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 1hy0_1_A DATA FIRST_RESID 18 DATA SEQUENCE DPIMQMLSTS ISTEQRLSEV DIQASIAYAK ALEKAGILTK TELEKILSGL DATA SEQUENCE EKISEELSKG VIVVTQSDED IQTANERRLK ELIGDIAGKL HTGRSRNEQV DATA SEQUENCE VTDLKLFMKN SLSIISTHLL QLIKTLVERA AIEIDVILPG YTHLQKAQPI DATA SEQUENCE RWSQFLLSHA VALTRDSERL GEVKKRINVL PLGSGALAGN PLDIDREMLR DATA SEQUENCE SELEFASISL NSMDAISERD FVVEFLSVAT LLLIHLSKMA EDLIIYSTSE DATA SEQUENCE FGFLTLSDAF STGSSLMPQK KNPDSLELIR SKSGRVFGRL ASILMVLKGL DATA SEQUENCE PSTYNKDLQE DKEAVIDVVD TLTAVLQVAT GVISTLQISK ENMEKALTPE DATA SEQUENCE MLATDLALYL VRKGMPFRQA HTASGKAVHL AETKGIAINN LTLEDLKSIS DATA SEQUENCE PLFSSDVSQV FNFVNSVEQY TALGGTAKSS VTTQIEQLRE LMKKQKE 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.299 176.300 -0.002 0.000 2.045 18 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 18 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 19 P HA -0.129 nan 4.420 nan 0.000 0.220 19 P C 1.308 178.606 177.300 -0.003 0.000 1.142 19 P CA 0.955 64.053 63.100 -0.003 0.000 0.801 19 P CB 0.280 31.978 31.700 -0.002 0.000 0.764 20 I N -1.978 118.590 120.570 -0.003 0.000 2.141 20 I HA -0.200 3.972 4.170 0.002 0.000 0.236 20 I C 2.457 178.571 176.117 -0.004 0.000 1.071 20 I CA 1.332 62.629 61.300 -0.004 0.000 1.345 20 I CB -0.573 37.424 38.000 -0.004 0.000 1.066 20 I HN -0.102 nan 8.210 nan 0.000 0.406 21 M N 0.349 119.947 119.600 -0.004 0.000 2.267 21 M HA -0.270 4.211 4.480 0.002 0.000 0.263 21 M C 2.181 178.479 176.300 -0.003 0.000 1.063 21 M CA 1.833 57.131 55.300 -0.004 0.000 1.090 21 M CB -0.081 32.517 32.600 -0.002 0.000 1.392 21 M HN 0.249 nan 8.290 nan 0.000 0.422 22 Q N -0.672 119.126 119.800 -0.003 0.000 2.378 22 Q HA -0.055 4.287 4.340 0.002 0.000 0.205 22 Q C 1.834 177.831 176.000 -0.005 0.000 0.954 22 Q CA 1.012 56.813 55.803 -0.004 0.000 0.901 22 Q CB -0.022 28.714 28.738 -0.003 0.000 0.981 22 Q HN 0.614 nan 8.270 nan 0.000 0.483 23 M N 0.015 119.612 119.600 -0.006 0.000 2.296 23 M HA -0.110 4.372 4.480 0.002 0.000 0.265 23 M C 1.677 177.972 176.300 -0.008 0.000 1.064 23 M CA 1.150 56.446 55.300 -0.007 0.000 1.109 23 M CB -0.021 32.575 32.600 -0.007 0.000 1.396 23 M HN 0.234 nan 8.290 nan 0.000 0.430 24 L N -0.864 120.354 121.223 -0.008 0.000 2.395 24 L HA -0.007 4.335 4.340 0.002 0.000 0.218 24 L C 1.031 177.895 176.870 -0.010 0.000 1.130 24 L CA -0.005 54.829 54.840 -0.010 0.000 0.826 24 L CB -0.251 41.802 42.059 -0.010 0.000 0.941 24 L HN 0.093 nan 8.230 nan 0.000 0.451 25 S N -0.872 114.823 115.700 -0.007 0.000 2.669 25 S HA 0.209 4.680 4.470 0.002 0.000 0.270 25 S C 0.369 174.963 174.600 -0.010 0.000 1.225 25 S CA -0.642 57.555 58.200 -0.006 0.000 0.991 25 S CB 1.224 64.423 63.200 -0.002 0.000 0.987 25 S HN 0.122 nan 8.310 nan 0.000 0.552 26 T N 2.882 117.430 114.554 -0.010 0.000 2.923 26 T HA 0.061 4.413 4.350 0.002 0.000 0.320 26 T C 0.764 175.453 174.700 -0.018 0.000 1.074 26 T CA 0.025 62.115 62.100 -0.017 0.000 1.131 26 T CB -0.033 68.823 68.868 -0.019 0.000 1.058 26 T HN 0.730 nan 8.240 nan 0.000 0.535 27 S N 2.008 117.695 115.700 -0.021 0.000 2.645 27 S HA 0.291 4.763 4.470 0.002 0.000 0.266 27 S C 1.392 175.978 174.600 -0.023 0.000 1.258 27 S CA -0.869 57.320 58.200 -0.019 0.000 0.990 27 S CB 0.490 63.679 63.200 -0.018 0.000 0.967 27 S HN 0.583 nan 8.310 nan 0.000 0.556 28 I N 1.578 122.137 120.570 -0.018 0.000 2.142 28 I HA -0.155 4.016 4.170 0.002 0.000 0.240 28 I C 2.471 178.574 176.117 -0.023 0.000 1.078 28 I CA 2.425 63.714 61.300 -0.018 0.000 1.343 28 I CB -1.038 36.955 38.000 -0.012 0.000 1.046 28 I HN 0.898 nan 8.210 nan 0.000 0.405 29 S N -1.253 114.435 115.700 -0.021 0.000 2.399 29 S HA -0.173 4.299 4.470 0.002 0.000 0.231 29 S C 1.929 176.504 174.600 -0.041 0.000 1.022 29 S CA 1.669 59.856 58.200 -0.022 0.000 0.983 29 S CB -1.414 61.778 63.200 -0.014 0.000 0.803 29 S HN 0.557 nan 8.310 nan 0.000 0.480 30 T N 2.156 116.680 114.554 -0.050 0.000 2.770 30 T HA 0.009 4.360 4.350 0.002 0.000 0.263 30 T C 1.827 176.467 174.700 -0.100 0.000 1.039 30 T CA 1.293 63.344 62.100 -0.082 0.000 1.142 30 T CB -0.294 68.533 68.868 -0.068 0.000 0.868 30 T HN 0.404 nan 8.240 nan 0.000 0.435 31 E N 1.252 121.412 120.200 -0.068 0.000 2.077 31 E HA -0.110 4.241 4.350 0.002 0.000 0.193 31 E C 2.429 178.993 176.600 -0.061 0.000 0.989 31 E CA 0.792 57.154 56.400 -0.063 0.000 0.800 31 E CB -0.268 29.408 29.700 -0.041 0.000 0.746 31 E HN 0.377 nan 8.360 nan 0.000 0.452 32 Q N 0.481 120.253 119.800 -0.047 0.000 2.135 32 Q HA -0.110 4.232 4.340 0.002 0.000 0.204 32 Q C 2.040 178.017 176.000 -0.039 0.000 0.981 32 Q CA 0.870 56.654 55.803 -0.032 0.000 0.856 32 Q CB -0.135 28.591 28.738 -0.018 0.000 0.902 32 Q HN 0.137 nan 8.270 nan 0.000 0.425 33 R N -0.083 120.371 120.500 -0.075 0.000 2.200 33 R HA -0.067 4.274 4.340 0.002 0.000 0.234 33 R C 1.552 177.783 176.300 -0.115 0.000 1.127 33 R CA 0.595 56.636 56.100 -0.100 0.000 0.989 33 R CB -0.110 30.060 30.300 -0.216 0.000 0.869 33 R HN 0.214 nan 8.270 nan 0.000 0.459 34 L N 0.648 121.798 121.223 -0.122 0.000 2.640 34 L HA 0.091 4.432 4.340 0.002 0.000 0.230 34 L C 2.102 178.967 176.870 -0.008 0.000 1.123 34 L CA 0.641 55.438 54.840 -0.070 0.000 0.900 34 L CB -0.873 41.129 42.059 -0.096 0.000 1.146 34 L HN 0.106 nan 8.230 nan 0.000 0.484 35 S N 1.019 116.715 115.700 -0.007 0.000 2.365 35 S HA -0.272 4.199 4.470 0.002 0.000 0.225 35 S C 1.657 176.270 174.600 0.022 0.000 1.039 35 S CA 1.664 59.867 58.200 0.005 0.000 1.033 35 S CB -0.419 62.783 63.200 0.005 0.000 0.887 35 S HN 0.689 nan 8.310 nan 0.000 0.447 36 E N 1.877 122.099 120.200 0.036 0.000 2.072 36 E HA -0.114 4.237 4.350 0.002 0.000 0.190 36 E C 2.283 178.912 176.600 0.049 0.000 0.982 36 E CA 1.428 57.853 56.400 0.042 0.000 0.803 36 E CB -0.761 28.967 29.700 0.047 0.000 0.755 36 E HN 0.637 nan 8.360 nan 0.000 0.453 37 V N 0.101 120.056 119.914 0.067 0.000 2.515 37 V HA -0.212 3.909 4.120 0.002 0.000 0.250 37 V C 2.063 178.192 176.094 0.058 0.000 1.058 37 V CA 2.152 64.496 62.300 0.074 0.000 1.064 37 V CB -0.780 31.111 31.823 0.112 0.000 0.675 37 V HN 0.176 nan 8.190 nan 0.000 0.461 38 D N 0.492 120.916 120.400 0.040 0.000 2.144 38 D HA -0.137 4.504 4.640 0.002 0.000 0.200 38 D C 1.929 178.243 176.300 0.022 0.000 0.978 38 D CA 1.835 55.846 54.000 0.020 0.000 0.833 38 D CB -0.246 40.554 40.800 0.000 0.000 0.961 38 D HN 0.522 nan 8.370 nan 0.000 0.470 39 I N 0.231 120.817 120.570 0.028 0.000 2.252 39 I HA -0.215 3.956 4.170 0.002 0.000 0.245 39 I C 2.555 178.697 176.117 0.042 0.000 1.102 39 I CA 0.879 62.199 61.300 0.032 0.000 1.385 39 I CB -0.346 37.672 38.000 0.030 0.000 1.064 39 I HN 0.225 nan 8.210 nan 0.000 0.414 40 Q N 1.152 120.980 119.800 0.046 0.000 2.084 40 Q HA -0.239 4.103 4.340 0.002 0.000 0.202 40 Q C 2.300 178.340 176.000 0.066 0.000 0.978 40 Q CA 1.983 57.817 55.803 0.052 0.000 0.844 40 Q CB -0.073 28.696 28.738 0.053 0.000 0.898 40 Q HN 0.541 nan 8.270 nan 0.000 0.426 41 A N 0.024 122.884 122.820 0.066 0.000 1.930 41 A HA -0.130 4.191 4.320 0.002 0.000 0.217 41 A C 2.225 179.857 177.584 0.080 0.000 1.175 41 A CA 1.688 53.765 52.037 0.068 0.000 0.627 41 A CB -0.493 18.529 19.000 0.037 0.000 0.815 41 A HN 0.422 nan 8.150 nan 0.000 0.443 42 S N -0.313 115.428 115.700 0.068 0.000 2.402 42 S HA -0.025 4.446 4.470 0.002 0.000 0.229 42 S C 1.758 176.431 174.600 0.123 0.000 1.021 42 S CA 1.151 59.411 58.200 0.100 0.000 0.974 42 S CB -0.393 62.847 63.200 0.067 0.000 0.800 42 S HN 0.546 nan 8.310 nan 0.000 0.484 43 I N 1.566 122.188 120.570 0.085 0.000 2.252 43 I HA -0.184 3.988 4.170 0.002 0.000 0.245 43 I C 2.699 178.859 176.117 0.071 0.000 1.102 43 I CA 1.056 62.397 61.300 0.068 0.000 1.385 43 I CB -0.467 37.563 38.000 0.049 0.000 1.064 43 I HN 0.269 nan 8.210 nan 0.000 0.414 44 A N 0.098 122.970 122.820 0.086 0.000 1.902 44 A HA -0.285 4.036 4.320 0.002 0.000 0.217 44 A C 2.277 179.919 177.584 0.096 0.000 1.181 44 A CA 1.532 53.618 52.037 0.081 0.000 0.623 44 A CB -1.007 18.049 19.000 0.093 0.000 0.818 44 A HN 0.475 nan 8.150 nan 0.000 0.443 45 Y N 0.563 120.866 120.300 0.004 0.000 2.181 45 Y HA -0.089 4.463 4.550 0.002 0.000 0.288 45 Y C 2.734 178.637 175.900 0.005 0.000 1.146 45 Y CA 1.032 59.132 58.100 -0.000 0.000 1.164 45 Y CB -0.632 37.826 38.460 -0.002 0.000 0.982 45 Y HN 0.319 nan 8.280 nan 0.000 0.515 46 A N 0.309 123.152 122.820 0.038 0.000 1.908 46 A HA -0.257 4.065 4.320 0.002 0.000 0.218 46 A C 2.238 179.768 177.584 -0.090 0.000 1.181 46 A CA 2.218 54.236 52.037 -0.033 0.000 0.627 46 A CB -0.603 18.417 19.000 0.032 0.000 0.818 46 A HN 0.526 nan 8.150 nan 0.000 0.445 47 K N -0.445 119.922 120.400 -0.055 0.000 2.057 47 K HA -0.054 4.268 4.320 0.002 0.000 0.207 47 K C 2.276 178.819 176.600 -0.096 0.000 1.049 47 K CA 1.156 57.409 56.287 -0.056 0.000 0.931 47 K CB -0.329 32.157 32.500 -0.024 0.000 0.714 47 K HN 0.448 nan 8.250 nan 0.000 0.440 48 A N 1.355 124.090 122.820 -0.141 0.000 1.969 48 A HA -0.078 4.243 4.320 0.002 0.000 0.218 48 A C 2.072 179.519 177.584 -0.229 0.000 1.169 48 A CA 1.027 52.962 52.037 -0.168 0.000 0.635 48 A CB -0.507 18.387 19.000 -0.177 0.000 0.810 48 A HN 0.154 nan 8.150 nan 0.000 0.445 49 L N -0.596 120.428 121.223 -0.331 0.000 2.141 49 L HA -0.151 4.190 4.340 0.002 0.000 0.209 49 L C 2.716 179.497 176.870 -0.148 0.000 1.094 49 L CA 1.437 56.106 54.840 -0.285 0.000 0.763 49 L CB -0.342 41.527 42.059 -0.316 0.000 0.908 49 L HN 0.520 nan 8.230 nan 0.000 0.437 50 E N 0.799 120.930 120.200 -0.115 0.000 2.072 50 E HA -0.227 4.125 4.350 0.002 0.000 0.190 50 E C 2.012 178.574 176.600 -0.064 0.000 0.982 50 E CA 1.193 57.550 56.400 -0.072 0.000 0.803 50 E CB 0.244 29.912 29.700 -0.054 0.000 0.755 50 E HN 0.161 nan 8.360 nan 0.000 0.453 51 K N 0.561 120.919 120.400 -0.070 0.000 2.147 51 K HA -0.002 4.320 4.320 0.002 0.000 0.205 51 K C 1.698 178.265 176.600 -0.056 0.000 1.049 51 K CA 1.178 57.432 56.287 -0.056 0.000 0.936 51 K CB -0.409 32.059 32.500 -0.054 0.000 0.722 51 K HN 0.157 nan 8.250 nan 0.000 0.446 52 A N -0.738 122.037 122.820 -0.075 0.000 2.238 52 A HA 0.293 4.614 4.320 0.002 0.000 0.208 52 A C 1.323 178.876 177.584 -0.051 0.000 1.177 52 A CA 0.827 52.826 52.037 -0.065 0.000 0.804 52 A CB -0.580 18.369 19.000 -0.084 0.000 0.823 52 A HN 0.359 nan 8.150 nan 0.000 0.482 53 G N -1.324 107.446 108.800 -0.049 0.000 2.159 53 G HA2 -0.271 3.690 3.960 0.002 0.000 0.256 53 G HA3 -0.271 3.690 3.960 0.002 0.000 0.256 53 G C 0.596 175.473 174.900 -0.038 0.000 0.977 53 G CA 0.588 45.666 45.100 -0.038 0.000 0.652 53 G HN 0.403 nan 8.290 nan 0.000 0.531 54 I N -0.626 119.914 120.570 -0.049 0.000 3.030 54 I HA 0.358 4.530 4.170 0.002 0.000 0.270 54 I C 0.861 176.955 176.117 -0.039 0.000 1.211 54 I CA 0.534 61.809 61.300 -0.041 0.000 1.479 54 I CB 0.115 38.087 38.000 -0.046 0.000 1.105 54 I HN 0.190 nan 8.210 nan 0.000 0.447 55 L N -0.338 120.857 121.223 -0.046 0.000 2.362 55 L HA 0.433 4.775 4.340 0.002 0.000 0.271 55 L C 0.423 177.273 176.870 -0.032 0.000 1.002 55 L CA -0.439 54.378 54.840 -0.038 0.000 0.818 55 L CB 1.561 43.593 42.059 -0.045 0.000 1.298 55 L HN 0.094 nan 8.230 nan 0.000 0.420 56 T N -1.348 113.191 114.554 -0.025 0.000 2.881 56 T HA 0.352 4.703 4.350 0.002 0.000 0.278 56 T C 1.051 175.739 174.700 -0.020 0.000 0.982 56 T CA -0.628 61.459 62.100 -0.021 0.000 0.989 56 T CB 0.949 69.807 68.868 -0.017 0.000 1.058 56 T HN 0.541 nan 8.240 nan 0.000 0.529 57 K N 0.124 120.513 120.400 -0.017 0.000 2.097 57 K HA -0.095 4.226 4.320 0.002 0.000 0.206 57 K C 2.434 179.027 176.600 -0.012 0.000 1.049 57 K CA 1.560 57.838 56.287 -0.015 0.000 0.933 57 K CB -0.608 31.884 32.500 -0.013 0.000 0.717 57 K HN 0.624 nan 8.250 nan 0.000 0.442 58 T N 1.437 115.985 114.554 -0.011 0.000 2.746 58 T HA -0.149 4.203 4.350 0.002 0.000 0.267 58 T C 1.585 176.280 174.700 -0.009 0.000 1.039 58 T CA 1.479 63.573 62.100 -0.009 0.000 1.142 58 T CB -0.120 68.743 68.868 -0.009 0.000 0.866 58 T HN 0.356 nan 8.240 nan 0.000 0.444 59 E N 0.477 120.670 120.200 -0.012 0.000 2.072 59 E HA -0.013 4.338 4.350 0.002 0.000 0.190 59 E C 2.139 178.733 176.600 -0.009 0.000 0.982 59 E CA 0.503 56.896 56.400 -0.012 0.000 0.803 59 E CB -0.231 29.460 29.700 -0.016 0.000 0.755 59 E HN 0.221 nan 8.360 nan 0.000 0.453 60 L N 1.771 122.986 121.223 -0.013 0.000 1.989 60 L HA -0.238 4.103 4.340 0.002 0.000 0.211 60 L C 2.280 179.148 176.870 -0.004 0.000 1.071 60 L CA 1.993 56.827 54.840 -0.011 0.000 0.749 60 L CB -0.355 41.693 42.059 -0.018 0.000 0.890 60 L HN -0.024 nan 8.230 nan 0.000 0.431 61 E N -0.282 119.915 120.200 -0.004 0.000 2.085 61 E HA -0.234 4.118 4.350 0.002 0.000 0.194 61 E C 2.100 178.702 176.600 0.002 0.000 0.994 61 E CA 1.447 57.846 56.400 -0.001 0.000 0.801 61 E CB -0.096 29.602 29.700 -0.002 0.000 0.743 61 E HN 0.315 nan 8.360 nan 0.000 0.453 62 K N 0.108 120.509 120.400 0.000 0.000 2.063 62 K HA -0.111 4.210 4.320 0.002 0.000 0.208 62 K C 2.349 178.953 176.600 0.007 0.000 1.048 62 K CA 1.293 57.581 56.287 0.002 0.000 0.928 62 K CB -0.564 31.936 32.500 -0.000 0.000 0.713 62 K HN 0.311 nan 8.250 nan 0.000 0.442 63 I N 1.018 121.593 120.570 0.009 0.000 2.179 63 I HA -0.277 3.894 4.170 0.002 0.000 0.242 63 I C 2.328 178.458 176.117 0.022 0.000 1.088 63 I CA 1.007 62.318 61.300 0.018 0.000 1.357 63 I CB -0.277 37.736 38.000 0.021 0.000 1.051 63 I HN 0.035 nan 8.210 nan 0.000 0.409 64 L N -0.175 121.059 121.223 0.017 0.000 2.012 64 L HA -0.252 4.090 4.340 0.002 0.000 0.210 64 L C 2.769 179.648 176.870 0.017 0.000 1.073 64 L CA 1.707 56.558 54.840 0.018 0.000 0.748 64 L CB -0.747 41.320 42.059 0.013 0.000 0.891 64 L HN 0.302 nan 8.230 nan 0.000 0.431 65 S N 0.176 115.884 115.700 0.012 0.000 2.368 65 S HA -0.147 4.324 4.470 0.002 0.000 0.225 65 S C 2.014 176.622 174.600 0.013 0.000 1.030 65 S CA 1.468 59.675 58.200 0.011 0.000 0.999 65 S CB -0.474 62.730 63.200 0.008 0.000 0.844 65 S HN 0.503 nan 8.310 nan 0.000 0.459 66 G N 1.434 110.243 108.800 0.015 0.000 2.421 66 G HA2 -0.071 3.890 3.960 0.002 0.000 0.216 66 G HA3 -0.071 3.890 3.960 0.002 0.000 0.216 66 G C 1.466 176.379 174.900 0.022 0.000 1.171 66 G CA 0.882 45.993 45.100 0.018 0.000 0.775 66 G HN 0.523 nan 8.290 nan 0.000 0.543 67 L N 0.218 121.456 121.223 0.026 0.000 2.083 67 L HA -0.035 4.307 4.340 0.002 0.000 0.209 67 L C 2.899 179.784 176.870 0.024 0.000 1.083 67 L CA 0.877 55.734 54.840 0.029 0.000 0.752 67 L CB -0.253 41.827 42.059 0.035 0.000 0.899 67 L HN 0.128 nan 8.230 nan 0.000 0.433 68 E N 0.146 120.359 120.200 0.020 0.000 2.150 68 E HA -0.230 4.121 4.350 0.002 0.000 0.193 68 E C 2.051 178.660 176.600 0.016 0.000 0.985 68 E CA 0.928 57.339 56.400 0.017 0.000 0.814 68 E CB -0.016 29.693 29.700 0.015 0.000 0.752 68 E HN 0.245 nan 8.360 nan 0.000 0.466 69 K N 1.055 121.464 120.400 0.015 0.000 2.032 69 K HA -0.070 4.252 4.320 0.002 0.000 0.209 69 K C 2.064 178.673 176.600 0.015 0.000 1.048 69 K CA 0.960 57.255 56.287 0.014 0.000 0.927 69 K CB -0.312 32.196 32.500 0.013 0.000 0.712 69 K HN 0.074 nan 8.250 nan 0.000 0.441 70 I N -0.262 120.318 120.570 0.017 0.000 2.315 70 I HA -0.235 3.937 4.170 0.002 0.000 0.248 70 I C 2.331 178.458 176.117 0.017 0.000 1.117 70 I CA 1.109 62.419 61.300 0.017 0.000 1.404 70 I CB -0.402 37.610 38.000 0.019 0.000 1.071 70 I HN 0.188 nan 8.210 nan 0.000 0.419 71 S N 0.302 116.013 115.700 0.018 0.000 2.382 71 S HA -0.247 4.225 4.470 0.002 0.000 0.228 71 S C 2.046 176.655 174.600 0.016 0.000 1.027 71 S CA 1.662 59.873 58.200 0.019 0.000 0.991 71 S CB -0.254 62.958 63.200 0.020 0.000 0.823 71 S HN 0.469 nan 8.310 nan 0.000 0.469 72 E N 0.498 120.707 120.200 0.014 0.000 2.047 72 E HA -0.172 4.180 4.350 0.002 0.000 0.191 72 E C 1.896 178.503 176.600 0.012 0.000 0.987 72 E CA 1.188 57.596 56.400 0.013 0.000 0.799 72 