340 0.010 0.000 0.205 328 L C 2.133 179.115 176.870 0.188 0.000 1.075 328 L CA 0.803 55.807 54.840 0.273 0.000 0.747 328 L CB -0.414 41.829 42.059 0.308 0.000 0.903 328 L HN 0.271 nan 8.230 nan 0.000 0.435 329 F N 0.784 120.790 119.950 0.094 0.000 2.014 329 F HA -0.277 4.256 4.527 0.010 0.000 0.295 329 F C 2.786 178.626 175.800 0.067 0.000 1.145 329 F CA 1.654 59.729 58.000 0.126 0.000 1.178 329 F CB -0.321 38.742 39.000 0.106 0.000 0.972 329 F HN 0.026 nan 8.300 nan 0.000 0.476 330 Q N -0.040 119.902 119.800 0.237 0.000 2.152 330 Q HA -0.199 4.147 4.340 0.010 0.000 0.206 330 Q C 2.173 178.150 176.000 -0.039 0.000 0.985 330 Q CA 2.388 58.234 55.803 0.073 0.000 0.863 330 Q CB -1.355 27.438 28.738 0.091 0.000 0.904 330 Q HN 0.475 nan 8.270 nan 0.000 0.422 331 T N 0.900 115.442 114.554 -0.019 0.000 2.812 331 T HA -0.055 4.301 4.350 0.010 0.000 0.264 331 T C 2.207 176.979 174.700 0.119 0.000 1.042 331 T CA 1.278 63.422 62.100 0.074 0.000 1.140 331 T CB -0.107 68.855 68.868 0.157 0.000 0.870 331 T HN 0.236 nan 8.240 nan 0.000 0.445 332 S N 1.344 117.054 115.700 0.017 0.000 2.353 332 S HA -0.132 4.344 4.470 0.010 0.000 0.222 332 S C 2.003 176.609 174.600 0.010 0.000 1.035 332 S CA 1.341 59.518 58.200 -0.038 0.000 1.025 332 S CB -0.324 62.663 63.200 -0.355 0.000 0.902 332 S HN 0.516 nan 8.310 nan 0.000 0.440 333 K N 1.070 121.376 120.400 -0.157 0.000 2.173 333 K HA -0.119 4.207 4.320 0.010 0.000 0.207 333 K C 1.902 178.529 176.600 0.044 0.000 1.046 333 K CA 1.157 57.334 56.287 -0.183 0.000 0.929 333 K CB -0.273 31.797 32.500 -0.716 0.000 0.720 333 K HN 0.307 nan 8.250 nan 0.000 0.453 334 L N 0.267 121.565 121.223 0.124 0.000 2.072 334 L HA -0.134 4.212 4.340 0.010 0.000 0.205 334 L C 2.376 179.465 176.870 0.365 0.000 1.079 334 L CA 0.937 55.964 54.840 0.311 0.000 0.752 334 L CB -0.327 41.983 42.059 0.420 0.000 0.906 334 L HN 0.208 nan 8.230 nan 0.000 0.436 335 I N -0.448 120.311 120.570 0.315 0.000 2.142 335 I HA -0.312 3.864 4.170 0.010 0.000 0.240 335 I C 2.360 178.591 176.117 0.190 0.000 1.078 335 I CA 1.152 62.570 61.300 0.197 0.000 1.343 335 I CB -0.214 37.902 38.000 0.192 0.000 1.046 335 I HN 0.139 nan 8.210 nan 0.000 0.405 336 L N 0.291 121.653 121.223 0.232 0.000 2.127 336 L HA -0.223 4.122 4.340 0.010 0.000 0.211 336 L C 2.303 179.276 176.870 0.173 0.000 1.089 336 L CA 1.817 56.827 54.840 0.284 0.000 0.757 336 L CB -0.623 41.645 42.059 0.348 0.000 0.899 336 L HN 0.215 nan 8.230 nan 0.000 0.434 337 I N -1.326 119.337 120.570 0.155 0.000 2.315 337 I HA -0.195 3.981 4.170 0.010 0.000 0.248 337 I C 2.445 178.636 176.117 0.122 0.000 1.117 337 I CA 1.207 62.572 61.300 0.108 0.000 1.404 337 I CB -0.953 37.127 38.000 0.133 0.000 1.071 337 I HN 0.348 nan 8.210 nan 0.000 0.419 338 G N 0.649 109.555 108.800 0.177 0.000 2.404 338 G HA2 -0.199 3.767 3.960 0.010 0.000 0.215 338 G HA3 -0.199 3.767 3.960 0.010 0.000 0.215 338 G C 1.497 176.498 174.900 0.169 0.000 1.174 338 G CA 0.392 45.619 45.100 0.212 0.000 0.780 338 G HN 0.391 nan 8.290 nan 0.000 0.537 339 E N 0.017 120.334 120.200 0.195 0.000 2.058 339 E HA -0.133 4.222 4.350 0.010 0.000 0.194 339 E C 2.770 179.513 176.600 0.237 0.000 0.997 339 E CA 1.551 58.098 56.400 0.245 0.000 0.801 339 E CB -0.378 29.543 29.700 0.369 0.000 0.746 339 E HN 0.323 nan 8.360 nan 0.000 0.450 340 T N 1.700 116.379 114.554 0.209 0.000 2.665 340 T HA -0.161 4.195 4.350 0.010 0.000 0.268 340 T C 1.981 176.650 174.700 -0.052 0.000 1.035 340 T CA 1.128 63.292 62.100 0.107 0.000 1.151 340 T CB -0.223 68.601 68.868 -0.073 0.000 0.862 340 T HN 0.141 nan 8.240 nan 0.000 0.438 341 I N 0.651 121.113 120.570 -0.181 0.000 2.493 341 I HA -0.117 4.059 4.170 0.010 0.000 0.254 341 I C 2.482 178.208 176.117 -0.652 0.000 1.160 341 I CA 1.020 62.038 61.300 -0.470 0.000 1.445 341 I CB -0.273 37.299 38.000 -0.714 0.000 1.086 341 I HN 0.170 nan 8.210 nan 0.000 0.433 342 K N 1.941 122.104 120.400 -0.396 0.000 2.031 342 K HA -0.059 4.267 4.320 0.010 0.000 0.205 342 K C 1.928 178.540 176.600 0.019 0.000 1.049 342 K CA 1.425 57.670 56.287 -0.071 0.000 0.939 342 K CB -0.189 32.441 32.500 0.218 0.000 0.717 342 K HN 0.156 nan 8.250 nan 0.000 0.438 343 I N 0.335 120.937 120.570 0.054 0.000 2.226 343 I HA -0.236 3.939 4.170 0.010 0.000 0.245 343 I C 1.942 178.082 176.117 0.039 0.000 1.100 343 I CA 0.838 62.189 61.300 0.086 0.000 1.374 343 I CB -0.109 37.997 38.000 0.176 0.000 1.057 343 I HN -0.031 nan 8.210 nan 0.000 0.413 344 V N 1.010 120.892 119.914 -0.054 0.000 2.568 344 V HA -0.264 3.862 4.120 0.010 0.000 0.253 344 V C 2.086 178.221 176.094 0.069 0.000 1.072 344 V CA 1.769 63.997 62.300 -0.121 0.000 1.084 344 V CB -0.363 31.204 31.823 -0.426 0.000 0.676 344 V HN 0.369 nan 8.190 nan 0.000 0.469 345 I N -0.870 119.723 120.570 0.039 0.000 2.810 345 I HA -0.014 4.162 4.170 0.010 0.000 0.262 345 I C 2.112 178.290 176.117 0.102 0.000 1.131 345 I CA 0.751 62.109 61.300 0.096 0.000 1.453 345 I CB -0.164 37.885 38.000 0.082 0.000 1.161 345 I HN 0.256 nan 8.210 nan 0.000 0.444 346 E N 0.637 120.892 120.200 0.092 0.000 2.489 346 E HA -0.061 4.294 4.350 0.010 0.000 0.193 346 E C 0.472 177.127 176.600 0.092 0.000 1.057 346 E CA 0.438 56.883 56.400 0.076 0.000 0.866 346 E CB 0.382 30.126 29.700 0.073 0.000 0.916 346 E HN 0.469 nan 8.360 nan 0.000 0.500 347 D N -0.956 119.535 120.400 0.152 0.000 3.081 347 D HA -0.049 4.597 4.640 0.010 0.000 0.243 347 D C 1.394 177.922 176.300 0.381 0.000 1.388 347 D CA -0.006 54.141 54.000 0.246 0.000 1.245 347 D CB -0.577 40.378 40.800 0.258 0.000 1.319 347 D HN -0.006 nan 8.370 nan 0.000 0.377 348 Y N 2.775 123.135 120.300 0.101 0.000 2.036 348 Y HA -0.242 4.314 4.550 0.010 0.000 0.273 348 Y C 2.230 178.213 175.900 0.138 0.000 1.135 348 Y CA 1.817 59.831 58.100 -0.143 0.000 1.106 348 Y CB -0.522 37.712 38.460 -0.377 0.000 0.976 348 Y HN -0.220 nan 8.280 nan 0.000 0.483 349 V N 0.506 120.573 119.914 0.254 0.000 2.490 349 V HA -0.301 3.825 4.120 0.010 0.000 0.250 349 V C 2.300 178.420 176.094 0.043 0.000 1.061 349 V CA 2.046 64.440 62.300 0.156 0.000 1.064 349 V CB -0.811 31.149 31.823 0.228 0.000 0.670 349 V HN 0.457 nan 8.190 nan 0.000 0.461 350 Q N -0.019 119.823 119.800 0.070 0.000 2.002 350 Q HA -0.260 4.086 4.340 0.010 0.000 0.204 350 Q C 2.316 178.298 176.000 -0.030 0.000 0.988 350 Q CA 2.362 58.167 55.803 0.004 0.000 0.843 350 Q CB -0.588 28.175 28.738 0.043 0.000 0.908 350 Q HN 0.781 nan 8.270 nan 0.000 0.420 351 H N -0.464 118.598 119.070 -0.013 0.000 2.265 351 H HA -0.173 4.389 4.556 0.010 0.000 0.295 351 H C 1.962 177.186 175.328 -0.174 0.000 1.084 351 H CA 1.881 57.899 56.048 -0.049 0.000 1.261 351 H CB -0.322 29.484 29.762 0.073 0.000 1.360 351 H HN 0.377 nan 8.280 nan 0.000 0.487 352 L N 1.501 122.649 121.223 -0.125 0.000 2.021 352 L HA -0.234 4.112 4.340 0.010 0.000 0.215 352 L C 3.103 179.790 176.870 -0.305 0.000 1.074 352 L CA 2.402 57.123 54.840 -0.199 0.000 0.760 352 L CB -1.132 40.943 42.059 0.027 0.000 0.889 352 L HN 0.523 nan 8.230 nan 0.000 0.433 353 S N -1.155 114.330 115.700 -0.358 0.000 2.370 353 S HA -0.032 4.444 4.470 0.010 0.000 0.226 353 S C 1.872 176.051 174.600 -0.702 0.000 1.033 353 S CA 1.304 59.069 58.200 -0.724 0.000 1.011 353 S CB -0.922 61.625 63.200 -1.088 0.000 0.852 353 S HN 0.882 nan 8.310 nan 0.000 0.457 354 G N -0.446 108.058 108.800 -0.493 0.000 2.205 354 G HA2 -0.249 3.716 3.960 0.010 0.000 0.261 354 G HA3 -0.249 3.716 3.960 0.010 0.000 0.261 354 G C -0.033 174.682 174.900 -0.310 0.000 0.980 354 G CA 0.341 45.220 45.100 -0.368 0.000 0.632 354 G HN 0.536 nan 8.290 nan 0.000 0.533 355 Y N 0.341 120.427 120.300 -0.356 0.000 2.457 355 Y HA 0.427 4.982 4.550 0.009 0.000 0.341 355 Y C 1.668 177.309 175.900 -0.432 0.000 1.240 355 Y CA -0.024 57.812 58.100 -0.440 0.000 1.437 355 Y CB 0.150 38.432 38.460 -0.296 0.000 1.328 355 Y HN 0.303 nan 8.280 nan 0.000 0.588 356 H N 0.460 119.343 119.070 -0.311 0.000 2.563 356 H HA 0.043 4.605 4.556 0.010 0.000 0.264 356 H C -0.090 175.048 175.328 -0.317 0.000 0.957 356 H CA -0.315 55.559 56.048 -0.290 0.000 1.173 356 H CB 0.262 29.888 29.762 -0.226 0.000 1.420 356 H HN 0.378 nan 8.280 nan 0.000 0.551 357 F N 2.495 122.068 119.950 -0.630 0.000 2.443 357 F HA 0.159 4.692 4.527 0.010 0.000 0.353 357 F C 0.269 176.003 175.800 -0.109 0.000 1.101 357 F CA -0.879 56.843 58.000 -0.462 0.000 1.226 357 F CB 0.553 39.086 39.000 -0.779 0.000 1.140 357 F HN -0.255 nan 8.300 nan 0.000 0.557 358 K N 7.812 127.735 120.400 -0.795 0.000 2.220 358 K HA 0.213 4.539 4.320 0.010 0.000 0.283 358 K C -0.201 175.887 176.600 -0.854 0.000 1.098 358 K CA -0.270 55.662 56.287 -0.591 0.000 0.928 358 K CB 0.034 32.347 32.500 -0.311 0.000 1.214 358 K HN 0.678 nan 8.250 nan 0.000 0.442 359 L N 2.759 123.677 121.223 -0.507 0.000 2.503 359 L HA 0.009 4.355 4.340 0.010 0.000 0.287 359 L C 0.500 177.275 176.870 -0.158 0.000 1.252 359 L CA 0.808 55.489 54.840 -0.266 0.000 0.835 359 L CB 