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 3bmx_1_A DATA FIRST_RESID 26 DATA SEQUENCE ASASKRAIDA NQIVNRMSLD EKLGQMLMPD FRNWQKEGES SPQALTKMND DATA SEQUENCE EVASLVKKYQ FGGIILFAEN VKTTKQTVQL TDDYQKASPK IPLMLSIDQE DATA SEQUENCE GGIVTRLGEG TNFPGNMALG AARSRINAYQ TGSIIGKELS ALGINTDFSP DATA SEQUENCE VVDINNNPDN PVIGVRSFSS NRELTSRLGL YTMKGLQRQD IASALKHFPG DATA SEQUENCE HGDTDVDSHY GLPLVSHGQE RLREVELYPF QKAIDAGADM VMTAHVQFPA DATA SEQUENCE FDDTTYKSKL DGSDILVPAT LSKKVMTGLL RQEMGFNGVI VTDALNMKAI DATA SEQUENCE ADHFGQEEAV VMAVKAGVDI ALMPASVTSL KEEQKFARVI QALKEAVKNG DATA SEQUENCE DIPEQQINNS VERIISLKIK RGMYPARNSD STKEKIAKAK KIVGSKQHLK DATA SEQUENCE AEKKLAEKAV TVLKNEQHTL PFKPKKGSRI LIVAPYEEQT ASIEQTIHDL DATA SEQUENCE IKRKKIKPVS LSKMNFASQV FKTEHEKQVK EADYIITGSY VVKNDPVVND DATA SEQUENCE GVIDDTISDS SKWATVFPRA VMKAALQHNK PFVLMSLRNP YDAANFEEAK DATA SEQUENCE ALIAVYGFKG YANGRYLQPN IPAGVMAIFG QAKPKGTLPV DIPSVTKPGN DATA SEQUENCE TLYPLGYGLN IKTGRPL 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.572 177.584 -0.021 0.000 1.274 26 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 26 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 27 S N 1.008 116.695 115.700 -0.020 0.000 2.387 27 S HA 0.198 4.668 4.470 0.000 0.000 0.226 27 S C 1.982 176.567 174.600 -0.025 0.000 1.026 27 S CA 1.549 59.735 58.200 -0.023 0.000 0.972 27 S CB -0.469 62.718 63.200 -0.021 0.000 0.814 27 S HN 1.494 nan 8.310 nan 0.000 0.477 28 A N 1.775 124.580 122.820 -0.024 0.000 1.898 28 A HA 0.039 4.359 4.320 0.000 0.000 0.216 28 A C 2.448 180.015 177.584 -0.028 0.000 1.181 28 A CA 1.734 53.755 52.037 -0.026 0.000 0.620 28 A CB -1.175 17.809 19.000 -0.026 0.000 0.819 28 A HN 0.522 nan 8.150 nan 0.000 0.442 29 S N -0.643 115.042 115.700 -0.026 0.000 2.368 29 S HA -0.148 4.322 4.470 0.000 0.000 0.225 29 S C 2.039 176.622 174.600 -0.027 0.000 1.030 29 S CA 1.624 59.809 58.200 -0.025 0.000 0.999 29 S CB -0.224 62.963 63.200 -0.022 0.000 0.844 29 S HN 0.686 nan 8.310 nan 0.000 0.459 30 K N 1.245 121.629 120.400 -0.028 0.000 2.057 30 K HA -0.089 4.231 4.320 0.000 0.000 0.207 30 K C 2.342 178.920 176.600 -0.036 0.000 1.049 30 K CA 1.152 57.420 56.287 -0.031 0.000 0.931 30 K CB -0.125 32.355 32.500 -0.032 0.000 0.714 30 K HN 0.143 nan 8.250 nan 0.000 0.440 31 R N 0.107 120.586 120.500 -0.036 0.000 2.081 31 R HA -0.128 4.212 4.340 0.000 0.000 0.235 31 R C 2.136 178.416 176.300 -0.033 0.000 1.131 31 R CA 1.471 57.549 56.100 -0.037 0.000 0.960 31 R CB -0.317 29.963 30.300 -0.033 0.000 0.856 31 R HN 0.303 nan 8.270 nan 0.000 0.436 32 A N 0.792 123.593 122.820 -0.032 0.000 1.902 32 A HA -0.123 4.197 4.320 0.000 0.000 0.217 32 A C 2.139 179.707 177.584 -0.027 0.000 1.181 32 A CA 1.359 53.378 52.037 -0.030 0.000 0.623 32 A CB -0.444 18.536 19.000 -0.032 0.000 0.818 32 A HN 0.362 nan 8.150 nan 0.000 0.443 33 I N -0.190 120.364 120.570 -0.027 0.000 2.252 33 I HA -0.216 3.954 4.170 0.000 0.000 0.245 33 I C 1.847 177.949 176.117 -0.026 0.000 1.102 33 I CA 1.386 62.671 61.300 -0.025 0.000 1.385 33 I CB -0.419 37.566 38.000 -0.025 0.000 1.064 33 I HN 0.234 nan 8.210 nan 0.000 0.414 34 D N 1.150 121.529 120.400 -0.035 0.000 2.097 34 D HA -0.156 4.484 4.640 0.000 0.000 0.195 34 D C 2.269 178.550 176.300 -0.031 0.000 0.989 34 D CA 1.611 55.584 54.000 -0.046 0.000 0.827 34 D CB -0.253 40.503 40.800 -0.073 0.000 0.966 34 D HN 0.334 nan 8.370 nan 0.000 0.456 35 A N 1.045 123.853 122.820 -0.020 0.000 1.902 35 A HA -0.235 4.085 4.320 0.000 0.000 0.217 35 A C 2.008 179.597 177.584 0.008 0.000 1.181 35 A CA 1.676 53.716 52.037 0.006 0.000 0.623 35 A CB -0.814 18.188 19.000 0.004 0.000 0.818 35 A HN 0.281 nan 8.150 nan 0.000 0.443 36 N N -0.927 117.770 118.700 -0.005 0.000 2.120 36 N HA -0.205 4.535 4.740 0.000 0.000 0.188 36 N C 1.733 177.243 175.510 -0.000 0.000 1.024 36 N CA 1.520 54.568 53.050 -0.004 0.000 0.852 36 N CB -0.141 38.339 38.487 -0.011 0.000 1.003 36 N HN 0.428 nan 8.380 nan 0.000 0.424 37 Q N 0.755 120.553 119.800 -0.004 0.000 2.119 37 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 37 Q C 2.284 178.290 176.000 0.009 0.000 0.972 37 Q CA 0.712 56.514 55.803 -0.002 0.000 0.847 37 Q CB -0.275 28.456 28.738 -0.011 0.000 0.903 37 Q HN 0.546 nan 8.270 nan 0.000 0.433 38 I N -0.125 120.457 120.570 0.020 0.000 2.202 38 I HA -0.224 3.946 4.170 0.000 0.000 0.242 38 I C 2.220 178.365 176.117 0.046 0.000 1.091 38 I CA 0.769 62.099 61.300 0.050 0.000 1.368 38 I CB -0.220 37.838 38.000 0.097 0.000 1.058 38 I HN -0.048 nan 8.210 nan 0.000 0.410 39 V N 0.962 120.898 119.914 0.036 0.000 2.515 39 V HA -0.222 3.898 4.120 0.000 0.000 0.250 39 V C 2.015 178.119 176.094 0.016 0.000 1.058 39 V CA 1.581 63.897 62.300 0.026 0.000 1.064 39 V CB -0.871 30.964 31.823 0.020 0.000 0.675 39 V HN 0.435 nan 8.190 nan 0.000 0.461 40 N N 0.561 119.268 118.700 0.012 0.000 2.289 40 N HA -0.115 4.625 4.740 0.000 0.000 0.184 40 N C 1.797 177.312 175.510 0.008 0.000 1.016 40 N CA 1.078 54.132 53.050 0.007 0.000 0.872 40 N CB -0.268 38.221 38.487 0.004 0.000 0.973 40 N HN 0.487 nan 8.380 nan 0.000 0.433 41 R N -0.640 119.868 120.500 0.013 0.000 2.310 41 R HA 0.232 4.572 4.340 0.000 0.000 0.202 41 R C 0.198 176.505 176.300 0.011 0.000 0.933 41 R CA 0.034 56.141 56.100 0.012 0.000 1.054 41 R CB 0.170 30.479 30.300 0.015 0.000 0.985 41 R HN 0.197 nan 8.270 nan 0.000 0.489 42 M N 0.975 120.582 119.600 0.012 0.000 2.274 42 M HA 0.102 4.582 4.480 0.000 0.000 0.344 42 M C 0.650 176.952 176.300 0.004 0.000 1.161 42 M CA -0.250 55.054 55.300 0.007 0.000 1.126 42 M CB 1.677 34.283 32.600 0.009 0.000 1.522 42 M HN -0.030 nan 8.290 nan 0.000 0.461 43 S N 1.616 117.315 115.700 -0.000 0.000 2.600 43 S HA 0.133 4.603 4.470 0.000 0.000 0.265 43 S C 0.743 175.346 174.600 0.004 0.000 1.325 43 S CA -0.784 57.416 58.200 0.000 0.000 1.002 43 S CB 0.745 63.942 63.200 -0.004 0.000 0.921 43 S HN 0.744 nan 8.310 nan 0.000 0.554 44 L N 0.866 122.093 121.223 0.007 0.000 2.046 44 L HA -0.068 4.272 4.340 0.000 0.000 0.208 44 L C 1.955 178.835 176.870 0.016 0.000 1.077 44 L CA 1.979 56.827 54.840 0.012 0.000 0.747 44 L CB -1.239 40.829 42.059 0.015 0.000 0.896 44 L HN 0.792 nan 8.230 nan 0.000 0.432 45 D N -0.281 120.127 120.400 0.014 0.000 2.123 45 D HA -0.225 4.415 4.640 0.000 0.000 0.196 45 D C 2.010 178.314 176.300 0.006 0.000 0.992 45 D CA 1.696 55.706 54.000 0.018 0.000 0.833 45 D CB 0.065 40.869 40.800 0.007 0.000 0.954 45 D HN 0.561 nan 8.370 nan 0.000 0.455 46 E N 0.579 120.775 120.200 -0.007 0.000 2.106 46 E HA -0.124 4.226 4.350 0.000 0.000 0.192 46 E C 2.125 178.722 176.600 -0.005 0.000 0.984 46 E CA 0.737 57.127 56.400 -0.017 0.000 0.806 46 E CB 0.123 29.811 29.700 -0.020 0.000 0.750 46 E HN 0.238 nan 8.360 nan 0.000 0.458 47 K N 0.529 120.932 120.400 0.004 0.000 2.025 47 K HA -0.091 4.229 4.320 0.000 0.000 0.207 47 K C 2.206 178.817 176.600 0.018 0.000 1.049 47 K CA 0.915 57.208 56.287 0.010 0.000 0.933 47 K CB -0.112 32.395 32.500 0.011 0.000 0.714 47 K HN 0.109 nan 8.250 nan 0.000 0.438 48 L N 0.200 121.437 121.223 0.024 0.000 2.141 48 L HA -0.109 4.231 4.340 0.000 0.000 0.209 48 L C 2.542 179.440 176.870 0.047 0.000 1.094 48 L CA 1.202 56.064 54.840 0.037 0.000 0.763 48 L CB -0.849 41.236 42.059 0.045 0.000 0.908 48 L HN 0.353 nan 8.230 nan 0.000 0.437 49 G N -0.857 107.964 108.800 0.035 0.000 2.440 49 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 49 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 49 G C 1.507 176.444 174.900 0.062 0.000 1.154 49 G CA 0.263 45.381 45.100 0.030 0.000 0.767 49 G HN 0.256 nan 8.290 nan 0.000 0.552 50 Q N -0.128 119.692 119.800 0.033 0.000 2.181 50 Q HA 0.027 4.368 4.340 0.000 0.000 0.205 50 Q C 2.492 178.520 176.000 0.047 0.000 0.980 50 Q CA 0.934 56.757 55.803 0.032 0.000 0.862 50 Q CB -0.262 28.483 28.738 0.011 0.000 0.905 50 Q HN 0.562 nan 8.270 nan 0.000 0.429 51 M N 0.079 119.707 119.600 0.048 0.000 2.618 51 M HA 0.093 4.573 4.480 0.000 0.000 0.240 51 M C 0.049 176.382 176.300 0.055 0.000 1.123 51 M CA 0.287 55.614 55.300 0.044 0.000 1.060 51 M CB 0.263 32.883 32.600 0.034 0.000 1.535 51 M HN -0.063 nan 8.290 nan 0.000 0.507 52 L N 0.652 121.926 121.223 0.086 0.000 2.329 52 L HA 0.546 4.886 4.340 0.000 0.000 0.279 52 L C -0.444 176.447 176.870 0.034 0.000 1.014 52 L CA -0.283 54.605 54.840 0.079 0.000 0.814 52 L CB 1.904 44.055 42.059 0.153 0.000 1.257 52 L HN 0.196 nan 8.230 nan 0.000 0.424 53 M N 6.287 125.857 119.600 -0.049 0.000 1.960 53 M HA 0.390 4.870 4.480 0.000 0.000 0.271 53 M C -2.642 173.533 176.300 -0.209 0.000 0.862 53 M CA -1.537 53.696 55.300 -0.113 0.000 0.854 53 M CB 1.489 34.085 32.600 -0.007 0.000 1.575 53 M HN 0.195 nan 8.290 nan 0.000 0.375 54 P HA 0.199 nan 4.420 nan 0.000 0.276 54 P C -1.395 175.665 177.300 -0.400 0.000 1.261 54 P CA 0.000 62.810 63.100 -0.484 0.000 0.800 54 P CB 0.793 31.930 31.700 -0.939 0.000 1.066 55 D N -0.420 119.797 120.400 -0.305 0.000 2.268 55 D HA 0.266 4.906 4.640 0.000 0.000 0.249 55 D C -1.142 174.896 176.300 -0.437 0.000 1.008 55 D CA -0.552 53.353 54.000 -0.158 0.000 0.939 55 D CB 1.142 42.081 40.800 0.232 0.000 1.170 55 D HN 0.222 nan 8.370 nan 0.000 0.468 56 F N 0.546 120.621 119.950 0.207 0.000 2.523 56 F HA 0.299 4.826 4.527 0.000 0.000 0.322 56 F C 1.721 177.688 175.800 0.278 0.000 1.361 56 F CA -0.906 57.256 58.000 0.270 0.000 1.151 56 F CB 0.903 40.041 39.000 0.230 0.000 1.391 56 F HN 0.289 nan 8.300 nan 0.000 0.566 57 R N 0.711 121.428 120.500 0.360 0.000 2.070 57 R HA -0.039 4.301 4.340 0.000 0.000 0.233 57 R C 0.103 176.568 176.300 0.275 0.000 1.137 57 R CA 1.361 57.648 56.100 0.312 0.000 0.945 57 R CB 0.162 30.569 30.300 0.178 0.000 0.845 57 R HN 0.327 nan 8.270 nan 0.000 0.430 58 N N -1.102 117.762 118.700 0.274 0.000 2.292 58 N HA 0.188 4.928 4.740 0.000 0.000 0.303 58 N C -1.627 174.132 175.510 0.415 0.000 1.140 58 N CA -0.378 52.830 53.050 0.265 0.000 0.788 58 N CB 1.694 40.269 38.487 0.146 0.000 1.361 58 N HN 0.222 nan 8.380 nan 0.000 0.489 59 W N 1.100 122.471 121.300 0.118 0.000 3.256 59 W HA 0.220 4.880 4.660 0.000 0.000 0.324 59 W C -1.444 175.118 176.519 0.072 0.000 1.196 59 W CA -0.377 57.038 57.345 0.116 0.000 1.206 59 W CB 1.780 31.306 29.460 0.111 0.000 1.385 59 W HN 0.439 nan 8.180 nan 0.000 0.522 60 Q N 5.216 124.664 119.800 -0.586 0.000 2.413 60 Q HA 0.260 4.600 4.340 0.000 0.000 0.258 60 Q C -0.421 175.314 176.000 -0.441 0.000 1.037 60 Q CA -0.245 55.338 55.803 -0.367 0.000 0.764 60 Q CB 1.191 29.743 28.738 -0.310 0.000 1.217 60 Q HN 0.343 nan 8.270 nan 0.000 0.490 61 K N 1.770 122.145 120.400 -0.042 0.000 2.180 61 K HA 0.025 4.345 4.320 0.000 0.000 0.251 61 K C -0.049 176.569 176.600 0.029 0.000 1.014 61 K CA -0.402 55.960 56.287 0.125 0.000 0.913 61 K CB 0.478 33.100 32.500 0.204 0.000 1.008 61 K HN 0.530 nan 8.250 nan 0.000 0.490 62 E N 0.318 120.561 120.200 0.071 0.000 2.652 62 E HA -0.081 4.269 4.350 0.000 0.000 0.255 62 E C 0.768 177.384 176.600 0.027 0.000 0.952 62 E CA 1.744 58.166 56.400 0.037 0.000 0.947 62 E CB -0.198 29.535 29.700 0.055 0.000 0.912 62 E HN 0.689 nan 8.360 nan 0.000 0.489 63 G N 3.743 112.548 108.800 0.008 0.000 2.234 63 G HA2 -0.272 3.688 3.960 0.000 0.000 0.235 63 G HA3 -0.272 3.688 3.960 0.000 0.000 0.235 63 G C 0.104 175.005 174.900 0.001 0.000 0.997 63 G CA 0.241 45.345 45.100 0.007 0.000 0.623 63 G HN 0.554 nan 8.290 nan 0.000 0.514 64 E N 0.240 120.437 120.200 -0.005 0.000 2.283 64 E HA 0.555 4.905 4.350 0.000 0.000 0.267 64 E C 1.294 177.877 176.600 -0.028 0.000 1.045 64 E CA 0.077 56.471 56.400 -0.010 0.000 0.884 64 E CB 1.260 30.958 29.700 -0.003 0.000 1.106 64 E HN 0.371 nan 8.360 nan 0.000 0.408 65 S N -0.253 115.433 115.700 -0.024 0.000 2.502 65 S HA 0.078 4.548 4.470 0.000 0.000 0.215 65 S C 0.389 174.967 174.600 -0.038 0.000 1.009 65 S CA -0.006 58.177 58.200 -0.029 0.000 0.908 65 S CB 0.244 63.433 63.200 -0.018 0.000 0.801 65 S HN 0.409 nan 8.310 nan 0.000 0.505 66 S N 0.181 115.859 115.700 -0.037 0.000 2.570 66 S HA 0.701 5.171 4.470 0.000 0.000 0.270 66 S C -3.572 171.004 174.600 -0.040 0.000 1.149 66 S CA -1.421 56.755 58.200 -0.041 0.000 0.837 66 S CB 1.015 64.201 63.200 -0.023 0.000 1.124 66 S HN 0.025 nan 8.310 nan 0.000 0.465 67 P HA 0.355 nan 4.420 nan 0.000 0.271 67 P C -0.943 176.377 177.300 0.034 0.000 1.216 67 P CA -0.130 62.960 63.100 -0.017 0.000 0.771 67 P CB 0.416 32.109 31.700 -0.013 0.000 0.864 68 Q N 1.214 121.060 119.800 0.077 0.000 2.399 68 Q HA 0.589 4.929 4.340 0.000 0.000 0.276 68 Q C -0.342 175.737 176.000 0.131 0.000 1.098 68 Q CA -1.103 54.753 55.803 0.088 0.000 0.827 68 Q CB 1.869 30.656 28.738 0.081 0.000 1.386 68 Q HN 0.457 nan 8.270 nan 0.000 0.443 69 A N 1.526 124.412 122.820 0.109 0.000 2.580 69 A HA 0.049 4.369 4.320 0.000 0.000 0.244 69 A C -0.126 177.546 177.584 0.147 0.000 1.045 69 A CA -0.055 52.057 52.037 0.126 0.000 0.761 69 A CB -0.323 18.734 19.000 0.095 0.000 0.962 69 A HN 0.550 nan 8.150 nan 0.000 0.512 70 L N 4.441 125.775 121.223 0.184 0.000 2.334 70 L HA 0.319 4.659 4.340 0.000 0.000 0.286 70 L C 1.444 178.383 176.870 0.115 0.000 1.108 70 L CA 0.977 55.914 54.840 0.162 0.000 0.875 70 L CB 0.389 42.568 42.059 0.200 0.000 1.246 70 L HN 0.811 nan 8.230 nan 0.000 0.439 71 T N 0.408 115.008 114.554 0.077 0.000 3.022 71 T HA 0.181 4.531 4.350 0.000 0.000 0.250 71 T C 0.625 175.336 174.700 0.020 0.000 1.060 71 T CA -0.110 62.024 62.100 0.056 0.000 1.013 71 T CB 0.041 68.938 68.868 0.049 0.000 0.982 71 T HN 0.424 nan 8.240 nan 0.000 0.508 72 K N 0.673 121.068 120.400 -0.008 0.000 2.468 72 K HA 0.560 4.880 4.320 0.000 0.000 0.252 72 K C -0.814 175.715 176.600 -0.118 0.000 0.932 72 K CA -1.038 55.219 56.287 -0.051 0.000 0.794 72 K CB 1.911 34.393 32.500 -0.029 0.000 1.241 72 K HN 0.019 nan 8.250 nan 0.000 0.428 73 M N 3.263 122.750 119.600 -0.188 0.000 2.250 73 M HA 0.134 4.614 4.480 0.000 0.000 0.325 73 M C -0.731 175.436 176.300 -0.221 0.000 1.084 73 M CA 0.676 55.798 55.300 -0.297 0.000 1.161 73 M CB 0.152 32.550 32.600 -0.337 0.000 1.481 73 M HN 0.741 nan 8.290 nan 0.000 0.449 74 N N 0.788 119.322 118.700 -0.276 0.000 2.571 74 N HA 0.433 5.173 4.740 0.000 0.000 0.273 74 N C -0.722 174.660 175.510 -0.213 0.000 1.340 74 N CA -0.777 52.159 53.050 -0.190 0.000 0.789 74 N CB 0.669 39.080 38.487 -0.127 0.000 1.514 74 N HN 0.517 nan 8.380 nan 0.000 0.499 75 D N -0.290 120.035 120.400 -0.125 0.000 2.312 75 D HA -0.059 4.581 4.640 0.000 0.000 0.211 75 D C 0.684 176.922 176.300 -0.102 0.000 0.964 75 D CA 0.904 54.841 54.000 -0.105 0.000 0.877 75 D CB 0.157 40.925 40.800 -0.053 0.000 0.924 75 D HN 0.653 nan 8.370 nan 0.000 0.515 76 E N 0.248 120.393 120.200 -0.092 0.000 2.028 76 E HA -0.084 4.266 4.350 0.000 0.000 0.190 76 E C 2.274 178.730 176.600 -0.239 0.000 0.984 76 E CA 0.592 56.981 56.400 -0.019 0.000 0.800 76 E CB 0.089 29.940 29.700 0.252 0.000 0.758 76 E HN 0.035 nan 8.360 nan 0.000 0.448 77 V N 1.676 121.191 119.914 -0.665 0.000 2.343 77 V HA -0.279 3.841 4.120 0.000 0.000 0.247 77 V C 2.361 178.163 176.094 -0.486 0.000 1.051 77 V CA 1.868 63.609 62.300 -0.932 0.000 1.036 77 V CB -0.766 30.323 31.823 -1.223 0.000 0.654 77 V HN 0.325 nan 8.190 nan 0.000 0.451 78 A N 0.715 123.323 122.820 -0.354 0.000 1.933 78 A HA -0.228 4.092 4.320 0.000 0.000 0.218 78 A C 2.561 180.075 177.584 -0.116 0.000 1.175 78 A CA 2.279 54.192 52.037 -0.207 0.000 0.628 78 A CB -0.778 18.113 19.000 -0.181 0.000 0.814 78 A HN 0.703 nan 8.150 nan 0.000 0.444 79 S N -0.123 115.517 115.700 -0.100 0.000 2.399 79 S HA -0.076 4.394 4.470 0.000 0.000 0.231 79 S C 1.835 176.424 174.600 -0.020 0.000 1.022 79 S CA 1.425 59.596 58.200 -0.048 0.000 0.983 79 S CB -0.608 62.584 63.200 -0.015 0.000 0.803 79 S HN 0.476 nan 8.310 nan 0.000 0.480 80 L N 0.834 122.083 121.223 0.043 0.000 2.131 80 L HA 0.033 4.373 4.340 0.000 0.000 0.206 80 L C 2.686 179.640 176.870 0.140 0.000 1.087 80 L CA 0.699 55.674 54.840 0.225 0.000 0.767 80 L CB -0.698 41.654 42.059 0.489 0.000 0.917 80 L HN 0.244 nan 8.230 nan 0.000 0.441 81 V N 0.355 120.349 119.914 0.133 0.000 2.332 81 V HA -0.305 3.815 4.120 0.000 0.000 0.248 81 V C 2.471 178.508 176.094 -0.095 0.000 1.055 81 V CA 1.831 64.192 62.300 0.101 0.000 1.038 81 V CB -0.574 31.365 31.823 0.195 0.000 0.651 81 V HN 0.422 nan 8.190 nan 0.000 0.450 82 K N 0.029 120.379 120.400 -0.083 0.000 2.057 82 K HA -0.206 4.114 4.320 0.000 0.000 0.207 82 K C 2.290 178.779 176.600 -0.185 0.000 1.049 82 K CA 1.605 57.824 56.287 -0.113 0.000 0.931 82 K CB -0.195 32.253 32.500 -0.087 0.000 0.714 82 K HN 0.394 nan 8.250 nan 0.000 0.440 83 K N -0.023 120.228 120.400 -0.249 0.000 2.031 83 K HA -0.130 4.190 4.320 0.000 0.000 0.205 83 K C 1.479 177.749 176.600 -0.550 0.000 1.049 83 K CA 1.399 57.438 56.287 -0.414 0.000 0.939 83 K CB 0.045 32.214 32.500 -0.551 0.000 0.717 83 K HN 0.096 nan 8.250 nan 0.000 0.438 84 Y N 0.788 120.854 120.300 -0.390 0.000 2.497 84 Y HA 0.169 4.719 4.550 0.000 0.000 0.265 84 Y C 0.054 175.576 175.900 -0.629 0.000 1.111 84 Y CA 0.151 57.906 58.100 -0.575 0.000 1.288 84 Y CB 0.334 38.230 38.460 -0.941 0.000 1.082 84 Y HN 0.120 nan 8.280 nan 0.000 0.536 85 Q N -0.134 119.392 119.800 -0.457 0.000 2.460 85 Q HA -0.213 4.127 4.340 0.000 0.000 0.311 85 Q C -0.993 174.892 176.000 -0.191 0.000 1.396 85 Q CA 0.030 55.681 55.803 -0.255 0.000 0.838 85 Q CB -2.433 26.216 28.738 -0.149 0.000 1.140 85 Q HN 0.283 nan 8.270 nan 0.000 0.415 86 F N -0.280 119.672 119.950 0.004 0.000 2.589 86 F HA 0.127 4.654 4.527 0.000 0.000 0.352 86 F C 1.901 177.675 175.800 -0.044 0.000 1.168 86 F CA 0.866 58.844 58.000 -0.035 0.000 1.353 86 F CB 0.244 39.211 39.000 -0.055 0.000 1.116 86 F HN 0.201 nan 8.300 nan 0.000 0.608 87 G N 0.471 109.366 108.800 0.158 0.000 2.484 87 G HA2 0.384 4.344 3.960 0.000 0.000 0.218 87 G HA3 0.384 4.344 3.960 0.000 0.000 0.218 87 G C 0.492 175.410 174.900 0.030 0.000 1.130 87 G CA 0.650 45.784 45.100 0.057 0.000 0.784 87 G HN 1.056 nan 8.290 nan 0.000 0.543 88 G N -1.055 107.767 108.800 0.037 0.000 2.506 88 G HA2 0.473 4.433 3.960 0.000 0.000 0.292 88 G HA3 0.473 4.433 3.960 0.000 0.000 0.292 88 G C -1.964 172.862 174.900 -0.124 0.000 1.425 88 G CA -0.713 44.359 45.100 -0.047 0.000 0.788 88 G HN 0.043 nan 8.290 nan 0.000 0.490 89 I N 0.756 121.196 120.570 -0.215 0.000 2.569 89 I HA 0.445 4.615 4.170 0.000 0.000 0.290 89 I C -0.498 175.464 176.117 -0.259 0.000 1.088 89 I CA -0.689 60.436 61.300 -0.292 0.000 1.047 89 I CB 1.734 39.416 38.000 -0.530 0.000 1.237 89 I HN 0.613 nan 8.210 nan 0.000 0.421 90 I N 6.299 126.744 120.570 -0.208 0.000 2.365 90 I HA 0.385 4.555 4.170 0.000 0.000 0.291 90 I C -0.890 175.036 176.117 -0.318 0.000 1.004 90 I CA -0.434 60.710 61.300 -0.260 0.000 1.311 90 I CB 0.965 38.861 38.000 -0.173 0.000 1.401 90 I HN 0.422 nan 8.210 nan 0.000 0.491 91 L N 7.599 128.594 121.223 -0.379 0.000 2.322 91 L HA 0.503 4.843 4.340 0.000 0.000 0.279 91 L C -0.825 175.767 176.870 -0.464 0.000 1.036 91 L CA -0.452 54.234 54.840 -0.258 0.000 0.807 91 L CB 1.374 43.352 42.059 -0.136 0.000 1.226 91 L HN 0.522 nan 8.230 nan 0.000 0.433 92 F N -0.549 119.435 119.950 0.057 0.000 2.631 92 F HA 0.496 5.023 4.527 0.000 0.000 0.350 92 F C 1.211 177.046 175.800 0.057 0.000 1.080 92 F CA -0.496 57.540 58.000 0.060 0.000 1.026 92 F CB 1.421 40.463 39.000 0.069 0.000 1.347 92 F HN 0.489 nan 8.300 nan 0.000 0.501 93 A N -0.033 122.956 122.820 0.282 0.000 1.978 93 A HA -0.159 4.161 4.320 0.000 0.000 0.220 93 A C 1.786 179.452 177.584 0.136 0.000 1.170 93 A CA 1.873 54.004 52.037 0.158 0.000 0.636 93 A CB -0.753 18.324 19.000 0.128 0.000 0.810 93 A HN 0.833 nan 8.150 nan 0.000 0.448 94 E N 0.358 120.656 120.200 0.163 0.000 2.171 94 E HA -0.192 4.158 4.350 0.000 0.000 0.197 94 E C 1.365 178.046 176.600 0.135 0.000 0.997 94 E CA 1.741 58.221 56.400 0.134 0.000 0.810 94 E CB -0.355 29.433 29.700 0.146 0.000 0.738 94 E HN 0.862 nan 8.360 nan 0.000 0.467 95 N N -0.857 117.938 118.700 0.158 0.000 2.353 95 N HA 0.015 4.755 4.740 0.000 0.000 0.185 95 N C 0.052 175.623 175.510 0.102 0.000 1.098 95 N CA 0.579 53.716 53.050 0.144 0.000 0.872 95 N CB 1.152 39.746 38.487 0.179 0.000 0.970 95 N HN 0.055 nan 8.380 nan 0.000 0.467 96 V N -2.884 117.080 119.914 0.084 0.000 2.872 96 V HA 0.331 4.451 4.120 0.000 0.000 0.367 96 V C 0.718 176.841 176.094 0.048 0.000 1.343 96 V CA -0.626 61.708 62.300 0.058 0.000 1.219 96 V CB 0.173 32.023 31.823 0.043 0.000 1.308 96 V HN -0.025 nan 8.190 nan 0.000 0.610 97 K N 1.778 122.207 120.400 0.048 0.000 2.097 97 K HA 0.031 4.351 4.320 0.000 0.000 0.205 97 K C 1.041 177.655 176.600 0.023 0.000 1.050 97 K CA 1.742 58.050 56.287 0.034 0.000 0.938 97 K CB -0.016 32.503 32.500 0.032 0.000 0.718 97 K HN 0.808 nan 8.250 nan 0.000 0.442 98 T N -3.375 111.193 114.554 0.024 0.000 2.900 98 T HA 0.211 4.561 4.350 0.000 0.000 0.295 98 T C 0.872 175.583 174.700 0.019 0.000 1.044 98 T CA -0.860 61.250 62.100 0.017 0.000 0.995 98 T CB 1.991 70.866 68.868 0.012 0.000 1.072 98 T HN -0.154 nan 8.240 nan 0.000 0.473 99 T N 1.442 116.005 114.554 0.016 0.000 2.684 99 T HA -0.115 4.235 4.350 0.000 0.000 0.267 99 T C 1.823 176.532 174.700 0.015 0.000 1.036 99 T CA 1.872 63.983 62.100 0.017 0.000 1.148 99 T CB -0.370 68.507 68.868 0.015 0.000 0.863 99 T HN 0.792 nan 8.240 nan 0.000 0.436 100 K N 0.799 121.205 120.400 0.011 0.000 2.009 100 K HA -0.178 4.142 4.320 0.000 0.000 0.210 100 K C 2.425 179.031 176.600 0.010 0.000 1.049 100 K CA 1.566 57.858 56.287 0.009 0.000 0.929 100 K CB -0.133 32.370 32.500 0.005 0.000 0.714 100 K HN 0.373 nan 8.250 nan 0.000 0.440 101 Q N -0.416 119.391 119.800 0.012 0.000 2.170 101 