E CB -0.232 29.475 29.700 0.011 0.000 0.752 72 E HN 0.633 nan 8.360 nan 0.000 0.449 73 E N 0.270 120.477 120.200 0.012 0.000 2.077 73 E HA -0.173 4.179 4.350 0.002 0.000 0.193 73 E C 2.197 178.804 176.600 0.012 0.000 0.989 73 E CA 0.735 57.142 56.400 0.011 0.000 0.800 73 E CB 0.035 29.741 29.700 0.011 0.000 0.746 73 E HN 0.259 nan 8.360 nan 0.000 0.452 74 L N 0.918 122.149 121.223 0.014 0.000 2.083 74 L HA -0.149 4.193 4.340 0.002 0.000 0.209 74 L C 2.623 179.503 176.870 0.016 0.000 1.083 74 L CA 1.863 56.712 54.840 0.015 0.000 0.752 74 L CB -1.395 40.675 42.059 0.018 0.000 0.899 74 L HN 0.208 nan 8.230 nan 0.000 0.433 75 S N -1.200 114.509 115.700 0.016 0.000 2.474 75 S HA -0.095 4.376 4.470 0.002 0.000 0.235 75 S C 1.520 176.129 174.600 0.014 0.000 0.997 75 S CA 0.500 58.709 58.200 0.016 0.000 0.949 75 S CB -0.111 63.098 63.200 0.015 0.000 0.766 75 S HN 0.286 nan 8.310 nan 0.000 0.517 76 K N 0.885 121.292 120.400 0.013 0.000 2.417 76 K HA 0.280 4.601 4.320 0.002 0.000 0.196 76 K C 1.286 177.893 176.600 0.011 0.000 1.023 76 K CA 0.543 56.837 56.287 0.011 0.000 1.122 76 K CB -0.226 32.280 32.500 0.010 0.000 0.850 76 K HN 0.575 nan 8.250 nan 0.000 0.521 77 G N 1.214 110.022 108.800 0.013 0.000 2.136 77 G HA2 -0.238 3.724 3.960 0.002 0.000 0.242 77 G HA3 -0.238 3.724 3.960 0.002 0.000 0.242 77 G C 0.123 175.029 174.900 0.010 0.000 0.989 77 G CA 0.125 45.232 45.100 0.012 0.000 0.682 77 G HN 0.129 nan 8.290 nan 0.000 0.522 78 V N 1.425 121.345 119.914 0.010 0.000 2.508 78 V HA 0.387 4.508 4.120 0.002 0.000 0.281 78 V C 1.099 177.197 176.094 0.008 0.000 1.041 78 V CA -0.101 62.205 62.300 0.008 0.000 1.016 78 V CB 1.587 33.415 31.823 0.008 0.000 0.984 78 V HN 0.423 nan 8.190 nan 0.000 0.478 79 I N 5.955 126.528 120.570 0.006 0.000 2.301 79 I HA 0.196 4.367 4.170 0.002 0.000 0.292 79 I C 0.896 177.015 176.117 0.003 0.000 1.046 79 I CA 0.163 61.465 61.300 0.004 0.000 1.282 79 I CB 1.413 39.415 38.000 0.002 0.000 1.409 79 I HN 0.520 nan 8.210 nan 0.000 0.484 80 V N 8.329 128.244 119.914 0.002 0.000 2.446 80 V HA 0.002 4.124 4.120 0.002 0.000 0.244 80 V C 0.935 177.028 176.094 -0.001 0.000 1.039 80 V CA 1.168 63.469 62.300 0.002 0.000 1.045 80 V CB 0.661 32.487 31.823 0.004 0.000 0.681 80 V HN 0.578 nan 8.190 nan 0.000 0.459 81 V N 2.759 122.670 119.914 -0.005 0.000 2.637 81 V HA 0.503 4.624 4.120 0.002 0.000 0.296 81 V C 0.193 176.283 176.094 -0.006 0.000 1.046 81 V CA 0.766 63.061 62.300 -0.008 0.000 1.066 81 V CB 0.931 32.746 31.823 -0.014 0.000 0.968 81 V HN 0.789 nan 8.190 nan 0.000 0.483 82 T N 3.049 117.600 114.554 -0.006 0.000 2.906 82 T HA 0.364 4.716 4.350 0.002 0.000 0.295 82 T C 0.500 175.196 174.700 -0.006 0.000 1.075 82 T CA -0.666 61.431 62.100 -0.005 0.000 1.005 82 T CB 1.800 70.667 68.868 -0.002 0.000 1.136 82 T HN 0.547 nan 8.240 nan 0.000 0.498 83 Q N 0.643 120.440 119.800 -0.005 0.000 2.376 83 Q HA -0.097 4.244 4.340 0.002 0.000 0.211 83 Q C 2.088 178.086 176.000 -0.005 0.000 0.986 83 Q CA 1.468 57.268 55.803 -0.005 0.000 0.886 83 Q CB -0.512 28.224 28.738 -0.004 0.000 0.927 83 Q HN 0.795 nan 8.270 nan 0.000 0.457 84 S N 0.159 115.857 115.700 -0.003 0.000 2.414 84 S HA -0.058 4.413 4.470 0.002 0.000 0.227 84 S C 0.294 174.892 174.600 -0.004 0.000 1.022 84 S CA 0.089 58.287 58.200 -0.002 0.000 0.958 84 S CB 0.187 63.387 63.200 -0.001 0.000 0.797 84 S HN 0.260 nan 8.310 nan 0.000 0.493 85 D N 1.703 122.099 120.400 -0.006 0.000 2.350 85 D HA 0.123 4.764 4.640 0.002 0.000 0.249 85 D C 0.954 177.247 176.300 -0.012 0.000 1.119 85 D CA -0.034 53.961 54.000 -0.009 0.000 0.886 85 D CB 1.086 41.879 40.800 -0.011 0.000 1.195 85 D HN 0.462 nan 8.370 nan 0.000 0.437 86 E N 0.793 120.984 120.200 -0.015 0.000 2.077 86 E HA -0.139 4.213 4.350 0.002 0.000 0.193 86 E C -0.064 176.525 176.600 -0.018 0.000 0.989 86 E CA 1.072 57.463 56.400 -0.015 0.000 0.800 86 E CB 0.113 29.802 29.700 -0.018 0.000 0.746 86 E HN 0.613 nan 8.360 nan 0.000 0.452 87 D N -2.165 118.220 120.400 -0.025 0.000 2.713 87 D HA 0.048 4.690 4.640 0.002 0.000 0.306 87 D C 0.366 176.646 176.300 -0.033 0.000 1.299 87 D CA -0.737 53.246 54.000 -0.028 0.000 0.823 87 D CB 0.139 40.921 40.800 -0.030 0.000 1.353 87 D HN -0.139 nan 8.370 nan 0.000 0.447 88 I N 0.151 120.701 120.570 -0.034 0.000 2.264 88 I HA -0.210 3.961 4.170 0.002 0.000 0.248 88 I C 2.177 178.271 176.117 -0.038 0.000 1.111 88 I CA 1.864 63.144 61.300 -0.032 0.000 1.382 88 I CB -0.463 37.517 38.000 -0.033 0.000 1.060 88 I HN 0.635 nan 8.210 nan 0.000 0.418 89 Q N -0.449 119.319 119.800 -0.052 0.000 2.030 89 Q HA -0.248 4.093 4.340 0.002 0.000 0.204 89 Q C 2.082 178.033 176.000 -0.082 0.000 0.986 89 Q CA 2.872 58.630 55.803 -0.076 0.000 0.843 89 Q CB -0.306 28.371 28.738 -0.101 0.000 0.904 89 Q HN 0.509 nan 8.270 nan 0.000 0.420 90 T N 0.715 115.225 114.554 -0.075 0.000 2.720 90 T HA -0.158 4.193 4.350 0.002 0.000 0.268 90 T C 1.772 176.452 174.700 -0.034 0.000 1.037 90 T CA 1.341 63.403 62.100 -0.063 0.000 1.144 90 T CB -0.458 68.382 68.868 -0.046 0.000 0.864 90 T HN 0.508 nan 8.240 nan 0.000 0.444 91 A N 2.262 125.067 122.820 -0.026 0.000 1.877 91 A HA -0.150 4.172 4.320 0.002 0.000 0.216 91 A C 2.280 179.862 177.584 -0.004 0.000 1.186 91 A CA 1.536 53.566 52.037 -0.012 0.000 0.620 91 A CB -0.619 18.374 19.000 -0.012 0.000 0.822 91 A HN 0.371 nan 8.150 nan 0.000 0.443 92 N N -0.057 118.638 118.700 -0.009 0.000 2.188 92 N HA -0.117 4.624 4.740 0.002 0.000 0.184 92 N C 1.639 177.160 175.510 0.018 0.000 1.018 92 N CA 1.491 54.543 53.050 0.003 0.000 0.858 92 N CB -0.394 38.093 38.487 -0.000 0.000 0.989 92 N HN 0.669 nan 8.380 nan 0.000 0.426 93 E N 0.434 120.638 120.200 0.007 0.000 2.110 93 E HA -0.143 4.208 4.350 0.002 0.000 0.193 93 E C 2.028 178.680 176.600 0.086 0.000 0.988 93 E CA 0.573 57.011 56.400 0.063 0.000 0.804 93 E CB 0.022 29.706 29.700 -0.026 0.000 0.745 93 E HN 0.299 nan 8.360 nan 0.000 0.458 94 R N 1.009 121.536 120.500 0.045 0.000 2.075 94 R HA -0.139 4.202 4.340 0.002 0.000 0.232 94 R C 2.331 178.652 176.300 0.034 0.000 1.126 94 R CA 1.273 57.397 56.100 0.041 0.000 0.963 94 R CB 0.009 30.323 30.300 0.022 0.000 0.858 94 R HN -0.093 nan 8.270 nan 0.000 0.435 95 R N 1.012 121.529 120.500 0.028 0.000 2.075 95 R HA -0.024 4.318 4.340 0.002 0.000 0.232 95 R C 2.180 178.497 176.300 0.028 0.000 1.126 95 R CA 1.294 57.408 56.100 0.023 0.000 0.963 95 R CB -0.904 29.407 30.300 0.018 0.000 0.858 95 R HN 0.337 nan 8.270 nan 0.000 0.435 96 L N 0.532 121.779 121.223 0.039 0.000 2.017 96 L HA -0.196 4.145 4.340 0.002 0.000 0.208 96 L C 2.277 179.167 176.870 0.034 0.000 1.073 96 L CA 1.933 56.798 54.840 0.042 0.000 0.745 96 L CB -0.460 41.636 42.059 0.062 0.000 0.894 96 L HN 0.325 nan 8.230 nan 0.000 0.432 97 K N 0.030 120.455 120.400 0.041 0.000 2.152 97 K HA -0.238 4.084 4.320 0.002 0.000 0.206 97 K C 1.787 178.397 176.600 0.016 0.000 1.048 97 K CA 1.642 57.944 56.287 0.025 0.000 0.933 97 K CB 0.045 32.563 32.500 0.031 0.000 0.721 97 K HN 0.411 nan 8.250 nan 0.000 0.447 98 E N 0.231 120.442 120.200 0.019 0.000 2.106 98 E HA -0.138 4.213 4.350 0.002 0.000 0.192 98 E C 1.945 178.551 176.600 0.011 0.000 0.984 98 E CA 0.981 57.389 56.400 0.013 0.000 0.806 98 E CB 0.079 29.787 29.700 0.013 0.000 0.750 98 E HN 0.300 nan 8.360 nan 0.000 0.458 99 L N 0.280 121.511 121.223 0.013 0.000 2.209 99 L HA 0.033 4.375 4.340 0.002 0.000 0.207 99 L C 2.257 179.132 176.870 0.009 0.000 1.094 99 L CA 0.732 55.578 54.840 0.011 0.000 0.790 99 L CB -0.044 42.023 42.059 0.014 0.000 0.932 99 L HN 0.231 nan 8.230 nan 0.000 0.447 100 I N -4.381 116.195 120.570 0.009 0.000 4.338 100 I HA 0.537 4.708 4.170 0.002 0.000 0.329 100 I C 0.790 176.907 176.117 -0.001 0.000 1.378 100 I CA -0.054 61.249 61.300 0.004 0.000 1.170 100 I CB 0.448 38.452 38.000 0.006 0.000 1.206 100 I HN 0.126 nan 8.210 nan 0.000 0.432 101 G N 2.071 110.871 108.800 -0.001 0.000 2.681 101 G HA2 -0.261 3.700 3.960 0.002 0.000 0.220 101 G HA3 -0.261 3.700 3.960 0.002 0.000 0.220 101 G C 0.101 174.991 174.900 -0.017 0.000 1.353 101 G CA 0.167 45.263 45.100 -0.007 0.000 0.872 101 G HN 0.290 nan 8.290 nan 0.000 0.557 102 D N -0.330 120.056 120.400 -0.023 0.000 2.254 102 D HA -0.162 4.480 4.640 0.002 0.000 0.201 102 D C 2.514 178.782 176.300 -0.054 0.000 0.998 102 D CA 1.431 55.407 54.000 -0.039 0.000 0.885 102 D CB -0.006 40.774 40.800 -0.033 0.000 0.915 102 D HN 0.336 nan 8.370 nan 0.000 0.460 103 I N 1.383 121.931 120.570 -0.038 0.000 2.423 103 I HA -0.226 3.945 4.170 0.002 0.000 0.254 103 I C 2.551 178.638 176.117 -0.049 0.000 1.151 103 I CA 0.501 61.779 61.300 -0.038 0.000 1.421 103 I CB -1.109 36.878 38.000 -0.021 0.000 1.079 103 I HN -0.109 nan 8.210 nan 0.000 0.431 104 A N 0.738 123.531 122.820 -0.046 0.000 1.978 104 A HA -0.143 4.179 4.320 0.002 0.000 0.220 104 A C 2.476 179.962 177.584 -0.164 0.000 1.170 104 A CA 1.754 53.768 52.037 -0.039 0.000 0.636 104 A CB -1.244 17.758 19.000 0.003 0.000 0.810 104 A HN 0.433 nan 8.150 nan 0.000 0.448 105 G N -0.505 108.130 108.800 -0.275 0.000 2.470 105 G HA2 -0.198 3.764 3.960 0.002 0.000 0.220 105 G HA3 -0.198 3.764 3.960 0.002 0.000 0.220 105 G C 1.555 176.216 174.900 -0.399 0.000 1.121 105 G CA 0.953 45.714 45.100 -0.565 0.000 0.766 105 G HN 0.607 nan 8.290 nan 0.000 0.553 106 K N -0.521 119.780 120.400 -0.166 0.000 2.217 106 K HA 0.066 4.387 4.320 0.002 0.000 0.202 106 K C 2.214 178.828 176.600 0.024 0.000 1.051 106 K CA 0.363 56.613 56.287 -0.061 0.000 0.952 106 K CB -0.159 32.319 32.500 -0.036 0.000 0.736 106 K HN 0.290 nan 8.250 nan 0.000 0.453 107 L N 1.156 122.416 121.223 0.063 0.000 2.187 107 L HA -0.175 4.166 4.340 0.002 0.000 0.213 107 L C 1.702 178.799 176.870 0.379 0.000 1.100 107 L CA 1.776 56.751 54.840 0.224 0.000 0.765 107 L CB -0.423 41.781 42.059 0.241 0.000 0.904 107 L HN 0.265 nan 8.230 nan 0.000 0.437 108 H N -1.944 117.183 119.070 0.094 0.000 2.529 108 H HA 0.043 4.600 4.556 0.002 0.000 0.277 108 H C 0.239 175.618 175.328 0.085 0.000 0.999 108 H CA 0.155 56.238 56.048 0.059 0.000 1.256 108 H CB -0.332 29.442 29.762 0.019 0.000 1.402 108 H HN 0.246 nan 8.280 nan 0.000 0.566 109 T N 1.113 115.807 114.554 0.233 0.000 2.704 109 T HA 0.052 4.403 4.350 0.002 0.000 0.271 109 T C 1.355 176.182 174.700 0.211 0.000 1.000 109 T CA 0.915 63.115 62.100 0.167 0.000 1.216 109 T CB 0.050 68.981 68.868 0.105 0.000 0.961 109 T HN 0.717 nan 8.240 nan 0.000 0.515 110 G N 3.358 112.236 108.800 0.129 0.000 2.189 110 G HA2 -0.312 3.650 3.960 0.002 0.000 0.267 110 G HA3 -0.312 3.650 3.960 0.002 0.000 0.267 110 G C 0.234 175.171 174.900 0.062 0.000 0.975 110 G CA 0.460 45.626 45.100 0.110 0.000 0.644 110 G HN 0.815 nan 8.290 nan 0.000 0.537 111 R N 0.382 120.883 120.500 0.002 0.000 2.368 111 R HA 0.612 4.953 4.340 0.002 0.000 0.302 111 R C -0.067 176.136 176.300 -0.162 0.000 1.002 111 R CA 0.275 56.252 56.100 -0.205 0.000 0.929 111 R CB 1.070 31.119 30.300 -0.418 0.000 1.073 111 R HN 0.229 nan 8.270 nan 0.000 0.464 112 S N 1.936 117.522 115.700 -0.191 0.000 2.568 112 S HA 0.329 4.800 4.470 0.002 0.000 0.302 112 S C 0.871 175.342 174.600 -0.215 0.000 1.082 112 S CA -0.847 57.245 58.200 -0.180 0.000 1.009 112 S CB 1.473 64.576 63.200 -0.161 0.000 1.069 112 S HN 0.730 nan 8.310 nan 0.000 0.500 113 R N 2.100 122.465 120.500 -0.225 0.000 2.189 113 R HA -0.028 4.313 4.340 0.002 0.000 0.223 113 R C 0.988 177.130 176.300 -0.263 0.000 1.092 113 R CA 0.863 56.828 56.100 -0.225 0.000 0.989 113 R CB -0.616 29.556 30.300 -0.214 0.000 0.876 113 R HN 0.608 nan 8.270 nan 0.000 0.457 114 N N 1.416 119.906 118.700 -0.350 0.000 2.309 114 N HA -0.171 4.570 4.740 0.002 0.000 0.182 114 N C 1.641 177.055 175.510 -0.159 0.000 1.018 114 N CA 1.401 54.220 53.050 -0.384 0.000 0.876 114 N CB -0.044 38.187 38.487 -0.428 0.000 0.972 114 N HN 0.595 nan 8.380 nan 0.000 0.434 115 E N -0.108 119.999 120.200 -0.154 0.000 2.307 115 E HA -0.054 4.297 4.350 0.002 0.000 0.195 115 E C 1.690 178.216 176.600 -0.125 0.000 0.975 115 E CA 0.233 56.559 56.400 -0.122 0.000 0.878 115 E CB -0.173 29.440 29.700 -0.144 0.000 0.845 115 E HN 0.060 nan 8.360 nan 0.000 0.488 116 Q N 1.485 121.197 119.800 -0.148 0.000 2.123 116 Q HA -0.064 4.278 4.340 0.002 0.000 0.199 116 Q C 2.145 178.105 176.000 -0.066 0.000 0.966 116 Q CA 1.333 57.059 55.803 -0.127 0.000 0.845 116 Q CB -0.170 28.477 28.738 -0.152 0.000 0.907 116 Q HN 0.235 nan 8.270 nan 0.000 0.439 117 V N -0.208 119.674 119.914 -0.053 0.000 2.343 117 V HA -0.194 3.927 4.120 0.002 0.000 0.247 117 V C 2.100 178.236 176.094 0.069 0.000 1.051 117 V CA 1.873 64.178 62.300 0.010 0.000 1.036 117 V CB -0.229 31.611 31.823 0.029 0.000 0.654 117 V HN 0.512 nan 8.190 nan 0.000 0.451 118 V N -3.178 116.780 119.914 0.073 0.000 2.719 118 V HA -0.112 4.010 4.120 0.002 0.000 0.252 118 V C 2.272 178.361 176.094 -0.008 0.000 1.065 118 V CA 2.126 64.495 62.300 0.116 0.000 1.086 118 V CB -1.329 30.566 31.823 0.121 0.000 0.700 118 V HN 0.515 nan 8.190 nan 0.000 0.467 119 T N 0.750 115.279 114.554 -0.041 0.000 2.737 119 T HA -0.129 4.223 4.350 0.002 0.000 0.265 119 T C 1.643 176.381 174.700 0.063 0.000 1.038 119 T CA 1.942 64.012 62.100 -0.050 0.000 1.144 119 T CB -0.434 68.377 68.868 -0.095 0.000 0.866 119 T HN 0.527 nan 8.240 nan 0.000 0.434 120 D N 1.025 121.456 120.400 0.052 0.000 2.117 120 D HA -0.003 4.638 4.640 0.002 0.000 0.197 120 D C 2.069 178.449 176.300 0.135 0.000 0.987 120 D CA 0.520 54.569 54.000 0.082 0.000 0.829 120 D CB -0.414 40.409 40.800 0.038 0.000 0.961 120 D HN 0.232 nan 8.370 nan 0.000 0.460 121 L N 0.552 121.860 121.223 0.142 0.000 2.056 121 L HA -0.158 4.183 4.340 0.002 0.000 0.207 121 L C 2.140 179.154 176.870 0.239 0.000 1.078 121 L CA 1.284 56.259 54.840 0.224 0.000 0.749 121 L CB -0.022 42.221 42.059 0.306 0.000 0.901 121 L HN -0.003 nan 8.230 nan 0.000 0.433 122 K N -0.302 120.164 120.400 0.110 0.000 2.057 122 K HA -0.166 4.155 4.320 0.002 0.000 0.206 122 K C 2.048 178.685 176.600 0.061 0.000 1.050 122 K CA 1.043 57.347 56.287 0.027 0.000 0.935 122 K CB -0.116 32.382 32.500 -0.003 0.000 0.715 122 K HN 0.292 nan 8.250 nan 0.000 0.439 123 L N 0.070 121.380 121.223 0.146 0.000 2.046 123 L HA -0.193 4.148 4.340 0.002 0.000 0.208 123 L C 2.396 179.273 176.870 0.012 0.000 1.077 123 L CA 1.123 55.989 54.840 0.042 0.000 0.747 123 L CB -0.385 41.747 42.059 0.122 0.000 0.896 123 L HN 0.122 nan 8.230 nan 0.000 0.432 124 F N 0.417 120.351 119.950 -0.028 0.000 2.102 124 F HA -0.259 4.269 4.527 0.002 0.000 0.298 124 F C 2.429 178.181 175.800 -0.080 0.000 1.105 124 F CA 1.631 59.608 58.000 -0.039 0.000 1.239 124 F CB -0.173 38.820 39.000 -0.011 0.000 0.991 124 F HN -0.056 nan 8.300 nan 0.000 0.474 125 M N 0.089 119.607 119.600 -0.136 0.000 2.117 125 M HA -0.206 4.275 4.480 0.002 0.000 0.262 125 M C 2.147 178.252 176.300 -0.326 0.000 1.065 125 M CA 1.694 56.811 55.300 -0.305 0.000 1.114 125 M CB -0.458 32.056 32.600 -0.142 0.000 1.361 125 M HN 0.041 nan 8.290 nan 0.000 0.408 126 K N 0.569 120.819 120.400 -0.249 0.000 2.020 126 K HA -0.173 4.148 4.320 0.002 0.000 0.212 126 K C 1.590 178.034 176.600 -0.260 0.000 1.050 126 K CA 1.967 58.099 56.287 -0.258 0.000 0.929 126 K CB -0.401 31.907 32.500 -0.320 0.000 0.714 126 K HN 0.472 nan 8.250 nan 0.000 0.443 127 N N -0.061 118.470 118.700 -0.283 0.000 2.120 127 N HA -0.114 4.628 4.740 0.002 0.000 0.188 127 N C 1.828 177.148 175.510 -0.316 0.000 1.024 127 N CA 1.156 54.046 53.050 -0.267 0.000 0.852 127 N CB -0.002 38.341 38.487 -0.241 0.000 1.003 127 N HN 0.029 nan 8.380 nan 0.000 0.424 128 S N 0.985 116.390 115.700 -0.491 0.000 2.368 128 S HA -0.022 4.450 4.470 0.002 0.000 0.225 128 S C 1.968 176.419 174.600 -0.249 0.000 1.030 128 S CA 0.749 58.685 58.200 -0.440 0.000 0.999 128 S CB -0.232 62.555 63.200 -0.688 