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 3ijd_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLLKQKILNR ESGIITYGIT PPKKNNTEEK IKEISQKHIE RISGLDIDGL DATA SEQUENCE VIYDLQXXXX XXXXXXXXXX IETIDPQIYS ENYLKDLKIP KIIYRCVGKY DATA SEQUENCE TPDEFRRLTR PVSGQDAFSV FVGAAXXXXX VLLKLSDAYK IRQDVNPDLL DATA SEQUENCE LGGVAIPERH MKNTDEHLRI IDKINKGCKY FITQAVYNVE AAKDFLSDYY DATA SEQUENCE YYSKNNNLKM VPIIFTLTPC GSTKTLEFMK WLGISIPRWL ENDLMNCEDI DATA SEQUENCE LNKSVSLSKS IFNELMEFCL EKGIPIGCNI ESVSVRKVEI EASIALAKDI DATA SEQUENCE KYIM 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.598 174.600 -0.004 0.000 1.055 0 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 0 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 1 L N 2.282 123.495 121.223 -0.017 0.000 2.610 1 L HA 0.170 4.507 4.340 -0.004 0.000 0.232 1 L C 2.177 179.036 176.870 -0.019 0.000 1.149 1 L CA 0.302 55.137 54.840 -0.008 0.000 0.872 1 L CB -0.095 41.958 42.059 -0.010 0.000 0.992 1 L HN 0.614 nan 8.230 nan 0.000 0.447 2 L N 0.706 121.892 121.223 -0.061 0.000 2.013 2 L HA -0.269 4.068 4.340 -0.004 0.000 0.212 2 L C 2.584 179.441 176.870 -0.022 0.000 1.073 2 L CA 1.982 56.743 54.840 -0.131 0.000 0.753 2 L CB -0.493 41.355 42.059 -0.352 0.000 0.890 2 L HN 0.201 nan 8.230 nan 0.000 0.432 3 K N -0.888 119.594 120.400 0.136 0.000 2.057 3 K HA -0.271 4.047 4.320 -0.004 0.000 0.207 3 K C 2.111 178.766 176.600 0.091 0.000 1.049 3 K CA 1.704 58.124 56.287 0.223 0.000 0.931 3 K CB -0.143 32.498 32.500 0.235 0.000 0.714 3 K HN 0.680 nan 8.250 nan 0.000 0.440 4 Q N 0.742 120.576 119.800 0.056 0.000 2.123 4 Q HA -0.110 4.227 4.340 -0.004 0.000 0.199 4 Q C 1.621 177.635 176.000 0.023 0.000 0.966 4 Q CA 1.521 57.344 55.803 0.033 0.000 0.845 4 Q CB -0.079 28.674 28.738 0.025 0.000 0.907 4 Q HN 0.181 nan 8.270 nan 0.000 0.439 5 K N 0.457 120.863 120.400 0.009 0.000 2.026 5 K HA -0.056 4.261 4.320 -0.004 0.000 0.208 5 K C 2.120 178.724 176.600 0.006 0.000 1.048 5 K CA 1.617 57.906 56.287 0.002 0.000 0.929 5 K CB -0.268 32.222 32.500 -0.018 0.000 0.713 5 K HN 0.248 nan 8.250 nan 0.000 0.439 6 I N 1.357 121.921 120.570 -0.010 0.000 2.052 6 I HA -0.349 3.819 4.170 -0.004 0.000 0.235 6 I C 2.304 178.450 176.117 0.048 0.000 1.046 6 I CA 1.506 62.811 61.300 0.009 0.000 1.308 6 I CB -0.401 37.605 38.000 0.010 0.000 1.031 6 I HN 0.119 nan 8.210 nan 0.000 0.395 7 L N 0.244 121.496 121.223 0.049 0.000 2.079 7 L HA -0.227 4.110 4.340 -0.004 0.000 0.210 7 L C 1.567 178.459 176.870 0.036 0.000 1.081 7 L