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 101 Q C 2.009 178.022 176.000 0.021 0.000 0.976 101 Q CA 1.975 57.786 55.803 0.014 0.000 0.858 101 Q CB -0.000 28.749 28.738 0.018 0.000 0.907 101 Q HN 0.403 nan 8.270 nan 0.000 0.433 102 T N 0.299 114.869 114.554 0.027 0.000 2.777 102 T HA -0.093 4.257 4.350 0.000 0.000 0.266 102 T C 2.013 176.733 174.700 0.034 0.000 1.040 102 T CA 1.127 63.248 62.100 0.036 0.000 1.141 102 T CB -0.156 68.731 68.868 0.032 0.000 0.868 102 T HN 0.048 nan 8.240 nan 0.000 0.444 103 V N 1.561 121.489 119.914 0.023 0.000 2.343 103 V HA -0.193 3.927 4.120 0.000 0.000 0.247 103 V C 2.642 178.746 176.094 0.018 0.000 1.051 103 V CA 1.776 64.088 62.300 0.020 0.000 1.036 103 V CB -0.669 31.163 31.823 0.014 0.000 0.654 103 V HN 0.370 nan 8.190 nan 0.000 0.451 104 Q N -0.128 119.678 119.800 0.011 0.000 2.084 104 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 104 Q C 1.972 177.969 176.000 -0.006 0.000 0.978 104 Q CA 1.893 57.696 55.803 -0.001 0.000 0.844 104 Q CB -0.492 28.241 28.738 -0.009 0.000 0.898 104 Q HN 0.538 nan 8.270 nan 0.000 0.426 105 L N 0.024 121.252 121.223 0.009 0.000 2.056 105 L HA -0.107 4.233 4.340 0.000 0.000 0.207 105 L C 2.234 179.163 176.870 0.098 0.000 1.078 105 L CA 2.505 57.352 54.840 0.012 0.000 0.749 105 L CB -1.084 41.010 42.059 0.057 0.000 0.901 105 L HN 0.531 nan 8.230 nan 0.000 0.433 106 T N -4.508 110.116 114.554 0.116 0.000 2.857 106 T HA -0.142 4.208 4.350 0.000 0.000 0.266 106 T C 1.706 176.466 174.700 0.100 0.000 1.048 106 T CA 1.153 63.338 62.100 0.141 0.000 1.139 106 T CB -0.609 68.302 68.868 0.072 0.000 0.874 106 T HN 0.243 nan 8.240 nan 0.000 0.455 107 D N 1.743 122.172 120.400 0.050 0.000 2.123 107 D HA -0.074 4.566 4.640 0.000 0.000 0.196 107 D C 1.954 178.265 176.300 0.017 0.000 0.992 107 D CA 1.118 55.135 54.000 0.028 0.000 0.833 107 D CB -0.423 40.383 40.800 0.010 0.000 0.954 107 D HN 0.382 nan 8.370 nan 0.000 0.455 108 D N -0.937 119.455 120.400 -0.013 0.000 2.144 108 D HA -0.122 4.518 4.640 0.000 0.000 0.200 108 D C 1.967 178.223 176.300 -0.073 0.000 0.978 108 D CA 0.603 54.559 54.000 -0.073 0.000 0.833 108 D CB -0.386 40.327 40.800 -0.145 0.000 0.961 108 D HN 0.375 nan 8.370 nan 0.000 0.470 109 Y N 1.180 121.461 120.300 -0.033 0.000 2.181 109 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 109 Y C 2.597 178.484 175.900 -0.022 0.000 1.146 109 Y CA 0.863 58.947 58.100 -0.027 0.000 1.164 109 Y CB 0.202 38.655 38.460 -0.012 0.000 0.982 109 Y HN -0.076 nan 8.280 nan 0.000 0.515 110 Q N 0.319 120.207 119.800 0.146 0.000 2.167 110 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 110 Q C 2.088 178.110 176.000 0.037 0.000 0.970 110 Q CA 1.281 57.127 55.803 0.071 0.000 0.855 110 Q CB -0.334 28.430 28.738 0.045 0.000 0.911 110 Q HN 0.479 nan 8.270 nan 0.000 0.438 111 K N 0.546 120.959 120.400 0.021 0.000 2.097 111 K HA -0.066 4.255 4.320 0.000 0.000 0.206 111 K C 1.917 178.511 176.600 -0.010 0.000 1.049 111 K CA 1.098 57.383 56.287 -0.003 0.000 0.933 111 K CB 0.005 32.493 32.500 -0.019 0.000 0.717 111 K HN 0.114 nan 8.250 nan 0.000 0.442 112 A N 0.549 123.366 122.820 -0.005 0.000 1.968 112 A HA -0.012 4.308 4.320 0.000 0.000 0.217 112 A C 1.250 178.838 177.584 0.007 0.000 1.169 112 A CA 0.726 52.755 52.037 -0.013 0.000 0.638 112 A CB -0.265 18.719 19.000 -0.026 0.000 0.812 112 A HN 0.297 nan 8.150 nan 0.000 0.446 113 S N 0.817 116.536 115.700 0.031 0.000 2.481 113 S HA 0.265 4.735 4.470 0.000 0.000 0.282 113 S C -0.975 173.611 174.600 -0.022 0.000 1.243 113 S CA -1.052 57.155 58.200 0.012 0.000 1.078 113 S CB 0.729 63.937 63.200 0.014 0.000 0.916 113 S HN 0.341 nan 8.310 nan 0.000 0.495 114 P HA 0.065 nan 4.420 nan 0.000 0.221 114 P C 0.410 177.685 177.300 -0.040 0.000 1.155 114 P CA 0.968 64.043 63.100 -0.041 0.000 0.812 114 P CB 0.287 31.955 31.700 -0.053 0.000 0.801 115 K N -1.614 118.751 120.400 -0.058 0.000 2.556 115 K HA 0.307 4.627 4.320 0.000 0.000 0.201 115 K C 0.689 177.216 176.600 -0.122 0.000 1.423 115 K CA 0.188 56.441 56.287 -0.057 0.000 1.010 115 K CB 0.989 33.461 32.500 -0.046 0.000 1.409 115 K HN 0.041 nan 8.250 nan 0.000 0.538 116 I N 3.039 123.489 120.570 -0.201 0.000 2.498 116 I HA 0.292 4.462 4.170 0.000 0.000 0.290 116 I C -2.668 173.260 176.117 -0.315 0.000 1.032 116 I CA -2.668 58.370 61.300 -0.437 0.000 1.073 116 I CB 1.981 39.724 38.000 -0.427 0.000 1.251 116 I HN -0.216 nan 8.210 nan 0.000 0.426 117 P HA 0.103 nan 4.420 nan 0.000 0.266 117 P C -0.670 176.552 177.300 -0.130 0.000 1.195 117 P CA 0.002 63.008 63.100 -0.157 0.000 0.768 117 P CB 0.461 32.105 31.700 -0.093 0.000 0.838 118 L N 3.001 124.184 121.223 -0.068 0.000 2.397 118 L HA 0.240 4.580 4.340 0.000 0.000 0.271 118 L C 0.958 177.786 176.870 -0.069 0.000 1.148 118 L CA -0.242 54.562 54.840 -0.059 0.000 0.825 118 L CB 0.098 42.126 42.059 -0.052 0.000 1.117 118 L HN 0.300 nan 8.230 nan 0.000 0.456 119 M N 4.399 123.958 119.600 -0.068 0.000 2.227 119 M HA 0.220 4.700 4.480 0.000 0.000 0.349 119 M C -0.763 175.456 176.300 -0.136 0.000 1.443 119 M CA 0.362 55.611 55.300 -0.084 0.000 1.110 119 M CB 0.280 32.846 32.600 -0.057 0.000 1.773 119 M HN 0.367 nan 8.290 nan 0.000 0.463 120 L N 3.939 125.066 121.223 -0.159 0.000 2.295 120 L HA 0.427 4.767 4.340 0.000 0.000 0.281 120 L C 0.029 176.745 176.870 -0.257 0.000 1.018 120 L CA -0.492 54.223 54.840 -0.209 0.000 0.841 120 L CB 1.060 43.022 42.059 -0.162 0.000 1.218 120 L HN 0.745 nan 8.230 nan 0.000 0.424 121 S N 3.909 119.400 115.700 -0.349 0.000 2.704 121 S HA 0.886 5.356 4.470 0.000 0.000 0.305 121 S C -0.601 173.690 174.600 -0.515 0.000 1.107 121 S CA -0.754 57.099 58.200 -0.578 0.000 0.993 121 S CB 2.868 65.500 63.200 -0.947 0.000 1.110 121 S HN 0.552 nan 8.310 nan 0.000 0.534 122 I N -0.391 119.828 120.570 -0.583 0.000 2.947 122 I HA 0.283 4.453 4.170 0.000 0.000 0.301 122 I C -1.825 174.159 176.117 -0.221 0.000 1.453 122 I CA -0.569 60.520 61.300 -0.351 0.000 0.984 122 I CB 2.151 40.015 38.000 -0.226 0.000 1.333 122 I HN 0.701 nan 8.210 nan 0.000 0.475 123 D N 5.390 125.751 120.400 -0.065 0.000 2.767 123 D HA 0.112 4.752 4.640 0.000 0.000 0.241 123 D C -0.545 175.780 176.300 0.042 0.000 1.187 123 D CA 0.106 54.148 54.000 0.069 0.000 0.999 123 D CB 0.837 41.731 40.800 0.157 0.000 1.042 123 D HN 0.277 nan 8.370 nan 0.000 0.510 124 Q N 1.227 121.029 119.800 0.003 0.000 2.810 124 Q HA 0.092 4.432 4.340 0.000 0.000 0.236 124 Q C 0.682 176.695 176.000 0.021 0.000 1.278 124 Q CA -0.033 55.780 55.803 0.017 0.000 1.065 124 Q CB 0.233 28.970 28.738 -0.002 0.000 1.364 124 Q HN 0.211 nan 8.270 nan 0.000 0.570 125 E N 1.425 121.647 120.200 0.036 0.000 2.122 125 E HA 0.180 4.530 4.350 0.000 0.000 0.190 125 E C 0.387 176.994 176.600 0.012 0.000 0.977 125 E CA 0.562 56.971 56.400 0.015 0.000 0.820 125 E CB 0.229 29.939 29.700 0.017 0.000 0.770 125 E HN 0.762 nan 8.360 nan 0.000 0.462 126 G N -0.382 108.453 108.800 0.058 0.000 2.629 126 G HA2 0.126 4.086 3.960 0.000 0.000 0.686 126 G HA3 0.126 4.086 3.960 0.000 0.000 0.686 126 G C 0.412 175.361 174.900 0.082 0.000 1.232 126 G CA -0.685 44.481 45.100 0.111 0.000 0.803 126 G HN 0.597 nan 8.290 nan 0.000 0.638 127 G N -0.076 108.787 108.800 0.105 0.000 2.565 127 G HA2 -0.128 3.832 3.960 0.000 0.000 0.295 127 G HA3 -0.128 3.832 3.960 0.000 0.000 0.295 127 G C 1.563 176.465 174.900 0.003 0.000 1.165 127 G CA 2.217 47.350 45.100 0.056 0.000 0.977 127 G HN 2.488 nan 8.290 nan 0.000 0.546 128 I N -0.722 119.850 120.570 0.004 0.000 3.291 128 I HA 0.484 4.654 4.170 0.000 0.000 0.279 128 I C 0.390 176.533 176.117 0.042 0.000 1.294 128 I CA 0.436 61.719 61.300 -0.027 0.000 1.428 128 I CB -0.003 38.051 38.000 0.090 0.000 1.070 128 I HN 0.238 nan 8.210 nan 0.000 0.478 129 V N 2.721 122.670 119.914 0.059 0.000 2.340 129 V HA 0.435 4.555 4.120 0.000 0.000 0.277 129 V C -0.077 176.061 176.094 0.072 0.000 1.017 129 V CA -0.042 62.307 62.300 0.082 0.000 0.820 129 V CB 0.859 32.744 31.823 0.103 0.000 1.028 129 V HN 0.532 nan 8.190 nan 0.000 0.436 130 T N 1.519 116.114 114.554 0.069 0.000 2.883 130 T HA 0.670 5.020 4.350 0.000 0.000 0.301 130 T C 0.186 174.928 174.700 0.071 0.000 1.158 130 T CA -0.867 61.272 62.100 0.066 0.000 1.007 130 T CB 3.119 72.023 68.868 0.059 0.000 1.186 130 T HN 0.286 nan 8.240 nan 0.000 0.499 131 R N 0.024 120.561 120.500 0.063 0.000 2.383 131 R HA 0.338 4.678 4.340 0.000 0.000 0.205 131 R C 0.423 176.755 176.300 0.053 0.000 0.875 131 R CA -0.098 56.044 56.100 0.070 0.000 1.039 131 R CB -0.319 30.018 30.300 0.062 0.000 1.267 131 R HN 0.614 nan 8.270 nan 0.000 0.635 132 L N 1.461 122.709 121.223 0.041 0.000 2.462 132 L HA 0.128 4.468 4.340 0.000 0.000 0.272 132 L C 1.724 178.612 176.870 0.030 0.000 1.166 132 L CA 0.109 54.970 54.840 0.035 0.000 0.880 132 L CB 0.741 42.821 42.059 0.034 0.000 1.142 132 L HN 0.248 nan 8.230 nan 0.000 0.473 133 G N 2.403 111.219 108.800 0.027 0.000 2.443 133 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 133 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 133 G C 0.997 175.903 174.900 0.009 0.000 1.131 133 G CA 0.301 45.411 45.100 0.017 0.000 0.775 133 G HN 0.792 nan 8.290 nan 0.000 0.547 134 E N -0.165 120.043 120.200 0.015 0.000 2.660 134 E HA 0.236 4.587 4.350 0.000 0.000 0.216 134 E C 1.193 177.805 176.600 0.020 0.000 0.986 134 E CA -0.388 56.019 56.400 0.012 0.000 1.037 134 E CB 1.064 30.771 29.700 0.011 0.000 1.041 134 E HN 0.272 nan 8.360 nan 0.000 0.480 135 G N 0.727 109.543 108.800 0.026 0.000 2.580 135 G HA2 0.177 4.137 3.960 0.000 0.000 0.278 135 G HA3 0.177 4.137 3.960 0.000 0.000 0.278 135 G C -0.016 174.890 174.900 0.011 0.000 1.212 135 G CA -0.310 44.812 45.100 0.038 0.000 0.939 135 G HN -0.087 nan 8.290 nan 0.000 0.513 136 T N 1.562 116.115 114.554 -0.001 0.000 2.761 136 T HA 0.114 4.464 4.350 0.000 0.000 0.296 136 T C 1.249 175.856 174.700 -0.155 0.000 0.934 136 T CA -0.425 61.577 62.100 -0.164 0.000 1.091 136 T CB 0.878 69.562 68.868 -0.307 0.000 0.896 136 T HN 0.462 nan 8.240 nan 0.000 0.515 137 N N 2.193 120.795 118.700 -0.164 0.000 2.290 137 N HA 0.079 4.819 4.740 0.000 0.000 0.179 137 N C 0.133 175.709 175.510 0.110 0.000 1.016 137 N CA 0.328 53.372 53.050 -0.010 0.000 0.871 137 N CB -0.288 38.191 38.487 -0.013 0.000 0.987 137 N HN 0.648 nan 8.380 nan 0.000 0.431 138 F N -1.277 118.678 119.950 0.008 0.000 2.183 138 F HA -0.201 4.326 4.527 0.000 0.000 0.318 138 F C -1.762 174.044 175.800 0.010 0.000 1.197 138 F CA -0.275 57.730 58.000 0.008 0.000 0.913 138 F CB -0.717 38.285 39.000 0.004 0.000 4.134 138 F HN 0.038 nan 8.300 nan 0.000 0.138 139 P HA 0.207 nan 4.420 nan 0.000 0.240 139 P C 0.660 178.032 177.300 0.121 0.000 1.190 139 P CA 1.707 64.892 63.100 0.143 0.000 0.781 139 P CB 0.581 32.364 31.700 0.138 0.000 0.931 140 G N 0.444 109.315 108.800 0.119 0.000 2.592 140 G HA2 -0.205 3.755 3.960 0.000 0.000 0.684 140 G HA3 -0.205 3.755 3.960 0.000 0.000 0.684 140 G C 0.275 175.175 174.900 -0.000 0.000 1.291 140 G CA -0.195 44.935 45.100 0.050 0.000 0.891 140 G HN -0.009 nan 8.290 nan 0.000 0.544 141 N N -0.647 117.985 118.700 -0.113 0.000 2.142 141 N HA -0.046 4.694 4.740 0.000 0.000 0.186 141 N C 2.450 177.897 175.510 -0.105 0.000 1.023 141 N CA 1.843 54.733 53.050 -0.265 0.000 0.852 141 N CB -0.235 37.765 38.487 -0.811 0.000 0.998 141 N HN 0.583 nan 8.380 nan 0.000 0.424 142 M N 0.059 119.577 119.600 -0.136 0.000 2.254 142 M HA -0.003 4.477 4.480 0.000 0.000 0.265 142 M C 1.760 177.787 176.300 -0.455 0.000 1.066 142 M CA 0.983 56.151 55.300 -0.219 0.000 1.123 142 M CB 0.066 32.555 32.600 -0.184 0.000 1.388 142 M HN 0.168 nan 8.290 nan 0.000 0.425 143 A N 0.662 123.308 122.820 -0.289 0.000 1.902 143 A HA -0.156 4.164 4.320 0.000 0.000 0.217 143 A C 1.976 179.500 177.584 -0.099 0.000 1.181 143 A CA 1.461 53.373 52.037 -0.208 0.000 0.623 143 A CB -0.994 18.041 19.000 0.059 0.000 0.818 143 A HN 0.567 nan 8.150 nan 0.000 0.443 144 L N -0.684 120.546 121.223 0.011 0.000 2.083 144 L HA -0.149 4.191 4.340 0.000 0.000 0.209 144 L C 2.834 179.727 176.870 0.038 0.000 1.083 144 L CA 1.055 55.938 54.840 0.072 0.000 0.752 144 L CB -0.794 41.389 42.059 0.206 0.000 0.899 144 L HN 0.508 nan 8.230 nan 0.000 0.433 145 G N -0.427 108.410 108.800 0.063 0.000 2.446 145 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 145 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 145 G C 1.753 176.607 174.900 -0.077 0.000 1.168 145 G CA 0.835 45.940 45.100 0.009 0.000 0.771 145 G HN 0.480 nan 8.290 nan 0.000 0.551 146 A N 0.959 123.669 122.820 -0.183 0.000 1.933 146 A HA 0.308 4.628 4.320 0.000 0.000 0.218 146 A C 2.691 180.250 177.584 -0.043 0.000 1.175 146 A CA 2.136 54.095 52.037 -0.130 0.000 0.628 146 A CB -0.566 18.310 19.000 -0.207 0.000 0.814 146 A HN 0.829 nan 8.150 nan 0.000 0.444 147 A N -2.633 120.164 122.820 -0.038 0.000 2.167 147 A HA 0.176 4.496 4.320 0.000 0.000 0.214 147 A C 1.589 179.152 177.584 -0.035 0.000 1.151 147 A CA 1.072 53.098 52.037 -0.019 0.000 0.735 147 A CB -0.157 18.842 19.000 -0.003 0.000 0.802 147 A HN 0.382 nan 8.150 nan 0.000 0.467 148 R N -1.233 119.237 120.500 -0.049 0.000 2.991 148 R HA -0.162 4.178 4.340 0.000 0.000 0.236 148 R C 0.863 177.105 176.300 -0.098 0.000 0.788 148 R CA 1.582 57.643 56.100 -0.065 0.000 1.764 148 R CB -2.486 27.784 30.300 -0.051 0.000 1.289 148 R HN 0.610 nan 8.270 nan 0.000 0.583 149 S N 1.406 117.050 115.700 -0.093 0.000 2.531 149 S HA 0.195 4.665 4.470 0.000 0.000 0.279 149 S C 1.612 176.107 174.600 -0.175 0.000 1.305 149 S CA 0.316 58.440 58.200 -0.127 0.000 1.058 149 S CB 1.057 64.198 63.200 -0.097 0.000 0.899 149 S HN 0.344 nan 8.310 nan 0.000 0.493 150 R N 3.817 124.149 120.500 -0.280 0.000 2.189 150 R HA -0.018 4.322 4.340 0.000 0.000 0.218 150 R C 1.723 177.824 176.300 -0.331 0.000 1.074 150 R CA 0.997 56.860 56.100 -0.395 0.000 0.991 150 R CB -0.523 29.369 30.300 -0.679 0.000 0.883 150 R HN 0.616 nan 8.270 nan 0.000 0.457 151 I N 2.715 123.121 120.570 -0.272 0.000 2.493 151 I HA -0.195 3.975 4.170 0.000 0.000 0.254 151 I C 1.181 177.315 176.117 0.027 0.000 1.160 151 I CA 1.081 62.324 61.300 -0.095 0.000 1.445 151 I CB -0.307 37.632 38.000 -0.103 0.000 1.086 151 I HN 0.168 nan 8.210 nan 0.000 0.433 152 N N 0.926 119.613 118.700 -0.021 0.000 2.166 152 N HA -0.110 4.630 4.740 0.000 0.000 0.186 152 N C 1.914 177.424 175.510 -0.000 0.000 1.019 152 N CA 1.476 54.528 53.050 0.002 0.000 0.856 152 N CB -0.486 37.996 38.487 -0.008 0.000 0.993 152 N HN 0.468 nan 8.380 nan 0.000 0.426 153 A N 0.167 122.987 122.820 0.000 0.000 1.930 153 A HA -0.153 4.167 4.320 0.000 0.000 0.217 153 A C 2.133 179.755 177.584 0.064 0.000 1.175 153 A CA 0.875 52.923 52.037 0.018 0.000 0.627 153 A CB -0.943 18.042 19.000 -0.026 0.000 0.815 153 A HN 0.375 nan 8.150 nan 0.000 0.443 154 Y N 0.208 120.527 120.300 0.032 0.000 2.128 154 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 154 Y C 2.665 178.550 175.900 -0.025 0.000 1.154 154 Y CA 2.462 60.595 58.100 0.055 0.000 1.149 154 Y CB -0.216 38.340 38.460 0.160 0.000 0.976 154 Y HN 0.479 nan 8.280 nan 0.000 0.505 155 Q N -0.828 119.031 119.800 0.098 0.000 2.084 155 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 155 Q C 1.995 177.876 176.000 -0.198 0.000 0.978 155 Q CA 2.236 58.033 55.803 -0.010 0.000 0.844 155 Q CB -0.157 28.611 28.738 0.049 0.000 0.898 155 Q HN 0.453 nan 8.270 nan 0.000 0.426 156 T N -0.295 114.076 114.554 -0.306 0.000 2.708 156 T HA -0.132 4.218 4.350 0.000 0.000 0.266 156 T C 1.614 176.011 174.700 -0.506 0.000 1.037 156 T CA 1.282 62.968 62.100 -0.689 0.000 1.146 156 T CB -0.732 67.769 68.868 -0.611 0.000 0.865 156 T HN 0.598 nan 8.240 nan 0.000 0.435 157 G N 0.399 109.012 108.800 -0.312 0.000 2.422 157 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 157 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 157 G C 1.869 176.602 174.900 -0.278 0.000 1.146 157 G CA 1.265 46.211 45.100 -0.257 0.000 0.769 157 G HN 0.525 nan 8.290 nan 0.000 0.547 158 S N -0.108 115.387 115.700 -0.342 0.000 2.371 158 S HA 0.020 4.490 4.470 0.000 0.000 0.224 158 S C 2.390 176.869 174.600 -0.201 0.000 1.029 158 S CA 0.820 58.840 58.200 -0.299 0.000 0.978 158 S CB -0.221 62.774 63.200 -0.342 0.000 0.833 158 S HN 0.364 nan 8.310 nan 0.000 0.466 159 I N 1.019 121.458 120.570 -0.217 0.000 2.233 159 I HA -0.107 4.063 4.170 0.000 0.000 0.243 159 I C 2.144 178.166 176.117 -0.158 0.000 1.093 159 I CA 1.033 62.179 61.300 -0.256 0.000 1.380 159 I CB -0.317 37.559 38.000 -0.207 0.000 1.067 159 I HN 0.305 nan 8.210 nan 0.000 0.413 160 I N 0.811 121.315 120.570 -0.111 0.000 2.208 160 I HA -0.256 3.914 4.170 0.000 0.000 0.245 160 I C 2.632 178.715 176.117 -0.055 0.000 1.097 160 I CA 1.753 63.031 61.300 -0.036 0.000 1.363 160 I CB -0.849 37.108 38.000 -0.071 0.000 1.051 160 I HN 0.288 nan 8.210 nan 0.000 0.413 161 G N 0.594 109.336 108.800 -0.096 0.000 2.422 161 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 161 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 161 G C 1.743 176.615 174.900 -0.047 0.000 1.146 161 G CA 0.491 45.543 45.100 -0.080 0.000 0.769 161 G HN 0.319 nan 8.290 nan 0.000 0.547 162 K N 0.286 120.661 120.400 -0.041 0.000 2.097 162 K HA -0.035 4.285 4.320 0.000 0.000 0.205 162 K C 2.443 179.074 176.600 0.051 0.000 1.050 162 K CA 1.184 57.479 56.287 0.014 0.000 0.938 162 K CB -0.104 32.425 32.500 0.049 0.000 0.718 162 K HN 0.399 nan 8.250 nan 0.000 0.442 163 E N 0.924 121.156 120.200 0.054 0.000 2.047 163 E HA -0.154 4.196 4.350 0.000 0.000 0.191 163 E C 2.139 178.760 176.600 0.036 0.000 0.987 163 E CA 0.890 57.337 56.400 0.079 0.000 0.799 163 E CB -0.099 29.659 29.700 0.097 0.000 0.752 163 E HN 0.219 nan 8.360 nan 0.000 0.449 164 L N 0.908 122.135 121.223 0.007 0.000 2.012 164 L HA -0.206 4.134 4.340 0.000 0.000 0.210 164 L C 2.627 179.489 176.870 -0.014 0.000 1.073 164 L CA 0.947 55.777 54.840 -0.016 0.000 0.748 164 L CB -0.478 41.555 42.059 -0.044 0.000 0.891 164 L HN 0.071 nan 8.230 nan 0.000 0.431 165 S N 0.083 115.776 115.700 -0.010 0.000 2.365 165 S HA -0.241 4.229 4.470 0.000 0.000 0.225 165 S C 2.190 176.794 174.600 0.006 0.000 1.039 165 S CA 1.423 59.619 58.200 -0.006 0.000 1.033 165 S CB -0.404 62.794 63.200 -0.003 0.000 0.887 165 S HN 0.522 nan 8.310 nan 0.000 0.447 166 A N 1.050 123.881 122.820 0.019 0.000 1.978 166 A HA 0.002 4.322 4.320 0.000 0.000 0.220 166 A C 1.981 179.575 177.584 0.017 0.000 1.170 166 A CA 1.153 53.204 52.037 0.022 0.000 0.636 166 A CB -0.625 18.396 19.000 0.036 0.000 0.810 166 A HN 0.488 nan 8.150 nan 0.000 0.448 167 L N -1.371 119.861 121.223 0.014 0.000 2.554 167 L HA 0.155 4.495 4.340 0.000 0.000 0.226 167 L C 1.692 178.567 176.870 0.008 0.000 1.137 167 L CA 0.531 55.378 54.840 0.012 0.000 0.863 167 L CB -0.285 41.781 42.059 0.011 0.000 0.985 167 L HN 0.585 nan 8.230 nan 0.000 0.451 168 G N 0.879 109.680 108.800 0.002 0.000 2.136 168 G HA2 -0.280 3.680 3.960 0.000 0.000 0.242 168 G HA3 -0.280 3.680 3.960 0.000 0.000 0.242 168 G C 0.146 175.034 174.900 -0.019 0.000 0.989 168 G CA -0.183 44.916 45.100 -0.001 0.000 0.682 168 G HN 0.292 nan 8.290 nan 0.000 0.522 169 I N 0.978 121.528 120.570 -0.034 0.000 2.365 169 I HA 0.310 4.481 4.170 0.000 0.000 0.291 169 I C 0.962 177.032 176.117 -0.078 0.000 1.004 169 I CA -0.458 60.800 61.300 -0.070 0.000 1.311 169 I CB 1.335 39.287 38.000 -0.080 0.000 1.401 169 I HN 0.257 nan 8.210 nan 0.000 0.491 170 N N 2.092 120.732 118.700 -0.099 0.000 2.171 170 N HA 0.088 4.828 4.740 0.000 0.000 0.212 170 N C -0.432 175.012 175.510 -0.109 0.000 1.184 170 N CA -0.234 52.767 53.050 -0.083 0.000 0.888 170 N CB 0.817 39.269 38.487 -0.057 0.000 1.038 170 N HN 0.400 nan 8.380 nan 0.000 0.517 171 T N -0.028 114.419 114.554 -0.178 0.000 2.991 171 T HA 0.282 4.632 4.350 0.000 0.000 0.303 171 T C -1.995 172.497 174.700 -0.346 0.000 1.015 171 T CA -0.646 61.311 62.100 -0.237 0.000 1.007 171 T CB 2.207 70.912 68.868 -0.272 0.000 1.034 171 T HN -0.006 nan 8.240 nan 0.000 0.446 172 D N 1.421 121.671 120.400 -0.250 0.000 2.408 172 D HA 0.343 4.983 4.640 0.000 0.000 0.243 172 D C -0.695 175.547 176.300 -0.096 0.000 1.075 172 D CA -0.940 52.929 54.000 -0.218 0.000 0.832 172 D CB 0.722 41.459 40.800 -0.105 0.000 1.162 172 D HN 0.484 nan 8.370 nan 0.000 0.515 173 F N 2.657 122.576 119.950 -0.053 0.000 2.661 173 F HA 0.214 4.741 4.527 0.000 0.000 0.356 173 F C 0.922 176.689 175.800 -0.056 0.000 1.244 173 F CA -0.250 57.719 58.000 -0.051 0.000 1.290 173 F CB 0.280 39.254 39.000 -0.045 0.000 1.677 173 F HN 0.064 nan 8.300 nan 0.000 0.649 174 S N 2.592 118.361 115.700 0.115 0.000 2.537 174 S HA 0.462 4.932 4.470 0.000 0.000 0.271 174 S C -2.974 171.644 174.600 0.030 0.000 1.148 174 S CA -1.318 56.904 58.200 0.037 0.000 0.868 174 S CB 2.108 65.316 63.200 0.013 0.000 1.115 174 S HN 0.050 nan 8.310 nan 0.000 0.461 175 P HA 0.335 nan 4.420 nan 0.000 0.290 175 P C -0.714 176.561 177.300 -0.042 0.000 1.275 175 P CA -0.474 62.638 63.100 0.020 0.000 0.841 175 P CB 0.968 32.750 31.700 0.136 0.000 1.042 176 V N 3.708 123.562 119.914 -0.100 0.000 2.493 176 V HA -0.035 4.085 4.120 0.000 0.000 0.292 176 V C 1.575 177.610 176.094 -0.098 0.000 1.016 176 V CA 0.591 62.816 62.300 -0.126 0.000 1.097 176 V CB 0.537 32.290 31.823 -0.117 0.000 0.947 176 V HN 0.495 nan 8.190 nan 0.000 0.479 177 V N 0.749 120.591 119.914 -0.121 0.000 3.176 177 V HA 0.360 4.480 4.120 0.000 0.000 0.332 177 V C 0.340 176.354 176.094 -0.134 0.000 1.414 177 V CA -0.634 61.574 62.300 -0.152 0.000 1.133 177 V CB -0.001 31.587 31.823 -0.391 0.000 1.088 177 V HN 0.695 nan 8.190 nan 0.000 0.473 178 D N 2.007 122.430 120.400 0.039 0.000 2.472 178 D HA 0.302 