0.000 0.844 128 S HN 0.234 nan 8.310 nan 0.000 0.459 129 L N 1.100 122.176 121.223 -0.246 0.000 2.131 129 L HA -0.092 4.249 4.340 0.002 0.000 0.210 129 L C 2.509 179.320 176.870 -0.099 0.000 1.092 129 L CA 0.825 55.588 54.840 -0.129 0.000 0.759 129 L CB -0.544 41.442 42.059 -0.122 0.000 0.903 129 L HN 0.262 nan 8.230 nan 0.000 0.435 130 S N 0.108 115.729 115.700 -0.133 0.000 2.368 130 S HA -0.139 4.333 4.470 0.002 0.000 0.225 130 S C 1.940 176.462 174.600 -0.130 0.000 1.030 130 S CA 1.266 59.395 58.200 -0.118 0.000 0.999 130 S CB -0.213 62.912 63.200 -0.125 0.000 0.844 130 S HN 0.298 nan 8.310 nan 0.000 0.459 131 I N 1.099 121.582 120.570 -0.145 0.000 2.252 131 I HA -0.160 4.011 4.170 0.002 0.000 0.245 131 I C 2.028 178.042 176.117 -0.171 0.000 1.102 131 I CA 1.145 62.333 61.300 -0.186 0.000 1.385 131 I CB -0.352 37.576 38.000 -0.119 0.000 1.064 131 I HN 0.242 nan 8.210 nan 0.000 0.414 132 I N -0.017 120.531 120.570 -0.037 0.000 2.226 132 I HA -0.320 3.851 4.170 0.002 0.000 0.245 132 I C 2.808 178.944 176.117 0.032 0.000 1.100 132 I CA 1.457 62.796 61.300 0.065 0.000 1.374 132 I CB -0.332 37.736 38.000 0.113 0.000 1.057 132 I HN 0.244 nan 8.210 nan 0.000 0.413 133 S N 0.233 115.926 115.700 -0.013 0.000 2.359 133 S HA -0.227 4.244 4.470 0.002 0.000 0.224 133 S C 2.096 176.674 174.600 -0.036 0.000 1.035 133 S CA 2.402 60.594 58.200 -0.013 0.000 1.018 133 S CB -0.428 62.755 63.200 -0.029 0.000 0.876 133 S HN 0.426 nan 8.310 nan 0.000 0.448 134 T N 0.937 115.426 114.554 -0.108 0.000 2.684 134 T HA -0.127 4.225 4.350 0.002 0.000 0.267 134 T C 1.472 176.125 174.700 -0.078 0.000 1.036 134 T CA 2.026 64.043 62.100 -0.139 0.000 1.148 134 T CB -0.674 68.039 68.868 -0.258 0.000 0.863 134 T HN 0.703 nan 8.240 nan 0.000 0.436 135 H N 0.117 119.188 119.070 0.002 0.000 2.421 135 H HA 0.125 4.682 4.556 0.002 0.000 0.298 135 H C 2.327 177.656 175.328 0.001 0.000 1.087 135 H CA 0.679 56.729 56.048 0.004 0.000 1.330 135 H CB -0.059 29.709 29.762 0.010 0.000 1.388 135 H HN 0.140 nan 8.280 nan 0.000 0.526 136 L N 0.531 121.824 121.223 0.118 0.000 2.093 136 L HA -0.154 4.187 4.340 0.002 0.000 0.208 136 L C 1.813 178.705 176.870 0.037 0.000 1.085 136 L CA 1.100 55.979 54.840 0.066 0.000 0.755 136 L CB -0.122 41.970 42.059 0.054 0.000 0.904 136 L HN 0.348 nan 8.230 nan 0.000 0.435 137 L N -0.590 120.649 121.223 0.027 0.000 2.141 137 L HA -0.211 4.130 4.340 0.002 0.000 0.209 137 L C 2.529 179.408 176.870 0.015 0.000 1.094 137 L CA 0.744 55.591 54.840 0.011 0.000 0.763 137 L CB -0.332 41.726 42.059 -0.001 0.000 0.908 137 L HN 0.328 nan 8.230 nan 0.000 0.437 138 Q N 0.310 120.131 119.800 0.034 0.000 2.123 138 Q HA -0.189 4.152 4.340 0.002 0.000 0.199 138 Q C 1.973 177.985 176.000 0.020 0.000 0.966 138 Q CA 1.446 57.271 55.803 0.036 0.000 0.845 138 Q CB -0.262 28.519 28.738 0.071 0.000 0.907 138 Q HN 0.352 nan 8.270 nan 0.000 0.439 139 L N -0.129 121.106 121.223 0.020 0.000 2.017 139 L HA -0.061 4.280 4.340 0.002 0.000 0.208 139 L C 1.974 178.832 176.870 -0.020 0.000 1.073 139 L CA 1.703 56.538 54.840 -0.008 0.000 0.745 139 L CB -0.623 41.430 42.059 -0.009 0.000 0.894 139 L HN 0.350 nan 8.230 nan 0.000 0.432 140 I N -0.438 120.124 120.570 -0.014 0.000 2.226 140 I HA -0.319 3.853 4.170 0.002 0.000 0.245 140 I C 2.592 178.694 176.117 -0.025 0.000 1.100 140 I CA 1.603 62.888 61.300 -0.025 0.000 1.374 140 I CB -0.477 37.511 38.000 -0.020 0.000 1.057 140 I HN 0.338 nan 8.210 nan 0.000 0.413 141 K N 0.683 121.075 120.400 -0.013 0.000 2.057 141 K HA -0.169 4.152 4.320 0.002 0.000 0.207 141 K C 2.089 178.683 176.600 -0.009 0.000 1.049 141 K CA 1.936 58.218 56.287 -0.009 0.000 0.931 141 K CB -0.075 32.426 32.500 0.000 0.000 0.714 141 K HN 0.240 nan 8.250 nan 0.000 0.440 142 T N 2.023 116.572 114.554 -0.008 0.000 2.720 142 T HA -0.154 4.197 4.350 0.002 0.000 0.268 142 T C 1.833 176.524 174.700 -0.015 0.000 1.037 142 T CA 1.399 63.495 62.100 -0.007 0.000 1.144 142 T CB -0.164 68.695 68.868 -0.015 0.000 0.864 142 T HN 0.158 nan 8.240 nan 0.000 0.444 143 L N 0.519 121.721 121.223 -0.035 0.000 2.017 143 L HA -0.092 4.249 4.340 0.002 0.000 0.208 143 L C 2.707 179.544 176.870 -0.054 0.000 1.073 143 L CA 0.958 55.763 54.840 -0.058 0.000 0.745 143 L CB -0.646 41.362 42.059 -0.084 0.000 0.894 143 L HN 0.143 nan 8.230 nan 0.000 0.432 144 V N -0.467 119.421 119.914 -0.043 0.000 2.295 144 V HA -0.243 3.878 4.120 0.002 0.000 0.246 144 V C 2.532 178.617 176.094 -0.015 0.000 1.049 144 V CA 1.648 63.927 62.300 -0.035 0.000 1.024 144 V CB -0.506 31.300 31.823 -0.029 0.000 0.648 144 V HN 0.431 nan 8.190 nan 0.000 0.447 145 E N 0.052 120.250 120.200 -0.003 0.000 2.110 145 E HA -0.234 4.118 4.350 0.002 0.000 0.193 145 E C 2.291 178.906 176.600 0.027 0.000 0.988 145 E CA 1.251 57.658 56.400 0.012 0.000 0.804 145 E CB -0.335 29.375 29.700 0.016 0.000 0.745 145 E HN 0.545 nan 8.360 nan 0.000 0.458 146 R N 0.607 121.125 120.500 0.030 0.000 2.115 146 R HA -0.017 4.325 4.340 0.002 0.000 0.226 146 R C 2.199 178.538 176.300 0.066 0.000 1.100 146 R CA 1.146 57.285 56.100 0.065 0.000 0.980 146 R CB -0.117 30.233 30.300 0.082 0.000 0.875 146 R HN 0.127 nan 8.270 nan 0.000 0.445 147 A N 0.684 123.511 122.820 0.010 0.000 1.933 147 A HA -0.093 4.229 4.320 0.002 0.000 0.218 147 A C 2.322 179.925 177.584 0.032 0.000 1.175 147 A CA 1.583 53.617 52.037 -0.005 0.000 0.628 147 A CB -0.754 18.214 19.000 -0.055 0.000 0.814 147 A HN 0.519 nan 8.150 nan 0.000 0.444 148 A N 0.210 123.046 122.820 0.027 0.000 1.858 148 A HA -0.114 4.207 4.320 0.002 0.000 0.216 148 A C 2.112 179.727 177.584 0.050 0.000 1.190 148 A CA 1.623 53.679 52.037 0.032 0.000 0.617 148 A CB -0.670 18.345 19.000 0.024 0.000 0.827 148 A HN 0.499 nan 8.150 nan 0.000 0.443 149 I N -0.501 120.105 120.570 0.060 0.000 2.286 149 I HA -0.206 3.965 4.170 0.002 0.000 0.248 149 I C 1.544 177.717 176.117 0.093 0.000 1.115 149 I CA 1.390 62.732 61.300 0.070 0.000 1.392 149 I CB -0.325 37.718 38.000 0.072 0.000 1.065 149 I HN 0.375 nan 8.210 nan 0.000 0.418 150 E N 0.597 120.879 120.200 0.137 0.000 2.370 150 E HA 0.102 4.454 4.350 0.002 0.000 0.194 150 E C 1.708 178.418 176.600 0.184 0.000 1.057 150 E CA -0.173 56.341 56.400 0.190 0.000 1.011 150 E CB 0.254 30.164 29.700 0.349 0.000 1.132 150 E HN 0.474 nan 8.360 nan 0.000 0.450 151 I N 1.180 121.820 120.570 0.118 0.000 2.423 151 I HA -0.272 3.899 4.170 0.002 0.000 0.254 151 I C 1.051 177.223 176.117 0.091 0.000 1.151 151 I CA 1.356 62.714 61.300 0.096 0.000 1.421 151 I CB 0.287 38.325 38.000 0.063 0.000 1.079 151 I HN 0.063 nan 8.210 nan 0.000 0.431 152 D N 0.278 120.726 120.400 0.080 0.000 2.355 152 D HA 0.063 4.704 4.640 0.002 0.000 0.218 152 D C 0.593 176.927 176.300 0.057 0.000 1.004 152 D CA 0.311 54.348 54.000 0.062 0.000 0.880 152 D CB 0.161 40.988 40.800 0.045 0.000 0.911 152 D HN 0.134 nan 8.370 nan 0.000 0.528 153 V N 2.164 122.125 119.914 0.078 0.000 2.572 153 V HA 0.123 4.245 4.120 0.002 0.000 0.291 153 V C 0.605 176.729 176.094 0.051 0.000 1.039 153 V CA 0.002 62.325 62.300 0.037 0.000 1.055 153 V CB 1.124 32.959 31.823 0.021 0.000 0.969 153 V HN -0.058 nan 8.190 nan 0.000 0.482 154 I N 6.204 126.755 120.570 -0.032 0.000 2.509 154 I HA 0.667 4.838 4.170 0.002 0.000 0.293 154 I C -0.242 175.764 176.117 -0.184 0.000 1.020 154 I CA -0.516 60.755 61.300 -0.048 0.000 1.088 154 I CB 1.745 39.731 38.000 -0.024 0.000 1.267 154 I HN 0.592 nan 8.210 nan 0.000 0.430 155 L N 3.868 124.969 121.223 -0.204 0.000 2.503 155 L HA 0.814 5.155 4.340 0.002 0.000 0.248 155 L C -3.019 173.673 176.870 -0.297 0.000 1.126 155 L CA -2.250 52.354 54.840 -0.392 0.000 0.929 155 L CB 1.681 43.344 42.059 -0.660 0.000 1.544 155 L HN 0.140 nan 8.230 nan 0.000 0.404 156 P HA 0.318 nan 4.420 nan 0.000 0.279 156 P C -0.641 176.436 177.300 -0.371 0.000 1.239 156 P CA 0.034 62.926 63.100 -0.347 0.000 0.789 156 P CB 1.206 32.658 31.700 -0.412 0.000 0.933 157 G N 1.639 110.249 108.800 -0.317 0.000 2.389 157 G HA2 0.575 4.536 3.960 0.002 0.000 0.328 157 G HA3 0.575 4.536 3.960 0.002 0.000 0.328 157 G C -1.634 173.102 174.900 -0.273 0.000 1.133 157 G CA -0.274 44.752 45.100 -0.122 0.000 0.891 157 G HN 0.345 nan 8.290 nan 0.000 0.485 158 Y N -0.371 120.047 120.300 0.195 0.000 2.499 158 Y HA 0.656 5.207 4.550 0.002 0.000 0.347 158 Y C 0.491 176.485 175.900 0.157 0.000 0.987 158 Y CA -0.773 57.447 58.100 0.200 0.000 1.044 158 Y CB 2.987 41.608 38.460 0.268 0.000 1.245 158 Y HN 0.678 nan 8.280 nan 0.000 0.461 159 T N -1.417 113.331 114.554 0.323 0.000 2.921 159 T HA 0.335 4.686 4.350 0.002 0.000 0.297 159 T C -0.678 174.207 174.700 0.309 0.000 1.013 159 T CA -0.737 61.485 62.100 0.203 0.000 0.990 159 T CB 0.854 69.837 68.868 0.191 0.000 1.023 159 T HN 0.953 nan 8.240 nan 0.000 0.447 160 H N 1.258 120.419 119.070 0.152 0.000 3.080 160 H HA -0.143 4.414 4.556 0.002 0.000 0.254 160 H C 0.866 176.286 175.328 0.153 0.000 1.179 160 H CA 0.622 56.746 56.048 0.127 0.000 1.144 160 H CB -1.117 28.713 29.762 0.114 0.000 1.261 160 H HN 0.856 nan 8.280 nan 0.000 0.333 161 L N -0.951 120.439 121.223 0.278 0.000 4.232 161 L HA -0.249 4.093 4.340 0.002 0.000 0.415 161 L C 0.043 177.148 176.870 0.393 0.000 1.168 161 L CA 1.559 56.550 54.840 0.252 0.000 0.966 161 L CB -0.518 41.619 42.059 0.129 0.000 2.052 161 L HN 0.400 nan 8.230 nan 0.000 0.887 162 Q N 0.398 120.473 119.800 0.457 0.000 2.306 162 Q HA 0.393 4.735 4.340 0.002 0.000 0.265 162 Q C 0.080 176.315 176.000 0.391 0.000 1.022 162 Q CA -0.675 55.358 55.803 0.383 0.000 0.853 162 Q CB 1.610 30.493 28.738 0.242 0.000 1.327 162 Q HN 0.270 nan 8.270 nan 0.000 0.449 163 K N 1.005 121.541 120.400 0.228 0.000 2.447 163 K HA 0.162 4.484 4.320 0.002 0.000 0.281 163 K C 0.316 176.920 176.600 0.006 0.000 1.031 163 K CA 0.103 56.355 56.287 -0.058 0.000 1.019 163 K CB 0.679 33.145 32.500 -0.057 0.000 0.918 163 K HN 0.661 nan 8.250 nan 0.000 0.476 164 A N 4.210 127.007 122.820 -0.039 0.000 2.134 164 A HA 0.086 4.407 4.320 0.002 0.000 0.223 164 A C 0.082 177.686 177.584 0.033 0.000 1.738 164 A CA 0.564 52.625 52.037 0.041 0.000 0.722 164 A CB 0.338 19.378 19.000 0.067 0.000 1.346 164 A HN 0.718 nan 8.150 nan 0.000 0.557 165 Q N -0.832 118.967 119.800 -0.002 0.000 2.456 165 Q HA 0.442 4.784 4.340 0.002 0.000 0.284 165 Q C -2.929 173.068 176.000 -0.004 0.000 1.061 165 Q CA -2.213 53.609 55.803 0.031 0.000 0.799 165 Q CB 2.259 31.015 28.738 0.031 0.000 1.445 165 Q HN 0.155 nan 8.270 nan 0.000 0.411 166 P HA 0.170 nan 4.420 nan 0.000 0.271 166 P C -1.136 176.175 177.300 0.018 0.000 1.216 166 P CA 0.032 63.161 63.100 0.047 0.000 0.776 166 P CB 0.407 32.228 31.700 0.201 0.000 0.881 167 I N -1.365 119.204 120.570 -0.002 0.000 3.095 167 I HA 0.579 4.750 4.170 0.002 0.000 0.310 167 I C -0.499 175.649 176.117 0.052 0.000 1.196 167 I CA -1.497 59.811 61.300 0.014 0.000 0.985 167 I CB 1.754 39.758 38.000 0.007 0.000 1.250 167 I HN 0.019 nan 8.210 nan 0.000 0.446 168 R N 1.967 122.512 120.500 0.075 0.000 2.390 168 R HA 0.118 4.460 4.340 0.002 0.000 0.291 168 R C 0.584 177.000 176.300 0.193 0.000 1.070 168 R CA -0.359 55.810 56.100 0.116 0.000 1.014 168 R CB 0.871 31.229 30.300 0.097 0.000 1.007 168 R HN 0.905 nan 8.270 nan 0.000 0.466 169 W N 3.179 124.489 121.300 0.017 0.000 2.331 169 W HA -0.234 4.428 4.660 0.002 0.000 0.291 169 W C 0.541 177.165 176.519 0.175 0.000 1.214 169 W CA 1.574 58.961 57.345 0.070 0.000 1.228 169 W CB 0.138 29.595 29.460 -0.004 0.000 1.135 169 W HN 0.508 nan 8.180 nan 0.000 0.537 170 S N 0.475 116.226 115.700 0.085 0.000 2.406 170 S HA -0.255 4.217 4.470 0.002 0.000 0.228 170 S C 1.534 176.090 174.600 -0.073 0.000 1.020 170 S CA 1.676 59.840 58.200 -0.060 0.000 0.965 170 S CB -0.385 62.829 63.200 0.023 0.000 0.798 170 S HN 0.309 nan 8.310 nan 0.000 0.488 171 Q N 0.969 120.769 119.800 0.000 0.000 2.084 171 Q HA -0.074 4.268 4.340 0.002 0.000 0.202 171 Q C 1.725 177.691 176.000 -0.057 0.000 0.978 171 Q CA 1.497 57.287 55.803 -0.022 0.000 0.844 171 Q CB -0.547 28.199 28.738 0.012 0.000 0.898 171 Q HN 0.542 nan 8.270 nan 0.000 0.426 172 F N -0.012 119.851 119.950 -0.145 0.000 2.102 172 F HA -0.155 4.373 4.527 0.002 0.000 0.298 172 F C 1.527 177.177 175.800 -0.249 0.000 1.105 172 F CA 1.492 59.394 58.000 -0.165 0.000 1.239 172 F CB -0.283 38.670 39.000 -0.078 0.000 0.991 172 F HN 0.115 nan 8.300 nan 0.000 0.474 173 L N -0.008 120.946 121.223 -0.449 0.000 2.046 173 L HA -0.241 4.100 4.340 0.002 0.000 0.208 173 L C 2.496 179.164 176.870 -0.335 0.000 1.077 173 L CA 1.239 55.799 54.840 -0.467 0.000 0.747 173 L CB -0.811 41.005 42.059 -0.406 0.000 0.896 173 L HN 0.261 nan 8.230 nan 0.000 0.432 174 L N -1.166 119.898 121.223 -0.266 0.000 2.201 174 L HA -0.173 4.169 4.340 0.002 0.000 0.212 174 L C 2.828 179.545 176.870 -0.253 0.000 1.105 174 L CA 0.851 55.569 54.840 -0.202 0.000 0.775 174 L CB -0.479 41.497 42.059 -0.138 0.000 0.913 174 L HN 0.249 nan 8.230 nan 0.000 0.440 175 S N -0.678 114.804 115.700 -0.364 0.000 2.365 175 S HA -0.236 4.235 4.470 0.002 0.000 0.225 175 S C 2.062 176.363 174.600 -0.499 0.000 1.039 175 S CA 1.335 59.269 58.200 -0.443 0.000 1.033 175 S CB -0.260 62.584 63.200 -0.594 0.000 0.887 175 S HN 0.473 nan 8.310 nan 0.000 0.447 176 H N 0.741 119.571 119.070 -0.400 0.000 2.389 176 H HA 0.128 4.685 4.556 0.002 0.000 0.299 176 H C 2.498 177.662 175.328 -0.273 0.000 1.081 176 H CA 1.235 57.068 56.048 -0.359 0.000 1.345 176 H CB -0.808 28.714 29.762 -0.400 0.000 1.393 176 H HN 0.554 nan 8.280 nan 0.000 0.520 177 A N 0.817 123.557 122.820 -0.132 0.000 1.933 177 A HA -0.090 4.232 4.320 0.002 0.000 0.218 177 A C 2.803 180.316 177.584 -0.117 0.000 1.175 177 A CA 1.366 53.338 52.037 -0.109 0.000 0.628 177 A CB -0.755 18.184 19.000 -0.102 0.000 0.814 177 A HN 0.199 nan 8.150 nan 0.000 0.444 178 V N -0.187 119.637 119.914 -0.150 0.000 2.358 178 V HA -0.230 3.891 4.120 0.002 0.000 0.246 178 V C 3.047 179.047 176.094 -0.156 0.000 1.047 178 V CA 1.894 64.112 62.300 -0.136 0.000 1.035 178 V CB -1.188 30.548 31.823 -0.144 0.000 0.658 178 V HN 0.607 nan 8.190 nan 0.000 0.452 179 A N -0.237 122.432 122.820 -0.251 0.000 1.902 179 A HA -0.139 4.183 4.320 0.002 0.000 0.217 179 A C 2.197 179.634 177.584 -0.245 0.000 1.181 179 A CA 1.695 53.492 52.037 -0.400 0.000 0.623 179 A CB -0.535 17.993 19.000 -0.787 0.000 0.818 179 A HN 0.504 nan 8.150 nan 0.000 0.443 180 L N -0.735 120.400 121.223 -0.147 0.000 2.141 180 L HA -0.140 4.202 4.340 0.002 0.000 0.209 180 L C 2.677 179.547 176.870 0.000 0.000 1.094 180 L CA 1.580 56.411 54.840 -0.014 0.000 0.763 180 L CB -0.753 41.294 42.059 -0.020 0.000 0.908 180 L HN 0.326 nan 8.230 nan 0.000 0.437 181 T N -0.804 113.731 114.554 -0.032 0.000 2.788 181 T HA -0.148 4.203 4.350 0.002 0.000 0.268 181 T C 2.043 176.743 174.700 -0.001 0.000 1.044 181 T CA 1.060 63.149 62.100 -0.019 0.000 1.139 181 T CB -0.115 68.732 68.868 -0.035 0.000 0.867 181 T HN 0.282 nan 8.240 nan 0.000 0.454 182 R N 0.835 121.336 120.500 0.001 0.000 2.092 182 R HA -0.059 4.283 4.340 0.002 0.000 0.231 182 R C 2.086 178.417 176.300 0.053 0.000 1.119 182 R CA 1.245 57.361 56.100 0.026 0.000 0.970 182 R CB -0.204 30.117 30.300 0.035 0.000 0.864 182 R HN 0.365 nan 8.270 nan 0.000 0.440 183 D N -0.115 120.333 120.400 0.081 0.000 2.117 183 D HA -0.133 4.509 4.640 0.002 0.000 0.197 183 D C 1.806 178.137 176.300 0.052 0.000 0.987 183 D CA 1.202 55.250 54.000 0.079 0.000 0.829 183 D CB -0.264 40.603 40.800 0.113 0.000 0.961 183 D HN 0.031 nan 8.370 nan 0.000 0.460 184 S N 0.148 115.873 115.700 0.041 0.000 2.382 184 S HA -0.202 4.269 4.470 0.002 0.000 0.228 184 S C 1.827 176.444 174.600 0.028 0.000 1.027 184 S CA 1.444 59.663 58.200 0.032 0.000 0.991 184 S CB -0.025 63.186 63.200 0.019 0.000 0.823 184 S HN 0.267 nan 8.310 nan 0.000 0.469 