CA 1.700 56.565 54.840 0.041 0.000 0.752 7 L CB -0.774 41.303 42.059 0.031 0.000 0.896 7 L HN 0.349 nan 8.230 nan 0.000 0.433 8 N N 0.041 118.760 118.700 0.033 0.000 2.449 8 N HA 0.034 4.771 4.740 -0.004 0.000 0.191 8 N C -0.224 175.309 175.510 0.040 0.000 1.161 8 N CA -0.146 52.923 53.050 0.031 0.000 0.863 8 N CB 0.119 38.621 38.487 0.025 0.000 0.980 8 N HN 0.097 nan 8.380 nan 0.000 0.458 9 R N 0.532 121.062 120.500 0.051 0.000 3.333 9 R HA -0.200 4.137 4.340 -0.004 0.000 0.256 9 R C -0.895 175.445 176.300 0.066 0.000 1.010 9 R CA 0.544 56.685 56.100 0.069 0.000 0.680 9 R CB -1.993 28.353 30.300 0.076 0.000 1.102 9 R HN 0.495 nan 8.270 nan 0.000 0.440 10 E N -0.047 120.185 120.200 0.053 0.000 2.319 10 E HA 0.307 4.655 4.350 -0.004 0.000 0.268 10 E C -0.108 176.530 176.600 0.063 0.000 1.050 10 E CA -0.405 56.025 56.400 0.050 0.000 0.878 10 E CB 1.258 30.979 29.700 0.034 0.000 1.066 10 E HN 0.096 nan 8.360 nan 0.000 0.406 11 S N -0.111 115.629 115.700 0.067 0.000 2.601 11 S HA 0.463 4.931 4.470 -0.004 0.000 0.271 11 S C 0.607 175.254 174.600 0.077 0.000 1.305 11 S CA 0.540 58.791 58.200 0.085 0.000 1.022 11 S CB 1.161 64.409 63.200 0.080 0.000 0.940 11 S HN 0.797 nan 8.310 nan 0.000 0.525 12 G N 1.697 110.559 108.800 0.103 0.000 2.148 12 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.203 12 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.203 12 G C 0.015 174.952 174.900 0.062 0.000 0.993 12 G CA -0.462 44.694 45.100 0.094 0.000 0.661 12 G HN 0.629 nan 8.290 nan 0.000 0.518 13 I N 1.272 121.871 120.570 0.049 0.000 2.618 13 I HA 0.389 4.557 4.170 -0.004 0.000 0.284 13 I C 0.705 176.831 176.117 0.016 0.000 1.146 13 I CA 0.228 61.528 61.300 -0.000 0.000 1.425 13 I CB 0.912 38.884 38.000 -0.047 0.000 1.383 13 I HN 0.244 nan 8.210 nan 0.000 0.562 14 I N 6.644 127.206 120.570 -0.013 0.000 2.533 14 I HA 0.496 4.663 4.170 -0.004 0.000 0.290 14 I C -0.397 175.704 176.117 -0.027 0.000 1.056 14 I CA -0.042 61.250 61.300 -0.013 0.000 1.057 14 I CB 1.916 39.911 38.000 -0.007 0.000 1.240 14 I HN 0.713 nan 8.210 nan 0.000 0.423 15 T N 2.954 117.501 114.554 -0.011 0.000 2.901 15 T HA 0.484 4.831 4.350 -0.004 0.000 0.293 15 T C -1.252 173.499 174.700 0.085 0.000 1.084 15 T CA -0.602 61.499 62.100 0.003 0.000 1.008 15 T CB 1.838 70.682 68.868 -0.041 0.000 1.170 15 T HN 0.510 nan 8.240 nan 0.000 0.509 16 Y N -0.065 120.205 120.300 -0.050 0.000 2.509 16 Y HA 0.699 5.246 4.550 -0.004 0.000 0.341 16 Y C -0.045 175.837 175.900 -0.030 0.000 1.038 16 