4.942 4.640 0.000 0.000 0.237 178 D C -0.059 176.319 176.300 0.131 0.000 1.141 178 D CA 0.716 54.819 54.000 0.173 0.000 0.875 178 D CB 1.824 42.775 40.800 0.251 0.000 1.192 178 D HN 0.373 nan 8.370 nan 0.000 0.450 179 I N 2.084 122.749 120.570 0.158 0.000 2.328 179 I HA 0.054 4.225 4.170 0.000 0.000 0.287 179 I C 0.571 176.773 176.117 0.141 0.000 1.012 179 I CA -0.528 60.855 61.300 0.139 0.000 1.195 179 I CB 0.767 38.844 38.000 0.129 0.000 1.350 179 I HN 0.100 nan 8.210 nan 0.000 0.464 180 N N 4.743 123.525 118.700 0.136 0.000 3.050 180 N HA 0.033 4.773 4.740 0.000 0.000 0.289 180 N C 0.756 176.351 175.510 0.141 0.000 1.209 180 N CA -0.215 52.923 53.050 0.146 0.000 1.154 180 N CB 0.079 38.664 38.487 0.163 0.000 1.444 180 N HN 0.499 nan 8.380 nan 0.000 0.529 181 N N -0.189 118.579 118.700 0.114 0.000 2.412 181 N HA -0.038 4.702 4.740 0.000 0.000 0.184 181 N C -0.330 175.211 175.510 0.052 0.000 1.101 181 N CA 0.144 53.244 53.050 0.083 0.000 0.881 181 N CB 0.035 38.558 38.487 0.060 0.000 0.969 181 N HN 0.185 nan 8.380 nan 0.000 0.459 182 N N 1.226 119.957 118.700 0.053 0.000 2.485 182 N HA 0.249 4.989 4.740 0.000 0.000 0.243 182 N C -1.961 173.504 175.510 -0.075 0.000 0.987 182 N CA -2.103 50.946 53.050 -0.002 0.000 0.940 182 N CB 1.613 40.119 38.487 0.032 0.000 1.122 182 N HN -0.097 nan 8.380 nan 0.000 0.509 183 P HA -0.010 nan 4.420 nan 0.000 0.225 183 P C -0.057 177.036 177.300 -0.346 0.000 1.148 183 P CA 0.909 63.608 63.100 -0.667 0.000 0.779 183 P CB 0.480 31.459 31.700 -1.202 0.000 0.780 184 D N -1.279 119.018 120.400 -0.172 0.000 2.328 184 D HA -0.020 4.620 4.640 0.000 0.000 0.226 184 D C 0.591 176.887 176.300 -0.007 0.000 1.066 184 D CA 0.194 54.148 54.000 -0.077 0.000 0.861 184 D CB -0.791 39.971 40.800 -0.064 0.000 0.912 184 D HN 0.084 nan 8.370 nan 0.000 0.521 185 N N 2.337 121.050 118.700 0.021 0.000 2.434 185 N HA -0.025 4.715 4.740 0.000 0.000 0.268 185 N C -1.643 173.911 175.510 0.073 0.000 1.256 185 N CA -0.887 52.204 53.050 0.067 0.000 0.914 185 N CB 1.389 39.933 38.487 0.095 0.000 1.088 185 N HN 0.012 nan 8.380 nan 0.000 0.478 186 P HA 0.007 nan 4.420 nan 0.000 0.251 186 P C 0.801 178.154 177.300 0.087 0.000 1.223 186 P CA 0.287 63.431 63.100 0.074 0.000 0.796 186 P CB 0.777 32.524 31.700 0.078 0.000 1.068 187 V N -1.362 118.592 119.914 0.066 0.000 3.572 187 V HA 0.113 4.233 4.120 0.000 0.000 0.260 187 V C 1.629 177.724 176.094 0.001 0.000 1.324 187 V CA 0.209 62.532 62.300 0.038 0.000 1.068 187 V CB 0.066 31.887 31.823 -0.004 0.000 0.837 187 V HN -0.229 nan 8.190 nan 0.000 0.450 188 I N 0.416 120.990 120.570 0.007 0.000 3.700 188 I HA 0.522 4.692 4.170 0.000 0.000 0.232 188 I C 2.035 178.201 176.117 0.081 0.000 1.033 188 I CA 1.681 63.004 61.300 0.038 0.000 1.525 188 I CB -1.464 36.568 38.000 0.054 0.000 1.411 188 I HN 0.356 nan 8.210 nan 0.000 0.458 189 G N 1.827 110.694 108.800 0.112 0.000 2.591 189 G HA2 -0.329 3.632 3.960 0.000 0.000 0.298 189 G HA3 -0.329 3.632 3.960 0.000 0.000 0.298 189 G C 1.012 175.980 174.900 0.114 0.000 1.195 189 G CA 1.848 47.036 45.100 0.147 0.000 0.989 189 G HN 0.725 nan 8.290 nan 0.000 0.551 190 V N -0.676 119.307 119.914 0.115 0.000 3.444 190 V HA 0.154 4.274 4.120 0.000 0.000 0.271 190 V C 2.387 178.494 176.094 0.021 0.000 1.188 190 V CA 2.405 64.758 62.300 0.088 0.000 1.168 190 V CB -0.608 31.310 31.823 0.158 0.000 0.810 190 V HN 0.605 nan 8.190 nan 0.000 0.500 191 R N 1.076 121.589 120.500 0.023 0.000 2.235 191 R HA 0.113 4.453 4.340 0.000 0.000 0.213 191 R C 1.373 177.577 176.300 -0.161 0.000 1.059 191 R CA 0.842 56.916 56.100 -0.045 0.000 0.997 191 R CB -0.128 30.185 30.300 0.021 0.000 0.884 191 R HN 0.556 nan 8.270 nan 0.000 0.462 192 S N -0.483 115.152 115.700 -0.107 0.000 2.554 192 S HA 0.145 4.615 4.470 0.000 0.000 0.278 192 S C 0.785 175.279 174.600 -0.177 0.000 1.242 192 S CA -0.810 57.304 58.200 -0.143 0.000 1.051 192 S CB 0.551 63.763 63.200 0.019 0.000 0.986 192 S HN 0.084 nan 8.310 nan 0.000 0.502 193 F N 2.844 122.791 119.950 -0.004 0.000 2.171 193 F HA 0.159 4.686 4.527 0.000 0.000 0.300 193 F C 1.684 177.460 175.800 -0.040 0.000 1.090 193 F CA 0.926 58.904 58.000 -0.037 0.000 1.293 193 F CB -0.145 38.836 39.000 -0.031 0.000 1.013 193 F HN 0.547 nan 8.300 nan 0.000 0.486 194 S N -1.848 113.956 115.700 0.174 0.000 2.622 194 S HA 0.258 4.728 4.470 0.000 0.000 0.275 194 S C 0.416 175.089 174.600 0.122 0.000 1.112 194 S CA -0.224 58.050 58.200 0.124 0.000 0.837 194 S CB 0.478 63.747 63.200 0.114 0.000 1.082 194 S HN 0.044 nan 8.310 nan 0.000 0.456 195 S N 1.723 117.491 115.700 0.113 0.000 2.593 195 S HA 0.153 4.623 4.470 0.000 0.000 0.217 195 S C 0.482 175.125 174.600 0.071 0.000 0.966 195 S CA -0.124 58.138 58.200 0.104 0.000 0.914 195 S CB -0.483 62.786 63.200 0.115 0.000 0.776 195 S HN 0.624 nan 8.310 nan 0.000 0.523 196 N N 1.878 120.616 118.700 0.062 0.000 2.438 196 N HA 0.150 4.890 4.740 0.000 0.000 0.282 196 N C 1.230 176.755 175.510 0.025 0.000 1.037 196 N CA -0.447 52.619 53.050 0.027 0.000 0.942 196 N CB 1.209 39.707 38.487 0.018 0.000 1.136 196 N HN 0.447 nan 8.380 nan 0.000 0.481 197 R N 2.911 123.397 120.500 -0.024 0.000 2.096 197 R HA -0.103 4.237 4.340 0.000 0.000 0.235 197 R C 0.641 176.971 176.300 0.051 0.000 1.127 197 R CA 1.354 57.448 56.100 -0.010 0.000 0.968 197 R CB -0.104 30.088 30.300 -0.180 0.000 0.861 197 R HN 0.497 nan 8.270 nan 0.000 0.440 198 E N 0.999 121.184 120.200 -0.025 0.000 2.076 198 E HA -0.094 4.256 4.350 0.000 0.000 0.190 198 E C 1.792 178.427 176.600 0.057 0.000 0.979 198 E CA 0.818 57.264 56.400 0.077 0.000 0.807 198 E CB -0.132 29.573 29.700 0.010 0.000 0.761 198 E HN 0.177 nan 8.360 nan 0.000 0.454 199 L N 0.598 121.829 121.223 0.013 0.000 2.046 199 L HA -0.135 4.205 4.340 0.000 0.000 0.208 199 L C 1.979 178.814 176.870 -0.058 0.000 1.077 199 L CA 1.910 56.734 54.840 -0.027 0.000 0.747 199 L CB -0.867 41.186 42.059 -0.011 0.000 0.896 199 L HN 0.101 nan 8.230 nan 0.000 0.432 200 T N -1.429 113.148 114.554 0.038 0.000 2.708 200 T HA -0.191 4.159 4.350 0.000 0.000 0.266 200 T C 2.087 176.790 174.700 0.005 0.000 1.037 200 T CA 1.622 63.783 62.100 0.101 0.000 1.146 200 T CB -0.352 68.629 68.868 0.189 0.000 0.865 200 T HN 0.463 nan 8.240 nan 0.000 0.435 201 S N 0.564 116.301 115.700 0.061 0.000 2.356 201 S HA -0.113 4.357 4.470 0.000 0.000 0.223 201 S C 2.197 176.782 174.600 -0.025 0.000 1.032 201 S CA 1.172 59.396 58.200 0.039 0.000 1.005 201 S CB -0.145 63.150 63.200 0.158 0.000 0.867 201 S HN 0.421 nan 8.310 nan 0.000 0.449 202 R N 0.297 120.780 120.500 -0.028 0.000 2.081 202 R HA 0.041 4.381 4.340 0.000 0.000 0.235 202 R C 2.359 178.606 176.300 -0.089 0.000 1.131 202 R CA 1.647 57.736 56.100 -0.019 0.000 0.960 202 R CB -0.437 29.826 30.300 -0.062 0.000 0.856 202 R HN 0.409 nan 8.270 nan 0.000 0.436 203 L N -0.708 120.285 121.223 -0.384 0.000 2.179 203 L HA 0.009 4.349 4.340 0.000 0.000 0.208 203 L C 2.510 179.014 176.870 -0.610 0.000 1.096 203 L CA 1.010 55.428 54.840 -0.703 0.000 0.779 203 L CB -0.638 40.533 42.059 -1.480 0.000 0.922 203 L HN 0.370 nan 8.230 nan 0.000 0.443 204 G N 0.542 109.088 108.800 -0.423 0.000 2.421 204 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 204 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 204 G C 1.573 176.468 174.900 -0.007 0.000 1.171 204 G CA 0.686 45.788 45.100 0.004 0.000 0.775 204 G HN 0.208 nan 8.290 nan 0.000 0.543 205 L N -0.707 120.501 121.223 -0.026 0.000 2.046 205 L HA 0.023 4.363 4.340 0.000 0.000 0.208 205 L C 2.563 179.382 176.870 -0.085 0.000 1.077 205 L CA 1.610 56.420 54.840 -0.049 0.000 0.747 205 L CB -0.601 41.436 42.059 -0.038 0.000 0.896 205 L HN 0.285 nan 8.230 nan 0.000 0.432 206 Y N -0.508 119.772 120.300 -0.034 0.000 2.314 206 Y HA -0.138 4.412 4.550 0.000 0.000 0.293 206 Y C 2.534 178.473 175.900 0.064 0.000 1.129 206 Y CA 1.637 59.775 58.100 0.063 0.000 1.201 206 Y CB -0.826 37.651 38.460 0.028 0.000 0.999 206 Y HN 0.173 nan 8.280 nan 0.000 0.541 207 T N 0.408 115.024 114.554 0.103 0.000 2.708 207 T HA -0.295 4.055 4.350 0.000 0.000 0.266 207 T C 2.044 176.731 174.700 -0.022 0.000 1.037 207 T CA 1.742 63.866 62.100 0.040 0.000 1.146 207 T CB -0.416 68.524 68.868 0.120 0.000 0.865 207 T HN 0.362 nan 8.240 nan 0.000 0.435 208 M N 0.753 120.347 119.600 -0.010 0.000 2.108 208 M HA -0.161 4.319 4.480 0.000 0.000 0.261 208 M C 2.086 178.348 176.300 -0.063 0.000 1.066 208 M CA 1.776 57.056 55.300 -0.034 0.000 1.107 208 M CB -0.168 32.415 32.600 -0.027 0.000 1.356 208 M HN 0.103 nan 8.290 nan 0.000 0.406 209 K N -0.334 120.025 120.400 -0.068 0.000 2.097 209 K HA -0.070 4.250 4.320 0.000 0.000 0.205 209 K C 1.976 178.501 176.600 -0.125 0.000 1.050 209 K CA 1.268 57.529 56.287 -0.044 0.000 0.938 209 K CB -0.477 32.011 32.500 -0.019 0.000 0.718 209 K HN 0.579 nan 8.250 nan 0.000 0.442 210 G N 1.489 110.090 108.800 -0.332 0.000 2.418 210 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 210 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 210 G C 1.495 176.175 174.900 -0.368 0.000 1.158 210 G CA 0.535 45.196 45.100 -0.732 0.000 0.771 210 G HN 0.081 nan 8.290 nan 0.000 0.545 211 L N -0.283 120.809 121.223 -0.218 0.000 2.027 211 L HA -0.090 4.250 4.340 0.000 0.000 0.206 211 L C 3.159 179.965 176.870 -0.107 0.000 1.074 211 L CA 1.181 55.936 54.840 -0.142 0.000 0.745 211 L CB -0.413 41.588 42.059 -0.097 0.000 0.898 211 L HN 0.246 nan 8.230 nan 0.000 0.433 212 Q N -0.617 119.130 119.800 -0.087 0.000 2.167 212 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 212 Q C 2.211 178.182 176.000 -0.049 0.000 0.970 212 Q CA 0.994 56.765 55.803 -0.053 0.000 0.855 212 Q CB -0.114 28.604 28.738 -0.034 0.000 0.911 212 Q HN 0.183 nan 8.270 nan 0.000 0.438 213 R N 0.809 121.268 120.500 -0.068 0.000 2.193 213 R HA -0.104 4.236 4.340 0.000 0.000 0.229 213 R C 1.241 177.514 176.300 -0.044 0.000 1.110 213 R CA 1.240 57.315 56.100 -0.041 0.000 0.988 213 R CB 0.115 30.392 30.300 -0.038 0.000 0.871 213 R HN 0.155 nan 8.270 nan 0.000 0.458 214 Q N 0.813 120.573 119.800 -0.068 0.000 2.246 214 Q HA 0.110 4.450 4.340 0.000 0.000 0.202 214 Q C -0.542 175.436 176.000 -0.037 0.000 0.883 214 Q CA 0.218 55.991 55.803 -0.051 0.000 0.952 214 Q CB 0.388 29.085 28.738 -0.068 0.000 1.078 214 Q HN 0.301 nan 8.270 nan 0.000 0.493 215 D N 0.345 120.725 120.400 -0.033 0.000 2.800 215 D HA -0.172 4.468 4.640 0.000 0.000 0.232 215 D C -0.422 175.860 176.300 -0.030 0.000 1.137 215 D CA 0.547 54.533 54.000 -0.024 0.000 0.718 215 D CB -0.890 39.902 40.800 -0.013 0.000 1.084 215 D HN 0.253 nan 8.370 nan 0.000 0.432 216 I N 0.454 120.999 120.570 -0.042 0.000 2.354 216 I HA 0.448 4.618 4.170 0.000 0.000 0.292 216 I C 1.086 177.178 176.117 -0.042 0.000 0.989 216 I CA -1.133 60.137 61.300 -0.051 0.000 1.188 216 I CB 1.261 39.221 38.000 -0.067 0.000 1.342 216 I HN 0.014 nan 8.210 nan 0.000 0.457 217 A N 4.987 127.785 122.820 -0.037 0.000 2.520 217 A HA 0.317 4.637 4.320 0.000 0.000 0.245 217 A C 0.433 178.013 177.584 -0.006 0.000 1.072 217 A CA 0.132 52.163 52.037 -0.011 0.000 0.761 217 A CB 0.165 19.165 19.000 0.001 0.000 1.004 217 A HN 0.719 nan 8.150 nan 0.000 0.499 218 S N 1.421 117.135 115.700 0.023 0.000 2.472 218 S HA 0.688 5.158 4.470 0.000 0.000 0.303 218 S C -0.283 174.368 174.600 0.085 0.000 1.099 218 S CA 0.019 58.241 58.200 0.036 0.000 1.077 218 S CB 1.088 64.293 63.200 0.009 0.000 1.031 218 S HN 1.685 nan 8.310 nan 0.000 0.487 219 A N 5.303 128.200 122.820 0.127 0.000 2.303 219 A HA 0.658 4.978 4.320 0.000 0.000 0.320 219 A C -0.392 177.221 177.584 0.049 0.000 1.192 219 A CA -0.750 51.360 52.037 0.121 0.000 0.821 219 A CB 0.428 19.560 19.000 0.220 0.000 1.188 219 A HN 0.884 nan 8.150 nan 0.000 0.492 220 L N 2.396 123.629 121.223 0.017 0.000 2.416 220 L HA 0.327 4.667 4.340 0.000 0.000 0.272 220 L C 0.201 177.121 176.870 0.084 0.000 1.161 220 L CA 0.259 55.119 54.840 0.033 0.000 0.845 220 L CB 0.447 42.559 42.059 0.089 0.000 1.119 220 L HN 0.685 nan 8.230 nan 0.000 0.464 221 K N 2.150 122.556 120.400 0.011 0.000 2.469 221 K HA 0.588 4.908 4.320 0.000 0.000 0.254 221 K C -1.484 175.146 176.600 0.051 0.000 0.939 221 K CA -1.072 55.115 56.287 -0.167 0.000 0.812 221 K CB 2.175 34.185 32.500 -0.817 0.000 1.301 221 K HN 0.440 nan 8.250 nan 0.000 0.433 222 H N 0.891 120.216 119.070 0.425 0.000 2.708 222 H HA 0.249 4.805 4.556 0.000 0.000 0.320 222 H C -1.322 174.157 175.328 0.252 0.000 0.991 222 H CA -0.565 55.654 56.048 0.286 0.000 1.243 222 H CB 0.699 30.589 29.762 0.213 0.000 1.446 222 H HN 0.432 nan 8.280 nan 0.000 0.502 223 F N 6.134 126.031 119.950 -0.088 0.000 2.443 223 F HA 0.252 4.779 4.527 0.000 0.000 0.353 223 F C -1.728 173.871 175.800 -0.335 0.000 1.101 223 F CA -2.255 55.368 58.000 -0.628 0.000 1.226 223 F CB 1.230 39.754 39.000 -0.793 0.000 1.140 223 F HN 0.429 nan 8.300 nan 0.000 0.557 224 P HA 0.270 nan 4.420 nan 0.000 0.259 224 P C -0.678 176.214 177.300 -0.680 0.000 1.530 224 P CA 0.175 62.178 63.100 -1.829 0.000 1.022 224 P CB 0.341 30.969 31.700 -1.787 0.000 1.514 225 G N 0.563 109.313 108.800 -0.083 0.000 2.952 225 G HA2 -0.115 3.845 3.960 0.000 0.000 0.431 225 G HA3 -0.115 3.845 3.960 0.000 0.000 0.431 225 G C -0.488 174.672 174.900 0.434 0.000 1.325 225 G CA -0.601 44.711 45.100 0.354 0.000 1.146 225 G HN 0.175 nan 8.290 nan 0.000 0.581 226 H N 1.913 121.177 119.070 0.325 0.000 2.529 226 H HA 0.208 4.764 4.556 0.000 0.000 0.277 226 H C 2.133 177.567 175.328 0.175 0.000 1.004 226 H CA 1.136 57.320 56.048 0.226 0.000 1.167 226 H CB 0.355 30.206 29.762 0.148 0.000 1.445 226 H HN 0.679 nan 8.280 nan 0.000 0.554 227 G N -0.072 108.930 108.800 0.336 0.000 2.484 227 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 227 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 227 G C 1.315 176.334 174.900 0.197 0.000 1.130 227 G CA 0.682 45.927 45.100 0.240 0.000 0.784 227 G HN 0.359 nan 8.290 nan 0.000 0.543 228 D N 0.320 120.838 120.400 0.196 0.000 2.339 228 D HA 0.059 4.699 4.640 0.000 0.000 0.217 228 D C 1.321 177.680 176.300 0.098 0.000 1.050 228 D CA 0.161 54.254 54.000 0.155 0.000 0.856 228 D CB -0.072 40.859 40.800 0.218 0.000 0.922 228 D HN 0.253 nan 8.370 nan 0.000 0.518 229 T N -1.300 113.327 114.554 0.121 0.000 2.897 229 T HA 0.175 4.525 4.350 0.000 0.000 0.294 229 T C 0.659 175.405 174.700 0.077 0.000 1.004 229 T CA -0.562 61.583 62.100 0.075 0.000 1.106 229 T CB 1.486 70.436 68.868 0.136 0.000 0.949 229 T HN 0.033 nan 8.240 nan 0.000 0.520 230 D N 0.787 121.208 120.400 0.035 0.000 2.363 230 D HA 0.155 4.795 4.640 0.000 0.000 0.214 230 D C 0.074 176.406 176.300 0.053 0.000 1.093 230 D CA -0.304 53.716 54.000 0.033 0.000 0.837 230 D CB -0.069 40.732 40.800 0.001 0.000 0.948 230 D HN 0.384 nan 8.370 nan 0.000 0.507 231 V N 0.811 120.773 119.914 0.080 0.000 2.555 231 V HA 0.254 4.374 4.120 0.000 0.000 0.302 231 V C -0.594 175.614 176.094 0.191 0.000 1.038 231 V CA -1.052 61.314 62.300 0.111 0.000 0.887 231 V CB 2.039 33.910 31.823 0.079 0.000 0.991 231 V HN -0.004 nan 8.190 nan 0.000 0.434 232 D N 2.440 122.974 120.400 0.224 0.000 2.295 232 D HA 0.145 4.785 4.640 0.000 0.000 0.248 232 D C 1.268 177.732 176.300 0.274 0.000 1.154 232 D CA 0.061 54.230 54.000 0.282 0.000 0.857 232 D CB 1.799 42.825 40.800 0.377 0.000 1.117 232 D HN 0.586 nan 8.370 nan 0.000 0.468 233 S N 2.914 118.758 115.700 0.239 0.000 2.507 233 S HA -0.177 4.293 4.470 0.000 0.000 0.235 233 S C 1.297 175.899 174.600 0.003 0.000 0.988 233 S CA 0.690 58.981 58.200 0.152 0.000 0.944 233 S CB -0.492 62.840 63.200 0.221 0.000 0.762 233 S HN 0.601 nan 8.310 nan 0.000 0.526 234 H N -0.471 118.581 119.070 -0.031 0.000 2.495 234 H HA 0.120 4.676 4.556 0.000 0.000 0.287 234 H C 0.870 175.915 175.328 -0.472 0.000 1.033 234 H CA 1.588 57.460 56.048 -0.293 0.000 1.307 234 H CB -0.124 29.316 29.762 -0.536 0.000 1.401 234 H HN 0.540 nan 8.280 nan 0.000 0.555 235 Y N -1.376 119.029 120.300 0.176 0.000 2.430 235 Y HA 0.419 4.969 4.550 0.000 0.000 0.254 235 Y C 1.257 177.208 175.900 0.085 0.000 1.088 235 Y CA 0.287 58.454 58.100 0.111 0.000 1.267 235 Y CB 1.322 39.839 38.460 0.096 0.000 1.204 235 Y HN 0.146 nan 8.280 nan 0.000 0.515 236 G N -0.397 108.534 108.800 0.218 0.000 2.559 236 G HA2 0.424 4.384 3.960 0.000 0.000 0.291 236 G HA3 0.424 4.384 3.960 0.000 0.000 0.291 236 G C -2.341 172.658 174.900 0.164 0.000 1.424 236 G CA -0.918 44.290 45.100 0.181 0.000 0.786 236 G HN -0.139 nan 8.290 nan 0.000 0.485 237 L N 1.778 123.102 121.223 0.168 0.000 2.261 237 L HA 0.618 4.958 4.340 0.000 0.000 0.289 237 L C -2.102 174.781 176.870 0.022 0.000 1.059 237 L CA -2.179 52.721 54.840 0.100 0.000 0.816 237 L CB 0.701 42.795 42.059 0.058 0.000 1.191 237 L HN 0.220 nan 8.230 nan 0.000 0.431 238 P HA 0.367 nan 4.420 nan 0.000 0.281 238 P C -1.484 175.707 177.300 -0.183 0.000 1.249 238 P CA -0.573 62.476 63.100 -0.085 0.000 0.810 238 P CB 1.171 32.811 31.700 -0.099 0.000 1.008 239 L N 2.617 123.720 121.223 -0.200 0.000 2.341 239 L HA 0.554 4.894 4.340 0.000 0.000 0.278 239 L C -1.324 175.336 176.870 -0.350 0.000 1.005 239 L CA -0.548 54.130 54.840 -0.270 0.000 0.818 239 L CB 1.842 43.791 42.059 -0.185 0.000 1.259 239 L HN 0.049 nan 8.230 nan 0.000 0.418 240 V N 4.575 124.175 119.914 -0.523 0.000 2.407 240 V HA 0.396 4.516 4.120 0.000 0.000 0.291 240 V C 0.495 176.349 176.094 -0.400 0.000 1.018 240 V CA -0.171 61.838 62.300 -0.485 0.000 0.842 240 V CB 1.365 32.832 31.823 -0.594 0.000 0.996 240 V HN 0.928 nan 8.190 nan 0.000 0.426 241 S N 2.381 117.833 115.700 -0.413 0.000 2.540 241 S HA 0.186 4.656 4.470 0.000 0.000 0.218 241 S C 0.639 175.095 174.600 -0.240 0.000 0.977 241 S CA -0.285 57.739 58.200 -0.294 0.000 0.918 241 S CB -0.198 62.851 63.200 -0.251 0.000 0.806 241 S HN 0.791 nan 8.310 nan 0.000 0.496 242 H N 1.734 120.754 119.070 -0.084 0.000 2.852 242 H HA 0.194 4.750 4.556 0.000 0.000 0.362 242 H C 1.164 176.428 175.328 -0.106 0.000 1.122 242 H CA 0.476 56.481 56.048 -0.072 0.000 1.419 242 H CB -0.007 29.727 29.762 -0.046 0.000 1.401 242 H HN 0.293 nan 8.280 nan 0.000 0.609 243 G N 0.784 109.616 108.800 0.054 0.000 2.634 243 G HA2 -0.028 3.932 3.960 0.000 0.000 0.255 243 G HA3 -0.028 3.932 3.960 0.000 0.000 0.255 243 G C 0.831 175.689 174.900 -0.070 0.000 1.205 243 G CA -0.445 44.641 45.100 -0.023 0.000 0.884 243 G HN 0.668 nan 8.290 nan 0.000 0.549 244 Q N -0.686 119.070 119.800 -0.072 0.000 2.124 244 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 244 Q C 2.372 178.397 176.000 0.042 0.000 0.977 244 Q CA 1.601 57.385 55.803 -0.032 0.000 0.850 244 Q CB 0.022 28.814 28.738 0.089 0.000 0.901 244 Q HN 0.754 nan 8.270 nan 0.000 0.429 245 E N 0.349 120.569 120.200 0.033 0.000 2.051 245 E HA -0.228 4.122 4.350 0.000 0.000 0.192 245 E C 2.027 178.645 176.600 0.029 0.000 0.991 245 E CA 1.110 57.535 56.400 0.041 0.000 0.799 245 E CB -0.054 29.662 29.700 0.028 0.000 0.748 245 E HN 0.098 nan 8.360 nan 0.000 0.449 246 R N 1.508 122.009 120.500 0.001 0.000 2.081 246 R HA -0.115 4.225 4.340 0.000 0.000 0.235 246 R C 2.084 178.381 176.300 -0.005 0.000 1.131 246 R CA 1.330 57.410 56.100 -0.034 0.000 0.960 246 R CB -0.774 29.466 30.300 -0.101 0.000 0.856 246 R HN 0.147 nan 8.270 nan 0.000 0.436 247 L N 0.374 121.603 121.223 0.009 0.000 2.083 247 L HA -0.091 4.249 4.340 0.000 0.000 0.209 247 L C 2.930 179.889 176.870 0.148 0.000 1.083 247 L CA 1.711 56.582 54.840 0.053 0.000 0.752 247 L CB -0.561 41.431 42.059 -0.111 0.000 0.899 247 L HN 0.278 nan 8.230 nan 0.000 0.433 248 R N 0.197 120.795 120.500 0.163 0.000 2.092 248 R HA -0.140 4.200 4.340 0.000 0.000 0.231 248 R C 1.995 178.395 176.300 0.166 0.000 1.119 248 R CA 1.206 57.415 56.100 0.182 0.000 0.970 248 R CB 0.015 30.413 30.300 0.162 0.000 0.864 248 R HN 0.321 nan 8.270 nan 0.000 0.440 249 E N -0.038 120.228 120.200 0.110 0.000 2.208 249 E HA -0.062 4.288 4.350 0.000 0.000 0.193 249 E C 1.777 178.412 176.600 0.058 0.000 0.988 249 E CA 0.844 57.291 56.400 0.077 0.000 0.828 249 E CB 0.285 29.997 29.700 0.019 0.000 0.763 249 E HN 0.198 nan 8.360 nan 0.000 0.478 250 V N -0.033 119.927 119.914 0.076 0.000 3.430 250 V HA -0.027 4.093 4.120 0.000 0.000 0.211 250 V C 1.830 178.022 176.094 0.164 0.000 1.173 250 V CA 0.315 62.656 62.300 0.069 0.000 1.310 250 V CB -0.442 31.386 31.823 0.009 0.000 1.361 250 V HN -0.041 nan 8.190 nan 0.000 0.512 251 E N 1.013 121.313 120.200 0.166 0.000 2.086 251 E HA -0.197 4.153 4.350 0.000 0.000 0.200 251 E C 1.994 178.790 176.600 0.326 0.000 1.012 251 E CA 1.703 58.242 56.400 0.231 0.000 0.812 251 E CB -0.374 29.439 29.700 0.189 0.000 0.743 251 E HN 0.459 nan 8.360 nan 0.000 0.453 252 L N -0.589 120.800 121.223 0.276 0.000 2.313 252 L HA -0.073 4.267 4.340 0.000 0.000 0.214 252 L C 2.070 179.164 176.870 0.373 0.000 1.119 252 L CA 0.472 55.509 54.840 0.328 0.000 0.809 252 L CB -0.342 41.843 42.059 0.211 0.000 0.933 252 L HN 0.215 nan 8.230 nan 0.000 0.449 253 Y N 2.469 122.877 120.300 0.180 0.000 2.081 253 Y HA -0.198 4.352 4.550 0.000 0.000 0.280 253 Y C -0.312 175.643 175.900 0.092 0.000 1.163 253 Y CA 2.094 60.264 58.100 0.118 0.000 1.135 253 Y CB -1.241 37.265 38.460 0.077 0.000 0.970 253 Y HN 0.116 nan 8.280 nan 0.000 0.498 254 P HA -0.148 nan 4.420 nan 0.000 0.221 254 P C 1.363 178.575 177.300 -0.146 0.000 1.150 254 P CA 1.585 64.650 63.100 -0.059 0.000 0.800 254 P CB -0.399 31.254 31.700 -0.078 0.000 0.787 255 F N 0.535 120.515 119.950 0.050 0.000 2.102 255 F HA -0.166 4.361 4.527 0.000 0.000 0.298 255 F C 2.912 178.691 175.800 -0.036 0.000 1.105 255 F CA 1.400 59.421 58.000 0.034 0.000 1.239 255 F CB -1.170 37.938 39.000 0.180 0.000 0.991 255 F HN -0.063 nan 8.300 nan 0.000 0.474 256 Q N 0.883 120.772 119.800 0.147 0.000 2.084 256 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 256 Q C 2.031 177.995 176.000 -0.060 0.000 0.978 256 Q CA 1.592 57.413 55.803 0.029 0.000 0.844 256 Q CB -0.127 28.610 28.738 -0.002 0.000 0.898 256 Q HN 0.032 nan 8.270 nan 0.000 0.426 257 K N -0.244 120.060 120.400 -0.161 0.000 2.057 257 K HA -0.027 4.293 4.320 0.000 0.000 0.207 257 K C 1.931 178.477 176.600 -0.090 0.000 1.049 257 K CA 1.309 57.494 56.287 -0.171 0.000 0.931 257 K CB -0.561 31.783 32.500 -0.259 0.000 0.714 257 K HN 0.306 nan 8.250 nan 0.000 0.440 258 A N 0.964 123.740 122.820 -0.073 0.000 1.970 258 A HA -0.017 4.303 4.320 0.000 0.000 0.216 258 A C 2.268 179.842 177.584 -0.015 0.000 1.170 258 A CA 0.698 52.705 52.037 -0.051 0.000 0.645 258 A CB -0.406 18.557 19.000 -0.061 0.000 0.816 258 A HN 0.154 nan 8.150 nan 0.000 0.447 259 I N 0.154 120.725 120.570 0.001 0.000 2.179 259 I HA -0.253 3.917 4.170 0.000 0.000 0.242 259 I C 1.738 177.891 176.117 0.059 0.000 1.088 259 I CA 1.538 62.871 61.300 0.054 0.000 1.357 259 I CB -0.365 37.663 38.000 0.047 0.000 1.051 259 I HN 0.222 nan 8.210 nan 0.000 0.409 260 D N 0.995 121.405 120.400 0.017 0.000 2.182 260 D HA -0.137 4.503 4.640 0.000 0.000 0.201 260 D C 1.916 178.213 176.300 -0.005 0.000 0.986 260 D CA 1.403 55.405 54.000 0.003 0.000 0.847 260 D CB -0.134 40.655 40.800 -0.019 0.000 0.942 260 D HN 0.366 nan 8.370 nan 0.000 0.467 261 A N -0.597 122.214 122.820 -0.017 0.000 2.278 261 A HA 0.472 4.792 4.320 0.000 0.000 0.212 261 A C 1.459 179.034 177.584 -0.016 0.000 1.213 261 A CA 0.769 52.788 52.037 -0.030 0.000 0.840 261 A CB -0.104 18.860 19.000 -0.060 0.000 0.866 261 A HN 0.222 nan 8.150 nan 0.000 0.489 262 G N -1.577 107.233 108.800 0.016 0.000 2.173 262 G HA2 0.202 4.162 3.960 0.000 0.000 0.174 262 G HA3 0.202 4.162 3.960 0.000 0.000 0.174 262 G C 0.288 175.224 174.900 0.060 0.000 1.025 262 G CA -0.023 45.096 45.100 0.031 0.000 0.706 262 G HN 1.518 nan 8.290 nan 0.000 0.499 263 A N -0.025 122.850 122.820 0.092 0.000 2.565 263 A HA 0.461 4.781 4.320 0.000 0.000 0.237 263 A C 1.333 179.052 177.584 0.225 0.000 1.053 263 A CA 1.074 53.181 52.037 0.117 0.000 0.755 263 A CB 0.325 19.362 19.000 0.061 0.000 0.980 263 A HN 0.267 nan 8.150 nan 0.000 0.506 264 D N 1.194 121.692 120.400 0.162 0.000 2.162 264 D HA 0.061 4.701 4.640 0.000 0.000 0.203 264 D C 0.475 176.946 176.300 0.285 0.000 0.967 264 D CA 1.495 55.595 54.000 0.166 0.000 0.840 264 D CB 0.025 40.883 40.800 0.095 0.000 0.972 264 D HN 0.671 nan 8.370 nan 0.000 0.482 265 M N -0.249 119.518 119.600 0.278 0.000 2.520 265 M HA 0.386 4.866 4.480 0.000 0.000 0.283 265 M C -1.435 174.889 176.300 0.040 0.000 1.237 265 M CA -0.741 54.725 55.300 0.277 0.000 0.885 265 M CB 3.785 36.501 32.600 0.194 0.000 1.727 265 M HN -0.447 nan 8.290 nan 0.000 0.468 266 V N 2.229 122.095 119.914 -0.080 0.000 2.577 266 V HA 0.510 4.630 4.120 0.000 0.000 0.303 266 V C -0.720 175.298 176.094 -0.127 0.000 1.042 266 V CA -0.557 61.594 62.300 -0.249 0.000 0.872 266 V CB 2.105 33.515 31.823 -0.688 0.000 0.998 266 V HN 0.940 nan 8.190 nan 0.000 0.423 267 M N 4.485 124.024 119.600 -0.102 0.000 2.318 267 M HA 0.504 4.984 4.480 0.000 0.000 0.347 267 M C 0.571 176.859 176.300 -0.020 0.000 1.175 267 M CA -0.162 55.063 55.300 -0.125 0.000 1.075 267 M CB 1.699 34.154 32.600 -0.241 0.000 1.614 267 M HN 0.910 nan 8.290 nan 0.000 0.456 268 T N 1.893 116.439 114.554 -0.013 0.000 2.788 268 T HA 0.689 5.039 4.350 0.000 0.000 0.287 268 T C -0.176 174.557 174.700 0.055 0.000 1.007 268 T CA -0.829 61.301 62.100 0.049 0.000 1.005 268 T CB 1.016 69.910 68.868 0.043 0.000 1.012 268 T HN 0.776 nan 8.240 nan 0.000 0.530 269 A N 1.223 124.094 122.820 0.086 0.000 2.318 269 A HA 0.524 4.844 4.320 0.000 0.000 0.324 269 A C -0.045 177.568 177.584 0.050 0.000 1.170 269 A CA -0.888 51.187 52.037 0.063 0.000 0.810 269 A CB 0.347 19.446 19.000 0.166 0.000 1.198 269 A HN 0.948 nan 8.150 nan 0.000 0.484 270 H N 2.153 121.246 119.070 0.039 0.000 2.970 270 H HA 0.375 4.931 4.556 0.000 0.000 0.226 270 H C -0.638 174.665 175.328 -0.042 0.000 1.909 270 H CA 0.147 56.202 56.048 0.011 0.000 1.388 270 H CB -0.645 29.120 29.762 0.006 0.000 1.773 270 H HN 0.245 nan 8.280 nan 0.000 0.559 271 V N 1.820 121.774 119.914 0.067 0.000 2.841 271 V HA 0.160 4.281 4.120 0.000 0.000 0.310 271 V C -0.093 175.939 176.094 -0.103 0.000 1.090 271 V CA -1.072 61.147 62.300 -0.135 0.000 0.930 271 V CB 2.961 34.573 31.823 -0.353 0.000 1.014 271 V HN 0.449 nan 8.190 nan 0.000 0.425 272 Q N 3.022 122.671 119.800 -0.251 0.000 2.286 272 Q HA 0.541 4.881 4.340 0.000 0.000 0.257 272 Q C -1.508 174.234 176.000 -0.431 0.000 0.941 272 Q CA 0.119 55.823 55.803 -0.165 0.000 0.912 272 Q CB 1.145 29.804 28.738 -0.131 0.000 1.192 272 Q HN 0.619 nan 8.270 nan 0.000 0.410 273 F N 3.529 123.469 119.950 -0.015 0.000 2.660 273 F HA 0.260 4.787 4.527 0.000 0.000 0.352 273 F C -1.667 174.103 175.800 -0.050 0.000 1.257 273 F CA -1.939 56.024 58.000 -0.062 0.000 1.200 273 F CB 1.324 40.318 39.000 -0.011 0.000 1.473 273 F HN 0.486 nan 8.300 nan 0.000 0.561 274 P HA -0.226 nan 4.420 nan 0.000 0.219 274 P C 1.480 178.795 177.300 0.025 0.000 1.146 274 P CA 1.403 64.520 63.100 0.028 0.000 0.808 274 P CB 0.303 31.988 31.700 -0.025 0.000 0.779 275 A N -1.232 121.561 122.820 -0.044 0.000 2.015 275 A HA -0.125 4.195 4.320 0.000 0.000 0.219 275 A C 1.812 179.402 177.584 0.011 0.000 1.163 275 A CA 1.181 53.169 52.037 -0.083 0.000 0.646 275 A CB -1.271 17.604 19.000 -0.207 0.000 0.806 275 A HN 0.061 nan 8.150 nan 0.000 0.448 276 F N -0.792 119.206 119.950 0.080 0.000 2.374 276 F HA 0.247 4.774 4.527 0.000 0.000 0.291 276 F C 0.285 176.114 175.800 0.048 0.000 1.084 276 F CA -0.077 57.949 58.000 0.044 0.000 1.413 276 F CB 0.264 39.264 39.000 0.001 0.000 1.099 276 F HN 0.124 nan 8.300 nan 0.000 0.534 277 D N -0.302 120.251 120.400 0.256 0.000 2.591 277 D HA 0.124 4.764 4.640 0.000 0.000 0.222 277 D C -0.967 175.403 176.300 0.116 0.000 1.360 277 D CA -0.207 53.891 54.000 0.163 0.000 0.967 277 D CB 1.022 41.921 40.800 0.165 0.000 1.456 277 D HN 0.106 nan 8.370 nan 0.000 0.588 278 D N 1.293 121.735 120.400 0.069 0.000 2.388 278 D HA 0.064 4.704 4.640 0.000 0.000 0.221 278 D C -0.004 176.297 176.300 0.003 0.000 1.133 278 D CA -0.156 53.864 54.000 0.033 0.000 0.831 278 D CB -0.163 40.647 40.800 0.016 0.000 0.962 278 D HN 0.086 nan 8.370 nan 0.000 0.502 279 T N 1.164 115.721 114.554 0.005 0.000 2.934 279 T HA 0.296 4.646 4.350 0.000 0.000 0.306 279 T C 0.564 175.199 174.700 -0.109 0.000 1.042 279 T CA 0.329 62.384 62.100 -0.075 0.000 1.145 279 T CB 0.736 69.572 68.868 -0.054 0.000 0.982 279 T HN 0.431 nan 8.240 nan 0.000 0.544 280 T N 0.846 115.264 114.554 -0.226 0.000 2.932 280 T HA 0.720 5.070 4.350 0.000 0.000 0.289 280 T C -1.192 173.241 174.700 -0.446 0.000 1.039 280 T CA -0.841 61.147 62.100 -0.186 0.000 1.024 280 T CB 1.047 69.861 68.868 -0.091 0.000 1.090 280 T HN 0.457 nan 8.240 nan 0.000 0.496 281 Y N -0.399 119.942 120.300 0.068 0.000 2.576 281 Y HA 0.531 5.081 4.550 0.000 0.000 0.346 281 Y C 0.106 175.996 175.900 -0.016 0.000 1.018 281 Y CA -1.464 56.679 58.100 0.072 0.000 1.050 281 Y CB 1.765 40.358 38.460 0.222 0.000 1.280 281 Y HN 0.408 nan 8.280 nan 0.000 0.474 282 K N 1.398 121.876 120.400 0.129 0.000 2.349 282 K HA 0.161 4.481 4.320 0.000 0.000 0.289 282 K C 0.071 176.643 176.600 -0.048 0.000 1.064 282 K CA -0.156 56.148 56.287 0.029 0.000 0.947 282 K CB 1.314 33.833 32.500 0.031 0.000 1.007 282 K HN 0.644 nan 8.250 nan 0.000 0.478 283 S N 2.118 117.772 115.700 -0.077 0.000 2.549 283 S HA 0.001 4.471 4.470 0.000 0.000 0.283 283 S C 1.276 175.824 174.600 -0.086 0.000 1.320 283 S CA -0.239 57.896 58.200 -0.109 0.000 1.058 283 S CB 0.577 63.815 63.200 0.062 0.000 0.882 283 S HN 0.650 nan 8.310 nan 0.000 0.498 284 K N 3.319 123.631 120.400 -0.146 0.000 2.283 284 K HA -0.088 4.232 4.320 0.000 0.000 0.202 284 K C 1.717 178.268 176.600 -0.082 0.000 1.048 284 K CA 1.048 57.272 56.287 -0.105 0.000 0.948 284 K CB -0.190 32.235 32.500 -0.126 0.000 0.742 284 K HN 0.652 nan 8.250 nan 0.000 0.458 285 L N 1.613 122.783 121.223 -0.088 0.000 2.023 285 L HA -0.116 4.224 4.340 0.000 0.000 0.205 285 L C 0.797 177.645 176.870 -0.037 0.000 1.073 285 L CA 2.220 57.008 54.840 -0.088 0.000 0.745 285 L CB -0.040 41.932 42.059 -0.145 0.000 0.900 285 L HN 0.428 nan 8.230 nan 0.000 0.435 286 D N -3.155 117.240 120.400 -0.008 0.000 2.538 286 D HA 0.241 4.881 4.640 0.000 0.000 0.241 286 D C 1.292 177.589 176.300 -0.004 0.000 1.297 286 D CA 0.463 54.461 54.000 -0.003 0.000 0.804 286 D CB -0.069 40.736 40.800 0.008 0.000 1.122 286 D HN 0.350 nan 8.370 nan 0.000 0.519 287 G N 0.703 109.498 108.800 -0.008 0.000 2.184 287 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 287 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 287 G C 0.496 175.391 174.900 -0.008 0.000 0.975 287 G CA 0.610 45.704 45.100 -0.010 0.000 0.642 287 G HN 0.969 nan 8.290 nan 0.000 0.536 288 S N -0.014 115.683 115.700 -0.006 0.000 2.603 288 S HA 0.513 4.983 4.470 0.000 0.000 0.268 288 S C -0.183 174.405 174.600 -0.020 0.000 1.317 288 S CA -0.309 57.885 58.200 -0.011 0.000 1.012 288 S CB 1.575 64.769 63.200 -0.009 0.000 0.926 288 S HN 0.135 nan 8.310 nan 0.000 0.539 289 D N 1.425 121.812 120.400 -0.021 0.000 2.371 289 D HA 0.366 5.006 4.640 0.000 0.000 0.256 289 D C 0.091 176.370 176.300 -0.036 0.000 1.193 289 D CA 0.130 54.116 54.000 -0.024 0.000 0.881 289 D CB 0.169 40.952 40.800 -0.028 0.000 1.143 289 D HN 0.644 nan 8.370 nan 0.000 0.473 290 I N -0.922 119.629 120.570 -0.032 0.000 2.569 290 I HA 0.417 4.587 4.170 0.000 0.000 0.296 290 I C -0.260 175.870 176.117 0.022 0.000 1.028 290 I CA -1.197 60.069 61.300 -0.055 0.000 1.082 290 I CB 1.398 39.288 38.000 -0.183 0.000 1.264 290 I HN -0.005 nan 8.210 nan 0.000 0.429 291 L N 4.919 126.146 121.223 0.006 0.000 2.483 291 L HA 0.153 4.493 4.340 0.000 0.000 0.276 291 L C 0.534 177.488 176.870 0.140 0.000 1.213 291 L CA -0.160 54.710 54.840 0.049 0.000 0.843 291 L CB 1.007 43.070 42.059 0.008 0.000 1.107 291 L HN 0.536 nan 8.230 nan 0.000 0.487 292 V N 5.425 125.466 119.914 0.212 0.000 2.655 292 V HA 0.128 4.248 4.120 0.000 0.000 0.300 292 V C -1.895 174.305 176.094 0.176 0.000 1.044 292 V CA -1.268 61.209 62.300 0.296 0.000 1.095 292 V CB 1.042 33.080 31.823 0.358 0.000 0.952 292 V HN 0.576 nan 8.190 nan 0.000 0.485 293 P HA 0.212 nan 4.420 nan 0.000 0.271 293 P C 0.305 177.682 177.300 0.130 0.000 1.218 293 P CA 0.203 63.371 63.100 0.113 0.000 0.780 293 P CB 0.909 32.655 31.700 0.077 0.000 0.901 294 A N 2.688 125.630 122.820 0.204 0.000 1.940 294 A HA -0.192 4.128 4.320 0.000 0.000 0.219 294 A C 1.991 179.645 177.584 0.117 0.000 1.176 294 A CA 2.363 54.516 52.037 0.193 0.000 0.631 294 A CB -2.008 17.125 19.000 0.221 0.000 0.814 294 A HN 0.545 nan 8.150 nan 0.000 0.446 295 T N 0.316 114.948 114.554 0.129 0.000 2.760 295 T HA -0.139 4.211 4.350 0.000 0.000 0.269 295 T C 1.280 175.983 174.700 0.005 0.000 1.047 295 T CA 1.609 63.769 62.100 0.099 0.000 1.139 295 T CB -0.336 68.668 68.868 0.226 0.000 0.855 295 T HN 0.431 nan 8.240 nan 0.000 0.471 296 L N 0.568 121.759 121.223 -0.054 0.000 2.769 296 L HA 0.319 4.659 4.340 0.000 0.000 0.240 296 L C 0.812 177.658 176.870 -0.040 0.000 1.163 296 L CA -0.250 54.504 54.840 -0.142 0.000 0.962 296 L CB 0.282 42.102 42.059 -0.399 0.000 1.258 296 L HN 0.038 nan 8.230 nan 0.000 0.513 297 S N 0.463 116.181 115.700 0.029 0.000 2.422 297 S HA 0.174 4.644 4.470 0.000 0.000 0.308 297 S C 0.984 175.613 174.600 0.048 0.000 1.097 297 S CA -0.594 57.650 58.200 0.074 0.000 1.099 297 S CB 1.441 64.705 63.200 0.107 0.000 0.976 297 S HN 0.269 nan 8.310 nan 0.000 0.471 298 K N 4.358 124.787 120.400 0.048 0.000 2.097 298 K HA -0.026 4.294 4.320 0.000 0.000 0.205 298 K C 1.712 178.324 176.600 0.020 0.000 1.050 298 K CA 1.224 57.528 56.287 0.028 0.000 0.938 298 K CB -0.048 32.471 32.500 0.033 0.000 0.718 298 K HN 0.614 nan 8.250 nan 0.000 0.442 299 K N 0.088 120.508 120.400 0.033 0.000 2.063 299 K HA -0.125 4.195 4.320 0.000 0.000 0.208 299 K C 1.987 178.572 176.600 -0.025 0.000 1.048 299 K CA 1.534 57.831 56.287 0.017 0.000 0.928 299 K CB -0.033 32.496 32.500 0.048 0.000 0.713 299 K HN 0.006 nan 8.250 nan 0.000 0.442 300 V N 1.073 120.980 119.914 -0.011 0.000 2.346 300 V HA -0.185 3.935 4.120 0.000 0.000 0.244 300 V C 2.207 178.301 176.094 0.000 0.000 1.037 300 V CA 1.373 63.636 62.300 -0.060 0.000 1.029 300 V CB -0.227 31.583 31.823 -0.022 0.000 0.663 300 V HN 0.309 nan 8.190 nan 0.000 0.454 301 M N -0.801 118.805 119.600 0.009 0.000 2.287 301 M HA -0.000 4.480 4.480 0.000 0.000 0.266 301 M C 2.073 178.349 176.300 -0.040 0.000 1.079 301 M CA 1.450 56.741 55.300 -0.015 0.000 1.146 301 M CB -1.212 31.387 32.600 -0.002 0.000 1.374 301 M HN 0.345 nan 8.290 nan 0.000 0.435 302 T N -0.099 114.439 114.554 -0.027 0.000 2.988 302 T HA 0.133 4.483 4.350 0.000 0.000 0.240 302 T C 1.848 176.526 174.700 -0.036 0.000 1.014 302 T CA 1.115 63.197 62.100 -0.030 0.000 1.155 302 T CB -0.489 68.368 68.868 -0.018 0.000 0.872 302 T HN 0.461 nan 8.240 nan 0.000 0.440 303 G N 1.527 110.307 108.800 -0.033 0.000 2.446 303 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 303 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 303 G C 1.508 176.371 174.900 -0.062 0.000 1.168 303 G CA 0.994 46.071 45.100 -0.039 0.000 0.771 303 G HN 0.358 nan 8.290 nan 0.000 0.551 304 L N -0.612 120.553 121.223 -0.097 0.000 2.121 304 L HA 0.363 4.703 4.340 0.000 0.000 0.200 304 L C 2.450 179.271 176.870 -0.082 0.000 1.077 304 L CA 1.094 55.856 54.840 -0.130 0.000 0.766 304 L CB -0.657 41.224 42.059 -0.297 0.000 0.931 304 L HN 0.159 nan 8.230 nan 0.000 0.452 305 L N -0.283 120.872 121.223 -0.114 0.000 2.023 305 L HA -0.086 4.254 4.340 0.000 0.000 0.205 305 L C 2.721 179.524 176.870 -0.110 0.000 1.073 305 L CA 1.875 56.549 54.840 -0.277 0.000 0.745 305 L CB -0.754 40.939 42.059 -0.611 0.000 0.900 305 L HN 0.306 nan 8.230 nan 0.000 0.435 306 R N -0.920 119.540 120.500 -0.066 0.000 2.062 306 R HA -0.061 4.279 4.340 0.000 0.000 0.229 306 R C 2.258 178.537 176.300 -0.036 0.000 1.128 306 R CA 1.831 57.909 56.100 -0.037 0.000 0.960 306 R CB -0.214 30.058 30.300 -0.048 0.000 0.855 306 R HN 0.564 nan 8.270 nan 0.000 0.432 307 Q N -0.695 119.082 119.800 -0.037 0.000 2.063 307 Q HA 0.024 4.364 4.340 0.000 0.000 0.194 307 Q C 1.985 177.972 176.000 -0.022 0.000 0.974 307 Q CA 0.770 56.555 55.803 -0.029 0.000 0.827 307 Q CB -0.028 28.694 28.738 -0.026 0.000 0.902 307 Q HN 0.209 nan 8.270 nan 0.000 0.462 308 E N 0.682 120.867 120.200 -0.026 0.000 2.051 308 E HA -0.142 4.208 4.350 0.000 0.000 0.192 308 E C 1.833 178.430 176.600 -0.005 0.000 0.991 308 E CA 1.298 57.689 56.400 -0.016 0.000 0.799 308 E CB -0.015 29.671 29.700 -0.025 0.000 0.748 308 E HN 0.396 nan 8.360 nan 0.000 0.449 309 M N -1.080 118.515 119.600 -0.008 0.000 2.502 309 M HA 0.129 4.609 4.480 0.000 0.000 0.243 309 M C 1.038 177.352 176.300 0.023 0.000 1.130 309 M CA 0.618 55.923 55.300 0.009 0.000 1.055 309 M CB 0.650 33.250 32.600 0.001 0.000 1.457 309 M HN 0.186 nan 8.290 nan 0.000 0.488 310 G N 1.723 110.532 108.800 0.015 0.000 2.160 310 G HA2 -0.293 3.668 3.960 0.000 0.000 0.251 310 G HA3 -0.293 3.668 3.960 0.000 0.000 0.251 310 G C -0.193 174.733 174.900 0.043 0.000 1.008 310 G CA -0.308 44.800 45.100 0.013 0.000 0.724 310 G HN 0.473 nan 8.290 nan 0.000 0.514 311 F N 1.323 121.207 119.950 -0.111 0.000 2.444 311 F HA 0.504 5.031 4.527 0.000 0.000 0.360 311 F C 0.862 176.600 175.800 -0.105 0.000 1.106 311 F CA -0.833 57.095 58.000 -0.120 0.000 1.170 311 F CB 0.317 39.203 39.000 -0.191 0.000 1.113 311 F HN 0.065 nan 8.300 nan 0.000 0.521 312 N N 3.000 121.296 118.700 -0.672 0.000 2.203 312 N HA 0.198 4.938 4.740 0.000 0.000 0.207 312 N C 0.801 175.838 175.510 -0.787 0.000 1.130 312 N CA -0.195 52.506 53.050 -0.582 0.000 0.861 312 N CB 0.542 38.853 38.487 -0.292 0.000 1.005 312 N HN 0.698 nan 8.380 nan 0.000 0.507 313 G N 0.065 107.918 108.800 -1.578 0.000 2.508 313 G HA2 0.324 4.284 3.960 0.000 0.000 0.278 313 G HA3 0.324 4.284 3.960 0.000 0.000 0.278 313 G C -0.266 174.285 174.900 -0.582 0.000 1.389 313 G CA -0.381 44.155 45.100 -0.941 0.000 1.050 313 G HN -0.045 nan 8.290 nan 0.000 0.522 314 V N 0.647 120.531 119.914 -0.050 0.000 2.455 314 V HA 0.212 4.332 4.120 0.000 0.000 0.273 314 V C 0.240 176.479 176.094 0.242 0.000 1.045 314 V CA 0.003 62.346 62.300 0.071 0.000 0.976 314 V CB 0.777 32.648 31.823 0.080 0.000 0.993 314 V HN 0.351 nan 8.190 nan 0.000 0.475 315 I N 5.713 126.383 120.570 0.168 0.000 2.331 315 I HA 0.414 4.584 4.170 0.000 0.000 0.292 315 I C -0.186 175.957 176.117 0.043 0.000 0.998 315 I CA -0.235 61.140 61.300 0.124 0.000 1.267 315 I CB 1.620 39.666 38.000 0.076 0.000 1.386 315 I HN 0.382 nan 8.210 nan 0.000 0.476 316 V N 6.173 126.087 119.914 -0.001 0.000 2.628 316 V HA 0.463 4.583 4.120 0.000 0.000 0.306 316 V C 0.345 176.396 176.094 -0.072 0.000 1.045 316 V CA -0.339 61.937 62.300 -0.041 0.000 0.905 316 V CB 2.345 34.118 31.823 -0.083 0.000 0.997 316 V HN 0.892 nan 8.190 nan 0.000 0.436 317 T N 2.454 116.986 114.554 -0.038 0.000 2.900 317 T HA 0.194 4.544 4.350 0.000 0.000 0.307 317 T C 0.150 174.810 174.700 -0.067 0.000 1.065 317 T CA -0.315 61.784 62.100 -0.002 0.000 1.105 317 T CB 0.804 69.712 68.868 0.066 0.000 0.979 317 T HN 0.780 nan 8.240 nan 0.000 0.544 318 D N 0.817 121.149 120.400 -0.112 0.000 2.362 318 D HA 0.299 4.939 4.640 0.000 0.000 0.238 318 D C 0.427 176.769 176.300 0.069 0.000 1.212 318 D CA -0.002 53.885 54.000 -0.189 0.000 0.902 318 D CB 0.449 40.901 40.800 -0.580 0.000 1.180 318 D HN 0.962 nan 8.370 nan 0.000 0.445 319 A N 2.251 125.134 122.820 0.104 0.000 2.548 319 A HA 0.066 4.386 4.320 0.000 0.000 0.247 319 A C 1.371 179.093 177.584 0.230 0.000 1.067 319 A CA 0.085 52.221 52.037 0.164 0.000 0.757 319 A CB -0.160 18.939 19.000 0.165 0.000 0.996 319 A HN 0.649 nan 8.150 nan 0.000 0.504 320 L N 2.141 123.432 121.223 0.112 0.000 2.552 320 L HA -0.068 4.272 4.340 0.000 0.000 0.227 320 L C 1.947 178.802 176.870 -0.026 0.000 1.146 320 L CA 0.635 55.482 54.840 0.012 0.000 0.858 320 L CB -0.390 41.668 42.059 -0.002 0.000 0.969 320 L HN 0.940 nan 8.230 nan 0.000 0.451 321 N N -0.048 118.658 118.700 0.010 0.000 2.467 321 N HA -0.072 4.668 4.740 0.000 0.000 0.184 321 N C 0.624 176.120 175.510 -0.023 0.000 1.106 321 N CA 0.171 53.214 53.050 -0.012 0.000 0.892 321 N CB -0.120 38.362 38.487 -0.008 0.000 0.969 321 N HN 0.253 nan 8.380 nan 0.000 0.454 322 M N 0.924 120.518 119.600 -0.010 0.000 2.249 322 M HA 0.053 4.533 4.480 0.000 0.000 0.340 322 M C 1.378 177.648 176.300 -0.051 0.000 1.166 322 M CA 0.208 55.490 55.300 -0.031 0.000 1.115 322 M CB 0.865 33.472 32.600 0.012 0.000 1.606 322 M HN -0.047 nan 8.290 nan 0.000 0.448 323 K N 1.909 122.282 120.400 -0.044 0.000 2.280 323 K HA -0.120 4.200 4.320 0.000 0.000 0.202 323 K C 1.889 178.502 176.600 0.022 0.000 1.047 323 K CA 1.260 57.531 56.287 -0.027 0.000 0.942 323 K CB -0.216 32.280 32.500 -0.006 0.000 0.739 323 K HN 0.831 nan 8.250 nan 0.000 0.457 324 A N 1.356 124.214 122.820 0.063 0.000 1.986 324 A HA -0.185 4.135 4.320 0.000 0.000 0.220 324 A C 1.930 179.615 177.584 0.168 0.000 1.171 324 A CA 1.407 53.532 52.037 0.146 0.000 0.640 324 A CB -0.286 18.802 19.000 0.146 0.000 0.811 324 A HN 0.106 nan 8.150 nan 0.000 0.451 325 I N -1.306 119.246 120.570 -0.029 0.000 2.685 325 I HA 0.044 4.214 4.170 0.000 0.000 0.251 325 I C 2.809 179.000 176.117 0.124 0.000 1.102 325 I CA 1.193 62.505 61.300 0.020 0.000 1.442 325 I CB -1.645 36.171 38.000 -0.308 0.000 1.194 325 I HN 0.293 nan 8.210 nan 0.000 0.448 326 A N 0.497 123.313 122.820 -0.006 0.000 2.067 326 A HA -0.176 4.144 4.320 0.000 0.000 0.219 326 A C 1.778 179.315 177.584 -0.079 0.000 1.158 326 A CA 1.566 53.591 52.037 -0.020 0.000 0.661 326 A CB -0.546 18.430 19.000 -0.041 0.000 0.801 326 A HN 0.337 nan 8.150 nan 0.000 0.452 327 D N -1.286 119.009 120.400 -0.176 0.000 2.269 327 D HA -0.050 4.590 4.640 0.000 0.000 0.208 327 D C 1.356 177.350 176.300 -0.511 0.000 0.963 327 D CA 0.973 54.747 54.000 -0.377 0.000 0.864 327 D CB -0.099 40.359 40.800 -0.570 0.000 0.936 327 D HN 0.599 nan 8.370 nan 0.000 0.505 328 H N -2.106 116.890 119.070 -0.123 0.000 2.855 328 H HA 0.219 4.775 4.556 0.000 0.000 0.259 328 H C -0.130 174.756 175.328 -0.738 0.000 0.972 328 H CA 0.162 55.969 56.048 -0.402 0.000 1.213 328 H CB 0.817 30.296 29.762 -0.471 0.000 1.451 328 H HN 0.040 nan 8.280 nan 0.000 0.484 329 F N 0.243 120.206 119.950 0.022 0.000 2.576 329 F HA 0.515 5.042 4.527 0.000 0.000 0.313 329 F C 1.044 176.818 175.800 -0.044 0.000 1.078 329 F CA -1.111 56.872 58.000 -0.028 0.000 0.921 329 F CB 1.424 40.381 39.000 -0.071 0.000 1.232 329 F HN -0.089 nan 8.300 nan 0.000 0.459 330 G N 0.591 109.468 108.800 0.129 0.000 2.636 330 G HA2 0.157 4.117 3.960 0.000 0.000 0.246 330 G HA3 0.157 4.117 3.960 0.000 0.000 0.246 330 G C 0.486 175.420 174.900 0.057 0.000 1.216 330 G CA -0.242 44.895 45.100 0.061 0.000 0.854 330 G HN 0.815 nan 8.290 nan 0.000 0.572 331 Q N -0.330 119.485 119.800 0.024 0.000 2.046 331 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 331 Q C 2.248 178.256 176.000 0.014 0.000 0.975 331 Q CA 1.950 57.760 55.803 0.012 0.000 0.836 331 Q CB -0.062 28.673 28.738 -0.004 0.000 0.896 331 Q HN 0.810 nan 8.270 nan 0.000 0.428 332 E N 0.334 120.545 120.200 0.018 0.000 2.072 332 E HA -0.230 4.120 4.350 0.000 0.000 0.191 332 E C 1.915 178.524 176.600 0.014 0.000 