185 E N 0.229 120.444 120.200 0.025 0.000 2.072 185 E HA -0.099 4.253 4.350 0.002 0.000 0.191 185 E C 2.396 179.014 176.600 0.030 0.000 0.985 185 E CA 0.687 57.100 56.400 0.022 0.000 0.801 185 E CB -0.061 29.649 29.700 0.016 0.000 0.750 185 E HN 0.455 nan 8.360 nan 0.000 0.452 186 R N 0.060 120.581 120.500 0.036 0.000 2.096 186 R HA -0.107 4.234 4.340 0.002 0.000 0.235 186 R C 2.381 178.715 176.300 0.056 0.000 1.127 186 R CA 0.758 56.883 56.100 0.041 0.000 0.968 186 R CB -0.175 30.146 30.300 0.036 0.000 0.861 186 R HN 0.251 nan 8.270 nan 0.000 0.440 187 L N -0.104 121.156 121.223 0.062 0.000 2.042 187 L HA -0.108 4.234 4.340 0.002 0.000 0.210 187 L C 2.385 179.295 176.870 0.067 0.000 1.076 187 L CA 2.038 56.930 54.840 0.087 0.000 0.749 187 L CB -1.591 40.518 42.059 0.083 0.000 0.893 187 L HN 0.317 nan 8.230 nan 0.000 0.432 188 G N -0.665 108.160 108.800 0.042 0.000 2.418 188 G HA2 -0.247 3.715 3.960 0.002 0.000 0.217 188 G HA3 -0.247 3.715 3.960 0.002 0.000 0.217 188 G C 1.470 176.389 174.900 0.031 0.000 1.158 188 G CA 0.581 45.697 45.100 0.026 0.000 0.771 188 G HN 0.463 nan 8.290 nan 0.000 0.545 189 E N 0.020 120.243 120.200 0.039 0.000 2.077 189 E HA -0.084 4.267 4.350 0.002 0.000 0.193 189 E C 2.703 179.337 176.600 0.057 0.000 0.989 189 E CA 0.975 57.400 56.400 0.042 0.000 0.800 189 E CB -0.182 29.542 29.700 0.040 0.000 0.746 189 E HN 0.298 nan 8.360 nan 0.000 0.452 190 V N 1.698 121.659 119.914 0.078 0.000 2.343 190 V HA -0.268 3.854 4.120 0.002 0.000 0.247 190 V C 2.351 178.500 176.094 0.091 0.000 1.051 190 V CA 1.713 64.078 62.300 0.109 0.000 1.036 190 V CB -0.433 31.488 31.823 0.163 0.000 0.654 190 V HN 0.195 nan 8.190 nan 0.000 0.451 191 K N 0.096 120.532 120.400 0.060 0.000 2.103 191 K HA -0.237 4.084 4.320 0.002 0.000 0.207 191 K C 2.240 178.846 176.600 0.010 0.000 1.048 191 K CA 1.625 57.922 56.287 0.017 0.000 0.930 191 K CB -0.098 32.397 32.500 -0.008 0.000 0.716 191 K HN 0.434 nan 8.250 nan 0.000 0.444 192 K N -0.097 120.317 120.400 0.022 0.000 2.057 192 K HA -0.129 4.192 4.320 0.002 0.000 0.207 192 K C 2.177 178.801 176.600 0.040 0.000 1.049 192 K CA 1.339 57.639 56.287 0.023 0.000 0.931 192 K CB -0.035 32.479 32.500 0.024 0.000 0.714 192 K HN 0.098 nan 8.250 nan 0.000 0.440 193 R N 0.369 120.904 120.500 0.057 0.000 2.153 193 R HA 0.072 4.414 4.340 0.002 0.000 0.218 193 R C 2.159 178.501 176.300 0.070 0.000 1.072 193 R CA 0.676 56.819 56.100 0.072 0.000 0.990 193 R CB -0.041 30.316 30.300 0.094 0.000 0.889 193 R HN 0.184 nan 8.270 nan 0.000 0.452 194 I N 0.602 121.210 120.570 0.064 0.000 2.439 194 I HA -0.210 3.961 4.170 0.002 0.000 0.251 194 I C 1.403 177.537 176.117 0.029 0.000 1.139 194 I CA 0.945 62.255 61.300 0.016 0.000 1.438 194 I CB -0.168 37.844 38.000 0.020 0.000 1.085 194 I HN 0.204 nan 8.210 nan 0.000 0.427 195 N N 0.936 119.657 118.700 0.035 0.000 2.482 195 N HA 0.047 4.788 4.740 0.002 0.000 0.220 195 N C -0.702 174.987 175.510 0.299 0.000 1.255 195 N CA -0.176 52.908 53.050 0.055 0.000 0.850 195 N CB 0.283 38.744 38.487 -0.043 0.000 1.127 195 N HN -0.025 nan 8.380 nan 0.000 0.475 196 V N 2.173 122.263 119.914 0.293 0.000 2.448 196 V HA 0.246 4.367 4.120 0.002 0.000 0.295 196 V C -0.096 175.958 176.094 -0.067 0.000 1.025 196 V CA -0.905 61.481 62.300 0.143 0.000 0.859 196 V CB 1.608 33.451 31.823 0.033 0.000 0.988 196 V HN 0.124 nan 8.190 nan 0.000 0.431 197 L N 9.343 130.337 121.223 -0.382 0.000 2.313 197 L HA 0.501 4.842 4.340 0.002 0.000 0.282 197 L C -1.543 175.038 176.870 -0.481 0.000 1.092 197 L CA -0.872 53.385 54.840 -0.971 0.000 0.831 197 L CB 1.175 42.653 42.059 -0.968 0.000 1.159 197 L HN 0.405 nan 8.230 nan 0.000 0.442 198 P HA 0.028 nan 4.420 nan 0.000 0.264 198 P C 0.151 177.332 177.300 -0.199 0.000 1.259 198 P CA -0.247 62.711 63.100 -0.237 0.000 0.841 198 P CB 0.342 31.929 31.700 -0.188 0.000 1.232 199 L N 1.370 122.445 121.223 -0.247 0.000 2.499 199 L HA 0.359 4.700 4.340 0.002 0.000 0.273 199 L C 1.248 178.061 176.870 -0.096 0.000 1.195 199 L CA 1.868 56.608 54.840 -0.167 0.000 0.882 199 L CB -0.708 41.260 42.059 -0.151 0.000 1.133 199 L HN 0.373 nan 8.230 nan 0.000 0.483 200 G N 2.218 110.982 108.800 -0.059 0.000 2.168 200 G HA2 -0.238 3.724 3.960 0.002 0.000 0.197 200 G HA3 -0.238 3.724 3.960 0.002 0.000 0.197 200 G C 0.799 175.686 174.900 -0.021 0.000 0.997 200 G CA 0.242 45.342 45.100 -0.000 0.000 0.658 200 G HN 0.666 nan 8.290 nan 0.000 0.513 201 S N 0.200 115.870 115.700 -0.049 0.000 2.524 201 S HA 0.449 4.921 4.470 0.002 0.000 0.216 201 S C 1.999 176.577 174.600 -0.038 0.000 0.987 201 S CA 1.261 59.438 58.200 -0.039 0.000 0.909 201 S CB 0.169 63.343 63.200 -0.043 0.000 0.781 201 S HN 2.162 nan 8.310 nan 0.000 0.521 202 G N 1.891 110.658 108.800 -0.056 0.000 2.582 202 G HA2 -0.269 3.693 3.960 0.002 0.000 0.288 202 G HA3 -0.269 3.693 3.960 0.002 0.000 0.288 202 G C 0.926 175.782 174.900 -0.075 0.000 1.247 202 G CA 0.124 45.187 45.100 -0.061 0.000 0.972 202 G HN 0.715 nan 8.290 nan 0.000 0.557 203 A N -0.938 121.845 122.820 -0.062 0.000 2.067 203 A HA 0.529 4.850 4.320 0.002 0.000 0.217 203 A C 2.055 179.621 177.584 -0.029 0.000 1.156 203 A CA 2.782 54.777 52.037 -0.071 0.000 0.683 203 A CB -0.351 18.614 19.000 -0.058 0.000 0.808 203 A HN 2.201 nan 8.150 nan 0.000 0.455 204 L N -7.265 113.951 121.223 -0.011 0.000 4.451 204 L HA 0.320 4.661 4.340 0.002 0.000 0.483 204 L C 1.332 178.206 176.870 0.008 0.000 0.849 204 L CA 0.591 55.438 54.840 0.011 0.000 2.090 204 L CB -0.675 41.401 42.059 0.028 0.000 2.430 204 L HN 0.006 nan 8.230 nan 0.000 0.555 205 A N 0.940 123.761 122.820 0.002 0.000 2.267 205 A HA 0.753 5.075 4.320 0.002 0.000 0.213 205 A C 1.280 178.866 177.584 0.002 0.000 1.192 205 A CA 0.956 52.996 52.037 0.004 0.000 0.851 205 A CB -0.172 18.831 19.000 0.005 0.000 0.881 205 A HN 1.431 nan 8.150 nan 0.000 0.494 206 G N -0.396 108.402 108.800 -0.002 0.000 2.422 206 G HA2 -0.091 3.871 3.960 0.002 0.000 0.607 206 G HA3 -0.091 3.871 3.960 0.002 0.000 0.607 206 G C -0.760 174.143 174.900 0.006 0.000 1.270 206 G CA -0.226 44.873 45.100 -0.001 0.000 0.992 206 G HN 0.547 nan 8.290 nan 0.000 0.499 207 N N 1.076 119.786 118.700 0.017 0.000 2.456 207 N HA 0.568 5.309 4.740 0.002 0.000 0.288 207 N C -1.316 174.211 175.510 0.029 0.000 1.059 207 N CA -1.197 51.876 53.050 0.039 0.000 0.946 207 N CB 2.066 40.594 38.487 0.067 0.000 1.150 207 N HN 0.408 nan 8.380 nan 0.000 0.479 208 P HA 0.235 nan 4.420 nan 0.000 0.274 208 P C 0.445 177.755 177.300 0.017 0.000 1.352 208 P CA 0.182 63.295 63.100 0.020 0.000 0.947 208 P CB 0.507 32.219 31.700 0.019 0.000 1.437 209 L N -0.632 120.603 121.223 0.019 0.000 2.667 209 L HA 0.246 4.588 4.340 0.002 0.000 0.232 209 L C 0.299 177.165 176.870 -0.007 0.000 1.138 209 L CA -0.056 54.786 54.840 0.004 0.000 0.921 209 L CB -0.662 41.396 42.059 -0.002 0.000 1.180 209 L HN -0.075 nan 8.230 nan 0.000 0.487 210 D N 0.962 121.362 120.400 -0.000 0.000 2.746 210 D HA -0.226 4.415 4.640 0.002 0.000 0.236 210 D C 0.129 176.421 176.300 -0.014 0.000 1.129 210 D CA 0.301 54.297 54.000 -0.006 0.000 0.691 210 D CB -0.722 40.073 40.800 -0.009 0.000 1.077 210 D HN 0.130 nan 8.370 nan 0.000 0.432 211 I N 0.914 121.478 120.570 -0.010 0.000 2.872 211 I HA 0.044 4.216 4.170 0.002 0.000 0.291 211 I C 0.545 176.652 176.117 -0.017 0.000 1.216 211 I CA 0.213 61.497 61.300 -0.027 0.000 1.424 211 I CB 0.551 38.552 38.000 0.002 0.000 1.351 211 I HN 0.090 nan 8.210 nan 0.000 0.592 212 D N 6.705 127.088 120.400 -0.028 0.000 2.422 212 D HA 0.136 4.777 4.640 0.002 0.000 0.227 212 D C 0.941 177.236 176.300 -0.008 0.000 1.190 212 D CA -0.027 53.963 54.000 -0.018 0.000 0.905 212 D CB 0.443 41.230 40.800 -0.022 0.000 1.034 212 D HN 0.478 nan 8.370 nan 0.000 0.507 213 R N 2.163 122.660 120.500 -0.005 0.000 2.148 213 R HA -0.071 4.270 4.340 0.002 0.000 0.223 213 R C 1.547 177.843 176.300 -0.008 0.000 1.088 213 R CA 0.337 56.433 56.100 -0.007 0.000 0.985 213 R CB 0.269 30.559 30.300 -0.016 0.000 0.880 213 R HN 0.372 nan 8.270 nan 0.000 0.451 214 E N 1.389 121.587 120.200 -0.003 0.000 2.077 214 E HA -0.183 4.168 4.350 0.002 0.000 0.193 214 E C 1.798 178.404 176.600 0.009 0.000 0.989 214 E CA 1.148 57.550 56.400 0.003 0.000 0.800 214 E CB -0.038 29.663 29.700 0.002 0.000 0.746 214 E HN 0.253 nan 8.360 nan 0.000 0.452 215 M N -0.108 119.495 119.600 0.004 0.000 2.117 215 M HA -0.167 4.315 4.480 0.002 0.000 0.262 215 M C 2.157 178.469 176.300 0.019 0.000 1.065 215 M CA 1.239 56.543 55.300 0.007 0.000 1.114 215 M CB -0.051 32.545 32.600 -0.006 0.000 1.361 215 M HN 0.076 nan 8.290 nan 0.000 0.408 216 L N -0.469 120.765 121.223 0.019 0.000 2.046 216 L HA -0.214 4.127 4.340 0.002 0.000 0.208 216 L C 2.783 179.682 176.870 0.049 0.000 1.077 216 L CA 1.373 56.234 54.840 0.034 0.000 0.747 216 L CB -0.889 41.187 42.059 0.028 0.000 0.896 216 L HN 0.394 nan 8.230 nan 0.000 0.432 217 R N -0.191 120.329 120.500 0.033 0.000 2.083 217 R HA -0.207 4.135 4.340 0.002 0.000 0.237 217 R C 2.520 178.891 176.300 0.119 0.000 1.137 217 R CA 2.005 58.152 56.100 0.078 0.000 0.951 217 R CB -0.308 30.021 30.300 0.048 0.000 0.851 217 R HN 0.239 nan 8.270 nan 0.000 0.434 218 S N 0.245 115.986 115.700 0.069 0.000 2.355 218 S HA -0.197 4.274 4.470 0.002 0.000 0.222 218 S C 1.868 176.502 174.600 0.057 0.000 1.031 218 S CA 1.696 59.928 58.200 0.055 0.000 0.993 218 S CB -0.220 63.000 63.200 0.032 0.000 0.859 218 S HN 0.569 nan 8.310 nan 0.000 0.453 219 E N 0.078 120.313 120.200 0.058 0.000 2.106 219 E HA -0.041 4.310 4.350 0.002 0.000 0.192 219 E C 1.737 178.383 176.600 0.077 0.000 0.984 219 E CA 0.971 57.404 56.400 0.055 0.000 0.806 219 E CB -0.144 29.585 29.700 0.048 0.000 0.750 219 E HN 0.547 nan 8.360 nan 0.000 0.458 220 L N 0.358 121.662 121.223 0.135 0.000 2.591 220 L HA 0.116 4.457 4.340 0.002 0.000 0.228 220 L C 0.148 177.104 176.870 0.144 0.000 1.133 220 L CA 0.359 55.316 54.840 0.196 0.000 0.880 220 L CB -0.116 42.158 42.059 0.358 0.000 1.033 220 L HN 0.164 nan 8.230 nan 0.000 0.450 221 E N -0.937 119.325 120.200 0.104 0.000 2.553 221 E HA -0.222 4.130 4.350 0.002 0.000 0.264 221 E C -0.329 176.228 176.600 -0.071 0.000 1.068 221 E CA 0.121 56.520 56.400 -0.001 0.000 0.774 221 E CB -1.420 28.231 29.700 -0.081 0.000 1.349 221 E HN 0.227 nan 8.360 nan 0.000 0.404 222 F N -0.322 119.612 119.950 -0.028 0.000 2.370 222 F HA 0.448 4.976 4.527 0.002 0.000 0.319 222 F C 1.596 177.379 175.800 -0.028 0.000 1.129 222 F CA 0.261 58.239 58.000 -0.036 0.000 1.109 222 F CB 0.722 39.697 39.000 -0.042 0.000 1.262 222 F HN 0.016 nan 8.300 nan 0.000 0.534 223 A N 0.619 123.524 122.820 0.142 0.000 2.016 223 A HA 0.213 4.535 4.320 0.002 0.000 0.217 223 A C 0.651 178.284 177.584 0.081 0.000 1.162 223 A CA 1.297 53.379 52.037 0.076 0.000 0.662 223 A CB -0.442 18.583 19.000 0.041 0.000 0.812 223 A HN 0.683 nan 8.150 nan 0.000 0.450 224 S N -1.755 114.009 115.700 0.107 0.000 2.757 224 S HA 0.647 5.119 4.470 0.002 0.000 0.285 224 S C -0.722 173.894 174.600 0.026 0.000 1.196 224 S CA -0.255 57.979 58.200 0.056 0.000 0.856 224 S CB 0.395 63.618 63.200 0.037 0.000 1.212 224 S HN 0.896 nan 8.310 nan 0.000 0.516 225 I N -0.197 120.367 120.570 -0.011 0.000 2.740 225 I HA 0.750 4.921 4.170 0.002 0.000 0.303 225 I C 0.033 176.121 176.117 -0.048 0.000 1.044 225 I CA -0.904 60.361 61.300 -0.059 0.000 1.064 225 I CB 2.160 40.127 38.000 -0.054 0.000 1.249 225 I HN 0.830 nan 8.210 nan 0.000 0.433 226 S N 4.175 119.831 115.700 -0.073 0.000 2.563 226 S HA 0.144 4.615 4.470 0.002 0.000 0.284 226 S C 0.712 175.297 174.600 -0.025 0.000 1.331 226 S CA -0.571 57.602 58.200 -0.046 0.000 1.047 226 S CB 1.073 64.238 63.200 -0.058 0.000 0.859 226 S HN 0.620 nan 8.310 nan 0.000 0.514 227 L N 0.963 122.180 121.223 -0.010 0.000 2.307 227 L HA 0.343 4.684 4.340 0.002 0.000 0.211 227 L C 1.049 177.918 176.870 -0.001 0.000 1.099 227 L CA 0.978 55.816 54.840 -0.003 0.000 0.816 227 L CB -1.430 40.631 42.059 0.004 0.000 0.952 227 L HN 0.850 nan 8.230 nan 0.000 0.455 228 N N -0.870 117.831 118.700 0.001 0.000 2.430 228 N HA 0.029 4.770 4.740 0.002 0.000 0.290 228 N C 0.900 176.412 175.510 0.004 0.000 1.063 228 N CA 0.612 53.664 53.050 0.005 0.000 0.883 228 N CB 1.853 40.346 38.487 0.011 0.000 1.465 228 N HN -0.014 nan 8.380 nan 0.000 0.493 229 S N 3.929 119.630 115.700 0.001 0.000 2.382 229 S HA -0.157 4.314 4.470 0.002 0.000 0.228 229 S C 1.878 176.485 174.600 0.012 0.000 1.027 229 S CA 0.890 59.089 58.200 -0.000 0.000 0.991 229 S CB -0.152 63.046 63.200 -0.003 0.000 0.823 229 S HN 0.664 nan 8.310 nan 0.000 0.469 230 M N 1.543 121.154 119.600 0.018 0.000 2.099 230 M HA -0.066 4.415 4.480 0.002 0.000 0.262 230 M C 2.294 178.617 176.300 0.039 0.000 1.067 230 M CA 2.103 57.421 55.300 0.029 0.000 1.124 230 M CB -0.643 31.972 32.600 0.025 0.000 1.353 230 M HN 0.442 nan 8.290 nan 0.000 0.410 231 D N 0.452 120.872 120.400 0.034 0.000 2.097 231 D HA -0.139 4.502 4.640 0.002 0.000 0.195 231 D C 1.872 178.207 176.300 0.059 0.000 0.989 231 D CA 1.742 55.768 54.000 0.044 0.000 0.827 231 D CB 0.060 40.883 40.800 0.037 0.000 0.966 231 D HN 0.272 nan 8.370 nan 0.000 0.456 232 A N -0.395 122.450 122.820 0.042 0.000 2.032 232 A HA -0.129 4.193 4.320 0.002 0.000 0.221 232 A C 2.128 179.753 177.584 0.069 0.000 1.165 232 A CA 1.234 53.294 52.037 0.038 0.000 0.645 232 A CB -0.542 18.452 19.000 -0.009 0.000 0.807 232 A HN 0.403 nan 8.150 nan 0.000 0.453 233 I N -1.125 119.489 120.570 0.074 0.000 3.645 233 I HA 0.025 4.196 4.170 0.002 0.000 0.300 233 I C 1.932 178.152 176.117 0.171 0.000 1.260 233 I CA 1.031 62.399 61.300 0.113 0.000 1.365 233 I CB 0.295 38.343 38.000 0.079 0.000 1.077 233 I HN 0.168 nan 8.210 nan 0.000 0.439 234 S N -0.210 115.562 115.700 0.120 0.000 2.470 234 S HA 0.069 4.540 4.470 0.002 0.000 0.222 234 S C 0.684 175.325 174.600 0.068 0.000 1.024 234 S CA -0.191 58.061 58.200 0.086 0.000 0.931 234 S CB -0.258 62.974 63.200 0.052 0.000 0.791 234 S HN 0.519 nan 8.310 nan 0.000 0.513 235 E N 1.304 121.564 120.200 0.101 0.000 2.319 235 E HA 0.416 4.767 4.350 0.002 0.000 0.268 235 E C 0.098 176.768 176.600 0.116 0.000 1.050 235 E CA -0.623 55.835 56.400 0.098 0.000 0.878 235 E CB 0.554 30.327 29.700 0.122 0.000 1.066 235 E HN -0.186 nan 8.360 nan 0.000 0.406 236 R N 2.104 122.592 120.500 -0.021 0.000 2.637 236 R HA 0.133 4.475 4.340 0.002 0.000 0.446 236 R C -0.515 175.606 176.300 -0.299 0.000 1.024 236 R CA -0.236 55.677 56.100 -0.312 0.000 1.080 236 R CB 0.041 30.166 30.300 -0.291 0.000 1.421 236 R HN 0.627 nan 8.270 nan 0.000 0.593 237 D N 0.689 121.070 120.400 -0.032 0.000 2.123 237 D HA -0.180 4.462 4.640 0.002 0.000 0.196 237 D C 1.667 178.011 176.300 0.073 0.000 0.992 237 D CA 1.366 55.390 54.000 0.040 0.000 0.833 237 D CB -0.207 40.665 40.800 0.121 0.000 0.954 237 D HN 0.354 nan 8.370 nan 0.000 0.455 238 F N -0.017 119.977 119.950 0.073 0.000 2.161 238 F HA -0.142 4.386 4.527 0.003 0.000 0.300 238 F C 2.115 177.993 175.800 0.130 0.000 1.089 238 F CA 0.576 58.630 58.000 0.091 0.000 1.282 238 F CB -1.036 38.011 39.000 0.078 0.000 1.010 238 F HN -0.168 nan 8.300 nan 0.000 0.485 239 V N 0.759 120.381 119.914 -0.486 0.000 2.270 239 V HA -0.223 3.898 4.120 0.002 0.000 0.245 239 V C 2.585 178.671 176.094 -0.013 0.000 1.043 239 V CA 1.605 63.766 62.300 -0.232 0.000 1.014 239 V CB -0.680 30.884 31.823 -0.432 0.000 0.645 239 V HN 0.360 nan 8.190 nan 0.000 0.447 240 V N 0.053 119.923 119.914 -0.073 0.000 2.255 240 V HA -0.342 3.779 4.120 0.002 0.000 0.247 240 V C 2.483 178.591 176.094 0.023 0.000 1.051 240 V CA 2.536 64.820 62.300 -0.026 0.000 1.018 240 V CB -0.605 31.198 31.823 -0.034 0.000 0.641 240 V HN 0.673 nan 8.190 nan 0.000 0.445 241 E N -0.541 119.697 120.200 0.063 0.000 2.058 241 E HA -0.285 4.067 4.350 0.002 