Y CA -0.505 57.578 58.100 -0.028 0.000 1.089 16 Y CB 2.023 40.468 38.460 -0.025 0.000 1.241 16 Y HN 1.161 nan 8.280 nan 0.000 0.468 17 G N 5.581 114.082 108.800 -0.498 0.000 2.666 17 G HA2 0.591 4.549 3.960 -0.004 0.000 0.303 17 G HA3 0.591 4.549 3.960 -0.004 0.000 0.303 17 G C -1.685 173.030 174.900 -0.308 0.000 1.412 17 G CA -0.784 44.145 45.100 -0.285 0.000 0.979 17 G HN 0.837 nan 8.290 nan 0.000 0.507 18 I N -1.076 119.410 120.570 -0.140 0.000 2.828 18 I HA 0.750 4.918 4.170 -0.004 0.000 0.302 18 I C -0.653 175.525 176.117 0.103 0.000 1.101 18 I CA -0.946 60.312 61.300 -0.069 0.000 1.031 18 I CB 2.601 40.457 38.000 -0.241 0.000 1.231 18 I HN 0.241 nan 8.210 nan 0.000 0.427 19 T N 4.374 118.985 114.554 0.095 0.000 2.795 19 T HA 0.476 4.823 4.350 -0.004 0.000 0.282 19 T C -2.442 172.217 174.700 -0.068 0.000 0.980 19 T CA -0.969 61.188 62.100 0.094 0.000 1.012 19 T CB 1.252 70.198 68.868 0.129 0.000 0.936 19 T HN 0.470 nan 8.240 nan 0.000 0.457 20 P HA 0.193 nan 4.420 nan 0.000 0.269 20 P C -2.323 174.769 177.300 -0.347 0.000 1.215 20 P CA -1.168 61.598 63.100 -0.557 0.000 0.780 20 P CB -0.237 31.106 31.700 -0.595 0.000 0.898 21 P HA 0.087 nan 4.420 nan 0.000 0.273 21 P C -0.349 176.854 177.300 -0.162 0.000 1.250 21 P CA -0.168 62.812 63.100 -0.200 0.000 0.793 21 P CB 0.580 32.182 31.700 -0.162 0.000 1.011 22 K N 0.577 120.908 120.400 -0.115 0.000 2.527 22 K HA -0.092 4.225 4.320 -0.004 0.000 0.278 22 K C 1.516 178.076 176.600 -0.067 0.000 0.981 22 K CA 0.366 56.603 56.287 -0.083 0.000 1.009 22 K CB 0.180 32.633 32.500 -0.079 0.000 0.895 22 K HN 0.334 nan 8.250 nan 0.000 0.493 23 K N 2.073 122.448 120.400 -0.041 0.000 2.147 23 K HA -0.189 4.128 4.320 -0.004 0.000 0.205 23 K C 1.487 178.078 176.600 -0.014 0.000 1.049 23 K CA 1.951 58.227 56.287 -0.018 0.000 0.936 23 K CB 0.023 32.523 32.500 0.001 0.000 0.722 23 K HN 0.607 nan 8.250 nan 0.000 0.446 24 N N -0.127 118.559 118.700 -0.022 0.000 2.270 24 N HA -0.149 4.588 4.740 -0.004 0.000 0.181 24 N C 0.554 176.053 175.510 -0.017 0.000 1.016 24 N CA 1.124 54.163 53.050 -0.018 0.000 0.870 24 N CB -1.400 37.072 38.487 -0.024 0.000 0.979 24 N HN 0.198 nan 8.380 nan 0.000 0.431 25 N N 0.305 118.988 118.700 -0.028 0.000 2.329 25 N HA 0.181 4.918 4.740 -0.004 0.000 0.237 25 N C 0.460 175.966 175.510 -0.007 0.000 1.258 25 N CA 0.632 53.667 53.050 -0.025 0.000 0.866 25 N CB -0.512 37.951 38.487 -0.040 0.000 1.102 25 N HN 0.615 nan 8.380 nan 0.000 0.440 26 T N -3.484 111.071 114.554 0.002 0.000 2.882 