0.985 332 E CA 1.194 57.607 56.400 0.021 0.000 0.801 332 E CB -0.092 29.624 29.700 0.025 0.000 0.750 332 E HN 0.445 nan 8.360 nan 0.000 0.452 333 E N 0.953 121.166 120.200 0.022 0.000 2.085 333 E HA -0.234 4.116 4.350 0.000 0.000 0.194 333 E C 2.023 178.601 176.600 -0.036 0.000 0.994 333 E CA 1.120 57.529 56.400 0.016 0.000 0.801 333 E CB -0.079 29.660 29.700 0.065 0.000 0.743 333 E HN 0.224 nan 8.360 nan 0.000 0.453 334 A N 0.513 123.314 122.820 -0.033 0.000 1.933 334 A HA -0.113 4.207 4.320 0.000 0.000 0.218 334 A C 2.396 179.914 177.584 -0.109 0.000 1.175 334 A CA 1.419 53.382 52.037 -0.125 0.000 0.628 334 A CB -0.556 18.393 19.000 -0.085 0.000 0.814 334 A HN 0.234 nan 8.150 nan 0.000 0.444 335 V N -0.454 119.431 119.914 -0.048 0.000 2.307 335 V HA -0.205 3.915 4.120 0.000 0.000 0.245 335 V C 2.579 178.654 176.094 -0.031 0.000 1.045 335 V CA 1.903 64.187 62.300 -0.026 0.000 1.024 335 V CB -0.740 31.087 31.823 0.008 0.000 0.651 335 V HN 0.363 nan 8.190 nan 0.000 0.449 336 V N -0.375 119.523 119.914 -0.026 0.000 2.332 336 V HA -0.348 3.772 4.120 0.000 0.000 0.248 336 V C 2.377 178.443 176.094 -0.047 0.000 1.055 336 V CA 2.451 64.738 62.300 -0.022 0.000 1.038 336 V CB -0.621 31.198 31.823 -0.007 0.000 0.651 336 V HN 0.463 nan 8.190 nan 0.000 0.450 337 M N -0.288 119.255 119.600 -0.095 0.000 2.159 337 M HA -0.130 4.350 4.480 0.000 0.000 0.263 337 M C 2.354 178.583 176.300 -0.118 0.000 1.063 337 M CA 1.998 57.214 55.300 -0.141 0.000 1.110 337 M CB -0.547 31.877 32.600 -0.294 0.000 1.374 337 M HN 0.404 nan 8.290 nan 0.000 0.411 338 A N -0.167 122.586 122.820 -0.111 0.000 1.898 338 A HA -0.090 4.230 4.320 0.000 0.000 0.216 338 A C 2.222 179.785 177.584 -0.036 0.000 1.181 338 A CA 1.525 53.519 52.037 -0.071 0.000 0.620 338 A CB -0.911 18.057 19.000 -0.054 0.000 0.819 338 A HN 0.291 nan 8.150 nan 0.000 0.442 339 V N 0.151 120.048 119.914 -0.028 0.000 2.358 339 V HA -0.255 3.865 4.120 0.000 0.000 0.246 339 V C 2.400 178.487 176.094 -0.012 0.000 1.047 339 V CA 2.254 64.546 62.300 -0.013 0.000 1.035 339 V CB -0.685 31.136 31.823 -0.004 0.000 0.658 339 V HN 0.530 nan 8.190 nan 0.000 0.452 340 K N 0.360 120.751 120.400 -0.015 0.000 2.103 340 K HA -0.173 4.147 4.320 0.000 0.000 0.207 340 K C 2.175 178.773 176.600 -0.004 0.000 1.048 340 K CA 1.539 57.822 56.287 -0.006 0.000 0.930 340 K CB -0.382 32.116 32.500 -0.003 0.000 0.716 340 K HN 0.496 nan 8.250 nan 0.000 0.444 341 A N 0.001 122.814 122.820 -0.012 0.000 2.066 341 A HA 0.050 4.370 4.320 0.000 0.000 0.218 341 A C 1.530 179.111 177.584 -0.005 0.000 1.157 341 A CA 1.439 53.473 52.037 -0.004 0.000 0.670 341 A CB -0.180 18.813 19.000 -0.011 0.000 0.804 341 A HN 0.464 nan 8.150 nan 0.000 0.453 342 G N -1.685 107.109 108.800 -0.009 0.000 2.183 342 G HA2 -0.016 3.944 3.960 0.000 0.000 0.168 342 G HA3 -0.016 3.944 3.960 0.000 0.000 0.168 342 G C 0.356 175.250 174.900 -0.010 0.000 1.008 342 G CA 0.255 45.348 45.100 -0.012 0.000 0.677 342 G HN 1.639 nan 8.290 nan 0.000 0.498 343 V N -1.380 118.530 119.914 -0.007 0.000 2.924 343 V HA 0.582 4.702 4.120 0.000 0.000 0.305 343 V C 0.951 177.046 176.094 0.002 0.000 1.073 343 V CA 0.787 63.087 62.300 -0.000 0.000 1.098 343 V CB 1.357 33.181 31.823 0.002 0.000 1.000 343 V HN 0.092 nan 8.190 nan 0.000 0.484 344 D N 2.489 122.894 120.400 0.008 0.000 2.324 344 D HA 0.273 4.913 4.640 0.000 0.000 0.212 344 D C 0.469 176.780 176.300 0.018 0.000 0.984 344 D CA 1.084 55.089 54.000 0.008 0.000 0.885 344 D CB 0.728 41.532 40.800 0.005 0.000 0.996 344 D HN 0.578 nan 8.370 nan 0.000 0.505 345 I N 0.980 121.563 120.570 0.022 0.000 2.466 345 I HA 0.352 4.522 4.170 0.000 0.000 0.289 345 I C -0.643 175.485 176.117 0.019 0.000 1.026 345 I CA -0.994 60.323 61.300 0.028 0.000 1.078 345 I CB 2.298 40.324 38.000 0.043 0.000 1.249 345 I HN -0.223 nan 8.210 nan 0.000 0.429 346 A N 6.872 129.705 122.820 0.022 0.000 2.279 346 A HA 0.537 4.857 4.320 0.000 0.000 0.306 346 A C -0.714 176.881 177.584 0.019 0.000 1.300 346 A CA -0.345 51.704 52.037 0.020 0.000 0.925 346 A CB 0.375 19.388 19.000 0.022 0.000 1.152 346 A HN 0.599 nan 8.150 nan 0.000 0.544 347 L N 3.542 124.776 121.223 0.019 0.000 2.290 347 L HA 0.494 4.834 4.340 0.000 0.000 0.284 347 L C 0.504 177.397 176.870 0.038 0.000 1.078 347 L CA 0.301 55.155 54.840 0.024 0.000 0.815 347 L CB -0.083 41.977 42.059 0.001 0.000 1.162 347 L HN 0.874 nan 8.230 nan 0.000 0.435 348 M N 6.010 125.623 119.600 0.022 0.000 2.350 348 M HA -0.166 4.314 4.480 0.000 0.000 0.190 348 M C -1.704 174.616 176.300 0.033 0.000 0.710 348 M CA 0.295 55.613 55.300 0.029 0.000 0.495 348 M CB -0.900 31.750 32.600 0.083 0.000 1.136 348 M HN 0.529 nan 8.290 nan 0.000 0.901 349 P HA 0.125 nan 4.420 nan 0.000 0.225 349 P C 0.253 177.582 177.300 0.049 0.000 1.156 349 P CA 1.784 64.916 63.100 0.053 0.000 0.787 349 P CB 0.401 32.150 31.700 0.081 0.000 0.802 350 A N -1.124 121.731 122.820 0.059 0.000 2.594 350 A HA 0.484 4.804 4.320 0.000 0.000 0.296 350 A C -0.930 176.607 177.584 -0.078 0.000 1.061 350 A CA -0.434 51.581 52.037 -0.037 0.000 0.689 350 A CB 1.086 20.014 19.000 -0.120 0.000 1.280 350 A HN -0.102 nan 8.150 nan 0.000 0.406 351 S N 1.052 116.690 115.700 -0.103 0.000 2.410 351 S HA 0.550 5.020 4.470 0.000 0.000 0.304 351 S C -0.796 173.729 174.600 -0.124 0.000 1.095 351 S CA -0.312 57.838 58.200 -0.085 0.000 1.089 351 S CB -0.019 63.152 63.200 -0.048 0.000 0.968 351 S HN 1.028 nan 8.310 nan 0.000 0.480 352 V N 5.863 125.725 119.914 -0.087 0.000 2.350 352 V HA 0.360 4.480 4.120 0.000 0.000 0.285 352 V C 1.073 177.327 176.094 0.266 0.000 1.014 352 V CA -0.392 61.905 62.300 -0.005 0.000 0.831 352 V CB 1.153 32.898 31.823 -0.129 0.000 1.000 352 V HN 1.013 nan 8.190 nan 0.000 0.433 353 T N -0.542 114.015 114.554 0.005 0.000 3.044 353 T HA 0.305 4.655 4.350 0.000 0.000 0.260 353 T C 0.462 174.646 174.700 -0.860 0.000 1.019 353 T CA 0.374 62.397 62.100 -0.128 0.000 0.921 353 T CB 0.201 69.018 68.868 -0.085 0.000 1.053 353 T HN 0.786 nan 8.240 nan 0.000 0.533 354 S N -0.461 114.707 115.700 -0.887 0.000 2.611 354 S HA 0.512 4.982 4.470 0.000 0.000 0.268 354 S C 0.367 174.754 174.600 -0.356 0.000 1.156 354 S CA -0.992 56.554 58.200 -1.090 0.000 0.817 354 S CB 0.597 63.451 63.200 -0.576 0.000 1.122 354 S HN 0.045 nan 8.310 nan 0.000 0.466 355 L N 0.888 122.082 121.223 -0.048 0.000 2.265 355 L HA -0.029 4.311 4.340 0.000 0.000 0.215 355 L C 2.230 179.157 176.870 0.095 0.000 1.117 355 L CA 1.161 56.122 54.840 0.201 0.000 0.782 355 L CB -0.513 41.680 42.059 0.223 0.000 0.914 355 L HN 0.744 nan 8.230 nan 0.000 0.441 356 K N 0.048 120.446 120.400 -0.003 0.000 2.439 356 K HA -0.108 4.212 4.320 0.000 0.000 0.197 356 K C 1.099 177.696 176.600 -0.005 0.000 1.041 356 K CA 0.775 57.060 56.287 -0.003 0.000 0.970 356 K CB 0.074 32.554 32.500 -0.034 0.000 0.773 356 K HN 0.409 nan 8.250 nan 0.000 0.479 357 E N 0.313 120.503 120.200 -0.017 0.000 2.501 357 E HA -0.056 4.294 4.350 0.000 0.000 0.201 357 E C 0.934 177.522 176.600 -0.021 0.000 1.016 357 E CA 0.008 56.384 56.400 -0.039 0.000 0.920 357 E CB 0.600 30.245 29.700 -0.091 0.000 1.023 357 E HN 0.328 nan 8.360 nan 0.000 0.474 358 E N 0.898 121.159 120.200 0.102 0.000 2.265 358 E HA -0.209 4.141 4.350 0.000 0.000 0.196 358 E C 1.694 178.409 176.600 0.192 0.000 0.996 358 E CA 0.922 57.456 56.400 0.225 0.000 0.832 358 E CB -0.073 29.883 29.700 0.427 0.000 0.756 358 E HN 0.033 nan 8.360 nan 0.000 0.491 359 Q N 0.880 120.760 119.800 0.132 0.000 2.364 359 Q HA -0.068 4.272 4.340 0.000 0.000 0.209 359 Q C 1.622 177.644 176.000 0.037 0.000 0.977 359 Q CA 1.045 56.925 55.803 0.129 0.000 0.885 359 Q CB -0.104 28.690 28.738 0.094 0.000 0.941 359 Q HN 0.498 nan 8.270 nan 0.000 0.464 360 K N -0.334 120.012 120.400 -0.090 0.000 2.103 360 K HA -0.138 4.182 4.320 0.000 0.000 0.207 360 K C 1.851 178.375 176.600 -0.127 0.000 1.048 360 K CA 1.150 57.341 56.287 -0.160 0.000 0.930 360 K CB -0.158 32.164 32.500 -0.296 0.000 0.716 360 K HN 0.113 nan 8.250 nan 0.000 0.444 361 F N 0.872 120.763 119.950 -0.099 0.000 2.146 361 F HA -0.079 4.448 4.527 0.000 0.000 0.298 361 F C 2.549 178.193 175.800 -0.260 0.000 1.096 361 F CA 0.815 58.622 58.000 -0.321 0.000 1.275 361 F CB -1.076 37.409 39.000 -0.859 0.000 1.008 361 F HN -0.002 nan 8.300 nan 0.000 0.480 362 A N 0.134 123.029 122.820 0.125 0.000 1.940 362 A HA -0.192 4.128 4.320 0.000 0.000 0.219 362 A C 2.367 180.044 177.584 0.155 0.000 1.176 362 A CA 1.544 53.747 52.037 0.277 0.000 0.631 362 A CB -0.640 18.560 19.000 0.334 0.000 0.814 362 A HN 0.316 nan 8.150 nan 0.000 0.446 363 R N -0.885 119.676 120.500 0.102 0.000 2.090 363 R HA -0.026 4.314 4.340 0.000 0.000 0.228 363 R C 2.019 178.359 176.300 0.067 0.000 1.110 363 R CA 1.228 57.371 56.100 0.071 0.000 0.973 363 R CB -0.435 29.891 30.300 0.043 0.000 0.869 363 R HN 0.400 nan 8.270 nan 0.000 0.440 364 V N 1.524 121.481 119.914 0.073 0.000 2.295 364 V HA -0.244 3.876 4.120 0.000 0.000 0.246 364 V C 2.325 178.467 176.094 0.078 0.000 1.049 364 V CA 1.477 63.822 62.300 0.075 0.000 1.024 364 V CB -0.342 31.542 31.823 0.102 0.000 0.648 364 V HN 0.258 nan 8.190 nan 0.000 0.447 365 I N -0.005 120.624 120.570 0.098 0.000 2.226 365 I HA -0.245 3.925 4.170 0.000 0.000 0.245 365 I C 2.563 178.730 176.117 0.084 0.000 1.100 365 I CA 1.765 63.125 61.300 0.101 0.000 1.374 365 I CB -1.050 37.039 38.000 0.148 0.000 1.057 365 I HN 0.402 nan 8.210 nan 0.000 0.413 366 Q N 1.321 121.173 119.800 0.087 0.000 2.124 366 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 366 Q C 2.217 178.249 176.000 0.053 0.000 0.977 366 Q CA 2.201 58.045 55.803 0.070 0.000 0.850 366 Q CB -0.343 28.437 28.738 0.070 0.000 0.901 366 Q HN 0.451 nan 8.270 nan 0.000 0.429 367 A N 0.010 122.860 122.820 0.051 0.000 1.902 367 A HA -0.125 4.195 4.320 0.000 0.000 0.217 367 A C 2.133 179.738 177.584 0.036 0.000 1.181 367 A CA 1.388 53.449 52.037 0.040 0.000 0.623 367 A CB -0.745 18.277 19.000 0.036 0.000 0.818 367 A HN 0.445 nan 8.150 nan 0.000 0.443 368 L N -0.751 120.496 121.223 0.039 0.000 2.046 368 L HA -0.200 4.140 4.340 0.000 0.000 0.208 368 L C 2.586 179.475 176.870 0.033 0.000 1.077 368 L CA 1.693 56.553 54.840 0.034 0.000 0.747 368 L CB -0.384 41.698 42.059 0.038 0.000 0.896 368 L HN 0.346 nan 8.230 nan 0.000 0.432 369 K N -0.447 119.977 120.400 0.039 0.000 2.097 369 K HA -0.165 4.155 4.320 0.000 0.000 0.206 369 K C 2.068 178.685 176.600 0.030 0.000 1.049 369 K CA 1.034 57.342 56.287 0.034 0.000 0.933 369 K CB -0.053 32.470 32.500 0.039 0.000 0.717 369 K HN 0.226 nan 8.250 nan 0.000 0.442 370 E N 0.599 120.818 120.200 0.031 0.000 2.077 370 E HA -0.158 4.192 4.350 0.000 0.000 0.193 370 E C 2.027 178.642 176.600 0.025 0.000 0.989 370 E CA 1.188 57.605 56.400 0.028 0.000 0.800 370 E CB -0.186 29.532 29.700 0.029 0.000 0.746 370 E HN 0.311 nan 8.360 nan 0.000 0.452 371 A N 0.875 123.709 122.820 0.024 0.000 1.969 371 A HA -0.102 4.218 4.320 0.000 0.000 0.218 371 A C 2.569 180.164 177.584 0.019 0.000 1.169 371 A CA 1.173 53.223 52.037 0.022 0.000 0.635 371 A CB -0.423 18.589 19.000 0.020 0.000 0.810 371 A HN 0.130 nan 8.150 nan 0.000 0.445 372 V N 0.104 120.030 119.914 0.020 0.000 2.379 372 V HA -0.205 3.915 4.120 0.000 0.000 0.245 372 V C 2.484 178.588 176.094 0.016 0.000 1.044 372 V CA 2.171 64.481 62.300 0.017 0.000 1.036 372 V CB -0.569 31.265 31.823 0.017 0.000 0.664 372 V HN 0.689 nan 8.190 nan 0.000 0.453 373 K N 0.564 120.975 120.400 0.018 0.000 2.057 373 K HA -0.192 4.128 4.320 0.000 0.000 0.207 373 K C 1.739 178.349 176.600 0.016 0.000 1.049 373 K CA 1.766 58.064 56.287 0.017 0.000 0.931 373 K CB -0.128 32.384 32.500 0.019 0.000 0.714 373 K HN 0.452 nan 8.250 nan 0.000 0.440 374 N N -0.429 118.281 118.700 0.018 0.000 2.463 374 N HA -0.006 4.734 4.740 0.000 0.000 0.181 374 N C 1.057 176.577 175.510 0.016 0.000 1.078 374 N CA 1.129 54.189 53.050 0.017 0.000 0.902 374 N CB 0.726 39.225 38.487 0.020 0.000 0.970 374 N HN 0.507 nan 8.380 nan 0.000 0.451 375 G N 0.958 109.767 108.800 0.015 0.000 2.199 375 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 375 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 375 G C 0.615 175.523 174.900 0.015 0.000 0.982 375 G CA 0.449 45.557 45.100 0.014 0.000 0.632 375 G HN 0.251 nan 8.290 nan 0.000 0.529 376 D N 0.187 120.598 120.400 0.017 0.000 2.178 376 D HA 0.018 4.658 4.640 0.000 0.000 0.201 376 D C 1.403 177.712 176.300 0.016 0.000 0.980 376 D CA 1.040 55.052 54.000 0.019 0.000 0.842 376 D CB 0.119 40.933 40.800 0.023 0.000 0.948 376 D HN 0.570 nan 8.370 nan 0.000 0.472 377 I N 1.611 122.189 120.570 0.014 0.000 2.405 377 I HA 0.216 4.386 4.170 0.000 0.000 0.280 377 I C -2.453 173.670 176.117 0.009 0.000 1.027 377 I CA -2.224 59.083 61.300 0.010 0.000 1.161 377 I CB 2.082 40.088 38.000 0.010 0.000 1.300 377 I HN -0.355 nan 8.210 nan 0.000 0.463 378 P HA 0.005 nan 4.420 nan 0.000 0.268 378 P C 0.671 177.974 177.300 0.005 0.000 1.205 378 P CA 0.030 63.133 63.100 0.006 0.000 0.771 378 P CB 0.814 32.516 31.700 0.003 0.000 0.858 379 E N 2.102 122.306 120.200 0.006 0.000 2.209 379 E HA -0.314 4.036 4.350 0.000 0.000 0.196 379 E C 1.617 178.218 176.600 0.002 0.000 0.993 379 E CA 1.115 57.518 56.400 0.005 0.000 0.819 379 E CB -0.016 29.688 29.700 0.006 0.000 0.745 379 E HN 0.310 nan 8.360 nan 0.000 0.477 380 Q N 0.696 120.496 119.800 0.000 0.000 2.167 380 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 380 Q C 1.890 177.886 176.000 -0.006 0.000 0.970 380 Q CA 1.755 57.556 55.803 -0.004 0.000 0.855 380 Q CB -0.140 28.595 28.738 -0.005 0.000 0.911 380 Q HN 0.396 nan 8.270 nan 0.000 0.438 381 Q N -0.660 119.137 119.800 -0.005 0.000 2.084 381 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 381 Q C 1.672 177.668 176.000 -0.007 0.000 0.978 381 Q CA 1.476 57.274 55.803 -0.008 0.000 0.844 381 Q CB -0.064 28.670 28.738 -0.005 0.000 0.898 381 Q HN 0.426 nan 8.270 nan 0.000 0.426 382 I N 1.805 122.374 120.570 -0.001 0.000 2.163 382 I HA -0.284 3.886 4.170 0.000 0.000 0.243 382 I C 1.892 178.009 176.117 -0.000 0.000 1.085 382 I CA 1.275 62.576 61.300 0.002 0.000 1.347 382 I CB -1.625 36.379 38.000 0.007 0.000 1.044 382 I HN 0.314 nan 8.210 nan 0.000 0.408 383 N N 1.493 120.192 118.700 -0.002 0.000 2.104 383 N HA -0.169 4.571 4.740 0.000 0.000 0.190 383 N C 1.537 177.042 175.510 -0.008 0.000 1.024 383 N CA 1.191 54.239 53.050 -0.002 0.000 0.853 383 N CB -0.597 37.888 38.487 -0.003 0.000 1.008 383 N HN 0.395 nan 8.380 nan 0.000 0.424 384 N N 0.537 119.228 118.700 -0.015 0.000 2.120 384 N HA -0.031 4.709 4.740 0.000 0.000 0.188 384 N C 1.733 177.226 175.510 -0.029 0.000 1.024 384 N CA 0.731 53.766 53.050 -0.025 0.000 0.852 384 N CB -0.457 38.011 38.487 -0.032 0.000 1.003 384 N HN 0.119 nan 8.380 nan 0.000 0.424 385 S N 0.358 116.045 115.700 -0.022 0.000 2.356 385 S HA -0.044 4.426 4.470 0.000 0.000 0.223 385 S C 2.213 176.806 174.600 -0.011 0.000 1.032 385 S CA 0.771 58.959 58.200 -0.020 0.000 1.005 385 S CB -0.201 62.993 63.200 -0.010 0.000 0.867 385 S HN 0.091 nan 8.310 nan 0.000 0.449 386 V N 1.879 121.791 119.914 -0.003 0.000 2.427 386 V HA -0.157 3.964 4.120 0.000 0.000 0.248 386 V C 2.243 178.341 176.094 0.007 0.000 1.051 386 V CA 1.533 63.837 62.300 0.005 0.000 1.048 386 V CB -0.705 31.124 31.823 0.009 0.000 0.666 386 V HN 0.479 nan 8.190 nan 0.000 0.456 387 E N 0.027 120.226 120.200 -0.001 0.000 2.110 387 E HA -0.216 4.134 4.350 0.000 0.000 0.193 387 E C 2.488 179.080 176.600 -0.013 0.000 0.988 387 E CA 1.127 57.525 56.400 -0.003 0.000 0.804 387 E CB -0.167 29.525 29.700 -0.014 0.000 0.745 387 E HN 0.564 nan 8.360 nan 0.000 0.458 388 R N 0.350 120.831 120.500 -0.031 0.000 2.081 388 R HA -0.115 4.225 4.340 0.000 0.000 0.235 388 R C 2.412 178.700 176.300 -0.020 0.000 1.131 388 R CA 1.146 57.217 56.100 -0.049 0.000 0.960 388 R CB -0.342 29.909 30.300 -0.082 0.000 0.856 388 R HN 0.208 nan 8.270 nan 0.000 0.436 389 I N 0.631 121.200 120.570 -0.001 0.000 2.179 389 I HA -0.271 3.899 4.170 0.000 0.000 0.242 389 I C 2.175 178.311 176.117 0.033 0.000 1.088 389 I CA 1.013 62.323 61.300 0.016 0.000 1.357 389 I CB -0.238 37.772 38.000 0.017 0.000 1.051 389 I HN 0.092 nan 8.210 nan 0.000 0.409 390 I N 0.190 120.788 120.570 0.047 0.000 2.226 390 I HA -0.268 3.902 4.170 0.000 0.000 0.245 390 I C 2.787 178.960 176.117 0.094 0.000 1.100 390 I CA 1.444 62.807 61.300 0.105 0.000 1.374 390 I CB -1.361 36.714 38.000 0.126 0.000 1.057 390 I HN 0.226 nan 8.210 nan 0.000 0.413 391 S N 0.896 116.620 115.700 0.040 0.000 2.368 391 S HA -0.181 4.289 4.470 0.000 0.000 0.225 391 S C 2.032 176.643 174.600 0.018 0.000 1.030 391 S CA 1.236 59.445 58.200 0.015 0.000 0.999 391 S CB -0.328 62.862 63.200 -0.016 0.000 0.844 391 S HN 0.340 nan 8.310 nan 0.000 0.459 392 L N 1.682 122.916 121.223 0.018 0.000 2.056 392 L HA 0.052 4.392 4.340 0.000 0.000 0.207 392 L C 2.154 179.046 176.870 0.038 0.000 1.078 392 L CA 1.882 56.735 54.840 0.022 0.000 0.749 392 L CB -0.759 41.314 42.059 0.024 0.000 0.901 392 L HN 0.208 nan 8.230 nan 0.000 0.433 393 K N -0.490 119.948 120.400 0.063 0.000 2.103 393 K HA -0.147 4.174 4.320 0.000 0.000 0.207 393 K C 2.077 178.746 176.600 0.114 0.000 1.048 393 K CA 1.884 58.227 56.287 0.093 0.000 0.930 393 K CB -0.285 32.290 32.500 0.125 0.000 0.716 393 K HN 0.382 nan 8.250 nan 0.000 0.444 394 I N 1.063 121.692 120.570 0.099 0.000 2.202 394 I HA -0.265 3.905 4.170 0.000 0.000 0.242 394 I C 2.552 178.676 176.117 0.013 0.000 1.091 394 I CA 1.108 62.428 61.300 0.035 0.000 1.368 394 I CB -0.193 37.797 38.000 -0.016 0.000 1.058 394 I HN 0.132 nan 8.210 nan 0.000 0.410 395 K N 0.934 121.340 120.400 0.011 0.000 2.063 395 K HA -0.146 4.174 4.320 0.000 0.000 0.208 395 K C 1.823 178.425 176.600 0.004 0.000 1.048 395 K CA 1.315 57.602 56.287 0.001 0.000 0.928 395 K CB 0.121 32.621 32.500 -0.001 0.000 0.713 395 K HN 0.096 nan 8.250 nan 0.000 0.442 396 R N -0.555 119.952 120.500 0.012 0.000 2.388 396 R HA 0.086 4.426 4.340 0.000 0.000 0.247 396 R C 0.573 176.879 176.300 0.011 0.000 0.931 396 R CA 0.719 56.823 56.100 0.007 0.000 1.082 396 R CB 0.498 30.799 30.300 0.003 0.000 1.135 396 R HN 0.547 nan 8.270 nan 0.000 0.525 397 G N 1.410 110.221 108.800 0.019 0.000 2.160 397 G HA2 -0.308 3.652 3.960 0.000 0.000 0.251 397 G HA3 -0.308 3.652 3.960 0.000 0.000 0.251 397 G C 0.819 175.742 174.900 0.039 0.000 1.008 397 G CA 0.563 45.676 45.100 0.022 0.000 0.724 397 G HN 0.319 nan 8.290 nan 0.000 0.514 398 M N -1.795 117.840 119.600 0.059 0.000 2.388 398 M HA 0.269 4.749 4.480 0.000 0.000 0.265 398 M C 0.699 177.089 176.300 0.150 0.000 1.088 398 M CA 0.880 56.223 55.300 0.072 0.000 1.134 398 M CB 0.403 33.032 32.600 0.049 0.000 1.384 398 M HN 0.281 nan 8.290 nan 0.000 0.447 399 Y N 1.240 121.535 120.300 -0.009 0.000 2.307 399 Y HA 0.440 4.990 4.550 0.000 0.000 0.323 399 Y C -2.893 173.002 175.900 -0.008 0.000 1.100 399 Y CA -3.808 54.288 58.100 -0.007 0.000 1.140 399 Y CB 0.994 39.450 38.460 -0.007 0.000 1.159 399 Y HN -0.120 nan 8.280 nan 0.000 0.436 400 P HA 0.328 nan 4.420 nan 0.000 0.272 400 P C -0.789 176.580 177.300 0.116 0.000 1.223 400 P CA -0.162 62.998 63.100 0.100 0.000 0.784 400 P CB 0.695 32.391 31.700 -0.006 0.000 0.923 401 A N 2.700 125.595 122.820 0.125 0.000 2.511 401 A HA 0.050 4.370 4.320 0.000 0.000 0.242 401 A C 1.151 178.761 177.584 0.044 0.000 1.069 401 A CA 0.225 52.307 52.037 0.074 0.000 0.763 401 A CB -0.212 18.824 19.000 0.060 0.000 1.001 401 A HN 0.554 nan 8.150 nan 0.000 0.498 402 R N 0.551 121.070 120.500 0.031 0.000 2.279 402 R HA 0.056 4.396 4.340 0.000 0.000 0.195 402 R C -0.035 176.274 176.300 0.015 0.000 0.905 402 R CA -0.049 56.063 56.100 0.019 0.000 1.044 402 R CB 0.239 30.548 30.300 0.015 0.000 1.056 402 R HN 0.754 nan 8.270 nan 0.000 0.535 403 N N 0.770 119.479 118.700 0.016 0.000 2.426 403 N HA 0.012 4.752 4.740 0.000 0.000 0.257 403 N C 0.107 175.624 175.510 0.012 0.000 1.002 403 N CA -0.047 53.011 53.050 0.012 0.000 0.942 403 N CB 1.562 40.056 38.487 0.012 0.000 1.112 403 N HN -0.001 nan 8.380 nan 0.000 0.499 404 S N 0.988 116.694 115.700 0.009 0.000 2.577 404 S HA 0.170 4.640 4.470 0.000 0.000 0.219 404 S C 0.077 174.680 174.600 0.006 0.000 0.962 404 S CA -0.521 57.683 58.200 0.008 0.000 0.921 404 S CB 0.082 63.285 63.200 0.006 0.000 0.789 404 S HN 0.386 nan 8.310 nan 0.000 0.497 405 D N 3.633 124.037 120.400 0.006 0.000 2.382 405 D HA 0.238 4.878 4.640 0.000 0.000 0.240 405 D C 0.666 176.968 176.300 0.004 0.000 1.146 405 D CA 0.299 54.302 54.000 0.005 0.000 0.897 405 D CB 1.220 42.023 40.800 0.005 0.000 1.197 405 D HN 0.480 nan 8.370 nan 0.000 0.432 406 S N 0.117 115.818 115.700 0.003 0.000 2.589 406 S HA 0.054 4.524 4.470 0.000 0.000 0.265 406 S C 1.285 175.886 174.600 0.002 0.000 1.342 406 S CA -0.405 57.796 58.200 0.001 0.000 1.005 406 S CB 0.856 64.056 63.200 -0.000 0.000 0.909 406 S HN 0.409 nan 8.310 nan 0.000 0.555 407 T N 1.728 116.282 114.554 0.000 0.000 2.746 407 T HA -0.075 4.275 4.350 0.000 0.000 0.267 407 T C 1.761 176.462 174.700 0.001 0.000 1.039 407 T CA 1.187 63.288 62.100 0.001 0.000 1.142 407 T CB -0.268 68.599 68.868 -0.002 0.000 0.866 407 T HN 0.494 nan 8.240 nan 0.000 0.444 408 K N 1.325 121.724 120.400 -0.001 0.000 2.063 408 K HA -0.049 4.271 4.320 0.000 0.000 0.208 408 K C 2.306 178.907 176.600 0.001 0.000 1.048 408 K CA 1.311 57.598 56.287 -0.001 0.000 0.928 408 K CB -0.401 32.098 32.500 -0.002 0.000 0.713 408 K HN 0.513 nan 8.250 nan 0.000 0.442 409 E N 0.624 120.825 120.200 0.001 0.000 2.077 409 E HA -0.148 4.202 4.350 0.000 0.000 0.193 409 E C 1.995 178.596 176.600 0.003 0.000 0.989 409 E CA 1.224 57.625 56.400 0.002 0.000 