0.103 42.136 42.059 -0.043 0.000 1.099 359 L HN 0.506 nan 8.230 nan 0.000 0.516 360 K N 1.879 122.262 120.400 -0.028 0.000 2.507 360 K HA 0.285 4.611 4.320 0.010 0.000 0.251 360 K C -1.386 175.279 176.600 0.107 0.000 0.943 360 K CA -0.683 55.618 56.287 0.024 0.000 0.794 360 K CB 1.583 34.087 32.500 0.006 0.000 1.188 360 K HN 0.288 nan 8.250 nan 0.000 0.428 361 F N 4.779 124.705 119.950 -0.039 0.000 2.368 361 F HA 0.354 4.886 4.527 0.010 0.000 0.362 361 F C -1.016 174.715 175.800 -0.114 0.000 1.137 361 F CA -0.867 57.092 58.000 -0.070 0.000 1.161 361 F CB 0.438 39.411 39.000 -0.044 0.000 1.265 361 F HN 0.453 nan 8.300 nan 0.000 0.530 362 D N 8.112 128.250 120.400 -0.437 0.000 2.375 362 D HA 0.352 4.998 4.640 0.010 0.000 0.241 362 D C -2.278 173.629 176.300 -0.655 0.000 1.361 362 D CA -2.028 51.616 54.000 -0.594 0.000 0.995 362 D CB 2.106 42.744 40.800 -0.270 0.000 1.312 362 D HN 0.167 nan 8.370 nan 0.000 0.576 363 P HA -0.148 nan 4.420 nan 0.000 0.216 363 P C 0.818 177.451 177.300 -1.111 0.000 1.150 363 P CA 1.099 63.644 63.100 -0.924 0.000 0.843 363 P CB 0.322 31.223 31.700 -1.332 0.000 0.787 364 E N -0.657 118.797 120.200 -1.243 0.000 2.273 364 E HA -0.171 4.185 4.350 0.010 0.000 0.198 364 E C 1.856 178.066 176.600 -0.650 0.000 1.002 364 E CA 0.696 56.257 56.400 -1.397 0.000 0.828 364 E CB -0.663 28.755 29.700 -0.470 0.000 0.747 364 E HN 0.314 nan 8.360 nan 0.000 0.491 365 L N 0.151 121.123 121.223 -0.418 0.000 2.127 365 L HA -0.196 4.150 4.340 0.010 0.000 0.211 365 L C 1.981 178.770 176.870 -0.135 0.000 1.089 365 L CA 1.009 55.736 54.840 -0.188 0.000 0.757 365 L CB -0.191 41.787 42.059 -0.135 0.000 0.899 365 L HN 0.165 nan 8.230 nan 0.000 0.434 366 L N -1.858 119.245 121.223 -0.199 0.000 2.700 366 L HA 0.068 4.414 4.340 0.010 0.000 0.234 366 L C 1.495 178.505 176.870 0.234 0.000 1.156 366 L CA -0.456 54.342 54.840 -0.070 0.000 0.946 366 L CB -0.042 41.816 42.059 -0.335 0.000 1.216 366 L HN 0.077 nan 8.230 nan 0.000 0.493 367 F N 1.092 121.103 119.950 0.103 0.000 2.407 367 F HA -0.057 4.476 4.527 0.010 0.000 0.299 367 F C 2.039 177.915 175.800 0.128 0.000 1.097 367 F CA 0.511 58.603 58.000 0.153 0.000 1.422 367 F CB -0.479 38.609 39.000 0.147 0.000 1.067 367 F HN 0.372 nan 8.300 nan 0.000 0.539 368 N N -0.405 118.461 118.700 0.277 0.000 2.238 368 N HA 0.012 4.758 4.740 0.010 0.000 0.222 368 N C -0.259 175.341 175.510 0.150 0.000 1.133 368 N CA 0.093 53.256 53.050 0.187 0.000 0.854 368 N CB 0.246 38.821 38.487 0.147 0.000 1.041 368 N HN 0.158 nan 8.380 nan 0.000 0.510 369 Q N 0.465 120.363 119.800 0.164 0.000 2.387 369 Q HA 0.320 4.666 4.340 0.010 0.000 0.273 369 Q C -0.548 175.551 176.000 0.164 0.000 1.089 369 Q CA -0.482 55.404 55.803 0.138 0.000 0.824 369 Q CB 1.946 30.751 28.738 0.112 0.000 1.367 369 Q HN 0.248 nan 8.270 nan 0.000 0.443 370 Q N 1.130 121.014 119.800 0.140 0.000 2.296 370 Q HA 0.487 4.833 4.340 0.010 0.000 0.262 370 Q C -1.078 175.032 176.000 0.182 0.000 0.981 370 Q CA 0.250 56.131 55.803 0.129 0.000 0.905 370 Q CB 0.498 29.287 28.738 0.084 0.000 1.186 370 Q HN 0.430 nan 8.270 nan 0.000 0.399 371 F N 1.476 121.391 119.950 -0.057 0.000 2.639 371 F HA 0.132 4.665 4.527 0.009 0.000 0.326 371 F C -1.459 174.197 175.800 -0.241 0.000 1.150 371 F CA -0.855 57.046 58.000 -0.165 0.000 1.057 371 F CB 1.540 40.385 39.000 -0.259 0.000 1.300 371 F HN 0.298 nan 8.300 nan 0.000 0.486 372 Q N 5.312 124.650 119.800 -0.770 0.000 2.314 372 Q HA 0.157 4.503 4.340 0.010 0.000 0.257 372 Q C -1.124 174.532 176.000 -0.573 0.000 0.975 372 Q CA -0.076 55.432 55.803 -0.492 0.000 0.933 372 Q CB 0.791 29.325 28.738 -0.340 0.000 1.195 372 Q HN 0.638 nan 8.270 nan 0.000 0.426 373 Y N 3.071 123.350 120.300 -0.036 0.000 2.735 373 Y HA 0.080 4.636 4.550 0.010 0.000 0.354 373 Y C 0.521 176.427 175.900 0.009 0.000 1.288 373 Y CA -0.097 58.063 58.100 0.101 0.000 1.836 373 Y CB 0.077 38.652 38.460 0.193 0.000 1.920 373 Y HN 0.404 nan 8.280 nan 0.000 0.438 374 Q N -0.187 119.633 119.800 0.034 0.000 2.575 374 Q HA 0.573 4.919 4.340 0.010 0.000 0.290 374 Q C -1.869 174.090 176.000 -0.068 0.000 0.963 374 Q CA -1.313 54.485 55.803 -0.009 0.000 0.783 374 Q CB 2.364 31.087 28.738 -0.025 0.000 1.467 374 Q HN 0.255 nan 8.270 nan 0.000 0.402 375 N N -0.377 118.277 118.700 -0.077 0.000 2.504 375 N HA 0.572 5.318 4.740 0.010 0.000 0.268 375 N C -2.192 173.256 175.510 -0.103 0.000 1.184 375 N CA -0.534 52.461 53.050 -0.092 0.000 0.875 375 N CB 2.358 40.794 38.487 -0.084 0.000 1.630 375 N HN 0.608 nan 8.380 nan 0.000 0.486 376 R N 2.393 122.846 120.500 -0.078 0.000 2.502 376 R HA 0.494 4.839 4.340 0.010 0.000 0.298 376 R C -0.775 175.600 176.300 0.125 0.000 1.018 376 R CA -0.707 55.392 56.100 -0.001 0.000 0.899 376 R CB 0.481 30.691 30.300 -0.150 0.000 1.181 376 R HN 0.658 nan 8.270 nan 0.000 0.444 377 I N 1.629 122.358 120.570 0.266 0.000 2.556 377 I HA 0.506 4.681 4.170 0.010 0.000 0.284 377 I C -0.019 176.175 176.117 0.128 0.000 1.114 377 I CA -0.330 61.003 61.300 0.054 0.000 1.418 377 I CB 1.354 39.353 38.000 -0.003 0.000 1.394 377 I HN 0.620 nan 8.210 nan 0.000 0.552 378 A N 4.717 127.483 122.820 -0.090 0.000 2.310 378 A HA 0.449 4.775 4.320 0.010 0.000 0.299 378 A C 1.206 178.694 177.584 -0.160 0.000 1.147 378 A CA -0.131 51.838 52.037 -0.113 0.000 0.818 378 A CB 0.896 19.739 19.000 -0.262 0.000 1.096 378 A HN 0.955 nan 8.150 nan 0.000 0.495 379 S N 1.327 116.957 115.700 -0.116 0.000 2.419 379 S HA -0.170 4.306 4.470 0.010 0.000 0.233 379 S C 1.096 175.635 174.600 -0.102 0.000 1.016 379 S CA 1.671 59.724 58.200 -0.245 0.000 0.974 379 S CB -0.400 62.742 63.200 -0.098 0.000 0.786 379 S HN 0.768 nan 8.310 nan 0.000 0.492 380 E N 0.894 121.076 120.200 -0.030 0.000 2.204 380 E HA 0.007 4.363 4.350 0.010 0.000 0.195 380 E C 1.431 178.084 176.600 0.090 0.000 0.990 380 E CA 0.739 57.178 56.400 0.065 0.000 0.821 380 E CB -0.434 29.352 29.700 0.144 0.000 0.750 380 E HN 0.616 nan 8.360 nan 0.000 0.477 381 F N 0.720 120.452 119.950 -0.363 0.000 2.367 381 F HA 0.071 4.603 4.527 0.009 0.000 0.298 381 F C 1.760 177.474 175.800 -0.143 0.000 1.094 381 F CA 0.839 58.717 58.000 -0.203 0.000 1.409 381 F CB -0.221 38.486 39.000 -0.488 0.000 1.064 381 F HN -0.030 nan 8.300 nan 0.000 0.528 382 N N -1.162 117.312 118.700 -0.377 0.000 2.135 382 N HA -0.160 4.586 4.740 0.010 0.000 0.186 382 N C 1.721 176.911 175.510 -0.534 0.000 1.027 382 N CA 1.818 54.191 53.050 -1.129 0.000 0.849 382 N CB -0.103 37.839 38.487 -0.908 0.000 1.002 382 N HN 0.096 nan 8.380 nan 0.000 0.425 383 T N 1.000 115.405 114.554 -0.247 0.000 2.777 383 T HA -0.105 4.251 4.350 0.010 0.000 0.266 383 T C 1.719 176.420 174.700 0.001 0.000 1.040 383 T CA 1.331 63.312 62.100 -0.198 0.000 1.141 383 T CB -0.282 68.458 68.868 -0.213 0.000 0.868 383 T HN 0.333 nan 8.240 nan 0.000 0.444 384 L N -1.343 119.902 121.223 0.038 0.000 2.376 384 L HA 0.179 4.525 4.340 0.010 0.000 0.219 384 L C 1.664 178.575 176.870 0.068 0.000 1.133 384 L CA 1.409 56.313 54.840 0.107 0.000 0.816 384 L CB -1.009 41.115 42.059 0.109 0.000 0.933 384 L HN 0.063 nan 8.230 nan 0.000 0.449 385 Y N -0.230 119.905 120.300 -0.275 0.000 2.470 385 Y HA 0.207 4.763 4.550 0.011 0.000 0.284 385 Y C 0.406 175.954 175.900 -0.587 0.000 1.188 385 Y CA -0.700 56.975 58.100 -0.708 0.000 1.269 385 Y CB -0.556 37.339 38.460 -0.942 0.000 1.094 385 Y HN 0.295 nan 8.280 nan 0.000 0.518 386 H N -0.731 118.272 119.070 -0.112 0.000 3.045 386 H HA 0.032 4.594 4.556 0.010 0.000 0.254 386 H C -0.530 174.876 175.328 0.131 0.000 1.747 386 H CA -0.312 55.686 56.048 -0.083 0.000 1.444 386 H CB -0.641 29.159 29.762 0.062 0.000 1.778 386 H HN 0.192 nan 8.280 nan 0.000 0.544 387 W N 1.735 122.989 121.300 -0.076 0.000 2.666 387 W HA 0.106 4.772 4.660 0.010 0.000 0.445 387 W C 0.518 177.011 176.519 -0.043 0.000 0.693 387 W CA -0.636 56.723 57.345 0.023 0.000 2.192 387 W CB -1.324 28.228 29.460 0.154 0.000 1.086 387 W HN 0.754 nan 8.180 nan 0.000 0.747 388 H N 0.524 119.848 119.070 0.423 0.000 2.456 388 H HA -0.099 4.463 4.556 0.009 0.000 0.296 388 H C -0.849 174.642 175.328 0.272 0.000 1.079 388 H CA 1.163 57.405 56.048 0.323 0.000 1.322 388 H CB -1.053 28.891 29.762 0.303 0.000 1.388 388 H HN -0.031 nan 8.280 nan 0.000 0.538 389 P HA -0.024 nan 4.420 nan 0.000 0.271 389 P C 0.172 177.565 177.300 0.155 0.000 1.535 389 P CA 0.880 64.092 63.100 0.187 0.000 0.820 389 P CB -0.121 31.638 31.700 0.098 0.000 1.606 390 L N -2.236 119.115 121.223 0.213 0.000 2.717 390 L HA 0.182 4.528 4.340 0.010 0.000 0.239 390 L C 0.671 177.647 176.870 0.176 0.000 1.086 390 L CA 0.025 54.972 54.840 0.179 0.000 0.897 390 L CB 0.211 42.407 42.059 0.228 0.000 1.214 390 L HN -0.058 nan 8.230 nan 0.000 0.508 391 L N 2.996 124.347 121.223 0.214 0.000 2.418 391 L HA 0.180 4.525 4.340 0.010 0.000 0.274 391 L C -1.886 175.068 176.870 0.139 0.000 1.135 391 L CA -1.529 53.408 54.840 0.162 0.000 0.870 391 L CB -0.033 42.264 42.059 0.397 