26 T HA 0.518 4.865 4.350 -0.004 0.000 0.287 26 T C 1.540 176.263 174.700 0.039 0.000 1.014 26 T CA 0.552 62.664 62.100 0.020 0.000 1.049 26 T CB 0.647 69.526 68.868 0.018 0.000 1.001 26 T HN 0.957 nan 8.240 nan 0.000 0.525 27 E N 0.433 120.672 120.200 0.066 0.000 2.171 27 E HA -0.084 4.264 4.350 -0.004 0.000 0.197 27 E C 2.221 178.889 176.600 0.114 0.000 0.997 27 E CA 2.208 58.677 56.400 0.116 0.000 0.810 27 E CB -1.688 28.084 29.700 0.120 0.000 0.738 27 E HN 1.012 nan 8.360 nan 0.000 0.467 28 E N 0.625 120.867 120.200 0.070 0.000 2.158 28 E HA -0.016 4.331 4.350 -0.004 0.000 0.191 28 E C 2.109 178.735 176.600 0.044 0.000 0.982 28 E CA 1.190 57.624 56.400 0.057 0.000 0.823 28 E CB -0.272 29.450 29.700 0.036 0.000 0.766 28 E HN 0.358 nan 8.360 nan 0.000 0.468 29 K N -0.348 120.069 120.400 0.028 0.000 2.116 29 K HA 0.142 4.459 4.320 -0.004 0.000 0.203 29 K C 2.207 178.806 176.600 -0.002 0.000 1.052 29 K CA 0.748 57.038 56.287 0.005 0.000 0.952 29 K CB -0.232 32.263 32.500 -0.008 0.000 0.729 29 K HN 0.453 nan 8.250 nan 0.000 0.446 30 I N 0.904 121.474 120.570 -0.001 0.000 2.286 30 I HA -0.276 3.891 4.170 -0.004 0.000 0.248 30 I C 2.287 178.414 176.117 0.017 0.000 1.115 30 I CA 1.227 62.503 61.300 -0.041 0.000 1.392 30 I CB -0.088 37.826 38.000 -0.143 0.000 1.065 30 I HN 0.090 nan 8.210 nan 0.000 0.418 31 K N 0.322 120.783 120.400 0.103 0.000 2.148 31 K HA -0.211 4.106 4.320 -0.004 0.000 0.204 31 K C 2.040 178.688 176.600 0.080 0.000 1.050 31 K CA 1.183 57.562 56.287 0.154 0.000 0.942 31 K CB -0.013 32.581 32.500 0.156 0.000 0.724 31 K HN 0.336 nan 8.250 nan 0.000 0.446 32 E N 1.013 121.237 120.200 0.039 0.000 2.046 32 E HA -0.148 4.199 4.350 -0.004 0.000 0.190 32 E C 1.943 178.528 176.600 -0.025 0.000 0.982 32 E CA 0.781 57.186 56.400 0.008 0.000 0.800 32 E CB 0.016 29.713 29.700 -0.004 0.000 0.756 32 E HN 0.174 nan 8.360 nan 0.000 0.449 33 I N 1.003 121.545 120.570 -0.047 0.000 2.151 33 I HA -0.310 3.858 4.170 -0.004 0.000 0.243 33 I C 2.516 178.550 176.117 -0.139 0.000 1.080 33 I CA 1.340 62.560 61.300 -0.133 0.000 1.339 33 I CB -0.252 37.683 38.000 -0.108 0.000 1.039 33 I HN 0.089 nan 8.210 nan 0.000 0.409 34 S N 0.019 115.752 115.700 0.055 0.000 2.399 34 S HA -0.266 4.201 4.470 -0.004 0.000 0.231 34 S C 2.372 177.037 174.600 0.107 0.000 1.022 34 S CA 1.614 59.917 58.200 0.171 0.000 0.983 34 S CB -0.643 62.654 63.200 0.161 0.000 0.803 34 S HN 0.644 nan 8.310 nan 0.000 0.480 35 Q N 1.243 121.076 119.800 0.055 0.000 2.079 35 Q HA -0.084 