0.800 409 E CB 0.053 29.755 29.700 0.002 0.000 0.746 409 E HN 0.252 nan 8.360 nan 0.000 0.452 410 K N 0.327 120.730 120.400 0.004 0.000 2.097 410 K HA -0.125 4.195 4.320 0.000 0.000 0.206 410 K C 2.137 178.741 176.600 0.007 0.000 1.049 410 K CA 0.964 57.255 56.287 0.006 0.000 0.933 410 K CB -0.107 32.398 32.500 0.008 0.000 0.717 410 K HN 0.140 nan 8.250 nan 0.000 0.442 411 I N 1.120 121.693 120.570 0.005 0.000 2.179 411 I HA -0.300 3.870 4.170 0.000 0.000 0.242 411 I C 2.546 178.665 176.117 0.004 0.000 1.088 411 I CA 1.238 62.541 61.300 0.005 0.000 1.357 411 I CB -0.396 37.606 38.000 0.003 0.000 1.051 411 I HN 0.151 nan 8.210 nan 0.000 0.409 412 A N 0.664 123.485 122.820 0.002 0.000 1.908 412 A HA -0.241 4.079 4.320 0.000 0.000 0.218 412 A C 2.307 179.891 177.584 -0.000 0.000 1.181 412 A CA 1.765 53.802 52.037 -0.000 0.000 0.627 412 A CB -0.477 18.523 19.000 -0.001 0.000 0.818 412 A HN 0.335 nan 8.150 nan 0.000 0.445 413 K N -0.453 119.948 120.400 0.002 0.000 2.057 413 K HA -0.015 4.305 4.320 0.000 0.000 0.206 413 K C 2.276 178.879 176.600 0.004 0.000 1.050 413 K CA 1.067 57.356 56.287 0.003 0.000 0.935 413 K CB -0.291 32.212 32.500 0.006 0.000 0.715 413 K HN 0.439 nan 8.250 nan 0.000 0.439 414 A N 1.680 124.505 122.820 0.008 0.000 1.969 414 A HA -0.155 4.165 4.320 0.000 0.000 0.218 414 A C 1.780 179.369 177.584 0.008 0.000 1.169 414 A CA 1.343 53.388 52.037 0.013 0.000 0.635 414 A CB -0.208 18.801 19.000 0.016 0.000 0.810 414 A HN 0.170 nan 8.150 nan 0.000 0.445 415 K N -0.227 120.174 120.400 0.002 0.000 2.283 415 K HA -0.062 4.258 4.320 0.000 0.000 0.202 415 K C 1.573 178.165 176.600 -0.014 0.000 1.048 415 K CA 1.207 57.493 56.287 -0.003 0.000 0.948 415 K CB -0.050 32.449 32.500 -0.003 0.000 0.742 415 K HN 0.430 nan 8.250 nan 0.000 0.458 416 K N 0.004 120.393 120.400 -0.018 0.000 2.361 416 K HA 0.087 4.407 4.320 0.000 0.000 0.196 416 K C 1.621 178.182 176.600 -0.065 0.000 1.039 416 K CA 0.546 56.811 56.287 -0.036 0.000 1.001 416 K CB 0.346 32.829 32.500 -0.029 0.000 0.795 416 K HN 0.095 nan 8.250 nan 0.000 0.495 417 I N 0.148 120.692 120.570 -0.044 0.000 2.947 417 I HA -0.037 4.133 4.170 0.000 0.000 0.263 417 I C 0.383 176.489 176.117 -0.018 0.000 1.130 417 I CA 0.091 61.358 61.300 -0.055 0.000 1.448 417 I CB 0.605 38.624 38.000 0.032 0.000 1.222 417 I HN -0.232 nan 8.210 nan 0.000 0.453 418 V N 2.665 122.601 119.914 0.036 0.000 2.439 418 V HA 0.275 4.395 4.120 0.000 0.000 0.271 418 V C 1.117 177.242 176.094 0.051 0.000 1.040 418 V CA 0.568 62.917 62.300 0.081 0.000 1.002 418 V CB -0.085 31.771 31.823 0.056 0.000 1.000 418 V HN 0.714 nan 8.190 nan 0.000 0.477 419 G N 4.073 112.930 108.800 0.096 0.000 2.160 419 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 419 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 419 G C 0.404 175.293 174.900 -0.018 0.000 1.008 419 G CA 0.346 45.470 45.100 0.040 0.000 0.724 419 G HN 1.260 nan 8.290 nan 0.000 0.514 420 S N -0.890 114.744 115.700 -0.110 0.000 2.576 420 S HA 0.389 4.859 4.470 0.000 0.000 0.272 420 S C 1.579 176.105 174.600 -0.122 0.000 1.352 420 S CA 0.787 58.873 58.200 -0.189 0.000 1.021 420 S CB 1.470 64.423 63.200 -0.412 0.000 0.887 420 S HN 0.612 nan 8.310 nan 0.000 0.542 421 K N 1.026 121.373 120.400 -0.088 0.000 2.103 421 K HA -0.185 4.135 4.320 0.000 0.000 0.207 421 K C 2.273 178.856 176.600 -0.029 0.000 1.048 421 K CA 2.127 58.387 56.287 -0.045 0.000 0.930 421 K CB -0.705 31.775 32.500 -0.034 0.000 0.716 421 K HN 0.823 nan 8.250 nan 0.000 0.444 422 Q N -0.542 119.228 119.800 -0.050 0.000 2.124 422 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 422 Q C 1.755 177.833 176.000 0.129 0.000 0.977 422 Q CA 1.782 57.596 55.803 0.019 0.000 0.850 422 Q CB -0.161 28.582 28.738 0.008 0.000 0.901 422 Q HN 0.706 nan 8.270 nan 0.000 0.429 423 H N -0.275 118.799 119.070 0.008 0.000 2.389 423 H HA -0.068 4.488 4.556 0.000 0.000 0.299 423 H C 2.225 177.502 175.328 -0.086 0.000 1.081 423 H CA 0.976 57.024 56.048 -0.000 0.000 1.345 423 H CB 0.155 29.917 29.762 -0.000 0.000 1.393 423 H HN 0.235 nan 8.280 nan 0.000 0.520 424 L N 0.823 122.066 121.223 0.033 0.000 2.083 424 L HA -0.179 4.161 4.340 0.000 0.000 0.209 424 L C 2.595 179.442 176.870 -0.037 0.000 1.083 424 L CA 1.157 55.966 54.840 -0.051 0.000 0.752 424 L CB -0.276 41.761 42.059 -0.037 0.000 0.899 424 L HN 0.222 nan 8.230 nan 0.000 0.433 425 K N 0.564 120.967 120.400 0.005 0.000 2.057 425 K HA -0.193 4.127 4.320 0.000 0.000 0.207 425 K C 2.176 178.797 176.600 0.035 0.000 1.049 425 K CA 1.382 57.677 56.287 0.015 0.000 0.931 425 K CB -0.087 32.429 32.500 0.027 0.000 0.714 425 K HN 0.253 nan 8.250 nan 0.000 0.440 426 A N 1.480 124.345 122.820 0.075 0.000 1.902 426 A HA -0.238 4.082 4.320 0.000 0.000 0.217 426 A C 2.039 179.698 177.584 0.126 0.000 1.181 426 A CA 1.899 54.011 52.037 0.125 0.000 0.623 426 A CB -0.662 18.462 19.000 0.205 0.000 0.818 426 A HN 0.634 nan 8.150 nan 0.000 0.443 427 E N -0.028 120.173 120.200 0.000 0.000 2.085 427 E HA -0.278 4.072 4.350 0.000 0.000 0.194 427 E C 2.088 178.675 176.600 -0.022 0.000 0.994 427 E CA 1.662 57.994 56.400 -0.113 0.000 0.801 427 E CB -0.184 29.248 29.700 -0.448 0.000 0.743 427 E HN 0.638 nan 8.360 nan 0.000 0.453 428 K N 0.637 121.014 120.400 -0.039 0.000 2.026 428 K HA -0.183 4.137 4.320 0.000 0.000 0.208 428 K C 2.149 178.752 176.600 0.004 0.000 1.048 428 K CA 1.586 57.854 56.287 -0.033 0.000 0.929 428 K CB 0.040 32.513 32.500 -0.045 0.000 0.713 428 K HN -0.007 nan 8.250 nan 0.000 0.439 429 K N 0.521 120.936 120.400 0.025 0.000 2.057 429 K HA -0.108 4.212 4.320 0.000 0.000 0.207 429 K C 2.180 178.810 176.600 0.050 0.000 1.049 429 K CA 1.454 57.762 56.287 0.035 0.000 0.931 429 K CB -0.120 32.406 32.500 0.043 0.000 0.714 429 K HN 0.179 nan 8.250 nan 0.000 0.440 430 L N 0.311 121.584 121.223 0.084 0.000 2.056 430 L HA -0.150 4.190 4.340 0.000 0.000 0.207 430 L C 2.605 179.528 176.870 0.087 0.000 1.078 430 L CA 1.052 55.952 54.840 0.100 0.000 0.749 430 L CB -0.591 41.571 42.059 0.172 0.000 0.901 430 L HN 0.200 nan 8.230 nan 0.000 0.433 431 A N -0.005 122.863 122.820 0.080 0.000 1.902 431 A HA -0.207 4.113 4.320 0.000 0.000 0.217 431 A C 2.159 179.772 177.584 0.048 0.000 1.181 431 A CA 1.577 53.655 52.037 0.067 0.000 0.623 431 A CB -0.387 18.635 19.000 0.036 0.000 0.818 431 A HN 0.443 nan 8.150 nan 0.000 0.443 432 E N -0.190 120.026 120.200 0.027 0.000 2.072 432 E HA -0.160 4.190 4.350 0.000 0.000 0.191 432 E C 2.025 178.638 176.600 0.020 0.000 0.985 432 E CA 1.157 57.565 56.400 0.014 0.000 0.801 432 E CB -0.138 29.563 29.700 0.001 0.000 0.750 432 E HN 0.545 nan 8.360 nan 0.000 0.452 433 K N 0.454 120.870 120.400 0.027 0.000 2.103 433 K HA -0.122 4.198 4.320 0.000 0.000 0.207 433 K C 2.124 178.746 176.600 0.037 0.000 1.048 433 K CA 1.112 57.414 56.287 0.024 0.000 0.930 433 K CB -0.101 32.413 32.500 0.023 0.000 0.716 433 K HN 0.047 nan 8.250 nan 0.000 0.444 434 A N 1.268 124.125 122.820 0.062 0.000 2.066 434 A HA -0.009 4.311 4.320 0.000 0.000 0.218 434 A C 0.993 178.680 177.584 0.171 0.000 1.157 434 A CA 0.316 52.414 52.037 0.102 0.000 0.670 434 A CB -0.161 18.910 19.000 0.118 0.000 0.804 434 A HN 0.037 nan 8.150 nan 0.000 0.453 435 V N 1.681 121.658 119.914 0.105 0.000 2.644 435 V HA 0.076 4.196 4.120 0.000 0.000 0.305 435 V C 0.349 176.468 176.094 0.042 0.000 1.053 435 V CA 0.795 63.129 62.300 0.058 0.000 1.186 435 V CB 0.515 32.332 31.823 -0.009 0.000 0.895 435 V HN 0.400 nan 8.190 nan 0.000 0.490 436 T N 5.100 119.660 114.554 0.010 0.000 2.791 436 T HA 0.422 4.772 4.350 0.000 0.000 0.288 436 T C -0.297 174.338 174.700 -0.107 0.000 0.999 436 T CA -0.391 61.700 62.100 -0.015 0.000 0.952 436 T CB 1.340 70.257 68.868 0.081 0.000 0.938 436 T HN 0.364 nan 8.240 nan 0.000 0.444 437 V N 5.601 125.442 119.914 -0.122 0.000 2.432 437 V HA 0.268 4.388 4.120 0.000 0.000 0.271 437 V C 0.905 176.891 176.094 -0.180 0.000 1.046 437 V CA -0.187 62.025 62.300 -0.147 0.000 0.945 437 V CB 0.927 32.671 31.823 -0.133 0.000 0.992 437 V HN 0.867 nan 8.190 nan 0.000 0.471 438 L N 3.572 124.685 121.223 -0.183 0.000 2.537 438 L HA 0.346 4.686 4.340 0.000 0.000 0.224 438 L C 0.680 177.504 176.870 -0.077 0.000 1.065 438 L CA 0.575 55.272 54.840 -0.239 0.000 0.860 438 L CB 0.215 41.965 42.059 -0.515 0.000 1.086 438 L HN 0.531 nan 8.230 nan 0.000 0.482 439 K N 0.541 120.916 120.400 -0.042 0.000 2.523 439 K HA 0.366 4.686 4.320 0.000 0.000 0.257 439 K C -1.247 175.348 176.600 -0.009 0.000 0.932 439 K CA -0.586 55.724 56.287 0.039 0.000 0.812 439 K CB 2.285 34.847 32.500 0.103 0.000 1.326 439 K HN -0.260 nan 8.250 nan 0.000 0.433 440 N N 2.410 121.106 118.700 -0.007 0.000 2.839 440 N HA 0.058 4.798 4.740 0.000 0.000 0.230 440 N C -1.649 173.833 175.510 -0.047 0.000 1.388 440 N CA -0.228 52.802 53.050 -0.033 0.000 0.747 440 N CB 0.824 39.271 38.487 -0.066 0.000 1.411 440 N HN 0.520 nan 8.380 nan 0.000 0.556 441 E N 1.204 121.401 120.200 -0.005 0.000 2.289 441 E HA 0.177 4.527 4.350 0.000 0.000 0.278 441 E C -0.196 176.387 176.600 -0.027 0.000 1.032 441 E CA -0.230 56.161 56.400 -0.016 0.000 0.854 441 E CB 0.723 30.440 29.700 0.029 0.000 1.046 441 E HN 0.326 nan 8.360 nan 0.000 0.409 442 Q N 2.416 122.165 119.800 -0.084 0.000 2.453 442 Q HA -0.248 4.092 4.340 0.000 0.000 0.294 442 Q C -0.732 175.306 176.000 0.062 0.000 1.295 442 Q CA 0.401 56.189 55.803 -0.024 0.000 0.853 442 Q CB -1.519 27.248 28.738 0.049 0.000 1.193 442 Q HN 0.738 nan 8.270 nan 0.000 0.461 443 H N -3.134 115.966 119.070 0.050 0.000 2.713 443 H HA -0.175 4.381 4.556 0.000 0.000 0.311 443 H C 1.106 176.485 175.328 0.084 0.000 1.175 443 H CA 1.203 57.282 56.048 0.052 0.000 1.143 443 H CB -1.894 27.896 29.762 0.048 0.000 1.434 443 H HN 0.435 nan 8.280 nan 0.000 0.418 444 T N 0.008 114.652 114.554 0.150 0.000 2.720 444 T HA -0.049 4.301 4.350 0.000 0.000 0.268 444 T C 1.578 176.417 174.700 0.233 0.000 1.037 444 T CA 0.924 63.149 62.100 0.208 0.000 1.144 444 T CB 0.251 69.227 68.868 0.179 0.000 0.864 444 T HN 0.224 nan 8.240 nan 0.000 0.444 445 L N 2.316 123.579 121.223 0.067 0.000 2.334 445 L HA 0.405 4.745 4.340 0.000 0.000 0.275 445 L C -2.238 174.654 176.870 0.036 0.000 1.036 445 L CA -2.547 52.259 54.840 -0.057 0.000 0.807 445 L CB 1.208 43.147 42.059 -0.201 0.000 1.231 445 L HN -0.045 nan 8.230 nan 0.000 0.438 446 P HA 0.143 nan 4.420 nan 0.000 0.277 446 P C -0.860 176.486 177.300 0.076 0.000 1.240 446 P CA -0.451 62.610 63.100 -0.065 0.000 0.798 446 P CB 0.589 32.275 31.700 -0.023 0.000 0.979 447 F N 1.583 121.407 119.950 -0.209 0.000 2.529 447 F HA 0.150 4.677 4.527 0.000 0.000 0.365 447 F C 1.475 177.212 175.800 -0.104 0.000 1.102 447 F CA 0.056 57.925 58.000 -0.217 0.000 1.271 447 F CB -0.131 38.507 39.000 -0.603 0.000 1.120 447 F HN 0.164 nan 8.300 nan 0.000 0.579 448 K N 4.176 124.660 120.400 0.140 0.000 2.762 448 K HA 0.259 4.579 4.320 0.000 0.000 0.180 448 K C -2.562 174.078 176.600 0.067 0.000 1.067 448 K CA -1.471 54.885 56.287 0.115 0.000 0.973 448 K CB 0.841 33.411 32.500 0.118 0.000 1.290 448 K HN 0.287 nan 8.250 nan 0.000 0.604 449 P HA 0.008 nan 4.420 nan 0.000 0.276 449 P C -0.651 176.693 177.300 0.074 0.000 1.230 449 P CA -0.311 62.769 63.100 -0.035 0.000 0.776 449 P CB 0.712 32.306 31.700 -0.177 0.000 0.888 450 K N 2.049 122.526 120.400 0.129 0.000 2.219 450 K HA 0.194 4.514 4.320 0.000 0.000 0.258 450 K C 0.239 176.880 176.600 0.068 0.000 1.008 450 K CA -0.811 55.527 56.287 0.086 0.000 0.928 450 K CB 0.841 33.392 32.500 0.084 0.000 0.983 450 K HN 0.251 nan 8.250 nan 0.000 0.484 451 K N 0.265 120.692 120.400 0.045 0.000 2.489 451 K HA -0.026 4.294 4.320 0.000 0.000 0.278 451 K C 0.637 177.262 176.600 0.042 0.000 1.000 451 K CA 1.319 57.626 56.287 0.034 0.000 1.012 451 K CB -0.212 32.301 32.500 0.023 0.000 0.903 451 K HN 0.897 nan 8.250 nan 0.000 0.485 452 G N 2.094 110.918 108.800 0.040 0.000 2.176 452 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 452 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 452 G C -0.009 174.929 174.900 0.062 0.000 0.979 452 G CA 0.245 45.371 45.100 0.043 0.000 0.641 452 G HN 0.648 nan 8.290 nan 0.000 0.530 453 S N 0.224 115.977 115.700 0.088 0.000 2.563 453 S HA 0.399 4.869 4.470 0.000 0.000 0.284 453 S C 0.763 175.438 174.600 0.124 0.000 1.331 453 S CA 0.149 58.432 58.200 0.138 0.000 1.047 453 S CB 0.605 63.949 63.200 0.240 0.000 0.859 453 S HN 0.525 nan 8.310 nan 0.000 0.514 454 R N 1.935 122.512 120.500 0.129 0.000 2.229 454 R HA 0.419 4.759 4.340 0.000 0.000 0.332 454 R C -0.545 175.852 176.300 0.161 0.000 0.989 454 R CA -0.218 55.950 56.100 0.112 0.000 0.842 454 R CB 0.550 30.895 30.300 0.076 0.000 1.119 454 R HN 0.458 nan 8.270 nan 0.000 0.456 455 I N 4.807 125.472 120.570 0.157 0.000 2.339 455 I HA 0.214 4.385 4.170 0.000 0.000 0.290 455 I C -0.509 175.702 176.117 0.157 0.000 0.994 455 I CA -0.987 60.431 61.300 0.197 0.000 1.191 455 I CB 1.343 39.471 38.000 0.212 0.000 1.343 455 I HN 0.401 nan 8.210 nan 0.000 0.458 456 L N 8.420 129.746 121.223 0.172 0.000 2.275 456 L HA 0.533 4.874 4.340 0.000 0.000 0.288 456 L C -0.540 176.434 176.870 0.173 0.000 1.046 456 L CA 0.067 55.003 54.840 0.161 0.000 0.805 456 L CB 0.823 42.984 42.059 0.170 0.000 1.193 456 L HN 0.376 nan 8.230 nan 0.000 0.426 457 I N 6.068 126.726 120.570 0.147 0.000 2.355 457 I HA 0.418 4.588 4.170 0.000 0.000 0.288 457 I C -0.897 175.313 176.117 0.155 0.000 0.999 457 I CA -0.701 60.680 61.300 0.135 0.000 1.163 457 I CB 1.643 39.696 38.000 0.089 0.000 1.316 457 I HN 0.263 nan 8.210 nan 0.000 0.454 458 V N 5.761 125.789 119.914 0.191 0.000 2.444 458 V HA 0.889 5.009 4.120 0.000 0.000 0.294 458 V C -0.048 176.226 176.094 0.300 0.000 1.022 458 V CA -0.342 62.128 62.300 0.284 0.000 0.850 458 V CB 1.412 33.452 31.823 0.362 0.000 0.992 458 V HN 0.874 nan 8.190 nan 0.000 0.426 459 A N 5.804 128.743 122.820 0.198 0.000 2.599 459 A HA 0.880 5.200 4.320 0.000 0.000 0.290 459 A C -2.768 174.370 177.584 -0.743 0.000 1.101 459 A CA -1.189 50.824 52.037 -0.041 0.000 0.674 459 A CB 1.606 20.597 19.000 -0.015 0.000 1.277 459 A HN 0.481 nan 8.150 nan 0.000 0.419 460 P HA -0.026 nan 4.420 nan 0.000 0.215 460 P C -0.419 176.151 177.300 -1.217 0.000 1.157 460 P CA 1.627 63.733 63.100 -1.656 0.000 0.863 460 P CB -0.062 30.795 31.700 -1.406 0.000 0.787 461 Y N -1.647 118.411 120.300 -0.405 0.000 2.524 461 Y HA 0.188 4.738 4.550 0.000 0.000 0.344 461 Y C 1.776 177.579 175.900 -0.162 0.000 1.012 461 Y CA -1.175 56.758 58.100 -0.277 0.000 1.068 461 Y CB 0.603 38.927 38.460 -0.226 0.000 1.249 461 Y HN -0.065 nan 8.280 nan 0.000 0.468 462 E N -0.126 120.101 120.200 0.045 0.000 2.160 462 E HA -0.213 4.137 4.350 0.000 0.000 0.195 462 E C 0.673 177.303 176.600 0.049 0.000 0.991 462 E CA 1.998 58.410 56.400 0.021 0.000 0.810 462 E CB -0.077 29.629 29.700 0.010 0.000 0.742 462 E HN 0.850 nan 8.360 nan 0.000 0.466 463 E N 0.679 120.919 120.200 0.066 0.000 2.150 463 E HA -0.186 4.164 4.350 0.000 0.000 0.193 463 E C 2.200 178.866 176.600 0.111 0.000 0.985 463 E CA 1.279 57.727 56.400 0.081 0.000 0.814 463 E CB -0.004 29.728 29.700 0.053 0.000 0.752 463 E HN 0.452 nan 8.360 nan 0.000 0.466 464 Q N -0.187 119.680 119.800 0.112 0.000 2.096 464 Q HA -0.102 4.238 4.340 0.000 0.000 0.197 464 Q C 2.455 178.502 176.000 0.078 0.000 0.964 464 Q CA 1.817 57.688 55.803 0.114 0.000 0.838 464 Q CB -0.114 28.695 28.738 0.118 0.000 0.906 464 Q HN 0.352 nan 8.270 nan 0.000 0.444 465 T N -0.935 113.646 114.554 0.046 0.000 2.833 465 T HA -0.054 4.296 4.350 0.000 0.000 0.269 465 T C 2.000 176.713 174.700 0.021 0.000 1.054 465 T CA 0.990 63.111 62.100 0.035 0.000 1.135 465 T CB -0.293 68.589 68.868 0.024 0.000 0.869 465 T HN 0.254 nan 8.240 nan 0.000 0.466 466 A N 1.398 124.239 122.820 0.035 0.000 1.902 466 A HA -0.012 4.308 4.320 0.000 0.000 0.217 466 A C 2.713 180.264 177.584 -0.054 0.000 1.181 466 A CA 2.033 54.078 52.037 0.013 0.000 0.623 466 A CB -1.281 17.783 19.000 0.107 0.000 0.818 466 A HN 0.546 nan 8.150 nan 0.000 0.443 467 S N -0.395 115.335 115.700 0.049 0.000 2.356 467 S HA -0.120 4.350 4.470 0.000 0.000 0.223 467 S C 1.911 176.561 174.600 0.083 0.000 1.032 467 S CA 1.422 59.685 58.200 0.105 0.000 1.005 467 S CB -0.532 62.815 63.200 0.244 0.000 0.867 467 S HN 0.484 nan 8.310 nan 0.000 0.449 468 I N 1.381 121.984 120.570 0.056 0.000 2.179 468 I HA -0.173 3.997 4.170 0.000 0.000 0.242 468 I C 2.697 178.793 176.117 -0.035 0.000 1.088 468 I CA 1.785 63.108 61.300 0.039 0.000 1.357 468 I CB -0.469 37.564 38.000 0.055 0.000 1.051 468 I HN 0.481 nan 8.210 nan 0.000 0.409 469 E N 0.667 120.807 120.200 -0.100 0.000 2.058 469 E HA -0.270 4.080 4.350 0.000 0.000 0.194 469 E C 2.225 178.621 176.600 -0.340 0.000 0.997 469 E CA 1.233 57.481 56.400 -0.254 0.000 0.801 469 E CB 0.069 29.625 29.700 -0.240 0.000 0.746 469 E HN 0.437 nan 8.360 nan 0.000 0.450 470 Q N -0.184 119.465 119.800 -0.251 0.000 2.119 470 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 470 Q C 2.258 178.226 176.000 -0.052 0.000 0.972 470 Q CA 1.710 57.380 55.803 -0.221 0.000 0.847 470 Q CB -0.317 28.055 28.738 -0.611 0.000 0.903 470 Q HN 0.334 nan 8.270 nan 0.000 0.433 471 T N 1.572 116.121 114.554 -0.008 0.000 2.777 471 T HA -0.042 4.308 4.350 0.000 0.000 0.266 471 T C 2.046 176.709 174.700 -0.062 0.000 1.040 471 T CA 0.817 62.919 62.100 0.002 0.000 1.141 471 T CB -0.141 68.734 68.868 0.011 0.000 0.868 471 T HN 0.189 nan 8.240 nan 0.000 0.444 472 I N 0.333 120.831 120.570 -0.120 0.000 2.226 472 I HA -0.186 3.984 4.170 0.000 0.000 0.245 472 I C 2.413 178.455 176.117 -0.125 0.000 1.100 472 I CA 1.469 62.635 61.300 -0.224 0.000 1.374 472 I CB -0.480 37.364 38.000 -0.260 0.000 1.057 472 I HN 0.395 nan 8.210 nan 0.000 0.413 473 H N -0.115 118.889 119.070 -0.110 0.000 2.352 473 H HA -0.242 4.314 4.556 0.000 0.000 0.299 473 H C 1.874 177.154 175.328 -0.081 0.000 1.097 473 H CA 1.565 57.559 56.048 -0.090 0.000 1.311 473 H CB 0.046 29.762 29.762 -0.076 0.000 1.377 473 H HN 0.296 nan 8.280 nan 0.000 0.504 474 D N 0.164 120.600 120.400 0.061 0.000 2.144 474 D HA -0.104 4.536 4.640 0.000 0.000 0.200 474 D C 2.063 178.349 176.300 -0.025 0.000 0.978 474 D CA 0.500 54.510 54.000 0.016 0.000 0.833 474 D CB -0.002 40.811 40.800 0.021 0.000 0.961 474 D HN 0.257 nan 8.370 nan 0.000 0.470 475 L N 0.007 121.190 121.223 -0.066 0.000 2.083 475 L HA -0.131 4.209 4.340 0.000 0.000 0.209 475 L C 2.357 179.171 176.870 -0.093 0.000 1.083 475 L CA 0.682 55.461 54.840 -0.103 0.000 0.752 475 L CB -0.310 41.629 42.059 -0.201 0.000 0.899 475 L HN 0.165 nan 8.230 nan 0.000 0.433 476 I N -0.291 120.228 120.570 -0.086 0.000 2.202 476 I HA -0.310 3.860 4.170 0.000 0.000 0.242 476 I C 2.652 178.746 176.117 -0.039 0.000 1.091 476 I CA 1.343 62.607 61.300 -0.060 0.000 1.368 476 I CB -0.298 37.684 38.000 -0.030 0.000 1.058 476 I HN 0.194 nan 8.210 nan 0.000 0.410 477 K N 0.988 121.370 120.400 -0.030 0.000 2.147 477 K HA -0.110 4.210 4.320 0.000 0.000 0.205 477 K C 1.936 178.522 176.600 -0.024 0.000 1.049 477 K CA 1.241 57.511 56.287 -0.028 0.000 0.936 477 K CB 0.074 32.559 32.500 -0.024 0.000 0.722 477 K HN 0.231 nan 8.250 nan 0.000 0.446 478 R N 0.250 120.735 120.500 -0.025 0.000 2.334 478 R HA 0.070 4.410 4.340 0.000 0.000 0.220 478 R C -0.222 176.065 176.300 -0.022 0.000 0.917 478 R CA 0.090 56.178 56.100 -0.020 0.000 1.073 478 R CB 0.450 30.739 30.300 -0.019 0.000 1.056 478 R HN 0.053 nan 8.270 nan 0.000 0.506 479 K N 0.252 120.636 120.400 -0.027 0.000 3.230 479 K HA -0.168 4.152 4.320 0.000 0.000 0.285 479 K C 0.341 176.927 176.600 -0.023 0.000 1.196 479 K CA 0.695 56.968 56.287 -0.024 0.000 0.838 479 K CB -0.973 31.518 32.500 -0.015 0.000 1.262 479 K HN 0.156 nan 8.250 nan 0.000 0.492 480 K N 0.231 120.612 120.400 -0.033 0.000 2.262 480 K HA 0.175 4.495 4.320 0.000 0.000 0.200 480 K C 1.530 178.111 176.600 -0.031 0.000 1.049 480 K CA 0.831 57.102 56.287 -0.026 0.000 0.979 480 K CB 0.173 32.657 32.500 -0.027 0.000 0.773 480 K HN 0.666 nan 8.250 nan 0.000 0.474 481 I N -2.346 118.185 120.570 -0.065 0.000 3.042 481 I HA 0.412 4.582 4.170 0.000 0.000 0.310 481 I C -0.581 175.501 176.117 -0.059 0.000 1.117 481 I CA -1.242 60.016 61.300 -0.070 0.000 1.003 481 I CB 1.773 39.670 38.000 -0.172 0.000 1.228 481 I HN -0.375 nan 8.210 nan 0.000 0.443 482 K N 2.099 122.477 120.400 -0.036 0.000 2.276 482 K HA 0.346 4.666 4.320 0.000 0.000 0.259 482 K C -2.452 174.128 176.600 -0.033 0.000 1.001 482 K CA -1.428 54.846 56.287 -0.022 0.000 0.927 482 K CB -0.050 32.451 32.500 0.001 0.000 0.969 482 K HN 0.411 nan 8.250 nan 0.000 0.490 483 P HA -0.050 nan 4.420 nan 0.000 0.262 483 P C -0.586 176.714 177.300 0.000 0.000 1.182 483 P CA 0.005 63.099 63.100 -0.011 0.000 0.761 483 P CB 0.453 32.151 31.700 -0.003 0.000 0.795 484 V N 0.222 120.138 119.914 0.003 0.000 3.130 484 V HA 0.811 4.931 4.120 0.000 0.000 0.310 484 V C -0.342 175.777 176.094 0.042 0.000 1.158 484 V CA -1.114 61.200 62.300 0.023 0.000 1.029 484 V CB 2.023 33.852 31.823 0.009 0.000 1.057 484 V HN 0.505 nan 8.190 nan 0.000 0.436 485 S N 2.251 117.985 115.700 0.056 0.000 2.565 485 S HA 0.868 5.338 4.470 0.000 0.000 0.290 485 S C -0.676 173.963 174.600 0.065 0.000 1.150 485 S CA -0.762 57.476 58.200 0.064 0.000 1.058 485 S CB 1.242 64.476 63.200 0.057 0.000 1.032 485 S HN 0.837 nan 8.310 nan 0.000 0.510 486 L N 2.225 123.485 121.223 0.062 0.000 2.362 486 L HA 0.734 5.074 4.340 0.000 0.000 0.271 486 L C -0.188 176.711 176.870 0.050 0.000 1.002 486 L CA -0.633 54.231 54.840 0.040 0.000 0.818 486 L CB 2.356 44.392 42.059 -0.038 0.000 1.298 486 L HN 0.992 nan 8.230 nan 0.000 0.420 487 S