0.000 0.194 241 E C 2.074 178.753 176.600 0.132 0.000 0.997 241 E CA 1.871 58.327 56.400 0.094 0.000 0.801 241 E CB -0.245 29.531 29.700 0.127 0.000 0.746 241 E HN 0.556 nan 8.360 nan 0.000 0.450 242 F N 1.177 121.151 119.950 0.040 0.000 2.075 242 F HA -0.143 4.385 4.527 0.003 0.000 0.297 242 F C 1.841 177.657 175.800 0.028 0.000 1.113 242 F CA 1.428 59.456 58.000 0.046 0.000 1.218 242 F CB -0.430 38.613 39.000 0.072 0.000 0.984 242 F HN 0.005 nan 8.300 nan 0.000 0.472 243 L N -0.588 120.541 121.223 -0.156 0.000 2.079 243 L HA -0.235 4.106 4.340 0.002 0.000 0.210 243 L C 2.768 179.516 176.870 -0.203 0.000 1.081 243 L CA 1.549 56.226 54.840 -0.272 0.000 0.752 243 L CB -1.057 40.945 42.059 -0.094 0.000 0.896 243 L HN 0.284 nan 8.230 nan 0.000 0.433 244 S N -0.400 115.239 115.700 -0.103 0.000 2.355 244 S HA -0.129 4.343 4.470 0.002 0.000 0.222 244 S C 1.974 176.519 174.600 -0.091 0.000 1.031 244 S CA 1.166 59.330 58.200 -0.060 0.000 0.993 244 S CB -0.082 63.108 63.200 -0.017 0.000 0.859 244 S HN 0.169 nan 8.310 nan 0.000 0.453 245 V N 2.174 122.030 119.914 -0.097 0.000 2.343 245 V HA -0.123 3.998 4.120 0.002 0.000 0.247 245 V C 2.840 178.842 176.094 -0.152 0.000 1.051 245 V CA 1.773 64.020 62.300 -0.087 0.000 1.036 245 V CB -1.280 30.533 31.823 -0.017 0.000 0.654 245 V HN 0.606 nan 8.190 nan 0.000 0.451 246 A N -0.562 122.090 122.820 -0.281 0.000 1.930 246 A HA -0.207 4.115 4.320 0.002 0.000 0.217 246 A C 2.393 179.861 177.584 -0.193 0.000 1.175 246 A CA 2.386 54.241 52.037 -0.304 0.000 0.627 246 A CB -0.861 17.788 19.000 -0.585 0.000 0.815 246 A HN 0.494 nan 8.150 nan 0.000 0.443 247 T N 0.017 114.473 114.554 -0.163 0.000 2.777 247 T HA -0.115 4.237 4.350 0.002 0.000 0.266 247 T C 1.812 176.429 174.700 -0.139 0.000 1.040 247 T CA 1.504 63.549 62.100 -0.093 0.000 1.141 247 T CB -0.315 68.552 68.868 -0.002 0.000 0.868 247 T HN 0.304 nan 8.240 nan 0.000 0.444 248 L N 1.008 122.127 121.223 -0.173 0.000 2.141 248 L HA 0.147 4.489 4.340 0.002 0.000 0.209 248 L C 2.096 178.712 176.870 -0.424 0.000 1.094 248 L CA 1.341 56.008 54.840 -0.290 0.000 0.763 248 L CB -0.832 41.078 42.059 -0.247 0.000 0.908 248 L HN 0.249 nan 8.230 nan 0.000 0.437 249 L N -1.590 119.490 121.223 -0.240 0.000 2.017 249 L HA -0.218 4.123 4.340 0.002 0.000 0.208 249 L C 2.344 179.154 176.870 -0.100 0.000 1.073 249 L CA 1.125 55.886 54.840 -0.132 0.000 0.745 249 L CB -0.277 41.752 42.059 -0.050 0.000 0.894 249 L HN 0.246 nan 8.230 nan 0.000 0.432 250 L N -0.195 120.966 121.223 -0.102 0.000 2.131 250 L HA -0.242 4.099 4.340 0.002 0.000 0.210 250 L C 2.579 179.404 176.870 -0.075 0.000 1.092 250 L CA 1.459 56.259 54.840 -0.067 0.000 0.759 250 L CB -1.029 40.996 42.059 -0.057 0.000 0.903 250 L HN 0.346 nan 8.230 nan 0.000 0.435 251 I N -0.802 119.685 120.570 -0.138 0.000 2.226 251 I HA -0.284 3.887 4.170 0.002 0.000 0.245 251 I C 2.617 178.714 176.117 -0.034 0.000 1.100 251 I CA 1.162 62.385 61.300 -0.127 0.000 1.374 251 I CB -1.139 36.741 38.000 -0.201 0.000 1.057 251 I HN 0.321 nan 8.210 nan 0.000 0.413 252 H N 0.740 119.786 119.070 -0.040 0.000 2.319 252 H HA -0.087 4.471 4.556 0.002 0.000 0.299 252 H C 2.413 177.718 175.328 -0.039 0.000 1.092 252 H CA 1.216 57.251 56.048 -0.023 0.000 1.302 252 H CB -0.578 29.173 29.762 -0.018 0.000 1.373 252 H HN 0.275 nan 8.280 nan 0.000 0.497 253 L N 0.603 121.870 121.223 0.073 0.000 2.141 253 L HA -0.147 4.194 4.340 0.002 0.000 0.209 253 L C 2.626 179.469 176.870 -0.045 0.000 1.094 253 L CA 1.362 56.190 54.840 -0.019 0.000 0.763 253 L CB -0.480 41.563 42.059 -0.027 0.000 0.908 253 L HN 0.314 nan 8.230 nan 0.000 0.437 254 S N -0.264 115.419 115.700 -0.028 0.000 2.402 254 S HA -0.167 4.305 4.470 0.002 0.000 0.229 254 S C 1.908 176.484 174.600 -0.040 0.000 1.021 254 S CA 0.773 58.949 58.200 -0.040 0.000 0.974 254 S CB -0.147 63.028 63.200 -0.042 0.000 0.800 254 S HN 0.397 nan 8.310 nan 0.000 0.484 255 K N 0.459 120.852 120.400 -0.011 0.000 2.116 255 K HA 0.162 4.484 4.320 0.002 0.000 0.203 255 K C 2.313 178.904 176.600 -0.015 0.000 1.052 255 K CA 1.209 57.503 56.287 0.012 0.000 0.952 255 K CB -0.278 32.267 32.500 0.075 0.000 0.729 255 K HN 0.419 nan 8.250 nan 0.000 0.446 256 M N 0.663 120.196 119.600 -0.113 0.000 2.175 256 M HA -0.094 4.387 4.480 0.002 0.000 0.264 256 M C 2.101 178.273 176.300 -0.214 0.000 1.063 256 M CA 1.356 56.426 55.300 -0.384 0.000 1.119 256 M CB -0.032 32.149 32.600 -0.699 0.000 1.377 256 M HN 0.162 nan 8.290 nan 0.000 0.415 257 A N 0.098 122.831 122.820 -0.144 0.000 1.898 257 A HA -0.216 4.105 4.320 0.002 0.000 0.216 257 A C 1.816 179.329 177.584 -0.118 0.000 1.181 257 A CA 2.031 54.002 52.037 -0.110 0.000 0.620 257 A CB -0.772 18.181 19.000 -0.079 0.000 0.819 257 A HN 0.642 nan 8.150 nan 0.000 0.442 258 E N 0.618 120.749 120.200 -0.115 0.000 2.058 258 E HA -0.216 4.135 4.350 0.002 0.000 0.194 258 E C 1.439 177.902 176.600 -0.229 0.000 0.997 258 E CA 1.787 58.105 56.400 -0.138 0.000 0.801 258 E CB -0.269 29.369 29.700 -0.102 0.000 0.746 258 E HN 0.523 nan 8.360 nan 0.000 0.450 259 D N 0.126 120.385 120.400 -0.235 0.000 2.092 259 D HA -0.173 4.468 4.640 0.002 0.000 0.193 259 D C 2.081 177.958 176.300 -0.705 0.000 0.994 259 D CA 1.419 55.135 54.000 -0.474 0.000 0.828 259 D CB -0.288 40.446 40.800 -0.110 0.000 0.963 259 D HN 0.281 nan 8.370 nan 0.000 0.450 260 L N 0.447 121.492 121.223 -0.296 0.000 2.141 260 L HA -0.085 4.257 4.340 0.002 0.000 0.209 260 L C 2.574 179.378 176.870 -0.109 0.000 1.094 260 L CA 0.455 55.227 54.840 -0.113 0.000 0.763 260 L CB -0.238 41.831 42.059 0.017 0.000 0.908 260 L HN 0.031 nan 8.230 nan 0.000 0.437 261 I N -0.088 120.389 120.570 -0.155 0.000 2.252 261 I HA -0.288 3.883 4.170 0.002 0.000 0.245 261 I C 2.409 178.414 176.117 -0.187 0.000 1.102 261 I CA 1.448 62.672 61.300 -0.127 0.000 1.385 261 I CB -0.073 37.858 38.000 -0.116 0.000 1.064 261 I HN 0.181 nan 8.210 nan 0.000 0.414 262 I N -0.367 120.007 120.570 -0.327 0.000 2.286 262 I HA -0.286 3.885 4.170 0.002 0.000 0.245 262 I C 2.282 178.092 176.117 -0.512 0.000 1.104 262 I CA 1.184 62.179 61.300 -0.508 0.000 1.397 262 I CB -0.368 37.207 38.000 -0.707 0.000 1.072 262 I HN 0.187 nan 8.210 nan 0.000 0.417 263 Y N 0.563 120.597 120.300 -0.443 0.000 2.421 263 Y HA -0.075 4.476 4.550 0.002 0.000 0.292 263 Y C 2.763 178.588 175.900 -0.126 0.000 1.136 263 Y CA 0.265 58.206 58.100 -0.264 0.000 1.255 263 Y CB -1.078 37.402 38.460 0.034 0.000 0.991 263 Y HN 0.111 nan 8.280 nan 0.000 0.552 264 S N -0.559 115.164 115.700 0.039 0.000 2.562 264 S HA -0.036 4.435 4.470 0.002 0.000 0.221 264 S C 1.077 175.679 174.600 0.005 0.000 0.975 264 S CA 0.452 58.672 58.200 0.033 0.000 0.918 264 S CB -0.532 62.681 63.200 0.022 0.000 0.772 264 S HN 0.561 nan 8.310 nan 0.000 0.531 265 T N 0.905 115.444 114.554 -0.026 0.000 2.856 265 T HA 0.140 4.492 4.350 0.002 0.000 0.306 265 T C 1.428 176.143 174.700 0.025 0.000 1.062 265 T CA 0.101 62.200 62.100 -0.001 0.000 1.083 265 T CB 1.007 69.882 68.868 0.012 0.000 0.984 265 T HN 0.179 nan 8.240 nan 0.000 0.542 266 S N 0.829 116.541 115.700 0.020 0.000 2.402 266 S HA -0.117 4.355 4.470 0.002 0.000 0.229 266 S C 1.597 176.201 174.600 0.006 0.000 1.021 266 S CA 0.741 58.947 58.200 0.011 0.000 0.974 266 S CB -0.560 62.643 63.200 0.005 0.000 0.800 266 S HN 0.795 nan 8.310 nan 0.000 0.484 267 E N 1.173 121.392 120.200 0.032 0.000 2.051 267 E HA 0.018 4.369 4.350 0.002 0.000 0.192 267 E C 1.511 178.064 176.600 -0.078 0.000 0.991 267 E CA 1.337 57.741 56.400 0.006 0.000 0.799 267 E CB -0.476 29.264 29.700 0.067 0.000 0.748 267 E HN 0.606 nan 8.360 nan 0.000 0.449 268 F N -0.697 119.078 119.950 -0.291 0.000 2.118 268 F HA 0.173 4.701 4.527 0.002 0.000 0.293 268 F C 2.003 177.467 175.800 -0.559 0.000 1.102 268 F CA 1.253 58.878 58.000 -0.625 0.000 1.247 268 F CB -0.557 37.958 39.000 -0.809 0.000 1.017 268 F HN 0.183 nan 8.300 nan 0.000 0.475 269 G N -0.482 108.260 108.800 -0.097 0.000 2.168 269 G HA2 -0.339 3.623 3.960 0.002 0.000 0.257 269 G HA3 -0.339 3.623 3.960 0.002 0.000 0.257 269 G C 1.050 176.017 174.900 0.112 0.000 0.997 269 G CA 0.465 45.562 45.100 -0.005 0.000 0.708 269 G HN 0.445 nan 8.290 nan 0.000 0.520 270 F N -0.653 119.287 119.950 -0.016 0.000 2.325 270 F HA 0.287 4.815 4.527 0.002 0.000 0.299 270 F C 1.478 177.168 175.800 -0.183 0.000 1.090 270 F CA 0.847 58.749 58.000 -0.163 0.000 1.392 270 F CB 0.024 38.846 39.000 -0.296 0.000 1.053 270 F HN 0.387 nan 8.300 nan 0.000 0.521 271 L N -3.365 117.926 121.223 0.112 0.000 2.838 271 L HA 0.653 4.995 4.340 0.002 0.000 0.266 271 L C -1.121 175.792 176.870 0.070 0.000 1.040 271 L CA -0.682 54.189 54.840 0.052 0.000 0.906 271 L CB 1.954 44.051 42.059 0.062 0.000 1.501 271 L HN -0.429 nan 8.230 nan 0.000 0.407 272 T N 1.456 116.047 114.554 0.062 0.000 2.971 272 T HA 0.700 5.051 4.350 0.002 0.000 0.304 272 T C -0.759 173.989 174.700 0.080 0.000 1.038 272 T CA -0.385 61.752 62.100 0.063 0.000 1.007 272 T CB 1.519 70.415 68.868 0.045 0.000 1.055 272 T HN 0.572 nan 8.240 nan 0.000 0.451 273 L N 2.829 124.106 121.223 0.089 0.000 2.453 273 L HA 0.463 4.804 4.340 0.002 0.000 0.261 273 L C 1.192 178.136 176.870 0.124 0.000 1.179 273 L CA 0.115 55.025 54.840 0.117 0.000 0.813 273 L CB 0.656 42.792 42.059 0.128 0.000 1.110 273 L HN 0.841 nan 8.230 nan 0.000 0.466 274 S N -0.214 115.591 115.700 0.175 0.000 2.593 274 S HA 0.101 4.572 4.470 0.002 0.000 0.269 274 S C 0.691 175.355 174.600 0.108 0.000 1.334 274 S CA -0.565 57.724 58.200 0.149 0.000 1.015 274 S CB 0.579 63.900 63.200 0.201 0.000 0.912 274 S HN 0.590 nan 8.310 nan 0.000 0.541 275 D N 1.712 122.140 120.400 0.045 0.000 2.158 275 D HA -0.089 4.553 4.640 0.002 0.000 0.197 275 D C 2.185 178.446 176.300 -0.065 0.000 0.995 275 D CA 1.832 55.832 54.000 -0.001 0.000 0.846 275 D CB -0.854 39.939 40.800 -0.013 0.000 0.941 275 D HN 0.741 nan 8.370 nan 0.000 0.456 276 A N -0.156 122.583 122.820 -0.134 0.000 1.940 276 A HA -0.149 4.172 4.320 0.002 0.000 0.219 276 A C 1.433 178.637 177.584 -0.633 0.000 1.176 276 A CA 0.972 52.765 52.037 -0.408 0.000 0.631 276 A CB -0.656 18.007 19.000 -0.561 0.000 0.814 276 A HN 0.242 nan 8.150 nan 0.000 0.446 277 F N 0.043 119.999 119.950 0.010 0.000 2.750 277 F HA 0.350 4.878 4.527 0.002 0.000 0.297 277 F C 0.403 176.207 175.800 0.006 0.000 1.138 277 F CA -0.030 57.975 58.000 0.007 0.000 1.346 277 F CB 0.338 39.345 39.000 0.011 0.000 0.965 277 F HN -0.067 nan 8.300 nan 0.000 0.514 278 S N -0.840 114.894 115.700 0.057 0.000 2.618 278 S HA 0.747 5.218 4.470 0.002 0.000 0.277 278 S C -0.242 174.362 174.600 0.006 0.000 1.138 278 S CA -0.856 57.372 58.200 0.047 0.000 0.844 278 S CB 2.233 65.463 63.200 0.050 0.000 1.127 278 S HN 0.159 nan 8.310 nan 0.000 0.474 279 T N -1.440 113.119 114.554 0.008 0.000 2.883 279 T HA 0.837 5.188 4.350 0.002 0.000 0.296 279 T C 0.243 174.943 174.700 0.000 0.000 1.117 279 T CA -0.596 61.502 62.100 -0.003 0.000 1.006 279 T CB 1.416 70.281 68.868 -0.005 0.000 1.191 279 T HN 0.734 nan 8.240 nan 0.000 0.508 280 G N -0.037 108.761 108.800 -0.003 0.000 2.641 280 G HA2 0.593 4.554 3.960 0.002 0.000 0.239 280 G HA3 0.593 4.554 3.960 0.002 0.000 0.239 280 G C -0.698 174.201 174.900 -0.002 0.000 1.402 280 G CA -0.581 44.518 45.100 -0.002 0.000 1.046 280 G HN 1.022 nan 8.290 nan 0.000 0.565 281 S N -1.829 113.870 115.700 -0.002 0.000 2.521 281 S HA 0.415 4.887 4.470 0.002 0.000 0.295 281 S C 1.160 175.758 174.600 -0.003 0.000 1.098 281 S CA 0.278 58.477 58.200 -0.002 0.000 0.999 281 S CB 1.690 64.889 63.200 -0.001 0.000 1.034 281 S HN 1.049 nan 8.310 nan 0.000 0.483 282 S N 4.098 119.796 115.700 -0.003 0.000 2.561 282 S HA 0.004 4.476 4.470 0.002 0.000 0.225 282 S C 1.270 175.869 174.600 -0.002 0.000 0.977 282 S CA 0.533 58.731 58.200 -0.003 0.000 0.926 282 S CB -0.226 62.972 63.200 -0.003 0.000 0.769 282 S HN 0.655 nan 8.310 nan 0.000 0.533 283 L N 0.166 121.388 121.223 -0.002 0.000 2.433 283 L HA 0.572 4.913 4.340 0.002 0.000 0.200 283 L C 0.478 177.347 176.870 -0.002 0.000 1.059 283 L CA 0.799 55.638 54.840 -0.002 0.000 0.835 283 L CB -0.074 41.984 42.059 -0.002 0.000 1.076 283 L HN 0.232 nan 8.230 nan 0.000 0.481 284 M N 2.715 122.315 119.600 -0.001 0.000 2.111 284 M HA 0.275 4.757 4.480 0.002 0.000 0.351 284 M C -1.495 174.804 176.300 -0.001 0.000 1.214 284 M CA -1.520 53.779 55.300 -0.001 0.000 1.120 284 M CB 0.999 33.598 32.600 -0.001 0.000 1.443 284 M HN -0.013 nan 8.290 nan 0.000 0.429 285 P HA -0.238 nan 4.420 nan 0.000 0.220 285 P C 0.969 178.269 177.300 -0.001 0.000 1.144 285 P CA 1.387 64.487 63.100 -0.001 0.000 0.800 285 P CB 0.004 31.703 31.700 -0.001 0.000 0.772 286 Q N -0.566 119.234 119.800 -0.000 0.000 2.398 286 Q HA 0.019 4.360 4.340 0.002 0.000 0.204 286 Q C 0.492 176.493 176.000 0.002 0.000 0.932 286 Q CA 0.666 56.469 55.803 0.001 0.000 0.916 286 Q CB -0.242 28.496 28.738 0.000 0.000 1.024 286 Q HN 0.085 nan 8.270 nan 0.000 0.504 287 K N 2.240 122.641 120.400 0.001 0.000 2.401 287 K HA 0.121 4.442 4.320 0.002 0.000 0.278 287 K C -0.404 176.198 176.600 0.004 0.000 1.018 287 K CA 0.187 56.475 56.287 0.002 0.000 0.981 287 K CB 0.764 33.264 32.500 0.001 0.000 0.933 287 K HN 0.138 nan 8.250 nan 0.000 0.477 288 K N 3.544 123.948 120.400 0.006 0.000 2.640 288 K HA 0.197 4.518 4.320 0.002 0.000 0.245 288 K C -1.069 175.539 176.600 0.013 0.000 0.962 288 K CA -0.482 55.811 56.287 0.010 0.000 0.896 288 K CB 0.587 33.095 32.500 0.014 0.000 1.147 288 K HN 0.415 nan 8.250 nan 0.000 0.445 289 N N 4.696 123.404 118.700 0.013 0.000 2.443 289 N HA 0.261 5.003 4.740 0.002 0.000 0.295 289 N C -2.396 173.129 175.510 0.025 0.000 1.076 289 N CA -1.806 51.252 53.050 0.014 0.000 0.919 289 N CB 1.677 40.168 38.487 0.008 0.000 1.176 289 N HN 0.434 nan 8.380 nan 0.000 0.487 290 P HA 0.128 nan 4.420 nan 0.000 0.228 290 P C -0.229 177.093 177.300 0.036 0.000 1.748 290 P CA -0.083 63.039 63.100 0.037 0.000 0.909 290 P CB 0.099 31.811 31.700 0.020 0.000 1.882 291 D N 1.103 121.527 120.400 0.039 0.000 2.154 291 D HA -0.218 4.423 4.640 0.002 0.000 0.190 291 D C 2.227 178.557 176.300 0.050 0.000 1.003 291 D CA 2.446 56.468 54.000 0.036 0.000 0.849 291 D CB -0.410 40.409 40.800 0.032 0.000 0.942 291 D HN 0.287 nan 8.370 nan 0.000 0.446 292 S N 0.074 115.829 115.700 0.091 0.000 2.365 292 S HA -0.205 4.266 4.470 0.002 0.000 0.225 292 S C 2.215 176.844 174.600 0.049 0.000 1.039 292 S CA 0.982 59.251 58.200 0.114 0.000 1.033 292 S CB -0.888 62.453 63.200 0.234 0.000 0.887 292 S HN 0.296 nan 8.310 nan 0.000 0.447 293 L N 1.388 122.628 121.223 0.029 0.000 2.017 293 L HA -0.121 4.221 4.340 0.002 0.000 0.208 293 L C 3.026 179.888 176.870 -0.015 0.000 1.073 293 L CA 1.889 56.724 54.840 -0.009 0.000 0.745 293 L CB -0.699 41.349 42.059 -0.019 0.000 0.894 293 L HN 0.422 nan 8.230 nan 0.000 0.432 294 E N 0.072 120.268 120.200 -0.006 0.000 2.077 294 E HA -0.210 4.141 4.350 0.002 0.000 0.193 294 E C 2.356 178.953 176.600 -0.005 0.000 0.989 294 E CA 0.990 57.384 56.400 -0.010 0.000 0.800 294 E CB -0.117 29.580 29.700 -0.006 0.000 0.746 294 E HN 0.443 nan 8.360 nan 0.000 0.452 295 L N 0.663 121.890 121.223 0.007 0.000 2.017 295 L HA -0.207 4.135 4.340 0.002 0.000 0.208 295 L C 2.487 179.359 176.870 0.003 0.000 1.073 295 L CA 1.033 55.879 54.840 0.010 0.000 0.745 295 L CB -0.390 41.683 42.059 0.023 0.000 0.894 295 L HN 0.173 nan 8.230 nan 0.000 0.432 296 I N -0.480 120.089 120.570 -0.002 0.000 2.163 296 I HA -0.338 3.833 4.170 0.002 0.000 0.243 296 I C 2.861 178.967 176.117 -0.020 0.000 1.085 296 I CA 1.302 62.594 61.300 -0.013 0.000 1.347 296 I CB -0.339 37.644 38.000 -0.028 0.000 1.044 296 I HN 0.253 nan 8.210 nan 0.000 0.408 297 R N 1.022 121.507 120.500 -0.025 0.000 2.091 297 R HA -0.196 4.146 4.340 0.002 0.000 0.238 297 R C 2.515 