4.254 4.340 -0.004 0.000 0.200 35 Q C 2.296 178.313 176.000 0.029 0.000 0.974 35 Q CA 2.107 57.935 55.803 0.043 0.000 0.840 35 Q CB -1.604 27.151 28.738 0.029 0.000 0.898 35 Q HN 0.745 nan 8.270 nan 0.000 0.430 36 K N 0.535 120.925 120.400 -0.016 0.000 2.009 36 K HA -0.245 4.073 4.320 -0.004 0.000 0.210 36 K C 1.987 178.610 176.600 0.038 0.000 1.049 36 K CA 1.886 58.156 56.287 -0.028 0.000 0.929 36 K CB -1.407 31.037 32.500 -0.093 0.000 0.714 36 K HN 0.909 nan 8.250 nan 0.000 0.440 37 H N -0.128 118.992 119.070 0.083 0.000 2.289 37 H HA -0.038 4.516 4.556 -0.004 0.000 0.296 37 H C 2.330 177.700 175.328 0.070 0.000 1.091 37 H CA 1.605 57.717 56.048 0.108 0.000 1.274 37 H CB -0.156 29.706 29.762 0.167 0.000 1.364 37 H HN 0.361 nan 8.280 nan 0.000 0.490 38 I N 0.482 121.168 120.570 0.192 0.000 2.264 38 I HA -0.235 3.933 4.170 -0.004 0.000 0.248 38 I C 2.327 178.479 176.117 0.058 0.000 1.111 38 I CA 1.217 62.577 61.300 0.100 0.000 1.382 38 I CB -0.139 37.903 38.000 0.068 0.000 1.060 38 I HN 0.274 nan 8.210 nan 0.000 0.418 39 E N 0.841 121.072 120.200 0.053 0.000 2.017 39 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 39 E C 2.360 178.967 176.600 0.012 0.000 0.997 39 E CA 1.396 57.812 56.400 0.025 0.000 0.804 39 E CB -0.016 29.695 29.700 0.019 0.000 0.757 39 E HN 0.307 nan 8.360 nan 0.000 0.448 40 R N -0.061 120.452 120.500 0.022 0.000 2.066 40 R HA -0.048 4.289 4.340 -0.004 0.000 0.232 40 R C 2.450 178.706 176.300 -0.074 0.000 1.131 40 R CA 1.429 57.520 56.100 -0.014 0.000 0.955 40 R CB -0.387 29.919 30.300 0.010 0.000 0.851 40 R HN 0.246 nan 8.270 nan 0.000 0.432 41 I N 1.112 121.645 120.570 -0.063 0.000 2.439 41 I HA -0.204 3.963 4.170 -0.004 0.000 0.251 41 I C 2.379 178.445 176.117 -0.085 0.000 1.139 41 I CA 1.118 62.337 61.300 -0.136 0.000 1.438 41 I CB -0.342 37.629 38.000 -0.049 0.000 1.085 41 I HN 0.204 nan 8.210 nan 0.000 0.427 42 S N 0.992 116.670 115.700 -0.036 0.000 2.419 42 S HA -0.103 4.364 4.470 -0.004 0.000 0.233 42 S C 1.985 176.561 174.600 -0.039 0.000 1.016 42 S CA 0.993 59.176 58.200 -0.028 0.000 0.974 42 S CB -1.069 62.126 63.200 -0.009 0.000 0.786 42 S HN 0.495 nan 8.310 nan 0.000 0.492 43 G N 0.888 109.658 108.800 -0.050 0.000 3.061 43 G HA2 0.347 4.304 3.960 -0.004 0.000 0.208 43 G HA3 0.347 4.304 3.960 -0.004 0.000 0.208 43 G C 0.172 175.029 174.900 -0.071 0.000 1.175 43 G CA -0.188 44.881 45.100 -0.052 0.000 0.812 43 G HN 0.465 nan 8.290 nan 0.000 0.523 44 L N 0.100 121.269 121.223 -0.091 0.000 2.334 44 L HA 