0.000 1.154 391 L HN -0.121 nan 8.230 nan 0.000 0.462 392 P HA 0.067 nan 4.420 nan 0.000 0.286 392 P C -0.429 176.683 177.300 -0.313 0.000 1.293 392 P CA -0.367 62.471 63.100 -0.437 0.000 0.770 392 P CB 1.115 32.395 31.700 -0.700 0.000 1.206 393 D N -1.433 118.754 120.400 -0.356 0.000 2.289 393 D HA 0.009 4.655 4.640 0.010 0.000 0.207 393 D C 0.713 176.904 176.300 -0.181 0.000 0.966 393 D CA 1.346 55.278 54.000 -0.113 0.000 0.868 393 D CB 0.103 40.842 40.800 -0.102 0.000 0.943 393 D HN 0.510 nan 8.370 nan 0.000 0.514 394 T N -2.020 112.266 114.554 -0.448 0.000 2.923 394 T HA 0.516 4.872 4.350 0.010 0.000 0.311 394 T C -0.888 173.421 174.700 -0.652 0.000 1.183 394 T CA -0.886 60.968 62.100 -0.410 0.000 1.020 394 T CB 1.220 69.983 68.868 -0.175 0.000 1.165 394 T HN -0.240 nan 8.240 nan 0.000 0.482 395 F N 1.993 121.827 119.950 -0.193 0.000 2.350 395 F HA 0.392 4.925 4.527 0.010 0.000 0.365 395 F C 0.765 176.553 175.800 -0.021 0.000 1.122 395 F CA -0.894 56.960 58.000 -0.244 0.000 1.139 395 F CB 0.427 38.927 39.000 -0.834 0.000 1.220 395 F HN 0.569 nan 8.300 nan 0.000 0.499 396 N N 5.093 123.835 118.700 0.069 0.000 2.521 396 N HA 0.338 5.084 4.740 0.010 0.000 0.236 396 N C -0.730 174.778 175.510 -0.004 0.000 1.067 396 N CA -0.201 52.862 53.050 0.021 0.000 0.939 396 N CB 0.714 39.181 38.487 -0.034 0.000 1.201 396 N HN 0.509 nan 8.380 nan 0.000 0.511 397 I N 2.581 123.115 120.570 -0.061 0.000 2.313 397 I HA 0.037 4.213 4.170 0.010 0.000 0.286 397 I C 0.013 175.980 176.117 -0.249 0.000 1.091 397 I CA -0.649 60.445 61.300 -0.344 0.000 1.216 397 I CB 0.238 37.829 38.000 -0.681 0.000 1.434 397 I HN 0.325 nan 8.210 nan 0.000 0.487 398 E N 5.188 125.297 120.200 -0.152 0.000 1.701 398 E HA -0.285 4.071 4.350 0.010 0.000 0.353 398 E C 0.126 176.720 176.600 -0.011 0.000 0.620 398 E CA 0.983 57.347 56.400 -0.060 0.000 1.322 398 E CB -0.301 29.379 29.700 -0.033 0.000 0.440 398 E HN 0.700 nan 8.360 nan 0.000 0.397 399 D N 0.570 120.966 120.400 -0.006 0.000 2.765 399 D HA -0.125 4.521 4.640 0.010 0.000 0.189 399 D C -0.498 175.793 176.300 -0.015 0.000 0.939 399 D CA 1.292 55.300 54.000 0.014 0.000 0.998 399 D CB -0.243 40.598 40.800 0.068 0.000 1.044 399 D HN 0.410 nan 8.370 nan 0.000 0.457 400 Q N -0.417 119.344 119.800 -0.064 0.000 2.534 400 Q HA 0.462 4.808 4.340 0.010 0.000 0.290 400 Q C -1.228 174.660 176.000 -0.187 0.000 0.991 400 Q CA -0.287 55.404 55.803 -0.188 0.000 0.783 400 Q CB 1.664 30.213 28.738 -0.316 0.000 1.470 400 Q HN 0.217 nan 8.270 nan 0.000 0.406 401 E N 1.994 122.032 120.200 -0.270 0.000 3.117 401 E HA 0.209 4.565 4.350 0.010 0.000 0.262 401 E C -0.992 175.534 176.600 -0.123 0.000 1.202 401 E CA -0.146 56.172 56.400 -0.137 0.000 0.853 401 E CB 0.665 30.299 29.700 -0.110 0.000 1.426 401 E HN 0.385 nan 8.360 nan 0.000 0.387 402 Y N 1.272 121.620 120.300 0.079 0.000 2.550 402 Y HA -0.026 4.530 4.550 0.010 0.000 0.343 402 Y C 1.536 177.539 175.900 0.172 0.000 1.245 402 Y CA 0.039 58.239 58.100 0.165 0.000 1.462 402 Y CB 0.464 39.104 38.460 0.300 0.000 1.340 402 Y HN 0.210 nan 8.280 nan 0.000 0.604 403 S N 0.901 116.818 115.700 0.362 0.000 2.672 403 S HA 0.270 4.745 4.470 0.010 0.000 0.276 403 S C 0.636 175.530 174.600 0.490 0.000 1.207 403 S CA -0.790 57.607 58.200 0.328 0.000 1.002 403 S CB 0.534 63.879 63.200 0.240 0.000 0.998 403 S HN 0.554 nan 8.310 nan 0.000 0.542 404 F N 1.543 121.674 119.950 0.302 0.000 2.120 404 F HA -0.108 4.425 4.527 0.010 0.000 0.300 404 F C 2.224 178.168 175.800 0.240 0.000 1.095 404 F CA 1.856 60.085 58.000 0.382 0.000 1.249 404 F CB -0.641 38.510 39.000 0.253 0.000 0.995 404 F HN 0.549 nan 8.300 nan 0.000 0.480 405 K N -0.126 120.498 120.400 0.373 0.000 2.152 405 K HA -0.189 4.137 4.320 0.010 0.000 0.206 405 K C 1.783 178.500 176.600 0.195 0.000 1.048 405 K CA 1.502 57.923 56.287 0.223 0.000 0.933 405 K CB -0.437 32.170 32.500 0.178 0.000 0.721 405 K HN 0.398 nan 8.250 nan 0.000 0.447 406 Q N -1.422 118.540 119.800 0.270 0.000 2.373 406 Q HA 0.121 4.466 4.340 0.010 0.000 0.210 406 Q C 1.531 177.665 176.000 0.224 0.000 0.913 406 Q CA 0.190 56.156 55.803 0.271 0.000 0.911 406 Q CB 0.028 29.008 28.738 0.403 0.000 1.040 406 Q HN 0.182 nan 8.270 nan 0.000 0.521 407 F N 1.583 121.564 119.950 0.052 0.000 2.098 407 F HA 0.009 4.542 4.527 0.010 0.000 0.294 407 F C 0.697 176.364 175.800 -0.222 0.000 1.107 407 F CA 0.517 58.421 58.000 -0.159 0.000 1.234 407 F CB 0.013 38.831 39.000 -0.304 0.000 1.002 407 F HN -0.102 nan 8.300 nan 0.000 0.472 408 L N 1.592 122.736 121.223 -0.132 0.000 2.615 408 L HA -0.200 4.146 4.340 0.010 0.000 0.284 408 L C 0.335 176.900 176.870 -0.508 0.000 1.237 408 L CA 0.179 54.734 54.840 -0.476 0.000 0.905 408 L CB -0.606 41.011 42.059 -0.736 0.000 1.149 408 L HN 0.467 nan 8.230 nan 0.000 0.499 409 Y N 0.589 120.861 120.300 -0.048 0.000 4.656 409 Y HA -0.298 4.258 4.550 0.010 0.000 0.221 409 Y C 0.777 176.633 175.900 -0.074 0.000 1.045 409 Y CA 0.531 58.620 58.100 -0.018 0.000 1.926 409 Y CB -2.313 36.171 38.460 0.040 0.000 1.618 409 Y HN 0.678 nan 8.280 nan 0.000 0.615 410 N N 1.607 120.254 118.700 -0.088 0.000 2.918 410 N HA 0.189 4.935 4.740 0.010 0.000 0.247 410 N C 0.234 175.624 175.510 -0.201 0.000 1.117 410 N CA -0.003 52.971 53.050 -0.127 0.000 1.005 410 N CB -0.406 37.999 38.487 -0.136 0.000 1.297 410 N HN 0.565 nan 8.380 nan 0.000 0.513 411 N N -0.439 118.160 118.700 -0.169 0.000 2.461 411 N HA -0.006 4.740 4.740 0.010 0.000 0.188 411 N C 0.914 176.324 175.510 -0.166 0.000 1.134 411 N CA 0.078 53.027 53.050 -0.167 0.000 0.878 411 N CB 0.394 38.774 38.487 -0.177 0.000 0.972 411 N HN 0.264 nan 8.380 nan 0.000 0.456 412 S N 0.571 116.177 115.700 -0.156 0.000 2.453 412 S HA 0.060 4.536 4.470 0.010 0.000 0.231 412 S C 1.774 176.334 174.600 -0.067 0.000 1.005 412 S CA 0.466 58.593 58.200 -0.121 0.000 0.949 412 S CB 0.028 63.173 63.200 -0.091 0.000 0.774 412 S HN 0.331 nan 8.310 nan 0.000 0.510 413 I N 0.914 121.453 120.570 -0.051 0.000 2.286 413 I HA -0.135 4.041 4.170 0.010 0.000 0.245 413 I C 2.290 178.543 176.117 0.226 0.000 1.104 413 I CA 0.698 62.044 61.300 0.077 0.000 1.397 413 I CB -0.291 37.646 38.000 -0.105 0.000 1.072 413 I HN 0.254 nan 8.210 nan 0.000 0.417 414 L N 1.042 122.278 121.223 0.023 0.000 1.994 414 L HA -0.182 4.164 4.340 0.010 0.000 0.208 414 L C 2.282 179.049 176.870 -0.171 0.000 1.071 414 L CA 1.926 56.622 54.840 -0.241 0.000 0.745 414 L CB -0.617 41.255 42.059 -0.311 0.000 0.892 414 L HN 0.132 nan 8.230 nan 0.000 0.431 415 L N -0.757 120.364 121.223 -0.171 0.000 2.191 415 L HA -0.142 4.204 4.340 0.010 0.000 0.212 415 L C 2.581 179.399 176.870 -0.087 0.000 1.103 415 L CA 0.783 55.500 54.840 -0.204 0.000 0.769 415 L CB -0.633 41.283 42.059 -0.238 0.000 0.908 415 L HN 0.372 nan 8.230 nan 0.000 0.438 416 E N 0.013 120.171 120.200 -0.070 0.000 2.072 416 E HA -0.180 4.176 4.350 0.010 0.000 0.191 416 E C 1.947 178.410 176.600 -0.229 0.000 0.985 416 E CA 1.583 57.886 56.400 -0.161 0.000 0.801 416 E CB 0.121 29.686 29.700 -0.224 0.000 0.750 416 E HN 0.619 nan 8.360 nan 0.000 0.452 417 H N -1.750 117.404 119.070 0.140 0.000 2.460 417 H HA 0.331 4.893 4.556 0.010 0.000 0.297 417 H C 0.578 175.986 175.328 0.132 0.000 1.023 417 H CA 0.643 56.804 56.048 0.188 0.000 1.321 417 H CB 0.489 30.451 29.762 0.333 0.000 1.455 417 H HN 0.205 nan 8.280 nan 0.000 0.539 418 G N 2.099 110.991 108.800 0.153 0.000 3.115 418 G HA2 -0.212 3.754 3.960 0.010 0.000 0.291 418 G HA3 -0.212 3.754 3.960 0.010 0.000 0.291 418 G C 0.597 175.478 174.900 -0.031 0.000 1.012 418 G CA 0.169 45.276 45.100 0.012 0.000 0.929 418 G HN 0.379 nan 8.290 nan 0.000 0.413 419 L N 0.155 121.236 121.223 -0.236 0.000 3.144 419 L HA -0.426 3.920 4.340 0.010 0.000 0.195 419 L C 2.984 179.853 176.870 -0.002 0.000 3.657 419 L CA 3.152 57.892 54.840 -0.167 0.000 0.571 419 L CB -2.105 39.830 42.059 -0.207 0.000 2.753 419 L HN 0.682 nan 8.230 nan 0.000 0.389 420 T N -1.340 113.210 114.554 -0.006 0.000 2.607 420 T HA -0.260 4.096 4.350 0.010 0.000 0.267 420 T C 1.101 175.839 174.700 0.063 0.000 1.049 420 T CA 2.038 64.148 62.100 0.017 0.000 1.162 420 T CB -0.233 68.641 68.868 0.010 0.000 0.863 420 T HN 0.253 nan 8.240 nan 0.000 0.424 421 Q N 0.001 119.865 119.800 0.107 0.000 2.681 421 Q HA 0.416 4.762 4.340 0.010 0.000 0.222 421 Q C -0.688 175.422 176.000 0.182 0.000 1.258 421 Q CA -0.230 55.639 55.803 0.110 0.000 1.014 421 Q CB -0.402 28.410 28.738 0.123 0.000 1.384 421 Q HN 0.457 nan 8.270 nan 0.000 0.570 422 F N 0.337 120.188 119.950 -0.165 0.000 1.837 422 F HA -0.034 4.499 4.527 0.010 0.000 0.371 422 F C 1.018 176.671 175.800 -0.245 0.000 1.006 422 F CA 0.293 58.087 58.000 -0.342 0.000 1.120 422 F CB 0.271 39.102 39.000 -0.282 0.000 1.527 422 F HN 0.196 nan 8.300 nan 0.000 0.423 423 V N 0.535 120.500 119.914 0.084 0.000 2.453 423 V HA -0.180 3.946 4.120 0.010 0.000 0.247 423 V C 1.903 178.035 176.094 0.063 0.000 1.048 423 V CA 2.417 