178.803 176.300 -0.019 0.000 1.136 297 R CA 2.020 58.102 56.100 -0.029 0.000 0.959 297 R CB -0.215 30.064 30.300 -0.035 0.000 0.856 297 R HN 0.470 nan 8.270 nan 0.000 0.437 298 S N 0.197 115.890 115.700 -0.011 0.000 2.442 298 S HA -0.056 4.416 4.470 0.002 0.000 0.236 298 S C 1.517 176.120 174.600 0.005 0.000 1.007 298 S CA 0.694 58.893 58.200 -0.002 0.000 0.965 298 S CB -0.012 63.188 63.200 0.001 0.000 0.773 298 S HN 0.210 nan 8.310 nan 0.000 0.504 299 K N 2.113 122.514 120.400 0.002 0.000 2.365 299 K HA 0.053 4.374 4.320 0.002 0.000 0.199 299 K C 2.512 179.117 176.600 0.008 0.000 1.045 299 K CA 1.119 57.410 56.287 0.006 0.000 0.962 299 K CB -0.868 31.633 32.500 0.003 0.000 0.759 299 K HN 0.722 nan 8.250 nan 0.000 0.469 300 S N 0.162 115.861 115.700 -0.001 0.000 2.356 300 S HA -0.114 4.358 4.470 0.002 0.000 0.223 300 S C 2.260 176.890 174.600 0.050 0.000 1.032 300 S CA 1.335 59.534 58.200 -0.002 0.000 1.005 300 S CB -0.924 62.255 63.200 -0.035 0.000 0.867 300 S HN 0.312 nan 8.310 nan 0.000 0.449 301 G N 1.904 110.736 108.800 0.054 0.000 2.418 301 G HA2 -0.190 3.771 3.960 0.002 0.000 0.217 301 G HA3 -0.190 3.771 3.960 0.002 0.000 0.217 301 G C 1.552 176.521 174.900 0.115 0.000 1.158 301 G CA 0.701 45.872 45.100 0.118 0.000 0.771 301 G HN 0.543 nan 8.290 nan 0.000 0.545 302 R N -0.060 120.473 120.500 0.056 0.000 2.083 302 R HA -0.079 4.262 4.340 0.002 0.000 0.237 302 R C 2.598 178.912 176.300 0.023 0.000 1.137 302 R CA 1.817 57.936 56.100 0.031 0.000 0.951 302 R CB -0.464 29.847 30.300 0.019 0.000 0.851 302 R HN 0.271 nan 8.270 nan 0.000 0.434 303 V N 0.843 120.775 119.914 0.030 0.000 2.427 303 V HA -0.208 3.913 4.120 0.002 0.000 0.248 303 V C 2.048 178.163 176.094 0.034 0.000 1.051 303 V CA 1.677 63.981 62.300 0.006 0.000 1.048 303 V CB -0.711 31.098 31.823 -0.023 0.000 0.666 303 V HN 0.340 nan 8.190 nan 0.000 0.456 304 F N 2.433 122.344 119.950 -0.065 0.000 2.126 304 F HA -0.078 4.450 4.527 0.002 0.000 0.299 304 F C 2.147 177.917 175.800 -0.049 0.000 1.096 304 F CA 1.543 59.505 58.000 -0.062 0.000 1.255 304 F CB -1.000 37.967 39.000 -0.055 0.000 0.997 304 F HN 0.139 nan 8.300 nan 0.000 0.479 305 G N 0.736 109.408 108.800 -0.214 0.000 2.442 305 G HA2 -0.258 3.703 3.960 0.002 0.000 0.219 305 G HA3 -0.258 3.703 3.960 0.002 0.000 0.219 305 G C 1.825 176.569 174.900 -0.260 0.000 1.141 305 G CA 0.638 45.552 45.100 -0.309 0.000 0.763 305 G HN 0.212 nan 8.290 nan 0.000 0.554 306 R N -0.268 120.138 120.500 -0.157 0.000 2.092 306 R HA 0.037 4.379 4.340 0.002 0.000 0.231 306 R C 2.455 178.670 176.300 -0.142 0.000 1.119 306 R CA 0.783 56.815 56.100 -0.114 0.000 0.970 306 R CB -1.220 29.047 30.300 -0.056 0.000 0.864 306 R HN 0.464 nan 8.270 nan 0.000 0.440 307 L N 0.826 121.947 121.223 -0.171 0.000 2.017 307 L HA -0.025 4.316 4.340 0.002 0.000 0.208 307 L C 2.185 178.928 176.870 -0.213 0.000 1.073 307 L CA 2.126 56.877 54.840 -0.149 0.000 0.745 307 L CB -0.904 41.110 42.059 -0.075 0.000 0.894 307 L HN 0.141 nan 8.230 nan 0.000 0.432 308 A N -1.300 121.274 122.820 -0.410 0.000 1.908 308 A HA -0.251 4.071 4.320 0.002 0.000 0.218 308 A C 2.521 179.965 177.584 -0.233 0.000 1.181 308 A CA 2.076 53.876 52.037 -0.395 0.000 0.627 308 A CB -1.282 17.320 19.000 -0.662 0.000 0.818 308 A HN 0.591 nan 8.150 nan 0.000 0.445 309 S N -0.360 115.211 115.700 -0.215 0.000 2.359 309 S HA -0.164 4.308 4.470 0.002 0.000 0.222 309 S C 1.881 176.415 174.600 -0.110 0.000 1.038 309 S CA 1.776 59.891 58.200 -0.141 0.000 1.051 309 S CB -0.413 62.716 63.200 -0.119 0.000 0.944 309 S HN 0.372 nan 8.310 nan 0.000 0.433 310 I N 1.638 122.145 120.570 -0.105 0.000 2.315 310 I HA -0.054 4.117 4.170 0.002 0.000 0.248 310 I C 2.324 178.389 176.117 -0.086 0.000 1.117 310 I CA 0.897 62.143 61.300 -0.090 0.000 1.404 310 I CB -1.565 36.383 38.000 -0.087 0.000 1.071 310 I HN 0.349 nan 8.210 nan 0.000 0.419 311 L N -0.300 120.870 121.223 -0.087 0.000 2.046 311 L HA -0.225 4.117 4.340 0.002 0.000 0.208 311 L C 2.668 179.500 176.870 -0.064 0.000 1.077 311 L CA 1.437 56.236 54.840 -0.069 0.000 0.747 311 L CB -0.390 41.633 42.059 -0.061 0.000 0.896 311 L HN 0.239 nan 8.230 nan 0.000 0.432 312 M N -0.890 118.665 119.600 -0.074 0.000 2.200 312 M HA -0.153 4.328 4.480 0.002 0.000 0.265 312 M C 2.137 178.400 176.300 -0.062 0.000 1.066 312 M CA 1.367 56.629 55.300 -0.064 0.000 1.127 312 M CB 0.112 32.670 32.600 -0.070 0.000 1.379 312 M HN 0.010 nan 8.290 nan 0.000 0.420 313 V N 1.086 120.959 119.914 -0.070 0.000 2.343 313 V HA -0.287 3.835 4.120 0.002 0.000 0.247 313 V C 2.265 178.316 176.094 -0.071 0.000 1.051 313 V CA 1.726 63.984 62.300 -0.071 0.000 1.036 313 V CB -0.589 31.189 31.823 -0.076 0.000 0.654 313 V HN 0.532 nan 8.190 nan 0.000 0.451 314 L N -0.670 120.512 121.223 -0.069 0.000 2.179 314 L HA 0.010 4.351 4.340 0.002 0.000 0.208 314 L C 1.531 178.370 176.870 -0.051 0.000 1.096 314 L CA 0.535 55.337 54.840 -0.064 0.000 0.779 314 L CB -0.319 41.704 42.059 -0.061 0.000 0.922 314 L HN 0.150 nan 8.230 nan 0.000 0.443 315 K N 1.500 121.873 120.400 -0.045 0.000 2.466 315 K HA -0.053 4.269 4.320 0.002 0.000 0.278 315 K C 0.948 177.528 176.600 -0.033 0.000 1.048 315 K CA 1.045 57.311 56.287 -0.035 0.000 1.088 315 K CB 0.219 32.700 32.500 -0.031 0.000 0.884 315 K HN 0.329 nan 8.250 nan 0.000 0.478 316 G N 3.642 112.426 108.800 -0.027 0.000 2.168 316 G HA2 -0.275 3.687 3.960 0.002 0.000 0.263 316 G HA3 -0.275 3.687 3.960 0.002 0.000 0.263 316 G C 0.282 175.164 174.900 -0.030 0.000 0.977 316 G CA 0.406 45.491 45.100 -0.025 0.000 0.659 316 G HN 0.554 nan 8.290 nan 0.000 0.533 317 L N 2.177 123.377 121.223 -0.039 0.000 2.380 317 L HA 0.368 4.710 4.340 0.002 0.000 0.273 317 L C -0.630 176.217 176.870 -0.037 0.000 1.138 317 L CA -1.556 53.256 54.840 -0.048 0.000 0.832 317 L CB 0.532 42.550 42.059 -0.068 0.000 1.124 317 L HN 0.109 nan 8.230 nan 0.000 0.454 318 P HA 0.195 nan 4.420 nan 0.000 0.276 318 P C -0.757 176.531 177.300 -0.020 0.000 1.252 318 P CA -0.561 62.526 63.100 -0.022 0.000 0.802 318 P CB 1.079 32.769 31.700 -0.017 0.000 1.035 319 S N -0.168 115.529 115.700 -0.005 0.000 2.585 319 S HA 0.237 4.708 4.470 0.002 0.000 0.273 319 S C 1.376 175.984 174.600 0.015 0.000 1.339 319 S CA 0.057 58.261 58.200 0.006 0.000 1.028 319 S CB 0.543 63.751 63.200 0.013 0.000 0.906 319 S HN 0.730 nan 8.310 nan 0.000 0.528 320 T N -0.014 114.562 114.554 0.036 0.000 3.587 320 T HA 0.181 4.533 4.350 0.002 0.000 0.221 320 T C 0.355 175.093 174.700 0.064 0.000 0.921 320 T CA -0.179 61.953 62.100 0.053 0.000 1.426 320 T CB -0.649 68.263 68.868 0.074 0.000 1.340 320 T HN 0.497 nan 8.240 nan 0.000 0.423 321 Y N 3.322 123.622 120.300 0.001 0.000 2.346 321 Y HA 0.518 5.069 4.550 0.003 0.000 0.330 321 Y C -0.428 175.469 175.900 -0.004 0.000 1.178 321 Y CA -0.705 57.394 58.100 -0.001 0.000 1.331 321 Y CB 0.387 38.845 38.460 -0.003 0.000 1.253 321 Y HN 0.336 nan 8.280 nan 0.000 0.529 322 N N 5.106 123.236 118.700 -0.951 0.000 2.235 322 N HA 0.123 4.864 4.740 0.002 0.000 0.293 322 N C -0.014 174.968 175.510 -0.880 0.000 1.083 322 N CA -0.760 51.920 53.050 -0.616 0.000 0.801 322 N CB 2.184 40.487 38.487 -0.307 0.000 1.559 322 N HN 0.702 nan 8.380 nan 0.000 0.472 323 K N 0.802 120.973 120.400 -0.381 0.000 2.281 323 K HA -0.143 4.178 4.320 0.002 0.000 0.203 323 K C 0.077 176.580 176.600 -0.162 0.000 1.046 323 K CA 1.586 57.772 56.287 -0.167 0.000 0.938 323 K CB 0.150 32.649 32.500 -0.002 0.000 0.737 323 K HN 0.409 nan 8.250 nan 0.000 0.458 324 D N 0.976 121.265 120.400 -0.185 0.000 2.158 324 D HA -0.211 4.431 4.640 0.002 0.000 0.197 324 D C 1.611 177.835 176.300 -0.126 0.000 0.995 324 D CA 1.110 55.032 54.000 -0.130 0.000 0.846 324 D CB -0.192 40.533 40.800 -0.125 0.000 0.941 324 D HN 0.223 nan 8.370 nan 0.000 0.456 325 L N 0.720 121.827 121.223 -0.192 0.000 2.263 325 L HA -0.237 4.105 4.340 0.002 0.000 0.216 325 L C 2.332 179.178 176.870 -0.039 0.000 1.111 325 L CA 1.131 55.895 54.840 -0.127 0.000 0.773 325 L CB -0.846 41.115 42.059 -0.163 0.000 0.906 325 L HN 0.250 nan 8.230 nan 0.000 0.439 326 Q N -0.481 119.311 119.800 -0.013 0.000 2.541 326 Q HA -0.159 4.182 4.340 0.002 0.000 0.215 326 Q C 1.304 177.300 176.000 -0.006 0.000 0.977 326 Q CA 0.765 56.582 55.803 0.023 0.000 0.934 326 Q CB -0.112 28.652 28.738 0.043 0.000 0.988 326 Q HN 0.438 nan 8.270 nan 0.000 0.521 327 E N 1.883 122.066 120.200 -0.028 0.000 2.427 327 E HA -0.132 4.219 4.350 0.002 0.000 0.196 327 E C 1.155 177.736 176.600 -0.032 0.000 1.028 327 E CA 1.024 57.404 56.400 -0.033 0.000 0.864 327 E CB 0.115 29.788 29.700 -0.046 0.000 0.813 327 E HN 0.715 nan 8.360 nan 0.000 0.514 328 D N 1.054 121.435 120.400 -0.033 0.000 2.117 328 D HA -0.187 4.455 4.640 0.002 0.000 0.198 328 D C 1.586 177.883 176.300 -0.004 0.000 0.982 328 D CA 0.983 54.963 54.000 -0.034 0.000 0.828 328 D CB -0.373 40.387 40.800 -0.068 0.000 0.967 328 D HN 0.053 nan 8.370 nan 0.000 0.464 329 K N 0.441 120.839 120.400 -0.004 0.000 2.020 329 K HA -0.186 4.136 4.320 0.002 0.000 0.212 329 K C 2.360 178.942 176.600 -0.030 0.000 1.050 329 K CA 1.839 58.113 56.287 -0.022 0.000 0.929 329 K CB -0.162 32.314 32.500 -0.040 0.000 0.714 329 K HN 0.280 nan 8.250 nan 0.000 0.443 330 E N 0.129 120.315 120.200 -0.024 0.000 2.077 330 E HA -0.175 4.176 4.350 0.002 0.000 0.193 330 E C 2.046 178.653 176.600 0.011 0.000 0.989 330 E CA 0.960 57.351 56.400 -0.016 0.000 0.800 330 E CB -0.088 29.602 29.700 -0.017 0.000 0.746 330 E HN 0.359 nan 8.360 nan 0.000 0.452 331 A N 0.842 123.671 122.820 0.015 0.000 1.877 331 A HA -0.157 4.165 4.320 0.002 0.000 0.216 331 A C 2.497 180.144 177.584 0.104 0.000 1.186 331 A CA 1.242 53.300 52.037 0.035 0.000 0.620 331 A CB -0.721 18.283 19.000 0.007 0.000 0.822 331 A HN 0.118 nan 8.150 nan 0.000 0.443 332 V N 0.231 120.225 119.914 0.133 0.000 2.295 332 V HA -0.287 3.834 4.120 0.002 0.000 0.246 332 V C 2.446 178.713 176.094 0.288 0.000 1.049 332 V CA 2.145 64.600 62.300 0.259 0.000 1.024 332 V CB -0.698 31.255 31.823 0.217 0.000 0.648 332 V HN 0.575 nan 8.190 nan 0.000 0.447 333 I N 0.416 121.083 120.570 0.162 0.000 2.208 333 I HA -0.262 3.909 4.170 0.002 0.000 0.245 333 I C 2.412 178.631 176.117 0.169 0.000 1.097 333 I CA 2.103 63.498 61.300 0.157 0.000 1.363 333 I CB -0.467 37.515 38.000 -0.030 0.000 1.051 333 I HN 0.420 nan 8.210 nan 0.000 0.413 334 D N 0.802 121.270 120.400 0.115 0.000 2.104 334 D HA -0.158 4.484 4.640 0.002 0.000 0.194 334 D C 2.125 178.499 176.300 0.123 0.000 0.994 334 D CA 1.459 55.515 54.000 0.093 0.000 0.830 334 D CB -0.056 40.777 40.800 0.055 0.000 0.959 334 D HN 0.096 nan 8.370 nan 0.000 0.452 335 V N -0.075 119.934 119.914 0.157 0.000 2.407 335 V HA -0.192 3.929 4.120 0.002 0.000 0.248 335 V C 2.702 178.946 176.094 0.249 0.000 1.055 335 V CA 1.249 63.644 62.300 0.157 0.000 1.049 335 V CB -0.359 31.538 31.823 0.122 0.000 0.662 335 V HN 0.150 nan 8.190 nan 0.000 0.455 336 V N 0.260 120.393 119.914 0.365 0.000 2.261 336 V HA -0.268 3.853 4.120 0.002 0.000 0.246 336 V C 2.330 178.552 176.094 0.213 0.000 1.047 336 V CA 2.370 64.871 62.300 0.335 0.000 1.015 336 V CB -0.655 31.345 31.823 0.296 0.000 0.642 336 V HN 0.557 nan 8.190 nan 0.000 0.446 337 D N -0.383 120.129 120.400 0.187 0.000 2.117 337 D HA -0.140 4.501 4.640 0.002 0.000 0.197 337 D C 2.261 178.620 176.300 0.099 0.000 0.987 337 D CA 1.847 55.927 54.000 0.133 0.000 0.829 337 D CB -0.492 40.378 40.800 0.117 0.000 0.961 337 D HN 0.397 nan 8.370 nan 0.000 0.460 338 T N 1.263 115.874 114.554 0.094 0.000 2.652 338 T HA -0.108 4.243 4.350 0.002 0.000 0.267 338 T C 2.183 176.917 174.700 0.057 0.000 1.039 338 T CA 0.525 62.662 62.100 0.062 0.000 1.153 338 T CB -0.398 68.499 68.868 0.049 0.000 0.863 338 T HN 0.109 nan 8.240 nan 0.000 0.428 339 L N 0.541 121.811 121.223 0.078 0.000 2.017 339 L HA -0.160 4.181 4.340 0.002 0.000 0.208 339 L C 2.879 179.795 176.870 0.078 0.000 1.073 339 L CA 1.431 56.315 54.840 0.074 0.000 0.745 339 L CB -0.812 41.314 42.059 0.112 0.000 0.894 339 L HN 0.331 nan 8.230 nan 0.000 0.432 340 T N -0.331 114.286 114.554 0.105 0.000 2.699 340 T HA -0.234 4.117 4.350 0.002 0.000 0.268 340 T C 1.807 176.502 174.700 -0.008 0.000 1.036 340 T CA 1.458 63.619 62.100 0.102 0.000 1.147 340 T CB -0.258 68.688 68.868 0.129 0.000 0.862 340 T HN 0.506 nan 8.240 nan 0.000 0.446 341 A N 0.715 123.540 122.820 0.008 0.000 1.854 341 A HA 0.037 4.358 4.320 0.002 0.000 0.214 341 A C 2.594 180.166 177.584 -0.021 0.000 1.192 341 A CA 1.026 53.054 52.037 -0.015 0.000 0.611 341 A CB -0.996 18.013 19.000 0.015 0.000 0.832 341 A HN 0.316 nan 8.150 nan 0.000 0.442 342 V N 0.032 119.944 119.914 -0.003 0.000 2.324 342 V HA -0.249 3.872 4.120 0.002 0.000 0.250 342 V C 2.546 178.622 176.094 -0.030 0.000 1.060 342 V CA 1.924 64.219 62.300 -0.009 0.000 1.042 342 V CB -0.718 31.103 31.823 -0.003 0.000 0.650 342 V HN 0.480 nan 8.190 nan 0.000 0.450 343 L N -0.492 120.714 121.223 -0.028 0.000 2.017 343 L HA -0.195 4.147 4.340 0.002 0.000 0.208 343 L C 2.507 179.332 176.870 -0.075 0.000 1.073 343 L CA 1.860 56.682 54.840 -0.031 0.000 0.745 343 L CB -1.151 40.922 42.059 0.024 0.000 0.894 343 L HN 0.411 nan 8.230 nan 0.000 0.432 344 Q N -1.623 118.094 119.800 -0.139 0.000 2.119 344 Q HA -0.132 4.210 4.340 0.002 0.000 0.201 344 Q C 2.228 178.182 176.000 -0.077 0.000 0.972 344 Q CA 1.217 56.932 55.803 -0.148 0.000 0.847 344 Q CB -0.081 28.520 28.738 -0.229 0.000 0.903 344 Q HN 0.336 nan 8.270 nan 0.000 0.433 345 V N 0.780 120.665 119.914 -0.047 0.000 2.358 345 V HA -0.241 3.880 4.120 0.002 0.000 0.246 345 V C 2.224 178.187 176.094 -0.218 0.000 1.047 345 V CA 1.743 64.024 62.300 -0.032 0.000 1.035 345 V CB -0.845 31.011 31.823 0.055 0.000 0.658 345 V HN 0.383 nan 8.190 nan 0.000 0.452 346 A N -0.500 122.230 122.820 -0.149 0.000 1.902 346 A HA -0.228 4.093 4.320 0.002 0.000 0.217 346 A C 2.402 179.865 177.584 -0.201 0.000 1.181 346 A CA 2.499 54.435 52.037 -0.169 0.000 0.623 346 A CB -0.946 17.989 19.000 -0.107 0.000 0.818 346 A HN 0.478 nan 8.150 nan 0.000 0.443 347 T N -0.322 114.139 114.554 -0.156 0.000 2.708 347 T HA -0.050 4.301 4.350 0.002 0.000 0.266 347 T C 1.970 176.551 174.700 -0.197 0.000 1.037 347 T CA 1.586 63.611 62.100 -0.124 0.000 1.146 347 T CB -0.636 68.196 68.868 -0.061 0.000 0.865 347 T HN 0.600 nan 8.240 nan 0.000 0.435 348 G N 0.995 109.609 108.800 -0.311 0.000 2.446 348 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 348 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 348 G C 1.717 176.081 174.900 -0.894 0.000 1.168 348 G CA 1.010 45.799 45.100 -0.519 0.000 0.771 348 G HN 0.427 nan 8.290 nan 0.000 0.551 349 V N 1.594 120.855 119.914 -1.088 0.000 2.252 349 V HA -0.194 3.927 4.120 0.002 0.000 0.249 349 V C 2.825 178.773 176.094 -0.243 0.000 1.056 349 V CA 1.504 63.408 62.300 -0.660 0.000 1.022 349 V CB -0.374 31.210 31.823 -0.398 0.000 0.641 349 V HN 0.297 nan 8.190 nan 0.000 0.445 350 I N 1.121 121.587 120.570 -0.173 0.000 2.252 350 I HA -0.166 4.005 4.170 0.002 0.000 0.245 350 I C 2.701 178.822 176.117 0.006 0.000 1.102 350 I CA 2.195 63.471 61.300 -0.041 0.000 1.385 350 I CB -1.488 36.483 38.000 -0.048 0.000 1.064 350 I HN 0.564 nan 8.210 nan 0.000 0.414 351 S N 0.200 115.882 115.700 -0.030 0.000 2.406 351 S HA -0.106 4.365 4.470 0.002 0.000 0.228 351 S C 1.812 176.443 174.600 0.052 0.000 1.020 351 S CA 1.345 59.557 58.200 0.020 0.000 0.965 351 S CB -0.835 62.372 63.200 0.012 0.000 0.798 351 S HN 0.590 nan 8.310 nan 0.000 0.488 352 T N 0.229 114.812 114.554 0.049 0.000 3.040 352 T HA 0.404 4.756 4.350 0.002 0.000 0.250 352 T C 0.515 175.283 174.700 0.113 0.000 1.058 352 T CA -0.319 61.846 62.100 0.108 0.000 0.988 352 T CB -0.804 68.186 68.868 0.204 0.000 0.993 352 T HN 0.451 nan 8.240 nan 0.000 0.519 353 L N 