0.351 4.688 4.340 -0.004 0.000 0.276 44 L C -0.869 175.963 176.870 -0.064 0.000 1.014 44 L CA -1.036 53.745 54.840 -0.099 0.000 0.815 44 L CB 2.182 44.140 42.059 -0.168 0.000 1.268 44 L HN -0.116 nan 8.230 nan 0.000 0.428 45 D N 4.601 124.972 120.400 -0.049 0.000 2.494 45 D HA 0.363 5.001 4.640 -0.004 0.000 0.217 45 D C -0.501 175.779 176.300 -0.032 0.000 1.153 45 D CA -0.158 53.822 54.000 -0.033 0.000 0.954 45 D CB 0.176 40.963 40.800 -0.022 0.000 1.034 45 D HN 0.403 nan 8.370 nan 0.000 0.518 46 I N -1.289 119.259 120.570 -0.036 0.000 3.108 46 I HA 0.492 4.659 4.170 -0.004 0.000 0.312 46 I C -0.033 176.058 176.117 -0.043 0.000 1.095 46 I CA -0.856 60.425 61.300 -0.031 0.000 1.000 46 I CB 2.153 40.143 38.000 -0.017 0.000 1.229 46 I HN -0.217 nan 8.210 nan 0.000 0.454 47 D N 1.755 122.119 120.400 -0.060 0.000 2.354 47 D HA 0.300 4.937 4.640 -0.004 0.000 0.209 47 D C 0.607 176.820 176.300 -0.147 0.000 1.015 47 D CA 0.694 54.637 54.000 -0.095 0.000 0.867 47 D CB 1.029 41.763 40.800 -0.109 0.000 0.933 47 D HN 0.853 nan 8.370 nan 0.000 0.520 48 G N 0.382 109.107 108.800 -0.126 0.000 2.404 48 G HA2 0.349 4.306 3.960 -0.004 0.000 0.298 48 G HA3 0.349 4.306 3.960 -0.004 0.000 0.298 48 G C -2.236 172.614 174.900 -0.084 0.000 1.577 48 G CA -0.839 44.161 45.100 -0.167 0.000 0.847 48 G HN 0.030 nan 8.290 nan 0.000 0.598 49 L N 1.749 122.934 121.223 -0.063 0.000 2.305 49 L HA 0.726 5.063 4.340 -0.004 0.000 0.284 49 L C -0.014 176.830 176.870 -0.044 0.000 1.013 49 L CA -0.764 54.073 54.840 -0.006 0.000 0.819 49 L CB 1.689 43.767 42.059 0.031 0.000 1.227 49 L HN 0.425 nan 8.230 nan 0.000 0.417 50 V N 6.820 126.684 119.914 -0.085 0.000 2.555 50 V HA 0.291 4.408 4.120 -0.004 0.000 0.286 50 V C 0.239 176.180 176.094 -0.254 0.000 1.044 50 V CA 0.050 62.250 62.300 -0.166 0.000 1.026 50 V CB 1.114 32.763 31.823 -0.291 0.000 0.981 50 V HN 0.577 nan 8.190 nan 0.000 0.480 51 I N 5.480 125.945 120.570 -0.175 0.000 2.439 51 I HA 0.376 4.544 4.170 -0.004 0.000 0.283 51 I C -0.770 175.274 176.117 -0.122 0.000 1.023 51 I CA -0.499 60.739 61.300 -0.103 0.000 1.100 51 I CB 1.180 39.228 38.000 0.081 0.000 1.238 51 I HN 0.447 nan 8.210 nan 0.000 0.445 52 Y N 3.520 123.775 120.300 -0.074 0.000 2.326 52 Y HA 0.306 4.853 4.550 -0.004 0.000 0.333 52 Y C 0.311 176.245 175.900 0.057 0.000 1.240 52 Y CA -0.005 58.004 58.100 -0.151 0.000 1.365 52 Y CB 0.580 38.896 38.460 -0.240 0.000 1.289 52 Y HN 0.439 nan 8.280 nan 0.000 0.548 53 D N 1.501 122.086 120.400 0.309 0.000 2.505 53 