64.753 62.300 0.060 0.000 1.049 423 V CB -0.331 31.492 31.823 -0.000 0.000 0.672 423 V HN 0.298 nan 8.190 nan 0.000 0.457 424 E N 0.160 120.387 120.200 0.045 0.000 2.031 424 E HA -0.158 4.198 4.350 0.010 0.000 0.193 424 E C 2.411 179.038 176.600 0.045 0.000 0.994 424 E CA 1.682 58.117 56.400 0.059 0.000 0.800 424 E CB -0.190 29.538 29.700 0.048 0.000 0.752 424 E HN 0.532 nan 8.360 nan 0.000 0.447 425 S N 0.624 116.299 115.700 -0.040 0.000 2.378 425 S HA -0.174 4.302 4.470 0.010 0.000 0.221 425 S C 1.706 176.372 174.600 0.110 0.000 1.037 425 S CA 1.205 59.364 58.200 -0.068 0.000 1.069 425 S CB -0.516 62.488 63.200 -0.326 0.000 1.006 425 S HN 0.190 nan 8.310 nan 0.000 0.423 426 F N 2.209 122.155 119.950 -0.006 0.000 2.236 426 F HA -0.110 4.423 4.527 0.010 0.000 0.302 426 F C 2.770 178.626 175.800 0.094 0.000 1.073 426 F CA 0.740 58.783 58.000 0.072 0.000 1.336 426 F CB -1.951 37.138 39.000 0.147 0.000 1.040 426 F HN 0.193 nan 8.300 nan 0.000 0.507 427 T N -0.658 114.046 114.554 0.250 0.000 2.867 427 T HA -0.142 4.214 4.350 0.010 0.000 0.268 427 T C 1.276 176.076 174.700 0.168 0.000 1.057 427 T CA 0.918 63.121 62.100 0.172 0.000 1.136 427 T CB -0.210 68.735 68.868 0.128 0.000 0.874 427 T HN 0.068 nan 8.240 nan 0.000 0.466 428 R N 1.897 122.491 120.500 0.156 0.000 3.785 428 R HA 0.371 4.717 4.340 0.010 0.000 0.255 428 R C -0.296 176.067 176.300 0.103 0.000 1.485 428 R CA -0.070 56.099 56.100 0.116 0.000 1.555 428 R CB 0.211 30.563 30.300 0.088 0.000 1.362 428 R HN 0.256 nan 8.270 nan 0.000 0.702 429 Q N 2.157 122.021 119.800 0.106 0.000 2.842 429 Q HA 0.123 4.469 4.340 0.010 0.000 0.215 429 Q C -0.687 175.346 176.000 0.056 0.000 0.764 429 Q CA -0.410 55.437 55.803 0.072 0.000 0.994 429 Q CB 0.678 29.477 28.738 0.101 0.000 1.554 429 Q HN 0.481 nan 8.270 nan 0.000 0.475 430 I N 0.522 121.125 120.570 0.056 0.000 2.948 430 I HA 0.496 4.672 4.170 0.010 0.000 0.290 430 I C 0.270 176.456 176.117 0.115 0.000 1.226 430 I CA -0.123 61.226 61.300 0.081 0.000 1.413 430 I CB 0.369 38.437 38.000 0.112 0.000 1.352 430 I HN 0.566 nan 8.210 nan 0.000 0.597 431 A N 3.651 126.544 122.820 0.122 0.000 2.299 431 A HA 0.756 5.082 4.320 0.010 0.000 0.332 431 A C 0.370 178.089 177.584 0.224 0.000 1.131 431 A CA -0.162 51.977 52.037 0.169 0.000 0.844 431 A CB 0.852 19.904 19.000 0.087 0.000 1.251 431 A HN 1.002 nan 8.150 nan 0.000 0.486 432 G N -0.287 108.673 108.800 0.267 0.000 2.667 432 G HA2 0.408 4.374 3.960 0.010 0.000 0.250 432 G HA3 0.408 4.374 3.960 0.010 0.000 0.250 432 G C 0.151 174.936 174.900 -0.192 0.000 1.212 432 G CA -0.485 44.527 45.100 -0.146 0.000 0.874 432 G HN 0.790 nan 8.290 nan 0.000 0.561 433 R N -0.268 120.057 120.500 -0.292 0.000 2.410 433 R HA 0.306 4.652 4.340 0.010 0.000 0.288 433 R C 1.037 177.223 176.300 -0.190 0.000 1.051 433 R CA -0.608 55.335 56.100 -0.262 0.000 1.021 433 R CB 1.354 31.494 30.300 -0.266 0.000 1.032 433 R HN 0.273 nan 8.270 nan 0.000 0.481 434 V N 3.088 122.882 119.914 -0.200 0.000 2.283 434 V HA -0.002 4.124 4.120 0.010 0.000 0.239 434 V C 1.136 177.183 176.094 -0.077 0.000 1.035 434 V CA 1.651 63.890 62.300 -0.100 0.000 1.018 434 V CB -0.541 31.226 31.823 -0.092 0.000 0.658 434 V HN 0.884 nan 8.190 nan 0.000 0.459 435 A N -0.728 122.050 122.820 -0.071 0.000 2.280 435 A HA 0.518 4.844 4.320 0.010 0.000 0.268 435 A C 1.505 179.027 177.584 -0.103 0.000 1.111 435 A CA 0.632 52.629 52.037 -0.066 0.000 0.814 435 A CB -0.111 18.869 19.000 -0.032 0.000 1.093 435 A HN 1.321 nan 8.150 nan 0.000 0.498 436 G N -1.614 107.131 108.800 -0.092 0.000 2.349 436 G HA2 0.401 4.367 3.960 0.010 0.000 0.213 436 G HA3 0.401 4.367 3.960 0.010 0.000 0.213 436 G C 1.546 176.391 174.900 -0.092 0.000 1.044 436 G CA 0.665 45.705 45.100 -0.099 0.000 0.633 436 G HN 3.097 nan 8.290 nan 0.000 0.506 437 G N -0.864 107.882 108.800 -0.091 0.000 2.619 437 G HA2 0.405 4.371 3.960 0.010 0.000 0.686 437 G HA3 0.405 4.371 3.960 0.010 0.000 0.686 437 G C 0.202 175.057 174.900 -0.075 0.000 1.256 437 G CA 0.417 45.469 45.100 -0.081 0.000 0.826 437 G HN 1.586 nan 8.290 nan 0.000 0.619 438 R N -1.109 119.356 120.500 -0.059 0.000 3.591 438 R HA -0.224 4.122 4.340 0.010 0.000 0.268 438 R C 0.884 177.157 176.300 -0.045 0.000 1.102 438 R CA 1.195 57.267 56.100 -0.046 0.000 0.732 438 R CB -0.993 29.280 30.300 -0.046 0.000 1.117 438 R HN 0.558 nan 8.270 nan 0.000 0.472 439 N N -0.351 118.322 118.700 -0.044 0.000 2.282 439 N HA 0.106 4.852 4.740 0.010 0.000 0.240 439 N C -0.935 174.594 175.510 0.032 0.000 1.182 439 N CA -0.032 52.993 53.050 -0.041 0.000 0.874 439 N CB 0.974 39.395 38.487 -0.110 0.000 1.126 439 N HN 0.016 nan 8.380 nan 0.000 0.516 440 V N 2.681 122.626 119.914 0.052 0.000 2.408 440 V HA 0.317 4.443 4.120 0.010 0.000 0.267 440 V C -2.031 174.110 176.094 0.078 0.000 1.047 440 V CA -1.609 60.754 62.300 0.105 0.000 0.937 440 V CB 1.041 32.931 31.823 0.111 0.000 0.999 440 V HN 0.115 nan 8.190 nan 0.000 0.472 441 P HA 0.092 nan 4.420 nan 0.000 0.262 441 P C 1.074 178.327 177.300 -0.078 0.000 1.182 441 P CA 0.292 63.394 63.100 0.004 0.000 0.761 441 P CB 0.399 32.096 31.700 -0.004 0.000 0.795 442 I N 2.145 122.658 120.570 -0.094 0.000 2.850 442 I HA -0.231 3.945 4.170 0.010 0.000 0.266 442 I C 1.919 177.941 176.117 -0.157 0.000 1.257 442 I CA 1.096 62.341 61.300 -0.091 0.000 1.465 442 I CB -0.590 37.371 38.000 -0.064 0.000 1.091 442 I HN 0.385 nan 8.210 nan 0.000 0.467 443 A N 1.081 123.711 122.820 -0.316 0.000 1.929 443 A HA -0.074 4.252 4.320 0.010 0.000 0.216 443 A C 1.971 179.392 177.584 -0.272 0.000 1.176 443 A CA 1.545 53.321 52.037 -0.434 0.000 0.628 443 A CB -0.504 17.826 19.000 -1.116 0.000 0.816 443 A HN 0.357 nan 8.150 nan 0.000 0.444 444 V N -0.981 118.805 119.914 -0.213 0.000 3.170 444 V HA 0.104 4.230 4.120 0.010 0.000 0.354 444 V C 1.440 177.495 176.094 -0.065 0.000 1.350 444 V CA 0.559 62.803 62.300 -0.093 0.000 1.244 444 V CB -1.029 30.764 31.823 -0.050 0.000 1.222 444 V HN 0.720 nan 8.190 nan 0.000 0.478 445 Q N 1.445 121.215 119.800 -0.051 0.000 2.226 445 Q HA -0.031 4.314 4.340 0.010 0.000 0.204 445 Q C 2.031 178.025 176.000 -0.011 0.000 0.975 445 Q CA 1.978 57.773 55.803 -0.012 0.000 0.866 445 Q CB -0.466 28.262 28.738 -0.016 0.000 0.915 445 Q HN 0.598 nan 8.270 nan 0.000 0.440 446 A N 1.088 123.892 122.820 -0.028 0.000 1.930 446 A HA -0.081 4.244 4.320 0.010 0.000 0.217 446 A C 2.314 179.877 177.584 -0.035 0.000 1.175 446 A CA 1.416 53.439 52.037 -0.024 0.000 0.627 446 A CB -0.635 18.353 19.000 -0.019 0.000 0.815 446 A HN 0.257 nan 8.150 nan 0.000 0.443 447 V N -0.291 119.585 119.914 -0.063 0.000 2.379 447 V HA -0.180 3.946 4.120 0.010 0.000 0.245 447 V C 3.008 179.071 176.094 -0.053 0.000 1.044 447 V CA 1.742 63.987 62.300 -0.091 0.000 1.036 447 V CB -1.150 30.514 31.823 -0.266 0.000 0.664 447 V HN 0.592 nan 8.190 nan 0.000 0.453 448 A N -0.220 122.607 122.820 0.012 0.000 1.930 448 A HA -0.228 4.098 4.320 0.010 0.000 0.217 448 A C 2.363 180.004 177.584 0.095 0.000 1.175 448 A CA 2.021 54.147 52.037 0.149 0.000 0.627 448 A CB -0.432 18.709 19.000 0.235 0.000 0.815 448 A HN 0.484 nan 8.150 nan 0.000 0.443 449 K N -0.239 120.186 120.400 0.041 0.000 2.097 449 K HA -0.043 4.283 4.320 0.010 0.000 0.205 449 K C 2.169 178.747 176.600 -0.037 0.000 1.050 449 K CA 1.084 57.385 56.287 0.024 0.000 0.938 449 K CB -0.315 32.192 32.500 0.012 0.000 0.718 449 K HN 0.345 nan 8.250 nan 0.000 0.442 450 A N 0.896 123.676 122.820 -0.067 0.000 1.908 450 A HA -0.159 4.167 4.320 0.010 0.000 0.218 450 A C 2.186 179.648 177.584 -0.203 0.000 1.181 450 A CA 2.166 54.145 52.037 -0.097 0.000 0.627 450 A CB -0.701 18.256 19.000 -0.071 0.000 0.818 450 A HN 0.377 nan 8.150 nan 0.000 0.445 451 S N -0.184 115.294 115.700 -0.371 0.000 2.383 451 S HA -0.134 4.342 4.470 0.010 0.000 0.229 451 S C 1.793 176.079 174.600 -0.524 0.000 1.030 451 S CA 1.540 59.294 58.200 -0.744 0.000 1.002 451 S CB -0.516 61.705 63.200 -1.632 0.000 0.829 451 S HN 0.557 nan 8.310 nan 0.000 0.467 452 I N 1.729 122.153 120.570 -0.243 0.000 2.133 452 I HA -0.185 3.991 4.170 0.010 0.000 0.238 452 I C 2.101 178.166 176.117 -0.087 0.000 1.074 452 I CA 1.211 62.483 61.300 -0.046 0.000 1.342 452 I CB -0.554 37.501 38.000 0.093 0.000 1.053 452 I HN 0.169 nan 8.210 nan 0.000 0.404 453 D N 0.696 121.051 120.400 -0.075 0.000 2.123 453 D HA -0.216 4.430 4.640 0.010 0.000 0.196 453 D C 2.244 178.499 176.300 -0.076 0.000 0.992 453 D CA 1.401 55.368 54.000 -0.055 0.000 0.833 453 D CB -0.326 40.453 40.800 -0.035 0.000 0.954 453 D HN 0.466 nan 8.370 nan 0.000 0.455 454 Q N 0.336 120.062 119.800 -0.123 0.000 2.046 454 Q HA -0.065 4.281 4.340 0.010 0.000 0.200 454 Q C 2.373 178.258 176.000 -0.192 0.000 0.975 454 Q CA 1.188 56.919 55.803 -0.119 0.000 0.836 454 Q CB -0.028 28.640 28.738 -0.117 0.000 0.896 454 Q HN 0.101 nan 8.270 nan 0.000 0.428 455 S N 0.620 116.092 115.700 -0.380 0.000 2.387 455 S HA -0.174 4.302 4.470 0.010 