0.526 121.810 121.223 0.101 0.000 2.467 353 L HA 0.517 4.858 4.340 0.002 0.000 0.270 353 L C -0.055 176.878 176.870 0.106 0.000 1.205 353 L CA -0.499 54.410 54.840 0.114 0.000 0.828 353 L CB 0.061 42.200 42.059 0.133 0.000 1.101 353 L HN 0.110 nan 8.230 nan 0.000 0.479 354 Q N 2.857 122.705 119.800 0.081 0.000 2.331 354 Q HA 0.605 4.946 4.340 0.002 0.000 0.267 354 Q C -0.773 175.231 176.000 0.007 0.000 1.006 354 Q CA -0.780 55.051 55.803 0.046 0.000 0.818 354 Q CB 1.593 30.352 28.738 0.036 0.000 1.276 354 Q HN 0.827 nan 8.270 nan 0.000 0.450 355 I N 0.010 120.549 120.570 -0.052 0.000 2.677 355 I HA 0.532 4.703 4.170 0.002 0.000 0.305 355 I C -0.260 175.769 176.117 -0.147 0.000 0.988 355 I CA -0.669 60.522 61.300 -0.183 0.000 1.260 355 I CB 1.914 39.656 38.000 -0.431 0.000 1.410 355 I HN 0.472 nan 8.210 nan 0.000 0.523 356 S N 3.515 119.120 115.700 -0.158 0.000 2.528 356 S HA 0.334 4.806 4.470 0.002 0.000 0.303 356 S C 0.643 175.143 174.600 -0.166 0.000 1.123 356 S CA -0.791 57.345 58.200 -0.107 0.000 1.138 356 S CB 0.540 63.716 63.200 -0.040 0.000 0.984 356 S HN 0.782 nan 8.310 nan 0.000 0.474 357 K N 2.659 122.959 120.400 -0.167 0.000 2.209 357 K HA -0.118 4.204 4.320 0.002 0.000 0.204 357 K C 1.358 177.871 176.600 -0.145 0.000 1.048 357 K CA 1.532 57.709 56.287 -0.184 0.000 0.940 357 K CB 0.040 32.461 32.500 -0.131 0.000 0.729 357 K HN 0.552 nan 8.250 nan 0.000 0.451 358 E N 0.890 121.031 120.200 -0.098 0.000 2.051 358 E HA -0.137 4.215 4.350 0.002 0.000 0.192 358 E C 1.673 178.229 176.600 -0.073 0.000 0.991 358 E CA 1.142 57.498 56.400 -0.073 0.000 0.799 358 E CB -0.137 29.535 29.700 -0.046 0.000 0.748 358 E HN 0.229 nan 8.360 nan 0.000 0.449 359 N N -0.125 118.544 118.700 -0.051 0.000 2.270 359 N HA -0.057 4.685 4.740 0.002 0.000 0.181 359 N C 1.704 177.199 175.510 -0.025 0.000 1.016 359 N CA 0.924 53.978 53.050 0.006 0.000 0.870 359 N CB -0.099 38.440 38.487 0.086 0.000 0.979 359 N HN 0.218 nan 8.380 nan 0.000 0.431 360 M N 0.489 119.966 119.600 -0.204 0.000 2.099 360 M HA -0.151 4.330 4.480 0.002 0.000 0.262 360 M C 2.161 178.244 176.300 -0.363 0.000 1.067 360 M CA 1.366 56.362 55.300 -0.507 0.000 1.124 360 M CB -0.214 32.007 32.600 -0.631 0.000 1.353 360 M HN 0.030 nan 8.290 nan 0.000 0.410 361 E N 1.120 121.166 120.200 -0.257 0.000 2.058 361 E HA -0.226 4.125 4.350 0.002 0.000 0.194 361 E C 1.978 178.444 176.600 -0.223 0.000 0.997 361 E CA 1.495 57.757 56.400 -0.230 0.000 0.801 361 E CB -0.181 29.431 29.700 -0.146 0.000 0.746 361 E HN 0.157 nan 8.360 nan 0.000 0.450 362 K N 0.050 120.365 120.400 -0.142 0.000 2.209 362 K HA -0.085 4.237 4.320 0.002 0.000 0.204 362 K C 1.757 178.293 176.600 -0.106 0.000 1.048 362 K CA 1.176 57.403 56.287 -0.100 0.000 0.940 362 K CB -0.232 32.236 32.500 -0.053 0.000 0.729 362 K HN 0.236 nan 8.250 nan 0.000 0.451 363 A N 1.019 123.776 122.820 -0.105 0.000 2.119 363 A HA 0.055 4.377 4.320 0.002 0.000 0.216 363 A C 1.022 178.498 177.584 -0.179 0.000 1.152 363 A CA 0.094 52.096 52.037 -0.058 0.000 0.708 363 A CB -0.200 18.878 19.000 0.130 0.000 0.805 363 A HN 0.249 nan 8.150 nan 0.000 0.460 364 L N 2.708 123.708 121.223 -0.372 0.000 2.623 364 L HA 0.112 4.453 4.340 0.002 0.000 0.281 364 L C 0.430 177.042 176.870 -0.431 0.000 1.150 364 L CA -0.228 54.188 54.840 -0.707 0.000 0.965 364 L CB -0.264 40.919 42.059 -1.460 0.000 1.303 364 L HN 0.354 nan 8.230 nan 0.000 0.467 365 T N -0.164 114.353 114.554 -0.063 0.000 2.929 365 T HA 0.376 4.727 4.350 0.002 0.000 0.284 365 T C -1.863 173.066 174.700 0.381 0.000 1.014 365 T CA -2.168 60.030 62.100 0.163 0.000 1.051 365 T CB 1.870 70.775 68.868 0.063 0.000 1.028 365 T HN 0.143 nan 8.240 nan 0.000 0.485 366 P HA -0.183 nan 4.420 nan 0.000 0.216 366 P C 1.108 178.519 177.300 0.185 0.000 1.154 366 P CA 1.281 64.507 63.100 0.209 0.000 0.865 366 P CB -0.019 31.707 31.700 0.043 0.000 0.789 367 E N -0.936 119.343 120.200 0.131 0.000 2.219 367 E HA -0.171 4.180 4.350 0.002 0.000 0.198 367 E C 1.909 178.581 176.600 0.119 0.000 0.998 367 E CA 1.128 57.590 56.400 0.103 0.000 0.818 367 E CB -1.125 28.614 29.700 0.065 0.000 0.741 367 E HN 0.315 nan 8.360 nan 0.000 0.477 368 M N -0.078 119.615 119.600 0.155 0.000 2.446 368 M HA -0.054 4.428 4.480 0.002 0.000 0.263 368 M C 0.977 177.369 176.300 0.153 0.000 1.066 368 M CA 1.000 56.391 55.300 0.152 0.000 1.087 368 M CB -0.019 32.691 32.600 0.183 0.000 1.406 368 M HN 0.130 nan 8.290 nan 0.000 0.459 369 L N -0.961 120.347 121.223 0.143 0.000 2.685 369 L HA 0.195 4.536 4.340 0.002 0.000 0.233 369 L C 2.233 179.139 176.870 0.061 0.000 1.173 369 L CA -0.447 54.436 54.840 0.072 0.000 0.961 369 L CB -0.585 41.456 42.059 -0.030 0.000 1.217 369 L HN 0.157 nan 8.230 nan 0.000 0.478 370 A N 0.185 123.060 122.820 0.091 0.000 1.972 370 A HA -0.145 4.177 4.320 0.002 0.000 0.219 370 A C 2.333 179.966 177.584 0.082 0.000 1.169 370 A CA 2.115 54.196 52.037 0.073 0.000 0.635 370 A CB -0.482 18.546 19.000 0.047 0.000 0.810 370 A HN 0.351 nan 8.150 nan 0.000 0.446 371 T N 0.323 114.952 114.554 0.125 0.000 2.777 371 T HA -0.105 4.246 4.350 0.002 0.000 0.266 371 T C 1.451 176.260 174.700 0.182 0.000 1.040 371 T CA 1.414 63.636 62.100 0.202 0.000 1.141 371 T CB -0.376 68.630 68.868 0.230 0.000 0.868 371 T HN 0.473 nan 8.240 nan 0.000 0.444 372 D N 1.141 121.607 120.400 0.110 0.000 2.117 372 D HA -0.044 4.597 4.640 0.002 0.000 0.197 372 D C 2.031 178.363 176.300 0.053 0.000 0.987 372 D CA 0.559 54.593 54.000 0.056 0.000 0.829 372 D CB -0.482 40.304 40.800 -0.023 0.000 0.961 372 D HN 0.175 nan 8.370 nan 0.000 0.460 373 L N 0.810 122.040 121.223 0.012 0.000 2.079 373 L HA -0.109 4.232 4.340 0.002 0.000 0.210 373 L C 2.105 179.082 176.870 0.179 0.000 1.081 373 L CA 1.544 56.404 54.840 0.033 0.000 0.752 373 L CB -0.525 41.545 42.059 0.019 0.000 0.896 373 L HN -0.028 nan 8.230 nan 0.000 0.433 374 A N -1.015 121.900 122.820 0.159 0.000 1.897 374 A HA -0.152 4.169 4.320 0.002 0.000 0.215 374 A C 2.178 179.896 177.584 0.224 0.000 1.181 374 A CA 1.577 53.706 52.037 0.154 0.000 0.620 374 A CB -0.908 18.160 19.000 0.113 0.000 0.821 374 A HN 0.413 nan 8.150 nan 0.000 0.443 375 L N -1.277 120.100 121.223 0.257 0.000 2.131 375 L HA -0.152 4.189 4.340 0.002 0.000 0.210 375 L C 2.242 179.185 176.870 0.122 0.000 1.092 375 L CA 2.219 57.176 54.840 0.196 0.000 0.759 375 L CB -0.977 41.151 42.059 0.115 0.000 0.903 375 L HN 0.565 nan 8.230 nan 0.000 0.435 376 Y N -0.382 119.929 120.300 0.018 0.000 2.114 376 Y HA -0.300 4.251 4.550 0.002 0.000 0.282 376 Y C 2.184 178.058 175.900 -0.043 0.000 1.165 376 Y CA 2.199 60.291 58.100 -0.012 0.000 1.148 376 Y CB -0.268 38.198 38.460 0.010 0.000 0.972 376 Y HN 0.199 nan 8.280 nan 0.000 0.504 377 L N -1.109 120.200 121.223 0.143 0.000 2.141 377 L HA -0.192 4.149 4.340 0.002 0.000 0.209 377 L C 2.350 179.169 176.870 -0.084 0.000 1.094 377 L CA 0.766 55.576 54.840 -0.051 0.000 0.763 377 L CB -0.633 41.366 42.059 -0.100 0.000 0.908 377 L HN 0.156 nan 8.230 nan 0.000 0.437 378 V N -0.321 119.591 119.914 -0.004 0.000 2.343 378 V HA -0.265 3.857 4.120 0.002 0.000 0.247 378 V C 2.653 178.715 176.094 -0.054 0.000 1.051 378 V CA 1.535 63.844 62.300 0.015 0.000 1.036 378 V CB -0.505 31.383 31.823 0.107 0.000 0.654 378 V HN 0.350 nan 8.190 nan 0.000 0.451 379 R N 0.575 121.009 120.500 -0.109 0.000 2.152 379 R HA -0.059 4.283 4.340 0.002 0.000 0.232 379 R C 1.874 178.069 176.300 -0.175 0.000 1.117 379 R CA 1.094 57.103 56.100 -0.150 0.000 0.981 379 R CB -0.381 29.793 30.300 -0.210 0.000 0.870 379 R HN 0.449 nan 8.270 nan 0.000 0.451 380 K N -0.795 119.475 120.400 -0.216 0.000 2.520 380 K HA 0.187 4.509 4.320 0.002 0.000 0.205 380 K C 0.432 176.961 176.600 -0.117 0.000 1.035 380 K CA 0.545 56.719 56.287 -0.187 0.000 1.188 380 K CB 0.565 32.923 32.500 -0.238 0.000 0.894 380 K HN 0.375 nan 8.250 nan 0.000 0.497 381 G N 1.517 110.263 108.800 -0.089 0.000 2.217 381 G HA2 -0.299 3.663 3.960 0.002 0.000 0.246 381 G HA3 -0.299 3.663 3.960 0.002 0.000 0.246 381 G C 0.112 174.986 174.900 -0.044 0.000 0.990 381 G CA -0.063 45.002 45.100 -0.058 0.000 0.627 381 G HN 0.364 nan 8.290 nan 0.000 0.522 382 M N 2.178 121.746 119.600 -0.052 0.000 2.200 382 M HA 0.475 4.956 4.480 0.002 0.000 0.355 382 M C -2.147 174.155 176.300 0.003 0.000 1.283 382 M CA -1.668 53.610 55.300 -0.037 0.000 1.124 382 M CB 0.840 33.401 32.600 -0.066 0.000 1.625 382 M HN -0.054 nan 8.290 nan 0.000 0.463 383 P HA -0.029 nan 4.420 nan 0.000 0.268 383 P C -0.132 177.221 177.300 0.088 0.000 1.205 383 P CA 0.041 63.174 63.100 0.055 0.000 0.771 383 P CB 0.267 31.987 31.700 0.034 0.000 0.858 384 F N 4.091 124.049 119.950 0.013 0.000 2.120 384 F HA -0.262 4.266 4.527 0.002 0.000 0.300 384 F C 2.265 178.103 175.800 0.064 0.000 1.095 384 F CA 1.766 59.791 58.000 0.041 0.000 1.249 384 F CB -0.198 38.825 39.000 0.039 0.000 0.995 384 F HN 0.181 nan 8.300 nan 0.000 0.480 385 R N 0.611 121.121 120.500 0.017 0.000 2.096 385 R HA -0.235 4.106 4.340 0.002 0.000 0.240 385 R C 2.420 178.652 176.300 -0.113 0.000 1.139 385 R CA 2.188 58.243 56.100 -0.076 0.000 0.952 385 R CB -1.001 29.302 30.300 0.004 0.000 0.854 385 R HN 0.562 nan 8.270 nan 0.000 0.436 386 Q N -1.131 118.628 119.800 -0.069 0.000 2.079 386 Q HA -0.074 4.267 4.340 0.002 0.000 0.200 386 Q C 1.828 177.774 176.000 -0.089 0.000 0.974 386 Q CA 1.624 57.392 55.803 -0.059 0.000 0.840 386 Q CB -0.160 28.555 28.738 -0.037 0.000 0.898 386 Q HN 0.425 nan 8.270 nan 0.000 0.430 387 A N -0.278 122.463 122.820 -0.132 0.000 1.972 387 A HA -0.234 4.087 4.320 0.002 0.000 0.219 387 A C 1.723 179.183 177.584 -0.207 0.000 1.169 387 A CA 1.732 53.684 52.037 -0.141 0.000 0.635 387 A CB -0.888 18.056 19.000 -0.092 0.000 0.810 387 A HN 0.671 nan 8.150 nan 0.000 0.446 388 H N -0.228 118.518 119.070 -0.541 0.000 2.321 388 H HA -0.103 4.455 4.556 0.002 0.000 0.300 388 H C 2.161 177.368 175.328 -0.201 0.000 1.087 388 H CA 2.423 58.166 56.048 -0.508 0.000 1.319 388 H CB -0.204 29.154 29.762 -0.674 0.000 1.379 388 H HN 0.380 nan 8.280 nan 0.000 0.501 389 T N 0.287 114.835 114.554 -0.010 0.000 2.684 389 T HA -0.187 4.165 4.350 0.002 0.000 0.267 389 T C 2.237 176.922 174.700 -0.024 0.000 1.036 389 T CA 1.429 63.532 62.100 0.004 0.000 1.148 389 T CB -0.770 68.103 68.868 0.008 0.000 0.863 389 T HN 0.567 nan 8.240 nan 0.000 0.436 390 A N 1.062 123.874 122.820 -0.013 0.000 1.883 390 A HA -0.130 4.191 4.320 0.002 0.000 0.217 390 A C 2.584 180.221 177.584 0.087 0.000 1.186 390 A CA 2.280 54.347 52.037 0.050 0.000 0.624 390 A CB -1.218 17.818 19.000 0.059 0.000 0.822 390 A HN 0.458 nan 8.150 nan 0.000 0.444 391 S N -0.672 115.057 115.700 0.047 0.000 2.370 391 S HA -0.068 4.404 4.470 0.002 0.000 0.226 391 S C 2.048 176.643 174.600 -0.009 0.000 1.033 391 S CA 1.867 60.096 58.200 0.048 0.000 1.011 391 S CB -0.754 62.440 63.200 -0.011 0.000 0.852 391 S HN 0.732 nan 8.310 nan 0.000 0.457 392 G N 0.670 109.421 108.800 -0.082 0.000 2.422 392 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 392 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 392 G C 1.514 176.432 174.900 0.031 0.000 1.146 392 G CA 0.921 45.991 45.100 -0.049 0.000 0.769 392 G HN 0.545 nan 8.290 nan 0.000 0.547 393 K N 0.271 120.681 120.400 0.018 0.000 2.097 393 K HA 0.035 4.356 4.320 0.002 0.000 0.206 393 K C 2.874 179.507 176.600 0.055 0.000 1.049 393 K CA 1.055 57.350 56.287 0.014 0.000 0.933 393 K CB -0.201 32.295 32.500 -0.006 0.000 0.717 393 K HN 0.254 nan 8.250 nan 0.000 0.442 394 A N 0.344 123.192 122.820 0.047 0.000 1.898 394 A HA -0.113 4.209 4.320 0.002 0.000 0.216 394 A C 2.203 179.798 177.584 0.019 0.000 1.181 394 A CA 1.452 53.495 52.037 0.011 0.000 0.620 394 A CB -0.573 18.412 19.000 -0.025 0.000 0.819 394 A HN 0.126 nan 8.150 nan 0.000 0.442 395 V N -0.117 119.819 119.914 0.037 0.000 2.407 395 V HA -0.264 3.858 4.120 0.002 0.000 0.248 395 V C 2.549 178.671 176.094 0.047 0.000 1.055 395 V CA 2.170 64.487 62.300 0.029 0.000 1.049 395 V CB -0.998 30.842 31.823 0.028 0.000 0.662 395 V HN 0.775 nan 8.190 nan 0.000 0.455 396 H N -0.142 118.915 119.070 -0.021 0.000 2.326 396 H HA -0.133 4.424 4.556 0.002 0.000 0.301 396 H C 2.205 177.519 175.328 -0.023 0.000 1.081 396 H CA 2.150 58.188 56.048 -0.017 0.000 1.334 396 H CB -0.078 29.678 29.762 -0.010 0.000 1.385 396 H HN 0.346 nan 8.280 nan 0.000 0.504 397 L N 1.110 122.447 121.223 0.190 0.000 2.042 397 L HA -0.099 4.243 4.340 0.002 0.000 0.210 397 L C 2.655 179.536 176.870 0.018 0.000 1.076 397 L CA 2.092 56.994 54.840 0.103 0.000 0.749 397 L CB -1.149 40.932 42.059 0.037 0.000 0.893 397 L HN 0.307 nan 8.230 nan 0.000 0.432 398 A N -0.652 122.158 122.820 -0.016 0.000 1.855 398 A HA -0.255 4.066 4.320 0.002 0.000 0.215 398 A C 2.269 179.820 177.584 -0.056 0.000 1.191 398 A CA 1.582 53.587 52.037 -0.053 0.000 0.613 398 A CB -0.865 18.091 19.000 -0.073 0.000 0.829 398 A HN 0.539 nan 8.150 nan 0.000 0.442 399 E N -0.554 119.606 120.200 -0.065 0.000 2.219 399 E HA -0.154 4.198 4.350 0.002 0.000 0.198 399 E C 1.754 178.289 176.600 -0.109 0.000 0.998 399 E CA 1.918 58.260 56.400 -0.097 0.000 0.818 399 E CB -0.283 29.331 29.700 -0.143 0.000 0.741 399 E HN 0.554 nan 8.360 nan 0.000 0.477 400 T N -0.355 114.145 114.554 -0.090 0.000 3.009 400 T HA 0.059 4.410 4.350 0.002 0.000 0.258 400 T C 1.213 175.893 174.700 -0.034 0.000 1.063 400 T CA 0.779 62.843 62.100 -0.060 0.000 1.139 400 T CB 0.049 68.922 68.868 0.007 0.000 0.890 400 T HN 0.107 nan 8.240 nan 0.000 0.471 401 K N 0.727 121.108 120.400 -0.031 0.000 2.404 401 K HA 0.310 4.631 4.320 0.002 0.000 0.194 401 K C 0.998 177.574 176.600 -0.040 0.000 1.023 401 K CA 0.132 56.400 56.287 -0.031 0.000 1.094 401 K CB 0.495 32.976 32.500 -0.032 0.000 0.841 401 K HN 0.326 nan 8.250 nan 0.000 0.523 402 G N 2.864 111.636 108.800 -0.046 0.000 2.272 402 G HA2 -0.242 3.720 3.960 0.002 0.000 0.280 402 G HA3 -0.242 3.720 3.960 0.002 0.000 0.280 402 G C -0.008 174.861 174.900 -0.051 0.000 1.067 402 G CA 0.658 45.730 45.100 -0.046 0.000 0.902 402 G HN 0.472 nan 8.290 nan 0.000 0.500 403 I N -4.176 116.358 120.570 -0.061 0.000 3.279 403 I HA 0.920 5.091 4.170 0.002 0.000 0.315 403 I C 0.119 176.184 176.117 -0.087 0.000 1.225 403 I CA -1.380 59.876 61.300 -0.073 0.000 0.947 403 I CB 1.669 39.619 38.000 -0.083 0.000 1.293 403 I HN 0.592 nan 8.210 nan 0.000 0.468 404 A N 1.712 124.467 122.820 -0.108 0.000 2.316 404 A HA 0.553 4.875 4.320 0.002 0.000 0.284 404 A C 1.044 178.504 177.584 -0.208 0.000 1.115 404 A CA -0.624 51.335 52.037 -0.129 0.000 0.812 404 A CB 0.430 19.356 19.000 -0.123 0.000 1.064 404 A HN 0.904 nan 8.150 nan 0.000 0.489 405 I N 0.141 120.583 120.570 -0.214 0.000 2.335 405 I HA -0.224 3.947 4.170 0.002 0.000 0.251 405 I C 1.677 177.366 176.117 -0.713 0.000 1.129 405 I CA 1.990 63.113 61.300 -0.295 0.000 1.402 405 I CB -0.621 37.315 38.000 -0.107 0.000 1.069 405 I HN 0.735 nan 8.210 nan 0.000 0.424 406 N N 1.240 119.357 118.700 -0.972 0.000 2.550 406 N HA -0.162 4.580 4.740 0.002 0.000 0.186 406 N C 1.046 176.131 175.510 -0.708 0.000 1.110 406 N CA 0.878 53.026 53.050 -1.503 0.000 0.912 406 N CB -0.734 37.164 38.487 -0.981 0.000 0.968 406 N HN 0.511 nan 8.380 nan 0.000 0.448 407 N N 0.423 118.857 118.700 -0.444 0.000 2.388 407 N HA 0.167 4.908 4.740 0.002 0.000 0.176 407 N C 0.310 175.686 175.510 -0.222 0.000 1.062 407 N CA -0.114 52.777 53.050 -0.265 0.000 0.895 407 N CB 0.522 38.901 38.487 -0.181 0.000 1.018 407 N HN 0.221 nan 8.380 nan 0.000 0.456 408 L N 2.105 123.180 121.223 -0.247 0.000 2.559 408 L HA -0.041 4.301 4.340 0.002 0.000 0.282 408 L C 1.155 177.925 176.870 -0.166 0.000 1.232 408 L CA 0.117 54.845 54.840 -0.186 0.000 0.885 408 L CB 0.045 41.985 42.059 -0.198 0.000 1.131 408 L HN 0.171 nan 8.230 nan 0.000 0.498 409 T N 0.178 