D HA 0.427 5.065 4.640 -0.004 0.000 0.249 53 D C -1.380 175.051 176.300 0.217 0.000 1.082 53 D CA -0.397 53.768 54.000 0.276 0.000 0.839 53 D CB 0.922 41.927 40.800 0.342 0.000 1.317 53 D HN 0.386 nan 8.370 nan 0.000 0.497 54 L N 2.124 123.457 121.223 0.184 0.000 2.322 54 L HA 0.660 4.997 4.340 -0.004 0.000 0.279 54 L C 1.094 178.036 176.870 0.119 0.000 1.036 54 L CA -0.725 54.210 54.840 0.158 0.000 0.807 54 L CB 1.252 43.490 42.059 0.298 0.000 1.226 54 L HN 0.470 nan 8.230 nan 0.000 0.433 71 E N 4.570 124.769 120.200 -0.002 0.000 2.263 71 E HA 0.540 4.887 4.350 -0.004 0.000 0.268 71 E C -1.718 174.890 176.600 0.013 0.000 0.884 71 E CA -0.371 56.043 56.400 0.023 0.000 0.766 71 E CB 2.277 31.983 29.700 0.010 0.000 1.196 71 E HN 0.537 nan 8.360 nan 0.000 0.416 72 T N 4.122 118.695 114.554 0.033 0.000 2.887 72 T HA 0.452 4.799 4.350 -0.004 0.000 0.288 72 T C 0.050 174.756 174.700 0.010 0.000 1.021 72 T CA -0.572 61.532 62.100 0.007 0.000 1.000 72 T CB 0.658 69.550 68.868 0.040 0.000 1.034 72 T HN 0.433 nan 8.240 nan 0.000 0.467 73 I N 3.382 123.933 120.570 -0.032 0.000 2.845 73 I HA -0.025 4.143 4.170 -0.004 0.000 0.296 73 I C 1.194 177.356 176.117 0.075 0.000 1.216 73 I CA 0.183 61.495 61.300 0.019 0.000 1.438 73 I CB 0.289 38.286 38.000 -0.005 0.000 1.342 73 I HN 0.638 nan 8.210 nan 0.000 0.577 74 D N 9.480 129.961 120.400 0.133 0.000 2.531 74 D HA -0.042 4.595 4.640 -0.004 0.000 0.239 74 D C -1.490 174.933 176.300 0.205 0.000 1.144 74 D CA -1.048 53.059 54.000 0.178 0.000 0.869 74 D CB 1.350 42.263 40.800 0.188 0.000 1.160 74 D HN 0.283 nan 8.370 nan 0.000 0.484 75 P HA -0.193 nan 4.420 nan 0.000 0.217 75 P C 1.232 178.669 177.300 0.228 0.000 1.150 75 P CA 1.208 64.441 63.100 0.221 0.000 0.832 75 P CB 0.292 32.115 31.700 0.205 0.000 0.787 76 Q N -0.147 119.760 119.800 0.178 0.000 2.079 76 Q HA -0.090 4.247 4.340 -0.004 0.000 0.200 76 Q C 2.044 178.136 176.000 0.154 0.000 0.974 76 Q CA 1.333 57.218 55.803 0.138 0.000 0.840 76 Q CB -1.052 27.734 28.738 0.080 0.000 0.898 76 Q HN 0.053 nan 8.270 nan 0.000 0.430 77 I N 0.081 120.761 120.570 0.182 0.000 2.226 77 I HA -0.222 3.945 4.170 -0.004 0.000 0.245 77 I C 2.022 178.322 176.117 0.306 0.000 1.100 77 I CA 1.185 62.607 61.300 0.203 0.000 1.374 77 I CB -1.393 36.729 38.000 0.204 0.000 1.057 77 I HN 0.279 nan 8.210 nan 0.000 0.413 78 Y N 1.333 121.757 120.300 0.208 0.000 2.145 78 Y HA -0.275 4.272 4.550 -0.004 0.000 0.286 78 Y C 3.072 179.126 175.900 0.255 0.000 1.145 78 Y CA 1.955 60.210 