0.000 0.230 455 S C 1.755 176.197 174.600 -0.264 0.000 1.035 455 S CA 1.158 58.928 58.200 -0.716 0.000 1.014 455 S CB -0.166 62.545 63.200 -0.815 0.000 0.836 455 S HN 0.308 nan 8.310 nan 0.000 0.466 456 R N 1.180 121.613 120.500 -0.112 0.000 2.062 456 R HA -0.103 4.243 4.340 0.010 0.000 0.229 456 R C 2.517 178.843 176.300 0.043 0.000 1.128 456 R CA 1.554 57.659 56.100 0.008 0.000 0.960 456 R CB -0.402 29.904 30.300 0.011 0.000 0.855 456 R HN 0.701 nan 8.270 nan 0.000 0.432 457 E N 0.639 120.855 120.200 0.025 0.000 2.204 457 E HA -0.154 4.202 4.350 0.010 0.000 0.194 457 E C 1.482 178.136 176.600 0.092 0.000 0.989 457 E CA 0.975 57.408 56.400 0.056 0.000 0.824 457 E CB -0.188 29.542 29.700 0.050 0.000 0.756 457 E HN 0.265 nan 8.360 nan 0.000 0.477 458 M N 1.041 120.706 119.600 0.108 0.000 2.639 458 M HA 0.089 4.575 4.480 0.010 0.000 0.220 458 M C -0.402 176.051 176.300 0.255 0.000 1.155 458 M CA 0.223 55.636 55.300 0.189 0.000 1.003 458 M CB 0.068 32.827 32.600 0.264 0.000 1.725 458 M HN -0.072 nan 8.290 nan 0.000 0.489 459 K N 0.312 120.829 120.400 0.194 0.000 3.311 459 K HA -0.224 4.102 4.320 0.010 0.000 0.270 459 K C -0.725 176.024 176.600 0.247 0.000 0.927 459 K CA 0.723 57.115 56.287 0.176 0.000 0.706 459 K CB -1.930 30.634 32.500 0.107 0.000 1.418 459 K HN 0.282 nan 8.250 nan 0.000 0.459 460 Y N 0.819 121.173 120.300 0.090 0.000 2.158 460 Y HA 0.000 4.556 4.550 0.009 0.000 0.365 460 Y C 1.743 177.747 175.900 0.172 0.000 1.301 460 Y CA 0.162 58.358 58.100 0.160 0.000 1.735 460 Y CB 0.456 39.012 38.460 0.159 0.000 1.509 460 Y HN 0.170 nan 8.280 nan 0.000 0.657 461 Q N -0.338 119.707 119.800 0.409 0.000 2.306 461 Q HA 0.415 4.761 4.340 0.010 0.000 0.269 461 Q C -0.390 175.823 176.000 0.355 0.000 1.053 461 Q CA -1.017 54.922 55.803 0.227 0.000 0.879 461 Q CB 1.811 30.508 28.738 -0.068 0.000 1.344 461 Q HN 0.737 nan 8.270 nan 0.000 0.464 462 S N 0.002 115.828 115.700 0.210 0.000 2.580 462 S HA -0.022 4.454 4.470 0.010 0.000 0.266 462 S C 1.061 175.825 174.600 0.273 0.000 1.354 462 S CA -0.425 57.899 58.200 0.206 0.000 1.008 462 S CB 0.369 63.635 63.200 0.111 0.000 0.898 462 S HN 0.694 nan 8.310 nan 0.000 0.555 463 L N 1.642 122.982 121.223 0.194 0.000 2.079 463 L HA -0.143 4.203 4.340 0.010 0.000 0.210 463 L C 1.869 178.821 176.870 0.137 0.000 1.081 463 L CA 2.092 57.036 54.840 0.174 0.000 0.752 463 L CB -1.252 40.863 42.059 0.093 0.000 0.896 463 L HN 0.827 nan 8.230 nan 0.000 0.433 464 N N -0.905 117.833 118.700 0.064 0.000 2.188 464 N HA -0.166 4.580 4.740 0.010 0.000 0.184 464 N C 1.624 177.128 175.510 -0.010 0.000 1.018 464 N CA 1.065 54.112 53.050 -0.005 0.000 0.858 464 N CB -0.050 38.418 38.487 -0.030 0.000 0.989 464 N HN 0.424 nan 8.380 nan 0.000 0.426 465 E N 0.503 120.698 120.200 -0.009 0.000 2.077 465 E HA -0.166 4.190 4.350 0.010 0.000 0.193 465 E C 1.619 178.140 176.600 -0.131 0.000 0.989 465 E CA 1.144 57.477 56.400 -0.110 0.000 0.800 465 E CB -0.390 29.198 29.700 -0.186 0.000 0.746 465 E HN 0.521 nan 8.360 nan 0.000 0.452 466 Y N 1.102 121.431 120.300 0.049 0.000 2.181 466 Y HA -0.123 4.432 4.550 0.009 0.000 0.288 466 Y C 2.629 178.623 175.900 0.157 0.000 1.146 466 Y CA 1.330 59.508 58.100 0.130 0.000 1.164 466 Y CB -0.182 38.345 38.460 0.112 0.000 0.982 466 Y HN -0.028 nan 8.280 nan 0.000 0.515 467 R N 0.216 120.819 120.500 0.171 0.000 2.083 467 R HA -0.191 4.155 4.340 0.010 0.000 0.237 467 R C 2.198 178.528 176.300 0.049 0.000 1.137 467 R CA 1.781 57.916 56.100 0.058 0.000 0.951 467 R CB -0.251 29.990 30.300 -0.099 0.000 0.851 467 R HN 0.325 nan 8.270 nan 0.000 0.434 468 K N 0.021 120.416 120.400 -0.008 0.000 2.002 468 K HA -0.190 4.136 4.320 0.010 0.000 0.209 468 K C 2.101 178.660 176.600 -0.067 0.000 1.048 468 K CA 1.388 57.642 56.287 -0.055 0.000 0.930 468 K CB -0.192 32.252 32.500 -0.093 0.000 0.714 468 K HN -0.074 nan 8.250 nan 0.000 0.438 469 R N 0.861 121.313 120.500 -0.080 0.000 2.170 469 R HA -0.137 4.209 4.340 0.010 0.000 0.242 469 R C 0.800 176.868 176.300 -0.387 0.000 1.145 469 R CA 1.507 57.472 56.100 -0.225 0.000 0.984 469 R CB -0.378 29.782 30.300 -0.233 0.000 0.869 469 R HN 0.100 nan 8.270 nan 0.000 0.455 470 F N 0.441 120.331 119.950 -0.100 0.000 2.750 470 F HA 0.304 4.837 4.527 0.009 0.000 0.297 470 F C 0.415 176.165 175.800 -0.082 0.000 1.138 470 F CA 0.009 57.941 58.000 -0.114 0.000 1.346 470 F CB 0.194 39.125 39.000 -0.115 0.000 0.965 470 F HN -0.077 nan 8.300 nan 0.000 0.514 471 S N 0.387 116.090 115.700 0.005 0.000 3.587 471 S HA -0.204 4.272 4.470 0.010 0.000 0.337 471 S C 0.053 174.673 174.600 0.033 0.000 1.119 471 S CA 0.301 58.513 58.200 0.020 0.000 0.976 471 S CB -2.185 61.048 63.200 0.056 0.000 0.922 471 S HN 0.321 nan 8.310 nan 0.000 0.503 472 L N 0.198 121.430 121.223 0.015 0.000 2.332 472 L HA 0.541 4.887 4.340 0.010 0.000 0.269 472 L C 0.522 177.354 176.870 -0.063 0.000 1.016 472 L CA -0.815 54.012 54.840 -0.022 0.000 0.809 472 L CB 0.954 42.984 42.059 -0.047 0.000 1.280 472 L HN 0.010 nan 8.230 nan 0.000 0.447 473 K N 2.716 123.061 120.400 -0.090 0.000 2.234 473 K HA 0.345 4.670 4.320 0.010 0.000 0.277 473 K C -2.331 174.163 176.600 -0.176 0.000 1.038 473 K CA -1.751 54.482 56.287 -0.091 0.000 0.888 473 K CB 1.205 33.678 32.500 -0.044 0.000 1.091 473 K HN 0.235 nan 8.250 nan 0.000 0.467 474 P HA -0.105 nan 4.420 nan 0.000 0.266 474 P C -0.928 176.311 177.300 -0.101 0.000 1.195 474 P CA 0.145 63.146 63.100 -0.165 0.000 0.768 474 P CB 0.264 31.910 31.700 -0.089 0.000 0.838 475 Y N 1.226 121.489 120.300 -0.061 0.000 2.465 475 Y HA 0.014 4.570 4.550 0.010 0.000 0.331 475 Y C 2.232 178.070 175.900 -0.103 0.000 1.102 475 Y CA 0.227 58.278 58.100 -0.082 0.000 1.358 475 Y CB -0.117 38.276 38.460 -0.112 0.000 1.213 475 Y HN 0.415 nan 8.280 nan 0.000 0.525 476 T N -2.015 112.605 114.554 0.110 0.000 3.067 476 T HA 0.128 4.484 4.350 0.010 0.000 0.261 476 T C 0.342 175.027 174.700 -0.025 0.000 1.110 476 T CA 0.615 62.729 62.100 0.024 0.000 1.113 476 T CB -0.167 68.720 68.868 0.030 0.000 0.917 476 T HN 0.503 nan 8.240 nan 0.000 0.499 477 S N -1.094 114.574 115.700 -0.054 0.000 2.565 477 S HA 0.569 5.045 4.470 0.010 0.000 0.269 477 S C -0.117 174.389 174.600 -0.157 0.000 1.153 477 S CA -0.969 57.176 58.200 -0.091 0.000 0.835 477 S CB 0.419 63.615 63.200 -0.007 0.000 1.122 477 S HN -0.072 nan 8.310 nan 0.000 0.462 478 F N 1.307 121.216 119.950 -0.067 0.000 2.250 478 F HA 0.005 4.533 4.527 0.001 0.000 0.301 478 F C 2.242 177.944 175.800 -0.163 0.000 1.077 478 F CA 1.575 59.507 58.000 -0.114 0.000 1.348 478 F CB -0.436 38.521 39.000 -0.073 0.000 1.040 478 F HN 0.624 nan 8.300 nan 0.000 0.509 479 E N -0.163 120.071 120.200 0.057 0.000 2.152 479 E HA -0.178 4.178 4.350 0.010 0.000 0.192 479 E C 1.990 178.518 176.600 -0.120 0.000 0.983 479 E CA 0.980 57.366 56.400 -0.023 0.000 0.818 479 E CB -0.346 29.356 29.700 0.003 0.000 0.758 479 E HN 0.492 nan 8.360 nan 0.000 0.467 480 E N 0.329 120.425 120.200 -0.173 0.000 2.106 480 E HA -0.173 4.183 4.350 0.010 0.000 0.192 480 E C 1.890 178.115 176.600 -0.626 0.000 0.984 480 E CA 0.588 56.838 56.400 -0.250 0.000 0.806 480 E CB -0.008 29.614 29.700 -0.130 0.000 0.750 480 E HN 0.206 nan 8.360 nan 0.000 0.458 481 L N 1.061 121.762 121.223 -0.870 0.000 1.976 481 L HA -0.170 4.176 4.340 0.010 0.000 0.209 481 L C 2.548 179.112 176.870 -0.509 0.000 1.071 481 L CA 2.963 57.105 54.840 -1.164 0.000 0.746 481 L CB -1.289 40.410 42.059 -0.601 0.000 0.890 481 L HN 0.334 nan 8.230 nan 0.000 0.432 482 T N -3.340 111.056 114.554 -0.265 0.000 2.942 482 T HA 0.183 4.539 4.350 0.010 0.000 0.265 482 T C 1.600 176.227 174.700 -0.121 0.000 1.062 482 T CA 0.746 62.759 62.100 -0.146 0.000 1.139 482 T CB -0.766 68.051 68.868 -0.086 0.000 0.883 482 T HN 0.961 nan 8.240 nan 0.000 0.468 483 G N 1.730 110.457 108.800 -0.122 0.000 2.147 483 G HA2 -0.097 3.869 3.960 0.010 0.000 0.244 483 G HA3 -0.097 3.869 3.960 0.010 0.000 0.244 483 G C -0.157 174.707 174.900 -0.059 0.000 1.005 483 G CA 0.662 45.713 45.100 -0.082 0.000 0.713 483 G HN 1.089 nan 8.290 nan 0.000 0.515 484 E N -3.294 116.872 120.200 -0.057 0.000 2.394 484 E HA 0.812 5.168 4.350 0.010 0.000 0.266 484 E C 0.432 177.010 176.600 -0.037 0.000 1.065 484 E CA -0.945 55.428 56.400 -0.044 0.000 0.885 484 E CB 0.166 29.838 29.700 -0.047 0.000 1.659 484 E HN -0.115 nan 8.360 nan 0.000 0.462 485 K N -0.355 120.025 120.400 -0.032 0.000 2.424 485 K HA 0.204 4.530 4.320 0.010 0.000 0.198 485 K C 1.392 177.972 176.600 -0.033 0.000 1.190 485 K CA 0.814 57.084 56.287 -0.027 0.000 0.935 485 K CB 0.319 32.806 32.500 -0.020 0.000 1.087 485 K HN 0.693 nan 8.250 nan 0.000 0.524 486 E N 0.439 120.617 120.200 -0.036 0.000 2.047 486 E HA -0.104 4.252 4.350 0.010 0.000 0.191 486 E C 1.834 178.403 176.600 -0.051 0.000 0.987 486 E CA 1.064 57.440 56.400 -0.040 0.000 0.799 486 E CB 0.121 29.799 29.700 -0.037 0.000 0.752 486 E HN 0.157 nan 8.360 nan 0.000 0.449 487 M N 0.135 