114.662 114.554 -0.117 0.000 2.868 409 T HA 0.132 4.483 4.350 0.002 0.000 0.292 409 T C 1.202 175.848 174.700 -0.089 0.000 1.028 409 T CA -0.712 61.335 62.100 -0.089 0.000 1.059 409 T CB 1.088 69.920 68.868 -0.060 0.000 0.991 409 T HN 0.615 nan 8.240 nan 0.000 0.531 410 L N 0.447 121.633 121.223 -0.061 0.000 2.081 410 L HA -0.169 4.173 4.340 0.002 0.000 0.212 410 L C 2.604 179.458 176.870 -0.025 0.000 1.080 410 L CA 1.827 56.642 54.840 -0.042 0.000 0.754 410 L CB -0.423 41.636 42.059 -0.000 0.000 0.893 410 L HN 0.773 nan 8.230 nan 0.000 0.433 411 E N 0.126 120.314 120.200 -0.019 0.000 2.085 411 E HA -0.233 4.119 4.350 0.002 0.000 0.194 411 E C 1.880 178.472 176.600 -0.013 0.000 0.994 411 E CA 1.577 57.973 56.400 -0.005 0.000 0.801 411 E CB -0.282 29.413 29.700 -0.008 0.000 0.743 411 E HN 0.538 nan 8.360 nan 0.000 0.453 412 D N 0.007 120.382 120.400 -0.042 0.000 2.144 412 D HA -0.121 4.520 4.640 0.002 0.000 0.199 412 D C 2.037 178.299 176.300 -0.062 0.000 0.984 412 D CA 0.733 54.704 54.000 -0.049 0.000 0.834 412 D CB -0.054 40.703 40.800 -0.071 0.000 0.955 412 D HN 0.190 nan 8.370 nan 0.000 0.465 413 L N 0.785 121.934 121.223 -0.123 0.000 2.005 413 L HA -0.151 4.190 4.340 0.002 0.000 0.207 413 L C 2.488 179.415 176.870 0.095 0.000 1.072 413 L CA 1.146 55.845 54.840 -0.234 0.000 0.744 413 L CB -0.311 41.437 42.059 -0.518 0.000 0.895 413 L HN -0.087 nan 8.230 nan 0.000 0.433 414 K N 0.031 120.508 120.400 0.128 0.000 2.211 414 K HA -0.158 4.163 4.320 0.002 0.000 0.204 414 K C 2.222 178.902 176.600 0.133 0.000 1.047 414 K CA 1.631 58.028 56.287 0.184 0.000 0.935 414 K CB -0.169 32.400 32.500 0.114 0.000 0.728 414 K HN 0.395 nan 8.250 nan 0.000 0.452 415 S N 0.480 116.229 115.700 0.082 0.000 2.474 415 S HA -0.055 4.417 4.470 0.002 0.000 0.235 415 S C 1.777 176.421 174.600 0.073 0.000 0.997 415 S CA 0.590 58.825 58.200 0.057 0.000 0.949 415 S CB -0.156 63.060 63.200 0.028 0.000 0.766 415 S HN 0.093 nan 8.310 nan 0.000 0.517 416 I N 0.431 121.077 120.570 0.127 0.000 2.556 416 I HA 0.252 4.423 4.170 0.002 0.000 0.251 416 I C 1.036 177.257 176.117 0.174 0.000 1.105 416 I CA 0.615 62.007 61.300 0.152 0.000 1.436 416 I CB -0.782 37.354 38.000 0.227 0.000 1.139 416 I HN 0.432 nan 8.210 nan 0.000 0.438 417 S N 0.186 116.050 115.700 0.273 0.000 2.603 417 S HA 0.405 4.876 4.470 0.002 0.000 0.274 417 S C -2.286 172.390 174.600 0.127 0.000 1.168 417 S CA -0.875 57.390 58.200 0.108 0.000 0.963 417 S CB 1.896 65.025 63.200 -0.119 0.000 1.078 417 S HN -0.221 nan 8.310 nan 0.000 0.477 418 P HA 0.015 nan 4.420 nan 0.000 0.222 418 P C 1.324 178.653 177.300 0.049 0.000 1.147 418 P CA 0.658 63.798 63.100 0.067 0.000 0.790 418 P CB 0.084 31.804 31.700 0.033 0.000 0.780 419 L N -2.791 118.407 121.223 -0.042 0.000 2.265 419 L HA -0.105 4.237 4.340 0.002 0.000 0.215 419 L C 0.758 177.636 176.870 0.014 0.000 1.117 419 L CA 0.411 55.205 54.840 -0.077 0.000 0.782 419 L CB -0.718 41.231 42.059 -0.185 0.000 0.914 419 L HN -0.048 nan 8.230 nan 0.000 0.441 420 F N -0.239 119.799 119.950 0.146 0.000 2.538 420 F HA 0.083 4.611 4.527 0.002 0.000 0.371 420 F C 0.854 176.728 175.800 0.123 0.000 1.087 420 F CA 0.347 58.437 58.000 0.150 0.000 1.250 420 F CB 0.549 39.562 39.000 0.022 0.000 1.110 420 F HN -0.184 nan 8.300 nan 0.000 0.570 421 S N 0.522 116.448 115.700 0.377 0.000 2.667 421 S HA 0.196 4.668 4.470 0.002 0.000 0.292 421 S C 0.739 175.444 174.600 0.175 0.000 1.126 421 S CA -0.621 57.719 58.200 0.234 0.000 0.881 421 S CB 1.795 65.122 63.200 0.211 0.000 1.132 421 S HN 0.620 nan 8.310 nan 0.000 0.492 422 S N 1.306 117.074 115.700 0.114 0.000 2.441 422 S HA -0.191 4.280 4.470 0.002 0.000 0.242 422 S C 1.438 176.088 174.600 0.084 0.000 1.018 422 S CA 2.209 60.455 58.200 0.076 0.000 0.988 422 S CB -0.620 62.614 63.200 0.057 0.000 0.778 422 S HN 0.774 nan 8.310 nan 0.000 0.498 423 D N 0.725 121.206 120.400 0.136 0.000 2.310 423 D HA -0.041 4.600 4.640 0.002 0.000 0.212 423 D C 1.816 178.204 176.300 0.147 0.000 0.965 423 D CA 0.629 54.722 54.000 0.154 0.000 0.879 423 D CB -1.009 39.908 40.800 0.196 0.000 0.921 423 D HN 0.364 nan 8.370 nan 0.000 0.510 424 V N 1.470 121.403 119.914 0.032 0.000 2.546 424 V HA -0.306 3.816 4.120 0.002 0.000 0.254 424 V C 2.389 178.373 176.094 -0.183 0.000 1.076 424 V CA 2.522 64.603 62.300 -0.366 0.000 1.087 424 V CB -0.823 30.729 31.823 -0.453 0.000 0.674 424 V HN 0.446 nan 8.190 nan 0.000 0.470 425 S N -0.675 115.023 115.700 -0.003 0.000 2.387 425 S HA -0.347 4.125 4.470 0.002 0.000 0.230 425 S C 1.861 176.478 174.600 0.029 0.000 1.035 425 S CA 1.739 59.994 58.200 0.091 0.000 1.014 425 S CB -0.659 62.581 63.200 0.067 0.000 0.836 425 S HN 0.626 nan 8.310 nan 0.000 0.466 426 Q N 0.925 120.718 119.800 -0.012 0.000 2.364 426 Q HA 0.062 4.404 4.340 0.002 0.000 0.209 426 Q C 1.914 177.844 176.000 -0.117 0.000 0.977 426 Q CA 0.994 56.780 55.803 -0.027 0.000 0.885 426 Q CB -0.648 28.099 28.738 0.015 0.000 0.941 426 Q HN 0.550 nan 8.270 nan 0.000 0.464 427 V N -0.401 119.349 119.914 -0.274 0.000 2.453 427 V HA -0.142 3.980 4.120 0.002 0.000 0.247 427 V C 0.558 176.302 176.094 -0.583 0.000 1.048 427 V CA 1.057 63.071 62.300 -0.478 0.000 1.049 427 V CB -0.399 30.946 31.823 -0.796 0.000 0.672 427 V HN 0.259 nan 8.190 nan 0.000 0.457 428 F N 2.049 121.893 119.950 -0.176 0.000 2.661 428 F HA 0.351 4.880 4.527 0.002 0.000 0.356 428 F C 0.583 176.198 175.800 -0.309 0.000 1.244 428 F CA 0.099 57.936 58.000 -0.273 0.000 1.290 428 F CB -0.378 38.492 39.000 -0.217 0.000 1.677 428 F HN 0.107 nan 8.300 nan 0.000 0.649 429 N N 1.389 119.921 118.700 -0.279 0.000 2.542 429 N HA 0.114 4.855 4.740 0.002 0.000 0.288 429 N C 0.052 175.416 175.510 -0.242 0.000 1.115 429 N CA -0.440 52.488 53.050 -0.203 0.000 0.924 429 N CB 0.671 39.117 38.487 -0.068 0.000 1.526 429 N HN 0.170 nan 8.380 nan 0.000 0.515 430 F N 1.589 121.565 119.950 0.044 0.000 2.234 430 F HA -0.061 4.467 4.527 0.002 0.000 0.299 430 F C 2.239 178.062 175.800 0.038 0.000 1.087 430 F CA 0.642 58.665 58.000 0.038 0.000 1.340 430 F CB 0.185 39.200 39.000 0.023 0.000 1.031 430 F HN 0.313 nan 8.300 nan 0.000 0.500 431 V N 0.270 120.293 119.914 0.181 0.000 2.307 431 V HA -0.281 3.840 4.120 0.002 0.000 0.245 431 V C 1.847 177.991 176.094 0.082 0.000 1.045 431 V CA 2.085 64.457 62.300 0.120 0.000 1.024 431 V CB -0.815 31.061 31.823 0.088 0.000 0.651 431 V HN 0.379 nan 8.190 nan 0.000 0.449 432 N N -0.084 118.642 118.700 0.044 0.000 2.104 432 N HA -0.210 4.531 4.740 0.002 0.000 0.190 432 N C 2.094 177.616 175.510 0.020 0.000 1.024 432 N CA 1.433 54.491 53.050 0.013 0.000 0.853 432 N CB -0.187 38.286 38.487 -0.023 0.000 1.008 432 N HN 0.396 nan 8.380 nan 0.000 0.424 433 S N 0.818 116.542 115.700 0.040 0.000 2.354 433 S HA -0.146 4.325 4.470 0.002 0.000 0.219 433 S C 2.249 176.965 174.600 0.195 0.000 1.035 433 S CA 1.782 60.037 58.200 0.092 0.000 1.037 433 S CB -0.485 62.792 63.200 0.129 0.000 0.956 433 S HN 0.316 nan 8.310 nan 0.000 0.428 434 V N 0.234 120.279 119.914 0.218 0.000 2.490 434 V HA -0.007 4.114 4.120 0.002 0.000 0.250 434 V C 2.074 178.312 176.094 0.239 0.000 1.061 434 V CA 1.912 64.376 62.300 0.273 0.000 1.064 434 V CB -0.992 30.936 31.823 0.174 0.000 0.670 434 V HN 0.325 nan 8.190 nan 0.000 0.461 435 E N 1.263 121.538 120.200 0.124 0.000 2.472 435 E HA -0.177 4.174 4.350 0.002 0.000 0.200 435 E C 2.334 178.941 176.600 0.011 0.000 1.046 435 E CA 1.367 57.809 56.400 0.070 0.000 0.871 435 E CB -0.242 29.483 29.700 0.042 0.000 0.806 435 E HN 1.003 nan 8.360 nan 0.000 0.533 436 Q N -0.743 119.015 119.800 -0.070 0.000 2.378 436 Q HA -0.097 4.244 4.340 0.002 0.000 0.205 436 Q C 0.239 176.059 176.000 -0.300 0.000 0.954 436 Q CA 0.581 56.246 55.803 -0.231 0.000 0.901 436 Q CB -0.296 28.224 28.738 -0.364 0.000 0.981 436 Q HN 0.275 nan 8.270 nan 0.000 0.483 437 Y N 2.758 123.064 120.300 0.009 0.000 2.830 437 Y HA 0.131 4.682 4.550 0.002 0.000 0.371 437 Y C 1.361 177.263 175.900 0.003 0.000 1.246 437 Y CA 0.300 58.404 58.100 0.005 0.000 1.890 437 Y CB 0.166 38.633 38.460 0.011 0.000 1.995 437 Y HN 0.232 nan 8.280 nan 0.000 0.430 438 T N -2.687 111.910 114.554 0.071 0.000 3.043 438 T HA 0.190 4.541 4.350 0.002 0.000 0.263 438 T C 1.191 175.917 174.700 0.043 0.000 1.094 438 T CA 0.179 62.308 62.100 0.049 0.000 1.127 438 T CB -0.053 68.824 68.868 0.015 0.000 0.905 438 T HN 0.401 nan 8.240 nan 0.000 0.490 439 A N 2.189 125.035 122.820 0.044 0.000 2.540 439 A HA 0.429 4.751 4.320 0.002 0.000 0.239 439 A C 0.536 178.142 177.584 0.038 0.000 1.061 439 A CA -0.457 51.599 52.037 0.033 0.000 0.758 439 A CB -0.530 18.490 19.000 0.033 0.000 0.991 439 A HN 0.633 nan 8.150 nan 0.000 0.502 440 L N 1.973 123.208 121.223 0.021 0.000 2.720 440 L HA 0.069 4.410 4.340 0.002 0.000 0.289 440 L C 1.646 178.524 176.870 0.012 0.000 1.232 440 L CA 1.481 56.329 54.840 0.013 0.000 0.915 440 L CB -0.461 41.601 42.059 0.004 0.000 1.184 440 L HN 1.292 nan 8.230 nan 0.000 0.491 441 G N 1.808 110.611 108.800 0.006 0.000 2.279 441 G HA2 -0.203 3.758 3.960 0.002 0.000 0.223 441 G HA3 -0.203 3.758 3.960 0.002 0.000 0.223 441 G C 0.617 175.516 174.900 -0.001 0.000 1.015 441 G CA -0.189 44.907 45.100 -0.006 0.000 0.621 441 G HN 1.054 nan 8.290 nan 0.000 0.506 442 G N -0.732 108.088 108.800 0.032 0.000 2.712 442 G HA2 0.402 4.364 3.960 0.002 0.000 0.258 442 G HA3 0.402 4.364 3.960 0.002 0.000 0.258 442 G C 1.021 175.944 174.900 0.037 0.000 1.241 442 G CA 1.145 46.277 45.100 0.054 0.000 0.923 442 G HN 0.801 nan 8.290 nan 0.000 0.548 443 T N -0.481 114.092 114.554 0.032 0.000 3.129 443 T HA 0.398 4.749 4.350 0.002 0.000 0.251 443 T C 1.353 176.107 174.700 0.089 0.000 1.117 443 T CA 0.673 62.792 62.100 0.032 0.000 1.034 443 T CB -0.783 68.073 68.868 -0.021 0.000 0.968 443 T HN 0.836 nan 8.240 nan 0.000 0.526 444 A N 1.000 123.897 122.820 0.129 0.000 2.448 444 A HA 0.287 4.608 4.320 0.002 0.000 0.239 444 A C 1.550 179.176 177.584 0.069 0.000 1.080 444 A CA -0.047 52.056 52.037 0.109 0.000 0.779 444 A CB 0.127 19.186 19.000 0.098 0.000 1.026 444 A HN 0.513 nan 8.150 nan 0.000 0.499 445 K N 0.585 121.021 120.400 0.061 0.000 2.103 445 K HA -0.171 4.151 4.320 0.002 0.000 0.207 445 K C 2.150 178.771 176.600 0.036 0.000 1.048 445 K CA 2.013 58.328 56.287 0.047 0.000 0.930 445 K CB -0.183 32.344 32.500 0.045 0.000 0.716 445 K HN 0.877 nan 8.250 nan 0.000 0.444 446 S N -0.484 115.236 115.700 0.033 0.000 2.402 446 S HA -0.126 4.345 4.470 0.002 0.000 0.229 446 S C 2.081 176.694 174.600 0.022 0.000 1.021 446 S CA 1.492 59.706 58.200 0.024 0.000 0.974 446 S CB -0.202 63.011 63.200 0.021 0.000 0.800 446 S HN 0.309 nan 8.310 nan 0.000 0.484 447 S N 0.733 116.450 115.700 0.029 0.000 2.395 447 S HA 0.019 4.490 4.470 0.002 0.000 0.225 447 S C 1.825 176.432 174.600 0.012 0.000 1.027 447 S CA 0.961 59.174 58.200 0.022 0.000 0.965 447 S CB -0.583 62.638 63.200 0.035 0.000 0.812 447 S HN 0.400 nan 8.310 nan 0.000 0.482 448 V N 1.717 121.641 119.914 0.017 0.000 2.343 448 V HA -0.136 3.985 4.120 0.002 0.000 0.247 448 V C 2.666 178.763 176.094 0.004 0.000 1.051 448 V CA 2.303 64.608 62.300 0.007 0.000 1.036 448 V CB -1.322 30.512 31.823 0.018 0.000 0.654 448 V HN 0.558 nan 8.190 nan 0.000 0.451 449 T N -0.639 113.922 114.554 0.011 0.000 2.708 449 T HA -0.203 4.148 4.350 0.002 0.000 0.266 449 T C 1.967 176.669 174.700 0.003 0.000 1.037 449 T CA 2.096 64.202 62.100 0.009 0.000 1.146 449 T CB -0.406 68.470 68.868 0.013 0.000 0.865 449 T HN 0.519 nan 8.240 nan 0.000 0.435 450 T N 2.214 116.770 114.554 0.003 0.000 2.720 450 T HA -0.132 4.220 4.350 0.002 0.000 0.268 450 T C 2.170 176.865 174.700 -0.008 0.000 1.037 450 T CA 1.214 63.313 62.100 -0.001 0.000 1.144 450 T CB -0.289 68.579 68.868 0.000 0.000 0.864 450 T HN 0.481 nan 8.240 nan 0.000 0.444 451 Q N 0.152 119.945 119.800 -0.012 0.000 2.050 451 Q HA -0.029 4.313 4.340 0.002 0.000 0.202 451 Q C 2.378 178.364 176.000 -0.024 0.000 0.980 451 Q CA 1.302 57.091 55.803 -0.023 0.000 0.840 451 Q CB -0.379 28.339 28.738 -0.032 0.000 0.898 451 Q HN 0.504 nan 8.270 nan 0.000 0.424 452 I N 0.707 121.266 120.570 -0.019 0.000 2.194 452 I HA -0.306 3.865 4.170 0.002 0.000 0.246 452 I C 2.448 178.558 176.117 -0.013 0.000 1.093 452 I CA 1.290 62.580 61.300 -0.017 0.000 1.355 452 I CB -0.174 37.821 38.000 -0.008 0.000 1.046 452 I HN 0.233 nan 8.210 nan 0.000 0.413 453 E N 1.014 121.208 120.200 -0.009 0.000 2.072 453 E HA -0.229 4.123 4.350 0.002 0.000 0.190 453 E C 2.103 178.697 176.600 -0.010 0.000 0.982 453 E CA 1.508 57.904 56.400 -0.007 0.000 0.803 453 E CB -0.165 29.532 29.700 -0.004 0.000 0.755 453 E HN 0.449 nan 8.360 nan 0.000 0.453 454 Q N -0.195 119.597 119.800 -0.013 0.000 2.124 454 Q HA -0.085 4.257 4.340 0.002 0.000 0.202 454 Q C 2.330 178.319 176.000 -0.018 0.000 0.977 454 Q CA 1.529 57.323 55.803 -0.015 0.000 0.850 454 Q CB -0.117 28.610 28.738 -0.018 0.000 0.901 454 Q HN 0.343 nan 8.270 nan 0.000 0.429 455 L N -0.138 121.071 121.223 -0.022 0.000 2.109 455 L HA -0.134 4.207 4.340 0.002 0.000 0.207 455 L C 2.386 179.245 176.870 -0.019 0.000 1.086 455 L CA 0.935 55.760 54.840 -0.025 0.000 0.760 455 L CB -0.262 41.776 42.059 -0.034 0.000 0.910 455 L HN 0.146 nan 8.230 nan 0.000 0.437 456 R N -0.260 120.231 120.500 -0.015 0.000 2.096 456 R HA -0.129 4.212 4.340 0.002 0.000 0.235 456 R C 2.187 178.481 176.300 -0.009 0.000 1.127 456 R CA 0.957 57.050 56.100 -0.011 0.000 0.968 456 R CB -0.090 30.205 30.300 -0.007 0.000 0.861 456 R HN 0.307 nan 8.270 nan 0.000 0.440 457 E N 0.444 120.639 120.200 -0.010 0.000 2.107 457 E HA -0.121 4.230 4.350 0.002 0.000 0.191 457 E C 1.975 178.570 176.600 -0.009 0.000 0.982 457 E CA 0.734 57.129 56.400 -0.009 0.000 0.809 457 E CB -0.027 29.668 29.700 -0.008 0.000 0.756 457 E HN 0.130 nan 8.360 nan 0.000 0.459 458 L N 0.556 121.772 121.223 -0.012 0.000 1.994 458 L HA -0.092 4.249 4.340 0.002 0.000 0.208 458 L C 2.451 179.314 176.870 -0.011 0.000 1.071 458 L CA 1.569 56.401 54.840 -0.012 0.000 0.745 458 L CB -0.704 41.346 42.059 -0.016 0.000 0.892 458 L HN 0.131 nan 8.230 nan 0.000 0.431 459 M N -1.211 118.382 119.600 -0.012 0.000 2.202 459 M HA -0.263 4.219 4.480 0.002 0.000 0.262 459 M C 2.251 178.545 176.300 -0.009 0.000 1.063 459 M CA 1.478 56.771 55.300 -0.010 0.000 1.097 459 M CB -0.318 32.276 32.600 -0.011 0.000 1.382 459 M HN 0.181 nan 8.290 nan 0.000 0.413 460 K N 0.551 120.946 120.400 -0.009 0.000 2.025 460 K HA -0.186 4.135 4.320 0.002 0.000 0.207 460 K C 1.912 178.506 176.600 -0.009 0.000 1.049 460 K CA 1.407 57.689 56.287 -0.008 0.000 0.933 460 K CB 0.160 32.656 32.500 -0.007 0.000 0.714 460 K HN -0.049 nan 8.250 nan 0.000 0.438 461 K N 0.833 121.228 120.400 -0.008 0.000 2.026 461 K HA -0.107 4.215 4.320 0.002 0.000 0.208 461 K C 2.262 178.857 176.600 -0.008 0.000 1.048 461 K CA 1.410 57.693 56.287 -0.008 0.000 0.929 461 K CB -0.171 32.325 32.500 -0.006 0.000 0.713 461 K HN 0.208 nan 8.250 nan 0.000 0.439 462 Q N 0.338 120.133 119.800 -0.008 0.000 2.061 462 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 462 Q C 2.104 178.098 176.000 -0.011 0.000 0.984 462 Q CA 1.429 57.228 55.803 -0.007 0.000 0.846 462 Q CB -0.284 28.450 28.738 -0.006 0.000 0.902 462 Q HN 0.329 nan 8.270 nan 0.000 0.421 463 K N 0.775 121.167 120.400 -0.013 0.000 2.209 463 K HA -0.091 4.230 4.320 0.002 0.000 0.204 463 K C 0.541 177.129 176.600 -0.019 0.000 1.048 463 K CA 0.468 56.744 56.287 -0.018 0.000 0.940 463 K CB 0.238 32.728 32.500 -0.016 0.000 0.729 463 K HN 0.239 nan 8.250 nan 0.000 0.451 464 E N 0.000 120.191 120.200 -0.015 0.000 2.725 464 E HA 0.000 4.351 4.350 0.002 0.000 0.291 464 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 464 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 464 E HN 0.000 nan 8.360 nan 0.000 0.440