N 1.152 116.888 115.700 0.060 0.000 2.595 487 S HA 0.718 5.188 4.470 0.000 0.000 0.281 487 S C -1.069 173.575 174.600 0.073 0.000 1.117 487 S CA -1.096 57.143 58.200 0.064 0.000 0.873 487 S CB 2.593 65.837 63.200 0.073 0.000 1.108 487 S HN 0.547 nan 8.310 nan 0.000 0.477 488 K N 0.859 121.303 120.400 0.072 0.000 2.318 488 K HA 0.583 4.903 4.320 0.000 0.000 0.249 488 K C -1.314 175.345 176.600 0.099 0.000 0.942 488 K CA -0.604 55.728 56.287 0.076 0.000 0.808 488 K CB 2.252 34.779 32.500 0.046 0.000 1.189 488 K HN 0.754 nan 8.250 nan 0.000 0.428 489 M N 3.147 122.820 119.600 0.121 0.000 2.090 489 M HA 0.312 4.792 4.480 0.000 0.000 0.277 489 M C -1.728 174.618 176.300 0.077 0.000 0.935 489 M CA -0.593 54.795 55.300 0.146 0.000 0.966 489 M CB 1.046 33.796 32.600 0.250 0.000 1.635 489 M HN 0.483 nan 8.290 nan 0.000 0.446 490 N N 5.629 124.313 118.700 -0.026 0.000 2.422 490 N HA 0.312 5.052 4.740 0.000 0.000 0.266 490 N C -0.343 174.972 175.510 -0.324 0.000 1.007 490 N CA -0.166 52.769 53.050 -0.192 0.000 0.941 490 N CB 0.846 39.231 38.487 -0.170 0.000 1.115 490 N HN 0.732 nan 8.380 nan 0.000 0.492 491 F N -0.605 118.996 119.950 -0.582 0.000 2.682 491 F HA 0.531 5.058 4.527 0.000 0.000 0.308 491 F C 0.731 175.970 175.800 -0.936 0.000 1.093 491 F CA -1.102 56.314 58.000 -0.974 0.000 1.244 491 F CB -0.199 37.763 39.000 -1.730 0.000 1.052 491 F HN 0.274 nan 8.300 nan 0.000 0.573 492 A N 0.581 122.670 122.820 -1.217 0.000 2.546 492 A HA 0.396 4.716 4.320 0.000 0.000 0.243 492 A C 1.391 178.225 177.584 -1.249 0.000 1.063 492 A CA 0.708 51.627 52.037 -1.864 0.000 0.757 492 A CB -0.468 17.508 19.000 -1.706 0.000 0.991 492 A HN 0.736 nan 8.150 nan 0.000 0.503 493 S N -0.209 114.500 115.700 -1.653 0.000 3.380 493 S HA -0.135 4.335 4.470 0.000 0.000 0.300 493 S C 0.270 174.755 174.600 -0.192 0.000 1.255 493 S CA 1.553 59.392 58.200 -0.602 0.000 0.963 493 S CB -1.372 61.636 63.200 -0.319 0.000 1.106 493 S HN 0.885 nan 8.310 nan 0.000 0.629 494 Q N 0.244 119.952 119.800 -0.154 0.000 2.248 494 Q HA 0.711 5.051 4.340 0.000 0.000 0.263 494 Q C 0.236 176.453 176.000 0.362 0.000 1.007 494 Q CA -0.584 55.265 55.803 0.077 0.000 0.877 494 Q CB 1.677 30.393 28.738 -0.037 0.000 1.315 494 Q HN 0.412 nan 8.270 nan 0.000 0.454 495 V N 0.720 120.870 119.914 0.394 0.000 2.547 495 V HA 0.499 4.619 4.120 0.000 0.000 0.299 495 V C -0.825 175.576 176.094 0.513 0.000 1.040 495 V CA -0.829 61.730 62.300 0.431 0.000 0.913 495 V CB 1.077 33.059 31.823 0.265 0.000 0.992 495 V HN 0.670 nan 8.190 nan 0.000 0.449 496 F N 6.325 126.352 119.950 0.128 0.000 2.506 496 F HA 0.467 4.994 4.527 0.000 0.000 0.371 496 F C 0.459 176.337 175.800 0.130 0.000 1.078 496 F CA 0.362 58.266 58.000 -0.159 0.000 1.195 496 F CB 0.183 38.817 39.000 -0.611 0.000 1.099 496 F HN 0.631 nan 8.300 nan 0.000 0.548 497 K N 3.162 123.503 120.400 -0.099 0.000 2.346 497 K HA 0.311 4.631 4.320 0.000 0.000 0.238 497 K C 1.038 177.391 176.600 -0.412 0.000 1.039 497 K CA -0.772 55.403 56.287 -0.187 0.000 0.861 497 K CB 1.592 34.002 32.500 -0.150 0.000 1.278 497 K HN 0.465 nan 8.250 nan 0.000 0.460 498 T N 1.339 115.750 114.554 -0.240 0.000 2.759 498 T HA -0.192 4.158 4.350 0.000 0.000 0.269 498 T C 1.532 176.081 174.700 -0.251 0.000 1.042 498 T CA 1.904 63.884 62.100 -0.200 0.000 1.140 498 T CB -0.216 68.588 68.868 -0.106 0.000 0.864 498 T HN 0.709 nan 8.240 nan 0.000 0.455 499 E N 0.889 120.899 120.200 -0.317 0.000 2.153 499 E HA -0.241 4.109 4.350 0.000 0.000 0.194 499 E C 1.683 178.097 176.600 -0.311 0.000 0.988 499 E CA 1.521 57.736 56.400 -0.309 0.000 0.811 499 E CB -0.564 28.925 29.700 -0.351 0.000 0.746 499 E HN 0.699 nan 8.360 nan 0.000 0.466 500 H N 0.656 119.553 119.070 -0.289 0.000 2.363 500 H HA -0.005 4.551 4.556 0.000 0.000 0.301 500 H C 2.123 177.294 175.328 -0.262 0.000 1.074 500 H CA 1.342 57.214 56.048 -0.294 0.000 1.354 500 H CB 0.084 29.519 29.762 -0.545 0.000 1.397 500 H HN 0.267 nan 8.280 nan 0.000 0.516 501 E N 1.395 121.416 120.200 -0.298 0.000 2.110 501 E HA -0.197 4.153 4.350 0.000 0.000 0.193 501 E C 2.151 178.736 176.600 -0.025 0.000 0.988 501 E CA 1.029 57.425 56.400 -0.006 0.000 0.804 501 E CB 0.129 29.851 29.700 0.038 0.000 0.745 501 E HN 0.317 nan 8.360 nan 0.000 0.458 502 K N 0.169 120.524 120.400 -0.075 0.000 2.057 502 K HA -0.221 4.099 4.320 0.000 0.000 0.207 502 K C 2.175 178.751 176.600 -0.040 0.000 1.049 502 K CA 1.671 57.916 56.287 -0.070 0.000 0.931 502 K CB 0.016 32.472 32.500 -0.073 0.000 0.714 502 K HN 0.182 nan 8.250 nan 0.000 0.440 503 Q N 0.028 119.829 119.800 0.001 0.000 2.124 503 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 503 Q C 2.100 178.137 176.000 0.062 0.000 0.977 503 Q CA 1.528 57.359 55.803 0.047 0.000 0.850 503 Q CB 0.060 28.859 28.738 0.103 0.000 0.901 503 Q HN 0.149 nan 8.270 nan 0.000 0.429 504 V N 1.218 121.182 119.914 0.084 0.000 2.343 504 V HA -0.272 3.848 4.120 0.000 0.000 0.247 504 V C 1.971 178.057 176.094 -0.014 0.000 1.051 504 V CA 1.844 64.199 62.300 0.091 0.000 1.036 504 V CB -0.396 31.522 31.823 0.158 0.000 0.654 504 V HN 0.291 nan 8.190 nan 0.000 0.451 505 K N -0.190 120.132 120.400 -0.130 0.000 2.147 505 K HA -0.186 4.134 4.320 0.000 0.000 0.205 505 K C 2.042 178.563 176.600 -0.132 0.000 1.049 505 K CA 1.586 57.705 56.287 -0.280 0.000 0.936 505 K CB -0.133 32.124 32.500 -0.405 0.000 0.722 505 K HN 0.548 nan 8.250 nan 0.000 0.446 506 E N 0.293 120.453 120.200 -0.067 0.000 2.371 506 E HA 0.043 4.393 4.350 0.000 0.000 0.194 506 E C 0.141 176.737 176.600 -0.006 0.000 1.012 506 E CA -0.168 56.214 56.400 -0.031 0.000 0.860 506 E CB 0.341 30.032 29.700 -0.014 0.000 0.811 506 E HN 0.242 nan 8.360 nan 0.000 0.502 507 A N 1.123 123.949 122.820 0.009 0.000 2.386 507 A HA 0.044 4.364 4.320 0.000 0.000 0.248 507 A C 0.377 177.951 177.584 -0.016 0.000 1.082 507 A CA -0.233 51.822 52.037 0.031 0.000 0.789 507 A CB 0.407 19.452 19.000 0.074 0.000 1.025 507 A HN 0.002 nan 8.150 nan 0.000 0.490 508 D N -1.035 119.355 120.400 -0.018 0.000 2.338 508 D HA 0.136 4.777 4.640 0.000 0.000 0.208 508 D C -0.734 175.271 176.300 -0.493 0.000 0.997 508 D CA 1.436 55.328 54.000 -0.180 0.000 0.880 508 D CB 0.214 40.971 40.800 -0.072 0.000 0.980 508 D HN 0.565 nan 8.370 nan 0.000 0.509 509 Y N -0.281 119.955 120.300 -0.108 0.000 2.504 509 Y HA 0.480 5.030 4.550 0.000 0.000 0.344 509 Y C -0.397 175.487 175.900 -0.027 0.000 1.023 509 Y CA -0.830 57.121 58.100 -0.248 0.000 1.020 509 Y CB 2.209 40.402 38.460 -0.444 0.000 1.282 509 Y HN -0.340 nan 8.280 nan 0.000 0.454 510 I N 4.532 125.222 120.570 0.199 0.000 2.466 510 I HA 0.457 4.627 4.170 0.000 0.000 0.289 510 I C -1.045 175.195 176.117 0.204 0.000 1.026 510 I CA -0.551 60.903 61.300 0.258 0.000 1.078 510 I CB 1.762 39.977 38.000 0.360 0.000 1.249 510 I HN 0.433 nan 8.210 nan 0.000 0.429 511 I N 5.369 126.031 120.570 0.153 0.000 2.362 511 I HA 0.371 4.541 4.170 0.000 0.000 0.289 511 I C -0.431 175.675 176.117 -0.019 0.000 0.994 511 I CA -0.193 61.109 61.300 0.004 0.000 1.158 511 I CB 1.861 39.904 38.000 0.071 0.000 1.315 511 I HN 0.485 nan 8.210 nan 0.000 0.451 512 T N 4.435 118.882 114.554 -0.178 0.000 2.812 512 T HA 0.515 4.865 4.350 0.000 0.000 0.282 512 T C 0.153 174.831 174.700 -0.037 0.000 0.990 512 T CA -0.639 61.452 62.100 -0.015 0.000 0.960 512 T CB 1.684 70.585 68.868 0.055 0.000 0.948 512 T HN 0.732 nan 8.240 nan 0.000 0.438 513 G N 1.172 110.043 108.800 0.118 0.000 2.348 513 G HA2 0.530 4.490 3.960 0.000 0.000 0.312 513 G HA3 0.530 4.490 3.960 0.000 0.000 0.312 513 G C -0.552 174.505 174.900 0.263 0.000 1.126 513 G CA -0.438 44.733 45.100 0.119 0.000 0.865 513 G HN 0.654 nan 8.290 nan 0.000 0.474 514 S N 0.788 116.608 115.700 0.200 0.000 2.472 514 S HA 0.627 5.097 4.470 0.000 0.000 0.303 514 S C -1.482 173.311 174.600 0.321 0.000 1.099 514 S CA -0.690 57.711 58.200 0.335 0.000 1.077 514 S CB 1.108 64.477 63.200 0.281 0.000 1.031 514 S HN 0.590 nan 8.310 nan 0.000 0.487 515 Y N 5.330 125.757 120.300 0.212 0.000 2.326 515 Y HA 0.599 5.149 4.550 0.000 0.000 0.329 515 Y C -0.870 175.074 175.900 0.073 0.000 0.973 515 Y CA -0.646 57.529 58.100 0.126 0.000 1.162 515 Y CB 1.277 39.806 38.460 0.114 0.000 1.147 515 Y HN 0.638 nan 8.280 nan 0.000 0.456 516 V N 4.206 123.900 119.914 -0.367 0.000 3.007 516 V HA 0.697 4.817 4.120 0.000 0.000 0.311 516 V C -1.094 174.750 176.094 -0.417 0.000 1.120 516 V CA -0.564 61.547 62.300 -0.315 0.000 0.980 516 V CB 1.089 32.868 31.823 -0.074 0.000 1.033 516 V HN 0.623 nan 8.190 nan 0.000 0.429 517 V N 1.637 121.386 119.914 -0.274 0.000 3.064 517 V HA 0.294 4.414 4.120 0.000 0.000 0.215 517 V C 1.083 177.168 176.094 -0.015 0.000 1.167 517 V CA 0.677 62.895 62.300 -0.135 0.000 1.286 517 V CB -0.106 31.660 31.823 -0.095 0.000 1.103 517 V HN 0.973 nan 8.190 nan 0.000 0.510 518 K N 2.349 122.736 120.400 -0.022 0.000 2.349 518 K HA 0.085 4.405 4.320 0.000 0.000 0.288 518 K C -0.256 176.329 176.600 -0.025 0.000 1.058 518 K CA -0.115 56.162 56.287 -0.017 0.000 0.953 518 K CB 0.085 32.568 32.500 -0.029 0.000 0.997 518 K HN 0.352 nan 8.250 nan 0.000 0.477 519 N N 3.755 122.456 118.700 0.001 0.000 2.431 519 N HA -0.035 4.705 4.740 0.000 0.000 0.265 519 N C -1.353 174.135 175.510 -0.036 0.000 1.184 519 N CA -0.172 52.879 53.050 0.000 0.000 0.943 519 N CB 0.638 39.160 38.487 0.059 0.000 1.080 519 N HN 0.520 nan 8.380 nan 0.000 0.477 520 D N 2.938 123.305 120.400 -0.056 0.000 2.772 520 D HA 0.252 4.892 4.640 0.000 0.000 0.326 520 D C -2.613 173.642 176.300 -0.075 0.000 1.207 520 D CA -1.484 52.477 54.000 -0.064 0.000 0.777 520 D CB 0.166 40.927 40.800 -0.066 0.000 1.169 520 D HN 0.296 nan 8.370 nan 0.000 0.506 521 P HA 0.109 nan 4.420 nan 0.000 0.272 521 P C 0.040 177.296 177.300 -0.074 0.000 1.230 521 P CA -0.500 62.547 63.100 -0.088 0.000 0.788 521 P CB 1.320 32.954 31.700 -0.109 0.000 0.949 522 V N 2.396 122.269 119.914 -0.069 0.000 2.455 522 V HA 0.217 4.337 4.120 0.000 0.000 0.273 522 V C 0.628 176.686 176.094 -0.059 0.000 1.045 522 V CA -0.101 62.166 62.300 -0.055 0.000 0.976 522 V CB 0.954 32.751 31.823 -0.043 0.000 0.993 522 V HN 0.429 nan 8.190 nan 0.000 0.475 523 V N 6.217 126.099 119.914 -0.054 0.000 2.760 523 V HA 0.627 4.747 4.120 0.000 0.000 0.309 523 V C -0.987 175.080 176.094 -0.045 0.000 1.077 523 V CA -0.490 61.777 62.300 -0.055 0.000 0.910 523 V CB 2.353 34.139 31.823 -0.061 0.000 1.008 523 V HN 0.930 nan 8.190 nan 0.000 0.424 524 N N 4.481 123.155 118.700 -0.043 0.000 2.410 524 N HA 0.301 5.041 4.740 0.000 0.000 0.287 524 N C -0.747 174.741 175.510 -0.037 0.000 1.044 524 N CA -0.342 52.686 53.050 -0.037 0.000 0.881 524 N CB 1.729 40.197 38.487 -0.032 0.000 1.405 524 N HN 0.869 nan 8.380 nan 0.000 0.490 525 D N 1.792 122.171 120.400 -0.035 0.000 2.701 525 D HA -0.194 4.446 4.640 0.000 0.000 0.235 525 D C 1.063 177.340 176.300 -0.038 0.000 1.155 525 D CA 1.911 55.891 54.000 -0.034 0.000 0.649 525 D CB -1.045 39.737 40.800 -0.030 0.000 1.050 525 D HN 1.040 nan 8.370 nan 0.000 0.425 526 G N -2.218 106.557 108.800 -0.043 0.000 2.179 526 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 526 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 526 G C 0.381 175.249 174.900 -0.054 0.000 0.977 526 G CA 0.274 45.345 45.100 -0.049 0.000 0.641 526 G HN 0.847 nan 8.290 nan 0.000 0.533 527 V N 2.333 122.216 119.914 -0.052 0.000 2.350 527 V HA 0.476 4.596 4.120 0.000 0.000 0.276 527 V C 1.018 177.073 176.094 -0.064 0.000 1.028 527 V CA -0.737 61.529 62.300 -0.057 0.000 0.860 527 V CB 1.357 33.151 31.823 -0.049 0.000 0.990 527 V HN 0.331 nan 8.190 nan 0.000 0.453 528 I N 3.845 124.368 120.570 -0.080 0.000 2.648 528 I HA 0.088 4.258 4.170 0.000 0.000 0.284 528 I C 0.491 176.559 176.117 -0.082 0.000 1.153 528 I CA 0.135 61.380 61.300 -0.091 0.000 1.426 528 I CB 0.481 38.405 38.000 -0.126 0.000 1.381 528 I HN 0.556 nan 8.210 nan 0.000 0.571 529 D N 5.824 126.181 120.400 -0.071 0.000 2.365 529 D HA 0.070 4.710 4.640 0.000 0.000 0.237 529 D C 0.094 176.357 176.300 -0.062 0.000 1.190 529 D CA -0.078 53.888 54.000 -0.057 0.000 0.867 529 D CB 0.597 41.372 40.800 -0.043 0.000 1.050 529 D HN 0.365 nan 8.370 nan 0.000 0.491 530 D N 1.984 122.344 120.400 -0.067 0.000 2.340 530 D HA -0.042 4.598 4.640 0.000 0.000 0.217 530 D C 1.515 177.785 176.300 -0.050 0.000 1.081 530 D CA 0.302 54.257 54.000 -0.075 0.000 0.842 530 D CB 0.474 41.212 40.800 -0.103 0.000 0.934 530 D HN 0.498 nan 8.370 nan 0.000 0.511 531 T N -1.876 112.659 114.554 -0.032 0.000 3.100 531 T HA 0.115 4.465 4.350 0.000 0.000 0.253 531 T C 1.133 175.835 174.700 0.002 0.000 1.118 531 T CA -0.232 61.860 62.100 -0.015 0.000 1.058 531 T CB -0.008 68.852 68.868 -0.013 0.000 0.953 531 T HN -0.024 nan 8.240 nan 0.000 0.515 532 I N 3.434 124.007 120.570 0.004 0.000 2.668 532 I HA 0.034 4.204 4.170 0.000 0.000 0.285 532 I C 1.207 177.353 176.117 0.048 0.000 1.168 532 I CA 0.102 61.417 61.300 0.025 0.000 1.424 532 I CB 0.867 38.883 38.000 0.026 0.000 1.377 532 I HN 0.356 nan 8.210 nan 0.000 0.560 533 S N 2.048 117.785 115.700 0.060 0.000 2.701 533 S HA 0.190 4.660 4.470 0.000 0.000 0.242 533 S C -0.104 174.555 174.600 0.099 0.000 1.025 533 S CA -0.651 57.596 58.200 0.078 0.000 1.016 533 S CB -0.237 62.999 63.200 0.060 0.000 0.977 533 S HN 0.728 nan 8.310 nan 0.000 0.546 534 D N 1.636 122.098 120.400 0.105 0.000 2.624 534 D HA 0.448 5.088 4.640 0.000 0.000 0.257 534 D C 0.803 177.208 176.300 0.174 0.000 1.167 534 D CA -0.195 53.880 54.000 0.124 0.000 1.086 534 D CB 0.280 41.140 40.800 0.099 0.000 1.210 534 D HN 0.100 nan 8.370 nan 0.000 0.631 535 S N -1.799 114.017 115.700 0.193 0.000 2.557 535 S HA 0.065 4.535 4.470 0.000 0.000 0.223 535 S C 1.369 176.161 174.600 0.319 0.000 0.969 535 S CA 0.256 58.624 58.200 0.279 0.000 0.927 535 S CB -0.802 62.543 63.200 0.243 0.000 0.806 535 S HN 0.465 nan 8.310 nan 0.000 0.489 536 S N 1.721 117.544 115.700 0.205 0.000 2.447 536 S HA 0.101 4.571 4.470 0.000 0.000 0.233 536 S C 1.029 175.689 174.600 0.100 0.000 1.006 536 S CA 0.389 58.681 58.200 0.154 0.000 0.957 536 S CB -0.285 62.971 63.200 0.092 0.000 0.773 536 S HN 0.349 nan 8.310 nan 0.000 0.507 537 K N 0.978 121.437 120.400 0.098 0.000 2.972 537 K HA 0.171 4.491 4.320 0.000 0.000 0.209 537 K C 0.838 177.442 176.600 0.008 0.000 1.128 537 K CA -0.223 56.050 56.287 -0.022 0.000 1.024 537 K CB -0.215 32.278 32.500 -0.011 0.000 0.754 537 K HN 0.670 nan 8.250 nan 0.000 0.454 538 W N -0.027 121.365 121.300 0.154 0.000 2.350 538 W HA -0.161 4.499 4.660 0.000 0.000 0.289 538 W C 1.034 177.724 176.519 0.286 0.000 1.215 538 W CA 0.984 58.469 57.345 0.233 0.000 1.236 538 W CB -0.841 28.755 29.460 0.227 0.000 1.130 538 W HN 0.083 nan 8.180 nan 0.000 0.541 539 A N 1.432 123.950 122.820 -0.504 0.000 2.070 539 A HA -0.151 4.169 4.320 0.000 0.000 0.220 539 A C 2.078 179.709 177.584 0.079 0.000 1.159 539 A CA 2.868 54.705 52.037 -0.333 0.000 0.656 539 A CB -0.964 17.562 19.000 -0.790 0.000 0.800 539 A HN 0.501 nan 8.150 nan 0.000 0.453 540 T N -5.258 109.305 114.554 0.015 0.000 3.098 540 T HA 0.101 4.451 4.350 0.000 0.000 0.246 540 T C 1.616 176.324 174.700 0.013 0.000 0.983 540 T CA 0.820 62.925 62.100 0.007 0.000 1.094 540 T CB -0.489 68.327 68.868 -0.087 0.000 1.035 540 T HN -0.033 nan 8.240 nan 0.000 0.456 541 V N 1.139 121.075 119.914 0.036 0.000 2.295 541 V HA -0.014 4.106 4.120 0.000 0.000 0.246 541 V C 2.219 178.313 176.094 0.001 0.000 1.049 541 V CA 1.898 64.206 62.300 0.013 0.000 1.024 541 V CB -0.907 30.952 31.823 0.059 0.000 0.648 541 V HN 0.411 nan 8.190 nan 0.000 0.447 542 F N 2.106 122.033 119.950 -0.039 0.000 2.084 542 F HA -0.037 4.490 4.527 0.000 0.000 0.296 542 F C 0.065 175.644 175.800 -0.368 0.000 1.111 542 F CA 1.739 59.631 58.000 -0.180 0.000 1.224 542 F CB -1.371 37.525 39.000 -0.174 0.000 0.991 542 F HN 0.218 nan 8.300 nan 0.000 0.471 543 P HA -0.154 nan 4.420 nan 0.000 0.221 543 P C 1.300 178.705 177.300 0.175 0.000 1.150 543 P CA 1.569 64.682 63.100 0.022 0.000 0.800 543 P CB -0.235 31.603 31.700 0.230 0.000 0.787 544 R N -0.051 120.521 120.500 0.119 0.000 2.092 544 R HA -0.008 4.332 4.340 0.000 0.000 0.231 544 R C 2.464 178.611 176.300 -0.255 0.000 1.119 544 R CA 1.398 57.491 56.100 -0.012 0.000 0.970 544 R CB -0.788 29.424 30.300 -0.147 0.000 0.864 544 R HN 0.144 nan 8.270 nan 0.000 0.440 545 A N 0.562 123.099 122.820 -0.471 0.000 1.930 545 A HA -0.089 4.231 4.320 0.000 0.000 0.217 545 A C 2.299 179.277 177.584 -1.011 0.000 1.175 545 A CA 1.137 52.636 52.037 -0.897 0.000 0.627 545 A CB -0.392 17.764 19.000 -1.407 0.000 0.815 545 A HN 0.100 nan 8.150 nan 0.000 0.443 546 V N 0.016 119.494 119.914 -0.727 0.000 2.295 546 V HA -0.337 3.783 4.120 0.000 0.000 0.246 546 V C 2.596 178.494 176.094 -0.326 0.000 1.049 546 V CA 2.323 64.451 62.300 -0.287 0.000 1.024 546 V CB -0.737 31.128 31.823 0.070 0.000 0.648 546 V HN 0.735 nan 8.190 nan 0.000 0.447 547 M N -0.009 119.311 119.600 -0.467 0.000 2.080 547 M HA -0.259 4.221 4.480 0.000 0.000 0.260 547 M C 2.347 178.313 176.300 -0.555 0.000 1.068 547 M CA 2.301 57.028 55.300 -0.955 0.000 1.109 547 M CB -0.283 31.963 32.600 -0.590 0.000 1.342 547 M HN 0.281 nan 8.290 nan 0.000 0.405 548 K N 0.065 120.247 120.400 -0.363 0.000 2.026 548 K HA -0.153 4.167 4.320 0.000 0.000 0.208 548 K C 1.809 178.293 176.600 -0.194 0.000 1.048 548 K CA 1.596 57.730 56.287 -0.255 0.000 0.929 548 K CB -0.239 32.117 32.500 -0.239 0.000 0.713 548 K HN 0.450 nan 8.250 nan 0.000 0.439 549 A N 0.927 123.646 122.820 -0.168 0.000 1.933 549 A HA -0.079 4.241 4.320 0.000 0.000 0.218 549 A C 2.310 179.953 177.584 0.098 0.000 1.175 549 A CA 1.803 53.864 52.037 0.041 0.000 0.628 549 A CB -0.763 18.335 19.000 0.163 0.000 0.814 549 A HN 0.500 nan 8.150 nan 0.000 0.444 550 A N -0.201 122.590 122.820 -0.047 0.000 1.873 550 A HA -0.013 4.308 4.320 0.000 0.000 0.215 550 A C 2.161 179.728 177.584 -0.028 0.000 1.186 550 A CA 1.456 53.487 52.037 -0.010 0.000 0.616 550 A CB -0.603 18.350 19.000 -0.079 0.000 0.823 550 A HN 0.463 nan 8.150 nan 0.000 0.442 551 L N -0.958 120.188 121.223 -0.129 0.000 2.093 551 L HA -0.222 4.118 4.340 0.000 0.000 0.208 551 L C 2.863 179.681 176.870 -0.086 0.000 1.085 551 L CA 1.726 56.511 54.840 -0.092 0.000 0.755 551 L CB -0.503 41.484 42.059 -0.119 0.000 0.904 551 L HN 0.575 nan 8.230 nan 0.000 0.435 552 Q N -0.252 119.470 119.800 -0.129 0.000 2.170 552 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 552 Q C 1.237 177.041 176.000 -0.327 0.000 0.976 552 Q CA 1.517 57.179 55.803 -0.235 0.000 0.858 552 Q CB 0.107 28.658 28.738 -0.312 0.000 0.907 552 Q HN 0.597 nan 8.270 nan 0.000 0.433 553 H N -0.224 118.826 119.070 -0.032 0.000 2.520 553 H HA 0.221 4.777 4.556 0.000 0.000 0.284 553 H C -0.453 174.857 175.328 -0.030 0.000 1.037 553 H CA -0.073 55.961 56.048 -0.023 0.000 1.168 553 H CB 0.523 30.278 29.762 -0.012 0.000 1.497 553 H HN 0.235 nan 8.280 nan 0.000 0.547 554 N N 1.522 120.241 118.700 0.032 0.000 2.735 554 N HA -0.170 4.570 4.740 0.000 0.000 0.248 554 N C -1.009 174.501 175.510 -0.001 0.000 1.083 554 N CA 0.633 53.689 53.050 0.009 0.000 0.703 554 N CB -0.605 37.882 38.487 0.000 0.000 1.005 554 N HN 0.341 nan 8.380 nan 0.000 0.550 555 K N 0.560 120.970 120.400 0.018 0.000 2.201 555 K HA 0.405 4.725 4.320 0.000 0.000 0.278 555 K C -2.227 174.377 176.600 0.007 0.000 1.027 555 K CA -1.715 54.558 56.287 -0.024 0.000 0.909 555 K CB 0.628 33.144 32.500 0.026 0.000 1.062 555 K HN -0.040 nan 8.250 nan 0.000 0.465 556 P HA 0.010 nan 4.420 nan 0.000 0.261 556 P C -0.867 176.548 177.300 0.192 0.000 1.183 556 P CA 0.252 63.336 63.100 -0.028 0.000 0.761 556 P CB 0.081 31.530 31.700 -0.417 0.000 0.785 557 F N 4.706 124.785 119.950 0.216 0.000 2.561 557 F HA 0.577 5.104 4.527 0.000 0.000 0.313 557 F C -1.548 174.397 175.800 0.240 0.000 1.126 557 F CA -1.020 57.118 58.000 0.230 0.000 0.918 557 F CB 1.585 40.651 39.000 0.109 0.000 1.199 557 F HN 0.140 nan 8.300 nan 0.000 0.444 558 V N 7.952 127.564 119.914 -0.504 0.000 2.638 558 V HA 0.559 4.679 4.120 0.000 0.000 0.306 558 V C -2.075 173.501 176.094 -0.863 0.000 1.052 558 V CA -0.709 61.268 62.300 -0.538 0.000 0.885 558 V CB 1.854 33.408 31.823 -0.449 0.000 0.999 558 V HN 0.767 nan 8.190 nan 0.000 0.424 559 L N 7.675 128.525 121.223 -0.621 0.000 2.272 559 L HA 0.595 4.935 4.340 0.000 0.000 0.289 559 L C -0.478 176.189 176.870 -0.338 0.000 1.032 559 L CA -0.284 54.237 54.840 -0.532 0.000 0.810 559 L CB 1.326 43.071 42.059 -0.524 0.000 1.205 559 L HN 0.948 nan 8.230 nan 0.000 0.422 560 M N 4.732 124.173 119.600 -0.265 0.000 2.101 560 M HA 0.219 4.699 4.480 0.000 0.000 0.340 560 M C -0.354 175.879 176.300 -0.112 0.000 1.057 560 M CA -0.198 54.998 55.300 -0.174 0.000 0.984 560 M CB 1.336 33.859 32.600 -0.129 0.000 1.560 560 M HN 0.722 nan 8.290 nan 0.000 0.435 561 S N 4.696 120.325 115.700 -0.118 0.000 2.505 561 S HA 0.316 4.786 4.470 0.000 0.000 0.276 561 S C 0.628 175.200 174.600 -0.045 0.000 1.274 561 S CA -0.542 57.621 58.200 -0.063 0.000 1.053 561 S CB 0.416 63.557 63.200 -0.098 0.000 0.919 561 S HN 0.909 nan 8.310 nan 0.000 0.490 562 L N 3.908 125.171 121.223 0.066 0.000 2.357 562 L HA 0.325 4.665 4.340 0.000 0.000 0.211 562 L C 2.213 179.224 176.870 0.234 0.000 1.075 562 L CA 0.122 55.064 54.840 0.171 0.000 0.830 562 L CB -0.131 42.118 42.059 0.316 0.000 0.996 562 L HN 0.645 nan 8.230 nan 0.000 0.467 563 R N -0.407 120.169 120.500 0.125 0.000 2.091 563 R HA 0.234 4.574 4.340 0.000 0.000 0.121 563 R C -0.074 176.241 176.300 0.024 0.000 1.812 563 R CA -0.567 55.602 56.100 0.116 0.000 1.565 563 R CB 0.398 30.586 30.300 -0.187 0.000 1.305 563 R HN 0.030 nan 8.270 nan 