119.703 119.600 -0.053 0.000 2.156 487 M HA -0.086 4.400 4.480 0.010 0.000 0.264 487 M C 2.458 178.709 176.300 -0.082 0.000 1.067 487 M CA 1.264 56.527 55.300 -0.063 0.000 1.131 487 M CB -0.138 32.427 32.600 -0.058 0.000 1.368 487 M HN 0.182 nan 8.290 nan 0.000 0.416 488 A N 0.680 123.465 122.820 -0.059 0.000 1.892 488 A HA -0.211 4.115 4.320 0.010 0.000 0.218 488 A C 2.338 179.853 177.584 -0.114 0.000 1.188 488 A CA 2.331 54.347 52.037 -0.036 0.000 0.631 488 A CB -1.156 17.849 19.000 0.008 0.000 0.822 488 A HN 0.526 nan 8.150 nan 0.000 0.447 489 A N -0.711 122.058 122.820 -0.086 0.000 1.883 489 A HA -0.206 4.119 4.320 0.010 0.000 0.217 489 A C 1.959 179.456 177.584 -0.144 0.000 1.186 489 A CA 1.939 53.919 52.037 -0.094 0.000 0.624 489 A CB -0.591 18.375 19.000 -0.056 0.000 0.822 489 A HN 0.626 nan 8.150 nan 0.000 0.444 490 E N -0.540 119.583 120.200 -0.129 0.000 2.150 490 E HA -0.095 4.261 4.350 0.010 0.000 0.193 490 E C 1.921 178.411 176.600 -0.182 0.000 0.985 490 E CA 0.847 57.174 56.400 -0.121 0.000 0.814 490 E CB -0.181 29.471 29.700 -0.080 0.000 0.752 490 E HN 0.644 nan 8.360 nan 0.000 0.466 491 L N 0.438 121.479 121.223 -0.303 0.000 2.023 491 L HA -0.153 4.193 4.340 0.010 0.000 0.205 491 L C 2.510 178.836 176.870 -0.907 0.000 1.073 491 L CA 1.130 55.669 54.840 -0.502 0.000 0.745 491 L CB -0.275 41.422 42.059 -0.603 0.000 0.900 491 L HN 0.005 nan 8.230 nan 0.000 0.435 492 K N 0.116 119.850 120.400 -1.110 0.000 2.113 492 K HA -0.230 4.096 4.320 0.010 0.000 0.208 492 K C 2.069 178.519 176.600 -0.251 0.000 1.047 492 K CA 1.390 57.234 56.287 -0.738 0.000 0.928 492 K CB -0.084 32.286 32.500 -0.216 0.000 0.716 492 K HN 0.318 nan 8.250 nan 0.000 0.446 493 A N 1.078 123.781 122.820 -0.196 0.000 1.877 493 A HA -0.142 4.183 4.320 0.010 0.000 0.216 493 A C 2.086 179.622 177.584 -0.079 0.000 1.186 493 A CA 1.271 53.250 52.037 -0.096 0.000 0.620 493 A CB -0.573 18.378 19.000 -0.082 0.000 0.822 493 A HN 0.278 nan 8.150 nan 0.000 0.443 494 L N -2.466 118.698 121.223 -0.098 0.000 2.005 494 L HA -0.176 4.170 4.340 0.010 0.000 0.207 494 L C 2.564 179.366 176.870 -0.114 0.000 1.072 494 L CA 1.599 56.383 54.840 -0.093 0.000 0.744 494 L CB -0.547 41.480 42.059 -0.053 0.000 0.895 494 L HN 0.490 nan 8.230 nan 0.000 0.433 495 Y N -0.383 119.881 120.300 -0.061 0.000 2.503 495 Y HA -0.117 4.438 4.550 0.008 0.000 0.278 495 Y C 2.260 178.273 175.900 0.188 0.000 1.111 495 Y CA 0.554 58.728 58.100 0.124 0.000 1.270 495 Y CB 0.038 38.707 38.460 0.349 0.000 1.063 495 Y HN 0.418 nan 8.280 nan 0.000 0.548 496 S N -1.354 114.516 115.700 0.283 0.000 2.083 496 S HA -0.329 4.147 4.470 0.010 0.000 0.220 496 S C 0.129 174.943 174.600 0.356 0.000 1.119 496 S CA 1.525 59.876 58.200 0.253 0.000 1.692 496 S CB -1.651 61.628 63.200 0.132 0.000 2.260 496 S HN 0.462 nan 8.310 nan 0.000 0.584 497 D N 0.410 121.029 120.400 0.364 0.000 2.502 497 D HA 0.648 5.294 4.640 0.010 0.000 0.249 497 D C 0.742 177.072 176.300 0.050 0.000 1.092 497 D CA -0.276 53.839 54.000 0.192 0.000 0.839 497 D CB 1.486 42.359 40.800 0.121 0.000 1.264 497 D HN 0.189 nan 8.370 nan 0.000 0.511 498 I N 2.728 123.121 120.570 -0.294 0.000 2.264 498 I HA -0.187 3.989 4.170 0.010 0.000 0.248 498 I C 0.933 176.884 176.117 -0.277 0.000 1.111 498 I CA 1.442 62.306 61.300 -0.727 0.000 1.382 498 I CB -0.072 37.554 38.000 -0.623 0.000 1.060 498 I HN 0.360 nan 8.210 nan 0.000 0.418 499 D N -0.066 120.267 120.400 -0.111 0.000 2.370 499 D HA 0.005 4.651 4.640 0.010 0.000 0.256 499 D C 1.282 177.602 176.300 0.034 0.000 1.197 499 D CA 0.453 54.433 54.000 -0.032 0.000 0.922 499 D CB 0.145 40.935 40.800 -0.016 0.000 0.911 499 D HN 0.297 nan 8.370 nan 0.000 0.517 500 V N -0.331 119.631 119.914 0.081 0.000 3.392 500 V HA 0.081 4.207 4.120 0.010 0.000 0.285 500 V C 0.389 176.650 176.094 0.278 0.000 1.582 500 V CA -0.371 62.045 62.300 0.193 0.000 1.034 500 V CB 0.415 32.387 31.823 0.248 0.000 0.846 500 V HN 0.083 nan 8.190 nan 0.000 0.431 501 M N 2.133 121.788 119.600 0.092 0.000 2.252 501 M HA 0.175 4.661 4.480 0.010 0.000 0.348 501 M C 0.297 176.590 176.300 -0.012 0.000 1.334 501 M CA 0.370 55.571 55.300 -0.165 0.000 1.071 501 M CB -0.348 32.124 32.600 -0.212 0.000 1.763 501 M HN 0.313 nan 8.290 nan 0.000 0.452 502 E N 3.659 123.860 120.200 0.001 0.000 2.366 502 E HA 0.054 4.410 4.350 0.010 0.000 0.266 502 E C 0.678 177.328 176.600 0.083 0.000 1.051 502 E CA -0.478 56.003 56.400 0.135 0.000 0.884 502 E CB 0.854 30.691 29.700 0.227 0.000 1.006 502 E HN 0.780 nan 8.360 nan 0.000 0.417 503 L N 3.371 124.672 121.223 0.130 0.000 1.994 503 L HA -0.237 4.109 4.340 0.010 0.000 0.208 503 L C 2.060 178.963 176.870 0.055 0.000 1.071 503 L CA 1.874 56.761 54.840 0.080 0.000 0.745 503 L CB -0.639 41.435 42.059 0.024 0.000 0.892 503 L HN 0.692 nan 8.230 nan 0.000 0.431 504 Y N 0.817 121.081 120.300 -0.061 0.000 2.049 504 Y HA -0.162 4.394 4.550 0.011 0.000 0.277 504 Y C -0.448 175.437 175.900 -0.025 0.000 1.143 504 Y CA 1.946 60.004 58.100 -0.071 0.000 1.115 504 Y CB -1.941 36.436 38.460 -0.137 0.000 0.975 504 Y HN 0.201 nan 8.280 nan 0.000 0.487 505 P HA -0.253 nan 4.420 nan 0.000 0.216 505 P C 1.478 178.660 177.300 -0.197 0.000 1.157 505 P CA 2.891 65.853 63.100 -0.230 0.000 0.880 505 P CB -0.414 31.264 31.700 -0.037 0.000 0.791 506 A N -1.258 121.491 122.820 -0.119 0.000 2.070 506 A HA -0.160 4.166 4.320 0.010 0.000 0.220 506 A C 2.167 179.714 177.584 -0.063 0.000 1.159 506 A CA 1.318 53.314 52.037 -0.069 0.000 0.656 506 A CB -1.583 17.412 19.000 -0.010 0.000 0.800 506 A HN 0.140 nan 8.150 nan 0.000 0.453 507 L N -0.923 120.238 121.223 -0.104 0.000 2.109 507 L HA -0.088 4.257 4.340 0.010 0.000 0.207 507 L C 2.312 179.116 176.870 -0.111 0.000 1.086 507 L CA 0.851 55.639 54.840 -0.087 0.000 0.760 507 L CB -0.278 41.733 42.059 -0.079 0.000 0.910 507 L HN 0.383 nan 8.230 nan 0.000 0.437 508 L N -1.368 119.738 121.223 -0.195 0.000 2.307 508 L HA 0.014 4.360 4.340 0.010 0.000 0.211 508 L C 0.828 177.625 176.870 -0.121 0.000 1.099 508 L CA 0.185 54.925 54.840 -0.167 0.000 0.816 508 L CB 0.085 41.996 42.059 -0.247 0.000 0.952 508 L HN -0.037 nan 8.230 nan 0.000 0.455 509 V N 1.199 121.042 119.914 -0.118 0.000 2.169 509 V HA 0.225 4.351 4.120 0.010 0.000 0.271 509 V C -0.183 175.865 176.094 -0.077 0.000 1.372 509 V CA -0.109 62.137 62.300 -0.090 0.000 1.348 509 V CB 0.012 31.785 31.823 -0.083 0.000 1.379 509 V HN 0.234 nan 8.190 nan 0.000 0.491 510 E N 2.128 122.285 120.200 -0.071 0.000 2.331 510 E HA 0.342 4.698 4.350 0.010 0.000 0.275 510 E C -0.485 176.078 176.600 -0.062 0.000 0.895 510 E CA -0.942 55.423 56.400 -0.059 0.000 0.753 510 E CB 1.868 31.563 29.700 -0.008 0.000 1.216 510 E HN 0.405 nan 8.360 nan 0.000 0.434 511 K N 4.693 125.050 120.400 -0.072 0.000 2.430 511 K HA 0.136 4.462 4.320 0.010 0.000 0.280 511 K C -2.391 174.178 176.600 -0.052 0.000 1.063 511 K CA -0.812 55.437 56.287 -0.065 0.000 1.071 511 K CB 0.337 32.798 32.500 -0.066 0.000 0.899 511 K HN 0.141 nan 8.250 nan 0.000 0.473 512 P HA 0.151 nan 4.420 nan 0.000 0.274 512 P C -0.832 176.417 177.300 -0.086 0.000 1.237 512 P CA -0.508 62.541 63.100 -0.085 0.000 0.793 512 P CB 0.658 32.285 31.700 -0.122 0.000 0.977 513 R N 2.971 123.400 120.500 -0.118 0.000 2.738 513 R HA 0.151 4.497 4.340 0.010 0.000 0.268 513 R C -1.395 174.851 176.300 -0.090 0.000 1.062 513 R CA -0.863 55.155 56.100 -0.137 0.000 1.158 513 R CB -1.345 28.763 30.300 -0.320 0.000 1.046 513 R HN 0.439 nan 8.270 nan 0.000 0.493 514 P HA -0.329 nan 4.420 nan 0.000 0.252 514 P C -0.511 176.748 177.300 -0.068 0.000 0.811 514 P CA 1.676 64.761 63.100 -0.025 0.000 1.111 514 P CB 0.070 31.779 31.700 0.014 0.000 0.781 515 D N -0.778 119.571 120.400 -0.085 0.000 3.058 515 D HA 0.407 5.053 4.640 0.010 0.000 0.272 515 D C 0.014 176.211 176.300 -0.172 0.000 1.350 515 D CA -0.006 53.923 54.000 -0.119 0.000 0.863 515 D CB -0.028 40.709 40.800 -0.105 0.000 1.064 515 D HN 0.158 nan 8.370 nan 0.000 0.488 516 A N 0.292 123.000 122.820 -0.187 0.000 2.288 516 A HA 0.489 4.815 4.320 0.010 0.000 0.328 516 A C 0.999 178.372 177.584 -0.350 0.000 1.123 516 A CA -0.669 51.207 52.037 -0.268 0.000 0.861 516 A CB 1.302 20.176 19.000 -0.211 0.000 1.272 516 A HN 0.277 nan 8.150 nan 0.000 0.490 517 I N -1.266 118.966 120.570 -0.563 0.000 2.703 517 I HA 0.195 4.371 4.170 0.010 0.000 0.259 517 I C -0.516 175.211 176.117 -0.650 0.000 1.151 517 I CA 0.610 61.467 61.300 -0.739 0.000 1.470 517 I CB -0.047 37.283 38.000 -1.116 0.000 1.112 517 I HN 0.546 nan 8.210 nan 0.000 0.437 518 F N -0.587 119.193 119.950 -0.284 0.000 2.654 518 F HA 0.709 5.242 4.527 0.009 0.000 0.334 518 F C 0.677 176.370 175.800 -0.179 0.000 1.078 518 F CA -0.788 57.064 58.000 -0.246 0.000 0.986 518 F CB -0.038 38.804 39.000 -0.263 0.000 1.362 518 F HN -0.263 nan 8.300 nan 0.000 0.498 519 G N -0.891 107.967 108.800 0.096 0.000 2.642 519 G HA2 0.321 4.287 3.960 0.010 0.000 0.291 519 