0.000 0.467 564 N N 2.232 120.896 118.700 -0.060 0.000 2.518 564 N HA 0.093 4.833 4.740 0.000 0.000 0.266 564 N C -1.994 173.401 175.510 -0.193 0.000 1.196 564 N CA -1.313 51.688 53.050 -0.082 0.000 0.947 564 N CB 1.192 39.719 38.487 0.067 0.000 1.098 564 N HN 0.340 nan 8.380 nan 0.000 0.450 565 P HA 0.005 nan 4.420 nan 0.000 0.249 565 P C 0.409 177.587 177.300 -0.203 0.000 1.229 565 P CA 0.617 63.538 63.100 -0.298 0.000 0.788 565 P CB 0.108 31.657 31.700 -0.251 0.000 1.072 566 Y N 2.093 122.444 120.300 0.086 0.000 2.403 566 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 566 Y C 2.046 178.001 175.900 0.091 0.000 1.143 566 Y CA 1.161 59.313 58.100 0.086 0.000 1.257 566 Y CB -1.530 36.963 38.460 0.054 0.000 0.984 566 Y HN 0.113 nan 8.280 nan 0.000 0.550 567 D N -0.232 120.284 120.400 0.193 0.000 2.378 567 D HA -0.103 4.537 4.640 0.000 0.000 0.222 567 D C 1.954 178.445 176.300 0.318 0.000 0.980 567 D CA 0.886 55.015 54.000 0.216 0.000 0.907 567 D CB -0.587 40.360 40.800 0.245 0.000 0.899 567 D HN 0.263 nan 8.370 nan 0.000 0.527 568 A N 1.079 124.061 122.820 0.269 0.000 1.978 568 A HA 0.012 4.332 4.320 0.000 0.000 0.220 568 A C 2.383 180.181 177.584 0.356 0.000 1.170 568 A CA 1.869 54.108 52.037 0.337 0.000 0.636 568 A CB -0.836 18.310 19.000 0.244 0.000 0.810 568 A HN 0.385 nan 8.150 nan 0.000 0.448 569 A N -0.238 122.722 122.820 0.234 0.000 2.216 569 A HA -0.064 4.256 4.320 0.000 0.000 0.214 569 A C 1.428 179.003 177.584 -0.015 0.000 1.160 569 A CA 1.214 53.315 52.037 0.108 0.000 0.725 569 A CB -0.437 18.602 19.000 0.066 0.000 0.784 569 A HN 0.524 nan 8.150 nan 0.000 0.472 570 N N -1.035 117.596 118.700 -0.115 0.000 2.398 570 N HA 0.127 4.867 4.740 0.000 0.000 0.188 570 N C -0.657 174.350 175.510 -0.838 0.000 1.122 570 N CA 0.504 53.241 53.050 -0.522 0.000 0.866 570 N CB 0.034 38.043 38.487 -0.796 0.000 0.970 570 N HN 0.469 nan 8.380 nan 0.000 0.462 571 F N -0.202 119.794 119.950 0.076 0.000 2.619 571 F HA 0.325 4.852 4.527 0.000 0.000 0.382 571 F C 1.165 177.022 175.800 0.095 0.000 1.466 571 F CA -0.702 57.352 58.000 0.090 0.000 1.137 571 F CB 0.330 39.419 39.000 0.147 0.000 1.205 571 F HN -0.131 nan 8.300 nan 0.000 0.525 572 E N 0.376 120.657 120.200 0.135 0.000 2.265 572 E HA -0.184 4.166 4.350 0.000 0.000 0.196 572 E C 1.111 177.774 176.600 0.106 0.000 0.996 572 E CA 1.258 57.724 56.400 0.110 0.000 0.832 572 E CB 0.139 29.851 29.700 0.020 0.000 0.756 572 E HN 0.543 nan 8.360 nan 0.000 0.491 573 E N 0.704 120.959 120.200 0.092 0.000 2.347 573 E HA 0.013 4.363 4.350 0.000 0.000 0.196 573 E C 0.378 177.038 176.600 0.101 0.000 1.008 573 E CA 0.373 56.810 56.400 0.061 0.000 0.852 573 E CB 0.100 29.805 29.700 0.009 0.000 0.783 573 E HN 0.157 nan 8.360 nan 0.000 0.505 574 A N 1.079 124.011 122.820 0.188 0.000 2.445 574 A HA 0.056 4.376 4.320 0.000 0.000 0.242 574 A C 0.692 178.392 177.584 0.192 0.000 1.075 574 A CA 0.029 52.215 52.037 0.248 0.000 0.777 574 A CB 0.436 19.659 19.000 0.372 0.000 1.013 574 A HN 0.071 nan 8.150 nan 0.000 0.493 575 K N 0.403 120.921 120.400 0.196 0.000 2.356 575 K HA 0.297 4.617 4.320 0.000 0.000 0.195 575 K C 0.267 176.934 176.600 0.112 0.000 1.037 575 K CA 1.013 57.384 56.287 0.139 0.000 1.014 575 K CB 0.336 32.916 32.500 0.132 0.000 0.815 575 K HN 0.734 nan 8.250 nan 0.000 0.507 576 A N 1.451 124.339 122.820 0.113 0.000 2.408 576 A HA 0.653 4.973 4.320 0.000 0.000 0.295 576 A C -1.696 175.866 177.584 -0.038 0.000 1.040 576 A CA -0.612 51.432 52.037 0.011 0.000 0.707 576 A CB 1.175 20.153 19.000 -0.037 0.000 1.235 576 A HN 0.155 nan 8.150 nan 0.000 0.418 577 L N 3.721 124.902 121.223 -0.070 0.000 2.543 577 L HA 0.805 5.145 4.340 0.000 0.000 0.265 577 L C -1.245 175.540 176.870 -0.141 0.000 0.945 577 L CA -0.519 54.262 54.840 -0.097 0.000 0.869 577 L CB 1.694 43.750 42.059 -0.004 0.000 1.294 577 L HN 0.851 nan 8.230 nan 0.000 0.405 578 I N 1.671 122.136 120.570 -0.176 0.000 2.934 578 I HA 0.997 5.167 4.170 0.000 0.000 0.306 578 I C -1.067 174.922 176.117 -0.214 0.000 1.110 578 I CA -0.741 60.446 61.300 -0.187 0.000 1.019 578 I CB 2.341 40.230 38.000 -0.186 0.000 1.227 578 I HN 0.635 nan 8.210 nan 0.000 0.434 579 A N 3.380 126.034 122.820 -0.277 0.000 2.355 579 A HA 0.679 4.999 4.320 0.000 0.000 0.317 579 A C 0.118 177.374 177.584 -0.547 0.000 1.094 579 A CA -0.085 51.680 52.037 -0.453 0.000 0.764 579 A CB 1.719 20.338 19.000 -0.636 0.000 1.230 579 A HN 1.346 nan 8.150 nan 0.000 0.448 580 V N -1.076 118.561 119.914 -0.462 0.000 3.548 580 V HA 0.244 4.364 4.120 0.000 0.000 0.279 580 V C 0.353 176.435 176.094 -0.019 0.000 1.446 580 V CA 0.589 62.768 62.300 -0.201 0.000 1.023 580 V CB -1.641 30.151 31.823 -0.053 0.000 0.820 580 V HN 1.208 nan 8.190 nan 0.000 0.438 581 Y N 0.097 120.417 120.300 0.034 0.000 4.177 581 Y HA 0.074 4.624 4.550 0.000 0.000 0.227 581 Y C 0.725 176.675 175.900 0.083 0.000 1.154 581 Y CA 0.697 58.824 58.100 0.045 0.000 1.887 581 Y CB -1.904 36.570 38.460 0.024 0.000 1.594 581 Y HN 0.805 nan 8.280 nan 0.000 0.668 582 G N -0.700 108.223 108.800 0.206 0.000 2.717 582 G HA2 0.464 4.424 3.960 0.000 0.000 0.300 582 G HA3 0.464 4.424 3.960 0.000 0.000 0.300 582 G C -0.347 174.649 174.900 0.160 0.000 1.424 582 G CA -0.375 44.818 45.100 0.155 0.000 1.033 582 G HN 0.405 nan 8.290 nan 0.000 0.577 583 F N 0.083 120.141 119.950 0.180 0.000 2.724 583 F HA 0.536 5.063 4.527 0.000 0.000 0.306 583 F C 0.770 176.677 175.800 0.179 0.000 1.100 583 F CA -0.769 57.366 58.000 0.225 0.000 1.255 583 F CB 0.248 39.492 39.000 0.405 0.000 1.072 583 F HN 0.154 nan 8.300 nan 0.000 0.589 584 K N 1.847 122.019 120.400 -0.380 0.000 2.326 584 K HA 0.449 4.769 4.320 0.000 0.000 0.275 584 K C 0.648 177.267 176.600 0.032 0.000 1.018 584 K CA 0.204 56.376 56.287 -0.191 0.000 0.962 584 K CB 0.981 33.297 32.500 -0.307 0.000 0.953 584 K HN 0.361 nan 8.250 nan 0.000 0.475 585 G N 1.125 109.978 108.800 0.088 0.000 3.019 585 G HA2 0.173 4.133 3.960 0.000 0.000 0.152 585 G HA3 0.173 4.133 3.960 0.000 0.000 0.152 585 G C -1.524 173.469 174.900 0.154 0.000 1.320 585 G CA -0.133 45.055 45.100 0.148 0.000 1.013 585 G HN 0.578 nan 8.290 nan 0.000 0.593 586 Y N 0.180 120.458 120.300 -0.036 0.000 2.350 586 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 586 Y C -0.289 175.534 175.900 -0.128 0.000 0.961 586 Y CA -0.635 57.362 58.100 -0.173 0.000 1.100 586 Y CB 1.624 39.887 38.460 -0.328 0.000 1.179 586 Y HN 0.701 nan 8.280 nan 0.000 0.454 587 A N 4.302 126.818 122.820 -0.506 0.000 2.547 587 A HA 0.436 4.756 4.320 0.000 0.000 0.297 587 A C -0.759 176.561 177.584 -0.441 0.000 1.056 587 A CA -0.839 50.991 52.037 -0.345 0.000 0.688 587 A CB 0.816 19.718 19.000 -0.165 0.000 1.282 587 A HN 0.911 nan 8.150 nan 0.000 0.400 588 N N 0.677 119.194 118.700 -0.306 0.000 2.721 588 N HA -0.229 4.511 4.740 0.000 0.000 0.249 588 N C 0.997 176.318 175.510 -0.315 0.000 1.072 588 N CA 2.491 55.402 53.050 -0.232 0.000 0.710 588 N CB -1.195 37.199 38.487 -0.155 0.000 0.993 588 N HN 2.377 nan 8.380 nan 0.000 0.547 589 G N -0.588 107.894 108.800 -0.530 0.000 2.162 589 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 589 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 589 G C -0.011 174.555 174.900 -0.556 0.000 0.976 589 G CA 0.715 45.543 45.100 -0.454 0.000 0.655 589 G HN 0.789 nan 8.290 nan 0.000 0.533 590 R N -0.598 119.425 120.500 -0.794 0.000 2.561 590 R HA 0.593 4.934 4.340 0.000 0.000 0.297 590 R C -0.704 175.338 176.300 -0.430 0.000 0.969 590 R CA -0.948 54.911 56.100 -0.402 0.000 0.879 590 R CB 0.882 31.060 30.300 -0.203 0.000 1.178 590 R HN 0.086 nan 8.270 nan 0.000 0.445 591 Y N 4.481 124.790 120.300 0.014 0.000 2.436 591 Y HA 0.089 4.639 4.550 0.000 0.000 0.336 591 Y C 1.174 177.073 175.900 -0.001 0.000 1.049 591 Y CA -0.106 58.053 58.100 0.098 0.000 1.294 591 Y CB 1.019 39.560 38.460 0.134 0.000 1.179 591 Y HN 0.515 nan 8.280 nan 0.000 0.520 592 L N 2.091 123.383 121.223 0.114 0.000 2.446 592 L HA 0.086 4.426 4.340 0.000 0.000 0.219 592 L C 0.438 177.319 176.870 0.019 0.000 1.116 592 L CA 0.777 55.635 54.840 0.029 0.000 0.844 592 L CB -0.046 42.002 42.059 -0.019 0.000 0.970 592 L HN 0.649 nan 8.230 nan 0.000 0.457 593 Q N -1.119 118.718 119.800 0.061 0.000 2.482 593 Q HA 0.246 4.586 4.340 0.000 0.000 0.286 593 Q C -2.123 173.903 176.000 0.044 0.000 1.007 593 Q CA -1.286 54.531 55.803 0.022 0.000 0.801 593 Q CB 3.031 31.748 28.738 -0.035 0.000 1.455 593 Q HN -0.283 nan 8.270 nan 0.000 0.398 594 P HA 0.063 nan 4.420 nan 0.000 0.261 594 P C -0.179 177.107 177.300 -0.023 0.000 1.268 594 P CA 0.529 63.599 63.100 -0.049 0.000 0.833 594 P CB 0.594 32.256 31.700 -0.064 0.000 1.231 595 N N 0.695 119.407 118.700 0.020 0.000 2.135 595 N HA -0.034 4.706 4.740 0.000 0.000 0.186 595 N C 1.930 177.457 175.510 0.028 0.000 1.027 595 N CA 0.997 54.071 53.050 0.040 0.000 0.849 595 N CB -0.942 37.589 38.487 0.073 0.000 1.002 595 N HN 0.128 nan 8.380 nan 0.000 0.425 596 I N 0.822 121.420 120.570 0.047 0.000 2.163 596 I HA -0.179 3.991 4.170 0.000 0.000 0.243 596 I C -0.796 175.334 176.117 0.021 0.000 1.085 596 I CA 1.241 62.572 61.300 0.052 0.000 1.347 596 I CB -0.992 37.068 38.000 0.101 0.000 1.044 596 I HN 0.094 nan 8.210 nan 0.000 0.408 597 P HA -0.183 nan 4.420 nan 0.000 0.216 597 P C 1.453 178.720 177.300 -0.056 0.000 1.150 597 P CA 1.831 64.887 63.100 -0.074 0.000 0.837 597 P CB -0.038 31.506 31.700 -0.261 0.000 0.786 598 A N -0.240 122.551 122.820 -0.048 0.000 1.902 598 A HA -0.095 4.225 4.320 0.000 0.000 0.217 598 A C 2.482 180.049 177.584 -0.028 0.000 1.181 598 A CA 2.097 54.115 52.037 -0.032 0.000 0.623 598 A CB -1.860 17.133 19.000 -0.013 0.000 0.818 598 A HN 0.281 nan 8.150 nan 0.000 0.443 599 G N -0.710 108.072 108.800 -0.031 0.000 2.402 599 G HA2 -0.070 3.890 3.960 0.000 0.000 0.216 599 G HA3 -0.070 3.890 3.960 0.000 0.000 0.216 599 G C 1.486 176.346 174.900 -0.066 0.000 1.162 599 G CA 1.188 46.253 45.100 -0.059 0.000 0.777 599 G HN 0.317 nan 8.290 nan 0.000 0.539 600 V N 1.385 121.290 119.914 -0.015 0.000 2.358 600 V HA -0.161 3.959 4.120 0.000 0.000 0.246 600 V C 2.964 179.125 176.094 0.112 0.000 1.047 600 V CA 1.599 63.931 62.300 0.054 0.000 1.035 600 V CB -0.353 31.532 31.823 0.104 0.000 0.658 600 V HN 0.266 nan 8.190 nan 0.000 0.452 601 M N 0.055 119.688 119.600 0.055 0.000 2.108 601 M HA -0.187 4.293 4.480 0.000 0.000 0.261 601 M C 2.422 178.737 176.300 0.025 0.000 1.066 601 M CA 2.350 57.683 55.300 0.055 0.000 1.107 601 M CB -1.448 31.155 32.600 0.006 0.000 1.356 601 M HN 0.426 nan 8.290 nan 0.000 0.406 602 A N 0.349 123.148 122.820 -0.035 0.000 1.902 602 A HA -0.128 4.192 4.320 0.000 0.000 0.217 602 A C 2.243 179.734 177.584 -0.155 0.000 1.181 602 A CA 1.366 53.356 52.037 -0.078 0.000 0.623 602 A CB -0.876 18.067 19.000 -0.093 0.000 0.818 602 A HN 0.454 nan 8.150 nan 0.000 0.443 603 I N -1.885 118.532 120.570 -0.254 0.000 2.264 603 I HA -0.244 3.926 4.170 0.000 0.000 0.248 603 I C 1.350 177.094 176.117 -0.621 0.000 1.111 603 I CA 1.277 62.243 61.300 -0.556 0.000 1.382 603 I CB -0.196 37.367 38.000 -0.728 0.000 1.060 603 I HN 0.302 nan 8.210 nan 0.000 0.418 604 F N 0.399 120.270 119.950 -0.132 0.000 2.660 604 F HA 0.313 4.840 4.527 0.000 0.000 0.302 604 F C 1.610 177.383 175.800 -0.045 0.000 1.103 604 F CA 0.301 58.261 58.000 -0.066 0.000 1.340 604 F CB 0.005 38.977 39.000 -0.047 0.000 1.048 604 F HN 0.110 nan 8.300 nan 0.000 0.551 605 G N 0.196 109.019 108.800 0.038 0.000 2.147 605 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 605 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 605 G C 0.908 175.830 174.900 0.037 0.000 1.005 605 G CA 0.167 45.283 45.100 0.028 0.000 0.713 605 G HN 0.303 nan 8.290 nan 0.000 0.515 606 Q N -1.031 118.796 119.800 0.045 0.000 2.194 606 Q HA 0.636 4.976 4.340 0.000 0.000 0.214 606 Q C 0.800 176.807 176.000 0.012 0.000 0.838 606 Q CA 0.918 56.740 55.803 0.031 0.000 0.972 606 Q CB 1.144 29.906 28.738 0.040 0.000 1.131 606 Q HN 1.389 nan 8.270 nan 0.000 0.498 607 A N 0.577 123.398 122.820 0.003 0.000 2.606 607 A HA 0.657 4.977 4.320 0.000 0.000 0.293 607 A C -1.376 176.200 177.584 -0.013 0.000 1.082 607 A CA -0.715 51.318 52.037 -0.007 0.000 0.685 607 A CB 1.549 20.542 19.000 -0.011 0.000 1.284 607 A HN 0.009 nan 8.150 nan 0.000 0.408 608 K N 1.823 122.216 120.400 -0.012 0.000 2.404 608 K HA 0.536 4.856 4.320 0.000 0.000 0.257 608 K C -2.756 173.834 176.600 -0.018 0.000 1.026 608 K CA -1.802 54.476 56.287 -0.015 0.000 0.951 608 K CB 0.814 33.308 32.500 -0.010 0.000 1.203 608 K HN 0.404 nan 8.250 nan 0.000 0.446 609 P HA 0.068 nan 4.420 nan 0.000 0.268 609 P C -0.737 176.548 177.300 -0.025 0.000 1.205 609 P CA -0.131 62.954 63.100 -0.025 0.000 0.771 609 P CB 0.814 32.487 31.700 -0.045 0.000 0.858 610 K N 1.019 121.411 120.400 -0.013 0.000 2.501 610 K HA 0.224 4.544 4.320 0.000 0.000 0.204 610 K C 0.853 177.444 176.600 -0.014 0.000 1.067 610 K CA -0.269 56.007 56.287 -0.018 0.000 1.060 610 K CB 1.051 33.543 32.500 -0.013 0.000 0.873 610 K HN 0.545 nan 8.250 nan 0.000 0.540 611 G N 1.578 110.379 108.800 0.003 0.000 2.467 611 G HA2 0.268 4.228 3.960 0.000 0.000 0.257 611 G HA3 0.268 4.228 3.960 0.000 0.000 0.257 611 G C -0.046 174.858 174.900 0.007 0.000 1.227 611 G CA 0.028 45.146 45.100 0.031 0.000 0.835 611 G HN 0.096 nan 8.290 nan 0.000 0.556 612 T N -0.411 114.155 114.554 0.019 0.000 2.900 612 T HA 0.554 4.904 4.350 0.000 0.000 0.295 612 T C 0.018 174.760 174.700 0.070 0.000 1.044 612 T CA -0.877 61.234 62.100 0.019 0.000 0.995 612 T CB 1.446 70.315 68.868 0.001 0.000 1.072 612 T HN 0.360 nan 8.240 nan 0.000 0.473 613 L N 3.727 125.018 121.223 0.114 0.000 2.540 613 L HA 0.225 4.565 4.340 0.000 0.000 0.276 613 L C -1.151 175.779 176.870 0.099 0.000 1.212 613 L CA -1.378 53.554 54.840 0.153 0.000 0.893 613 L CB 0.762 42.934 42.059 0.189 0.000 1.138 613 L HN 0.621 nan 8.230 nan 0.000 0.491 614 P HA 0.057 nan 4.420 nan 0.000 0.267 614 P C -0.438 176.911 177.300 0.082 0.000 1.289 614 P CA 0.311 63.434 63.100 0.038 0.000 0.866 614 P CB 0.467 32.146 31.700 -0.036 0.000 1.309 615 V N -4.078 115.910 119.914 0.123 0.000 3.078 615 V HA 0.573 4.693 4.120 0.000 0.000 0.311 615 V C -0.858 175.354 176.094 0.196 0.000 1.138 615 V CA -1.155 61.249 62.300 0.174 0.000 1.007 615 V CB 2.090 34.058 31.823 0.243 0.000 1.045 615 V HN -0.285 nan 8.190 nan 0.000 0.432 616 D N 2.407 122.928 120.400 0.201 0.000 2.345 616 D HA 0.386 5.026 4.640 0.000 0.000 0.247 616 D C -0.390 176.078 176.300 0.280 0.000 1.108 616 D CA 0.118 54.235 54.000 0.194 0.000 0.894 616 D CB 1.625 42.502 40.800 0.129 0.000 1.203 616 D HN 0.426 nan 8.370 nan 0.000 0.430 617 I N 3.605 124.332 120.570 0.263 0.000 2.330 617 I HA 0.206 4.376 4.170 0.000 0.000 0.286 617 I C -2.257 173.963 176.117 0.171 0.000 1.025 617 I CA -2.461 59.024 61.300 0.309 0.000 1.197 617 I CB 0.735 38.949 38.000 0.357 0.000 1.358 617 I HN -0.121 nan 8.210 nan 0.000 0.467 618 P HA 0.034 nan 4.420 nan 0.000 0.268 618 P C 0.199 177.505 177.300 0.010 0.000 1.205 618 P CA 0.075 63.196 63.100 0.035 0.000 0.771 618 P CB 0.644 32.342 31.700 -0.002 0.000 0.858 619 S N 1.718 117.396 115.700 -0.038 0.000 2.562 619 S HA 0.075 4.545 4.470 0.000 0.000 0.281 619 S C 1.248 175.820 174.600 -0.046 0.000 1.333 619 S CA -0.483 57.680 58.200 -0.062 0.000 1.052 619 S CB -0.006 63.143 63.200 -0.084 0.000 0.884 619 S HN 0.167 nan 8.310 nan 0.000 0.506 620 V N 4.040 123.923 119.914 -0.051 0.000 2.795 620 V HA -0.024 4.096 4.120 0.000 0.000 0.243 620 V C 2.559 178.616 176.094 -0.062 0.000 1.069 620 V CA 1.681 63.948 62.300 -0.055 0.000 1.089 620 V CB -0.629 31.155 31.823 -0.064 0.000 0.756 620 V HN 1.050 nan 8.190 nan 0.000 0.471 621 T N -2.185 112.328 114.554 -0.068 0.000 3.023 621 T HA 0.005 4.355 4.350 0.000 0.000 0.266 621 T C 0.830 175.494 174.700 -0.059 0.000 1.093 621 T CA 0.614 62.675 62.100 -0.065 0.000 1.129 621 T CB -0.085 68.742 68.868 -0.068 0.000 0.899 621 T HN 0.377 nan 8.240 nan 0.000 0.491 622 K N 2.343 122.706 120.400 -0.061 0.000 2.624 622 K HA 0.351 4.671 4.320 0.000 0.000 0.200 622 K C -3.125 173.444 176.600 -0.051 0.000 1.036 622 K CA -2.061 54.193 56.287 -0.055 0.000 1.029 622 K CB 1.809 34.273 32.500 -0.060 0.000 1.317 622 K HN 0.171 nan 8.250 nan 0.000 0.555 623 P HA -0.055 nan 4.420 nan 0.000 0.265 623 P C 0.882 178.159 177.300 -0.038 0.000 1.193 623 P CA 1.004 64.079 63.100 -0.042 0.000 0.765 623 P CB 0.772 32.449 31.700 -0.039 0.000 0.823 624 G N 1.620 110.398 108.800 -0.036 0.000 2.217 624 G HA2 -0.217 3.743 3.960 0.000 0.000 0.246 624 G HA3 -0.217 3.743 3.960 0.000 0.000 0.246 624 G C 0.333 175.213 174.900 -0.033 0.000 0.990 624 G CA -0.295 44.786 45.100 -0.031 0.000 0.627 624 G HN 0.533 nan 8.290 nan 0.000 0.522 625 N N 0.555 119.231 118.700 -0.041 0.000 2.495 625 N HA 0.618 5.358 4.740 0.000 0.000 0.280 625 N C -0.214 175.266 175.510 -0.049 0.000 1.168 625 N CA 0.194 53.216 53.050 -0.048 0.000 0.978 625 N CB 1.067 39.517 38.487 -0.061 0.000 1.191 625 N HN 0.095 nan 8.380 nan 0.000 0.497 626 T N 1.585 116.107 114.554 -0.052 0.000 2.749 626 T HA 0.184 4.535 4.350 0.000 0.000 0.287 626 T C 1.282 175.912 174.700 -0.116 0.000 0.970 626 T CA -0.428 61.642 62.100 -0.050 0.000 0.980 626 T CB 0.977 69.832 68.868 -0.021 0.000 0.924 626 T HN 0.312 nan 8.240 nan 0.000 0.456 627 L N 3.973 125.099 121.223 -0.161 0.000 2.049 627 L HA 0.246 4.586 4.340 0.000 0.000 0.203 627 L C -0.515 176.003 176.870 -0.587 0.000 1.074 627 L CA 1.611 56.218 54.840 -0.387 0.000 0.749 627 L CB -0.053 41.751 42.059 -0.425 0.000 0.907 627 L HN 0.589 nan 8.230 nan 0.000 0.439 628 Y N 0.622 120.882 120.300 -0.066 0.000 2.338 628 Y HA 0.522 5.072 4.550 0.000 0.000 0.333 628 Y C -2.321 173.567 175.900 -0.020 0.000 0.968 628 Y CA -3.328 54.698 58.100 -0.123 0.000 1.123 628 Y CB 0.898 39.346 38.460 -0.021 0.000 1.165 628 Y HN 0.041 nan 8.280 nan 0.000 0.452 629 P HA 0.192 nan 4.420 nan 0.000 0.282 629 P C -0.320 177.086 177.300 0.177 0.000 1.259 629 P CA -0.626 62.545 63.100 0.119 0.000 0.826 629 P CB 1.805 33.548 31.700 0.072 0.000 1.064 630 L N 1.563 122.871 121.223 0.141 0.000 2.640 630 L HA 0.128 4.468 4.340 0.000 0.000 0.280 630 L C 1.369 178.316 176.870 0.129 0.000 1.229 630 L CA 1.914 56.831 54.840 0.130 0.000 0.919 630 L CB -0.925 41.191 42.059 0.095 0.000 1.168 630 L HN 0.876 nan 8.230 nan 0.000 0.496 631 G N 2.492 111.368 108.800 0.128 0.000 2.213 631 G HA2 -0.337 3.623 3.960 0.000 0.000 0.226 631 G HA3 -0.337 3.623 3.960 0.000 0.000 0.226 631 G C -0.186 174.799 174.900 0.142 0.000 0.992 631 G CA 0.074 45.239 45.100 0.108 0.000 0.632 631 G HN 0.669 nan 8.290 nan 0.000 0.511 632 Y N 1.952 122.286 120.300 0.057 0.000 2.335 632 Y HA 0.507 5.057 4.550 0.000 0.000 0.331 632 Y C 0.637 176.546 175.900 0.015 0.000 1.094 632 Y CA 0.738 58.869 58.100 0.051 0.000 1.253 632 Y CB 1.275 39.795 38.460 0.100 0.000 1.203 632 Y HN 0.728 nan 8.280 nan 0.000 0.508 633 G N 5.706 114.168 108.800 -0.564 0.000 2.655 633 G HA2 0.449 4.409 3.960 0.000 0.000 0.296 633 G HA3 0.449 4.409 3.960 0.000 0.000 0.296 633 G C -2.290 172.314 174.900 -0.494 0.000 1.485 633 G CA -1.010 43.819 45.100 -0.452 0.000 0.869 633 G HN 0.700 nan 8.290 nan 0.000 0.540 634 L N 1.283 122.282 121.223 -0.373 0.000 2.331 634 L HA 0.490 4.830 4.340 0.000 0.000 0.275 634 L C 0.179 176.958 176.870 -0.151 0.000 1.022 634 L CA -1.297 53.385 54.840 -0.263 0.000 0.812 634 L CB 1.900 43.832 42.059 -0.212 0.000 1.257 634 L HN 0.523 nan 8.230 nan 0.000 0.435 635 N N 2.089 120.724 118.700 -0.108 0.000 2.452 635 N HA 0.039 4.779 4.740 0.000 0.000 0.266 635 N C 0.656 176.136 175.510 -0.050 0.000 1.175 635 N CA 0.276 53.288 53.050 -0.064 0.000 0.945 635 N CB 1.226 39.689 38.487 -0.040 0.000 1.063 635 N HN 0.714 nan 8.380 nan 0.000 0.472 636 I N 4.004 124.547 120.570 -0.044 0.000 2.493 636 I HA -0.176 3.994 4.170 0.000 0.000 0.254 636 I C 1.719 177.845 176.117 0.015 0.000 1.160 636 I CA 1.051 62.329 61.300 -0.037 0.000 1.445 636 I CB 0.228 38.196 38.000 -0.053 0.000 1.086 636 I HN 0.545 nan 8.210 nan 0.000 0.433 637 K N -0.857 119.562 120.400 0.032 0.000 2.186 637 K HA -0.048 4.272 4.320 0.000 0.000 0.202 637 K C 1.833 178.524 176.600 0.153 0.000 1.052 637 K CA 1.326 57.663 56.287 0.083 0.000 0.965 637 K CB 0.085 32.610 32.500 0.042 0.000 0.746 637 K HN 0.207 nan 8.250 nan 0.000 0.457 638 T N -1.344 113.260 114.554 0.083 0.000 2.990 638 T HA 0.113 4.463 4.350 0.000 0.000 0.249 638 T C 1.036 175.751 174.700 0.025 0.000 1.039 638 T CA 0.837 62.987 62.100 0.084 0.000 1.036 638 T CB 0.360 69.249 68.868 0.035 0.000 0.994 638 T HN 0.467 nan 8.240 nan 0.000 0.489 639 G N 2.392 111.175 108.800 -0.029 0.000 2.184 639 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 639 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 639 G C 0.269 175.140 174.900 -0.049 0.000 0.975 639 G CA 0.675 45.728 45.100 -0.078 0.000 0.642 639 G HN 0.766 nan 8.290 nan 0.000 0.536 640 R N 0.236 120.715 120.500 -0.036 0.000 2.674 640 R HA 0.661 5.001 4.340 0.000 0.000 0.266 640 R C -2.930 173.328 176.300 -0.070 0.000 1.016 640 R CA -1.892 54.191 56.100 -0.027 0.000 1.062 640 R CB 1.335 31.631 30.300 -0.006 0.000 1.142 640 R HN 0.041 nan 8.270 nan 0.000 0.517 641 P HA 0.084 nan 4.420 nan 0.000 0.271 641 P C -0.443 176.800 177.300 -0.096 0.000 1.216 641 P CA -0.087 62.930 63.100 -0.138 0.000 0.776 641 P CB 0.568 32.232 31.700 -0.059 0.000 0.881 642 L N 0.000 121.149 121.223 -0.123 0.000 2.949 642 L HA 0.000 4.340 4.340 0.000 0.000 0.249 642 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 642 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 642 L HN 0.000 nan 8.230 nan 0.000 0.502