G HA3 0.321 4.287 3.960 0.010 0.000 0.291 519 G C 0.347 175.263 174.900 0.027 0.000 1.345 519 G CA -0.402 44.713 45.100 0.024 0.000 1.043 519 G HN 0.734 nan 8.290 nan 0.000 0.528 520 E N -1.001 119.211 120.200 0.021 0.000 2.033 520 E HA -0.202 4.154 4.350 0.010 0.000 0.199 520 E C 2.480 179.085 176.600 0.009 0.000 1.011 520 E CA 2.156 58.569 56.400 0.021 0.000 0.815 520 E CB -0.349 29.370 29.700 0.033 0.000 0.755 520 E HN 0.447 nan 8.360 nan 0.000 0.451 521 T N 1.094 115.649 114.554 0.002 0.000 2.624 521 T HA -0.284 4.072 4.350 0.010 0.000 0.268 521 T C 1.778 176.435 174.700 -0.072 0.000 1.041 521 T CA 2.098 64.176 62.100 -0.037 0.000 1.159 521 T CB -0.356 68.505 68.868 -0.011 0.000 0.863 521 T HN 0.222 nan 8.240 nan 0.000 0.434 522 M N 0.849 120.407 119.600 -0.070 0.000 2.086 522 M HA -0.043 4.443 4.480 0.010 0.000 0.261 522 M C 2.141 178.360 176.300 -0.134 0.000 1.067 522 M CA 1.419 56.626 55.300 -0.155 0.000 1.116 522 M CB -0.517 31.897 32.600 -0.310 0.000 1.348 522 M HN 0.077 nan 8.290 nan 0.000 0.407 523 V N 0.334 120.224 119.914 -0.041 0.000 2.548 523 V HA -0.174 3.952 4.120 0.010 0.000 0.249 523 V C 2.290 178.410 176.094 0.042 0.000 1.055 523 V CA 1.643 63.972 62.300 0.048 0.000 1.065 523 V CB -0.841 31.070 31.823 0.146 0.000 0.681 523 V HN 0.453 nan 8.190 nan 0.000 0.462 524 E N -0.111 120.088 120.200 -0.002 0.000 2.216 524 E HA -0.016 4.340 4.350 0.010 0.000 0.192 524 E C 2.141 178.628 176.600 -0.187 0.000 0.988 524 E CA 0.776 57.165 56.400 -0.019 0.000 0.834 524 E CB 0.048 29.759 29.700 0.018 0.000 0.772 524 E HN 0.499 nan 8.360 nan 0.000 0.479 525 L N -0.366 120.630 121.223 -0.378 0.000 2.121 525 L HA 0.113 4.458 4.340 0.010 0.000 0.200 525 L C 2.547 179.110 176.870 -0.511 0.000 1.077 525 L CA 1.159 55.439 54.840 -0.933 0.000 0.766 525 L CB -1.226 40.349 42.059 -0.806 0.000 0.931 525 L HN 0.125 nan 8.230 nan 0.000 0.452 526 G N 0.212 109.001 108.800 -0.019 0.000 2.442 526 G HA2 -0.261 3.704 3.960 0.010 0.000 0.219 526 G HA3 -0.261 3.704 3.960 0.010 0.000 0.219 526 G C 1.772 176.847 174.900 0.292 0.000 1.141 526 G CA 1.067 46.416 45.100 0.414 0.000 0.763 526 G HN 0.448 nan 8.290 nan 0.000 0.554 527 A N 1.827 124.728 122.820 0.135 0.000 1.851 527 A HA 0.002 4.328 4.320 0.010 0.000 0.216 527 A C 0.807 178.446 177.584 0.092 0.000 1.195 527 A CA 2.083 54.213 52.037 0.155 0.000 0.622 527 A CB -1.348 17.739 19.000 0.145 0.000 0.831 527 A HN 0.369 nan 8.150 nan 0.000 0.444 528 P HA -0.158 nan 4.420 nan 0.000 0.216 528 P C 1.032 178.312 177.300 -0.035 0.000 1.153 528 P CA 1.261 64.341 63.100 -0.033 0.000 0.858 528 P CB -0.156 31.508 31.700 -0.060 0.000 0.789 529 F N -0.774 119.048 119.950 -0.213 0.000 2.084 529 F HA -0.092 4.441 4.527 0.010 0.000 0.296 529 F C 2.731 178.162 175.800 -0.614 0.000 1.111 529 F CA 1.306 58.941 58.000 -0.609 0.000 1.224 529 F CB -1.593 36.563 39.000 -1.406 0.000 0.991 529 F HN -0.103 nan 8.300 nan 0.000 0.471 530 S N -0.059 115.555 115.700 -0.144 0.000 2.382 530 S HA -0.113 4.363 4.470 0.010 0.000 0.228 530 S C 2.126 176.838 174.600 0.185 0.000 1.027 530 S CA 0.970 59.315 58.200 0.241 0.000 0.991 530 S CB -0.380 63.189 63.200 0.616 0.000 0.823 530 S HN 0.266 nan 8.310 nan 0.000 0.469 531 L N 0.468 121.781 121.223 0.150 0.000 2.179 531 L HA 0.050 4.396 4.340 0.010 0.000 0.208 531 L C 2.782 179.745 176.870 0.156 0.000 1.096 531 L CA 0.828 55.760 54.840 0.154 0.000 0.779 531 L CB -0.407 41.742 42.059 0.150 0.000 0.922 531 L HN 0.182 nan 8.230 nan 0.000 0.443 532 K N 0.730 121.199 120.400 0.116 0.000 2.025 532 K HA -0.098 4.228 4.320 0.010 0.000 0.207 532 K C 1.977 178.626 176.600 0.081 0.000 1.049 532 K CA 1.512 57.874 56.287 0.126 0.000 0.933 532 K CB -0.424 32.092 32.500 0.026 0.000 0.714 532 K HN 0.329 nan 8.250 nan 0.000 0.438 533 G N 0.857 109.641 108.800 -0.027 0.000 2.471 533 G HA2 -0.183 3.782 3.960 0.010 0.000 0.219 533 G HA3 -0.183 3.782 3.960 0.010 0.000 0.219 533 G C 1.448 176.339 174.900 -0.016 0.000 1.125 533 G CA 0.275 45.313 45.100 -0.102 0.000 0.775 533 G HN 0.168 nan 8.290 nan 0.000 0.548 534 L N -0.104 121.159 121.223 0.067 0.000 2.102 534 L HA 0.296 4.642 4.340 0.010 0.000 0.202 534 L C 2.531 179.476 176.870 0.125 0.000 1.076 534 L CA 1.107 56.001 54.840 0.090 0.000 0.761 534 L CB -0.240 41.886 42.059 0.111 0.000 0.921 534 L HN 0.088 nan 8.230 nan 0.000 0.444 535 M N -1.351 118.367 119.600 0.196 0.000 2.514 535 M HA 0.231 4.717 4.480 0.010 0.000 0.258 535 M C 1.318 177.920 176.300 0.504 0.000 1.119 535 M CA 0.397 55.847 55.300 0.251 0.000 1.111 535 M CB -1.178 31.458 32.600 0.060 0.000 1.390 535 M HN 0.239 nan 8.290 nan 0.000 0.475 536 G N 1.539 110.606 108.800 0.446 0.000 3.943 536 G HA2 0.071 4.037 3.960 0.010 0.000 0.275 536 G HA3 0.071 4.037 3.960 0.010 0.000 0.275 536 G C -0.095 174.972 174.900 0.278 0.000 1.234 536 G CA -0.280 45.062 45.100 0.402 0.000 1.522 536 G HN 0.300 nan 8.290 nan 0.000 0.636 537 N N 0.699 119.584 118.700 0.308 0.000 2.321 537 N HA 0.298 5.044 4.740 0.010 0.000 0.299 537 N C -1.609 173.958 175.510 0.095 0.000 1.048 537 N CA -1.872 51.265 53.050 0.145 0.000 0.836 537 N CB 3.357 41.914 38.487 0.116 0.000 1.269 537 N HN -0.124 nan 8.380 nan 0.000 0.486 538 P HA -0.146 nan 4.420 nan 0.000 0.218 538 P C 1.536 178.568 177.300 -0.447 0.000 1.148 538 P CA 1.195 64.084 63.100 -0.352 0.000 0.822 538 P CB -0.035 31.323 31.700 -0.570 0.000 0.784 539 I N -2.975 117.496 120.570 -0.166 0.000 2.700 539 I HA -0.132 4.044 4.170 0.010 0.000 0.261 539 I C 1.635 178.046 176.117 0.489 0.000 1.219 539 I CA 1.377 62.830 61.300 0.255 0.000 1.463 539 I CB -1.147 37.181 38.000 0.546 0.000 1.092 539 I HN -0.149 nan 8.210 nan 0.000 0.452 540 C N 1.424 120.856 119.300 0.221 0.000 2.618 540 C HA 0.192 4.658 4.460 0.010 0.000 0.264 540 C C 1.656 176.629 174.990 -0.029 0.000 1.334 540 C CA 0.241 59.346 59.018 0.145 0.000 1.731 540 C CB -1.671 26.213 27.740 0.240 0.000 1.852 540 C HN 0.688 nan 8.230 nan 0.000 0.566 541 S N 1.631 117.122 115.700 -0.349 0.000 2.565 541 S HA 0.211 4.687 4.470 0.010 0.000 0.276 541 S C -1.691 172.861 174.600 -0.080 0.000 1.326 541 S CA -0.697 57.109 58.200 -0.658 0.000 1.045 541 S CB 0.748 63.579 63.200 -0.615 0.000 0.918 541 S HN 0.073 nan 8.310 nan 0.000 0.505 542 P HA -0.221 nan 4.420 nan 0.000 0.219 542 P C 1.037 178.246 177.300 -0.152 0.000 1.151 542 P CA 1.557 64.308 63.100 -0.582 0.000 0.850 542 P CB -0.053 31.235 31.700 -0.685 0.000 0.784 543 Q N -2.858 116.917 119.800 -0.041 0.000 2.187 543 Q HA -0.102 4.244 4.340 0.010 0.000 0.199 543 Q C 1.679 177.660 176.000 -0.031 0.000 0.957 543 Q CA 1.261 57.044 55.803 -0.033 0.000 0.857 543 Q CB -0.768 27.959 28.738 -0.018 0.000 0.929 543 Q HN 0.383 nan 8.270 nan 0.000 0.453 544 Y N -1.032 119.268 120.300 -0.000 0.000 2.343 544 Y HA 0.013 4.569 4.550 0.010 0.000 0.294 544 Y C 0.652 176.631 175.900 0.132 0.000 1.122 544 Y CA -0.113 58.005 58.100 0.030 0.000 1.173 544 Y CB 0.097 38.624 38.460 0.111 0.000 1.077 544 Y HN 0.213 nan 8.280 nan 0.000 0.542 545 W N 5.305 126.777 121.300 0.286 0.000 1.872 545 W HA 0.127 4.793 4.660 0.010 0.000 0.503 545 W C -0.537 176.110 176.519 0.214 0.000 0.794 545 W CA 0.496 58.089 57.345 0.412 0.000 1.972 545 W CB -0.717 29.102 29.460 0.598 0.000 1.730 545 W HN 0.103 nan 8.180 nan 0.000 0.253 546 K N 2.998 123.211 120.400 -0.313 0.000 2.562 546 K HA 0.328 4.654 4.320 0.010 0.000 0.267 546 K C -2.695 173.387 176.600 -0.864 0.000 0.938 546 K CA -1.585 54.379 56.287 -0.539 0.000 0.840 546 K CB 1.605 33.949 32.500 -0.259 0.000 1.390 546 K HN -0.230 nan 8.250 nan 0.000 0.428 547 P HA -0.365 nan 4.420 nan 0.000 0.216 547 P C 1.333 178.418 177.300 -0.359 0.000 1.167 547 P CA 2.700 65.394 63.100 -0.676 0.000 0.933 547 P CB 0.005 31.504 31.700 -0.334 0.000 0.793 548 S N -1.951 113.588 115.700 -0.268 0.000 2.420 548 S HA -0.214 4.262 4.470 0.010 0.000 0.237 548 S C 1.851 176.303 174.600 -0.248 0.000 1.023 548 S CA 2.138 60.240 58.200 -0.163 0.000 0.991 548 S CB -2.102 61.022 63.200 -0.126 0.000 0.792 548 S HN 0.169 nan 8.310 nan 0.000 0.488 549 T N 1.456 115.705 114.554 -0.507 0.000 2.803 549 T HA -0.000 4.356 4.350 0.010 0.000 0.269 549 T C 0.689 174.961 174.700 -0.713 0.000 1.052 549 T CA 1.344 63.016 62.100 -0.715 0.000 1.136 549 T CB -0.457 67.735 68.868 -1.126 0.000 0.864 549 T HN 0.582 nan 8.240 nan 0.000 0.467 550 F N 0.072 120.021 119.950 -0.002 0.000 2.664 550 F HA 0.487 5.019 4.527 0.010 0.000 0.303 550 F C 1.765 177.688 175.800 0.206 0.000 1.092 550 F CA -0.558 57.507 58.000 0.108 0.000 1.305 550 F CB -0.167 38.909 39.000 0.126 0.000 1.054 550 F HN 0.226 nan 8.300 nan 0.000 0.565 551 G N -0.309 108.684 108.800 0.323 0.000 2.159 551 G HA2 0.199 4.164 3.960 0.010 0.000 0.227 551 G HA3 0.199 4.164 3.960 0.010 0.000 0.227 551 G C 0.539 175.634 174.900 0.325 0.000 0.986 551 G CA -0.139 45.259 45.100 0.498 0.000 0.651 551 G HN 1.125 nan 8.290 nan 0.000 0.523 552 G N -1.050 107.864 108.800 0.190 0.000 2.331 552 G HA2 0.400 4.365 3.960 0.010 0.000 0.402 552 G HA3 0.400 4.365 3.960 0.010 0.000 0.402 552 G C 0.007 174.967 174.900 0.100 0.000 1.275 552 G CA 0.520 45.688 45.100 0.112 0.000 1.003 552 G HN 0.905 nan 8.290 nan 0.000 0.500 553 E N -0.992 119.256 120.200 0.080 0.000 2.358 553 E HA 0.160 4.516 4.350 0.010 0.000 0.195 553 E C 2.422 179.113 176.600 0.152 0.000 1.010 553 E CA 1.542 58.021 56.400 0.131 0.000 0.856 553 E CB 0.194 29.947 29.700 0.088 0.000 0.795 553 E HN 0.533 nan 8.360 nan 0.000 0.504 554 V N -0.695 119.277 119.914 0.096 0.000 2.379 554 V HA -0.062 4.064 4.120 0.010 0.000 0.245 554 V C 1.974 178.135 176.094 0.113 0.000 1.044 554 V CA 1.922 64.265 62.300 0.071 0.000 1.036 554 V CB -0.321 31.506 31.823 0.007 0.000 0.664 554 V HN 0.469 nan 8.190 nan 0.000 0.453 555 G N -1.710 107.191 108.800 0.168 0.000 2.484 555 G HA2 -0.238 3.728 3.960 0.010 0.000 0.218 555 G HA3 -0.238 3.728 3.960 0.010 0.000 0.218 555 G C 1.433 176.485 174.900 0.253 0.000 1.130 555 G CA 0.450 45.678 45.100 0.214 0.000 0.784 555 G HN 0.475 nan 8.290 nan 0.000 0.543 556 F N 1.416 121.404 119.950 0.064 0.000 2.407 556 F HA 0.175 4.708 4.527 0.010 0.000 0.299 556 F C 2.208 177.973 175.800 -0.058 0.000 1.097 556 F CA 0.493 58.466 58.000 -0.045 0.000 1.422 556 F CB 0.244 39.239 39.000 -0.008 0.000 1.067 556 F HN -0.049 nan 8.300 nan 0.000 0.539 557 K N 0.478 120.919 120.400 0.069 0.000 2.044 557 K HA -0.008 4.318 4.320 0.010 0.000 0.204 557 K C 2.285 178.878 176.600 -0.012 0.000 1.049 557 K CA 1.187 57.465 56.287 -0.015 0.000 0.945 557 K CB -0.955 31.558 32.500 0.022 0.000 0.724 557 K HN 0.276 nan 8.250 nan 0.000 0.440 558 I N 1.297 121.885 120.570 0.030 0.000 2.113 558 I HA -0.358 3.818 4.170 0.010 0.000 0.242 558 I C 2.341 178.481 176.117 0.039 0.000 1.057 558 I CA 1.625 62.950 61.300 0.041 0.000 1.314 558 I CB -0.520 37.521 38.000 0.068 0.000 1.022 558 I HN 0.040 nan 8.210 nan 0.000 0.408 559 I N 0.584 121.158 120.570 0.008 0.000 2.142 559 I HA -0.272 3.904 4.170 0.010 0.000 0.240 559 I C 1.965 178.121 176.117 0.065 0.000 1.078 559 I CA 1.425 62.751 61.300 0.043 0.000 1.343 559 I CB -0.594 37.386 38.000 -0.034 0.000 1.046 559 I HN 0.314 nan 8.210 nan 0.000 0.405 560 N N 0.556 119.212 118.700 -0.072 0.000 2.571 560 N HA -0.071 4.675 4.740 0.010 0.000 0.189 560 N C 1.133 176.639 175.510 -0.006 0.000 1.154 560 N CA 1.488 54.499 53.050 -0.064 0.000 0.907 560 N CB -0.015 38.329 38.487 -0.239 0.000 0.977 560 N HN 0.507 nan 8.380 nan 0.000 0.449 561 T N -3.564 110.996 114.554 0.011 0.000 3.170 561 T HA 0.459 4.815 4.350 0.010 0.000 0.288 561 T C 0.432 175.150 174.700 0.030 0.000 0.992 561 T CA -0.580 61.530 62.100 0.017 0.000 0.909 561 T CB 0.390 69.261 68.868 0.004 0.000 1.133 561 T HN 0.076 nan 8.240 nan 0.000 0.530 562 A N 1.980 124.835 122.820 0.059 0.000 2.440 562 A HA 0.704 5.030 4.320 0.010 0.000 0.251 562 A C 0.595 178.210 177.584 0.051 0.000 1.089 562 A CA -0.237 51.838 52.037 0.064 0.000 0.779 562 A CB 0.164 19.233 19.000 0.115 0.000 1.022 562 A HN 0.920 nan 8.150 nan 0.000 0.492 563 S N 1.170 116.878 115.700 0.014 0.000 2.638 563 S HA 0.487 4.963 4.470 0.010 0.000 0.274 563 S C 0.372 174.934 174.600 -0.064 0.000 1.157 563 S CA -0.148 58.041 58.200 -0.019 0.000 0.826 563 S CB 0.682 63.856 63.200 -0.043 0.000 1.139 563 S HN 1.062 nan 8.310 nan 0.000 0.474 564 I N 0.931 121.420 120.570 -0.136 0.000 2.439 564 I HA 0.033 4.209 4.170 0.010 0.000 0.251 564 I C 2.373 178.349 176.117 -0.235 0.000 1.139 564 I CA 1.639 62.813 61.300 -0.210 0.000 1.438 564 I CB -0.583 37.120 38.000 -0.496 0.000 1.085 564 I HN 0.886 nan 8.210 nan 0.000 0.427 565 Q N 0.280 119.936 119.800 -0.241 0.000 2.084 565 Q HA -0.139 4.207 4.340 0.010 0.000 0.202 565 Q C 2.231 178.143 176.000 -0.147 0.000 0.978 565 Q CA 2.313 57.984 55.803 -0.220 0.000 0.844 565 Q CB -0.378 28.240 28.738 -0.199 0.000 0.898 565 Q HN 0.527 nan 8.270 nan 0.000 0.426 566 S N 0.103 115.735 115.700 -0.113 0.000 2.368 566 S HA -0.102 4.374 4.470 0.010 0.000 0.224 566 S C 1.665 176.196 174.600 -0.115 0.000 1.029 566 S CA 0.998 59.146 58.200 -0.087 0.000 0.988 566 S CB -0.441 62.726 63.200 -0.055 0.000 0.838 566 S HN 0.451 nan 8.310 nan 0.000 0.462 567 L N 1.370 122.504 121.223 -0.149 0.000 2.012 567 L HA -0.070 4.276 4.340 0.010 0.000 0.210 567 L C 1.869 178.605 176.870 -0.223 0.000 1.073 567 L CA 1.674 56.373 54.840 -0.234 0.000 0.748 567 L CB -0.490 41.363 42.059 -0.343 0.000 0.891 567 L HN 0.167 nan 8.230 nan 0.000 0.431 568 I N -1.400 119.058 120.570 -0.187 0.000 2.233 568 I HA -0.245 3.930 4.170 0.010 0.000 0.243 568 I C 2.624 178.660 176.117 -0.134 0.000 1.093 568 I CA 1.176 62.377 61.300 -0.165 0.000 1.380 568 I CB -0.753 37.153 38.000 -0.157 0.000 1.067 568 I HN 0.379 nan 8.210 nan 0.000 0.413 569 c N 0.884 119.414 118.600 -0.115 0.000 2.401 569 c HA -0.196 4.380 4.570 0.010 0.000 0.276 569 c C 2.679 176.719 174.090 -0.082 0.000 1.233 569 c CA 1.265 57.544 56.329 -0.083 0.000 1.753 569 c CB -1.288 41.184 42.510 -0.064 0.000 2.029 569 c HN 0.540 nan 8.230 nan 0.000 0.478 570 N N 0.811 119.455 118.700 -0.093 0.000 2.396 570 N HA -0.027 4.719 4.740 0.010 0.000 0.180 570 N C 1.055 176.504 175.510 -0.102 0.000 1.028 570 N CA 0.947 53.946 53.050 -0.087 0.000 0.893 570 N CB -0.404 38.034 38.487 -0.082 0.000 0.967 570 N HN 0.669 nan 8.380 nan 0.000 0.440 571 N N -0.250 118.372 118.700 -0.130 0.000 2.181 571 N HA 0.088 4.834 4.740 0.010 0.000 0.207 571 N C -0.428 174.987 175.510 -0.157 0.000 1.182 571 N CA 0.088 53.049 53.050 -0.149 0.000 0.893 571 N CB 1.830 40.211 38.487 -0.176 0.000 1.032 571 N HN -0.086 nan 8.380 nan 0.000 0.513 572 V N 1.811 121.643 119.914 -0.136 0.000 2.435 572 V HA 0.147 4.273 4.120 0.010 0.000 0.290 572 V C 1.493 177.531 176.094 -0.094 0.000 1.030 572 V CA -0.686 61.538 62.300 -0.126 0.000 0.881 572 V CB 2.240 33.993 31.823 -0.116 0.000 0.983 572 V HN -0.051 nan 8.190 nan 0.000 0.445 573 K N 4.463 124.809 120.400 -0.091 0.000 2.108 573 K HA -0.237 4.089 4.320 0.010 0.000 0.219 573 K C 1.404 177.979 176.600 -0.042 0.000 1.054 573 K CA 2.549 58.797 56.287 -0.064 0.000 0.945 573 K CB -0.579 31.889 32.500 -0.053 0.000 0.728 573 K HN 0.921 nan 8.250 nan 0.000 0.462 574 G N -2.660 106.121 108.800 -0.031 0.000 3.735 574 G HA2 0.148 4.114 3.960 0.010 0.000 0.283 574 G HA3 0.148 4.114 3.960 0.010 0.000 0.283 574 G C -0.492 174.401 174.900 -0.012 0.000 1.007 574 G CA 0.098 45.188 45.100 -0.017 0.000 0.821 574 G HN 0.380 nan 8.290 nan 0.000 0.505 575 c N 0.042 118.627 118.600 -0.026 0.000 4.533 575 c HA -0.098 4.478 4.570 0.010 0.000 0.304 575 c C -1.774 172.317 174.090 0.002 0.000 1.316 575 c CA -1.193 55.123 56.329 -0.022 0.000 2.053 575 c CB -1.932 40.571 42.510 -0.010 0.000 1.242 575 c HN 0.450 nan 8.230 nan 0.000 0.758 576 P HA 0.201 nan 4.420 nan 0.000 0.265 576 P C 0.046 177.366 177.300 0.033 0.000 1.193 576 P CA 0.132 63.250 63.100 0.031 0.000 0.765 576 P CB 0.309 32.013 31.700 0.006 0.000 0.823 577 F N 3.947 123.878 119.950 -0.031 0.000 2.518 577 F HA 0.325 4.857 4.527 0.009 0.000 0.359 577 F C -0.029 175.745 175.800 -0.043 0.000 1.118 577 F CA 0.770 58.747 58.000 -0.038 0.000 1.287 577 F CB 0.397 39.380 39.000 -0.028 0.000 1.132 577 F HN 0.292 nan 8.300 nan 0.000 0.587 578 T N 3.019 116.845 114.554 -1.212 0.000 2.778 578 T HA 0.681 5.037 4.350 0.010 0.000 0.293 578 T C -1.050 172.995 174.700 -1.093 0.000 1.144 578 T CA -0.901 60.661 62.100 -0.896 0.000 1.010 578 T CB 1.478 70.064 68.868 -0.469 0.000 1.325 578 T HN 0.787 nan 8.240 nan 0.000 0.515 579 S N -1.352 113.969 115.700 -0.632 0.000 2.686 579 S HA 0.434 4.909 4.470 0.010 0.000 0.273 579 S C -1.479 172.921 174.600 -0.333 0.000 1.060 579 S CA -0.605 57.296 58.200 -0.498 0.000 0.845 579 S CB 0.302 63.350 63.200 -0.254 0.000 1.086 579 S HN 0.502 nan 8.310 nan 0.000 0.461 580 F N 2.036 121.909 119.950 -0.128 0.000 2.727 580 F HA 0.427 4.960 4.527 0.010 0.000 0.302 580 F C 0.926 176.472 175.800 -0.424 0.000 1.097 580 F CA -0.211 57.685 58.000 -0.173 0.000 1.330 580 F CB -0.139 38.762 39.000 -0.164 0.000 1.084 580 F HN 0.555 nan 8.300 nan 0.000 0.578 581 N N -0.348 118.302 118.700 -0.084 0.000 2.321 581 N HA 0.340 5.086 4.740 0.010 0.000 0.299 581 N C -1.340 174.219 175.510 0.082 0.000 1.048 581 N CA -0.390 52.672 53.050 0.021 0.000 0.836 581 N CB 1.919 40.509 38.487 0.172 0.000 1.269 581 N HN -0.164 nan 8.380 nan 0.000 0.486 582 V N 5.064 125.028 119.914 0.084 0.000 2.372 582 V HA 0.175 4.300 4.120 0.010 0.000 0.261 582 V C -0.237 175.909 176.094 0.087 0.000 1.055 582 V CA -0.287 62.069 62.300 0.093 0.000 0.930 582 V CB -0.096 31.771 31.823 0.073 0.000 1.031 582 V HN 0.877 nan 8.190 nan 0.000 0.479 583 Q N 0.000 119.867 119.800 0.111 0.000 2.315 583 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 583 Q CA 0.000 55.851 55.803 0.079 0.000 1.022 583 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 583 Q HN 0.000 nan 8.270 nan 0.000 0.481