58.100 0.258 0.000 1.148 78 Y CB -0.522 38.012 38.460 0.123 0.000 0.981 78 Y HN 0.131 nan 8.280 nan 0.000 0.507 79 S N -0.429 115.385 115.700 0.190 0.000 2.353 79 S HA -0.297 4.170 4.470 -0.004 0.000 0.222 79 S C 2.102 176.714 174.600 0.020 0.000 1.035 79 S CA 1.923 60.166 58.200 0.072 0.000 1.025 79 S CB -0.545 62.724 63.200 0.114 0.000 0.902 79 S HN 0.637 nan 8.310 nan 0.000 0.440 80 E N 0.615 120.843 120.200 0.046 0.000 2.107 80 E HA -0.022 4.326 4.350 -0.004 0.000 0.191 80 E C 1.496 178.067 176.600 -0.049 0.000 0.982 80 E CA 1.351 57.755 56.400 0.008 0.000 0.809 80 E CB -0.028 29.686 29.700 0.022 0.000 0.756 80 E HN 0.489 nan 8.360 nan 0.000 0.459 81 N N -1.381 117.274 118.700 -0.075 0.000 2.254 81 N HA 0.038 4.775 4.740 -0.004 0.000 0.190 81 N C 0.101 175.264 175.510 -0.580 0.000 1.107 81 N CA 0.448 53.323 53.050 -0.292 0.000 0.869 81 N CB 0.468 38.756 38.487 -0.332 0.000 0.983 81 N HN 0.275 nan 8.380 nan 0.000 0.487 82 Y N -0.738 119.451 120.300 -0.185 0.000 2.441 82 Y HA 0.389 4.937 4.550 -0.004 0.000 0.266 82 Y C 1.024 176.777 175.900 -0.245 0.000 1.093 82 Y CA -0.038 57.910 58.100 -0.253 0.000 1.246 82 Y CB 0.904 39.100 38.460 -0.439 0.000 1.262 82 Y HN -0.159 nan 8.280 nan 0.000 0.518 83 L N 0.325 121.483 121.223 -0.109 0.000 3.062 83 L HA 0.330 4.668 4.340 -0.004 0.000 0.255 83 L C 1.753 178.604 176.870 -0.032 0.000 1.274 83 L CA 0.063 54.861 54.840 -0.069 0.000 1.047 83 L CB 0.004 42.014 42.059 -0.082 0.000 1.402 83 L HN 0.103 nan 8.230 nan 0.000 0.550 84 K N -0.528 119.850 120.400 -0.037 0.000 2.097 84 K HA -0.169 4.148 4.320 -0.004 0.000 0.205 84 K C 1.458 178.050 176.600 -0.013 0.000 1.050 84 K CA 1.828 58.100 56.287 -0.025 0.000 0.938 84 K CB -0.431 32.047 32.500 -0.037 0.000 0.718 84 K HN 0.220 nan 8.250 nan 0.000 0.442 85 D N 0.034 120.428 120.400 -0.011 0.000 2.221 85 D HA -0.027 4.610 4.640 -0.004 0.000 0.204 85 D C 0.385 176.686 176.300 0.002 0.000 0.982 85 D CA 0.449 54.447 54.000 -0.003 0.000 0.857 85 D CB -0.215 40.586 40.800 0.002 0.000 0.934 85 D HN 0.422 nan 8.370 nan 0.000 0.475 86 L N 0.938 122.164 121.223 0.005 0.000 2.385 86 L HA 0.175 4.513 4.340 -0.004 0.000 0.281 86 L C 1.225 178.097 176.870 0.003 0.000 1.106 86 L CA -0.308 54.536 54.840 0.006 0.000 0.856 86 L CB 0.522 42.590 42.059 0.014 0.000 1.186 86 L HN -0.111 nan 8.230 nan 0.000 0.453 87 K N 6.443 126.843 120.400 0.000 0.000 3.192 87 K HA 0.404 4.721 4.320 -0.004 0.000 0.269 87 K C -0.326 176.273 176.600 -0.001 0.000 1.270 87 K CA 0.038 56.325 56.287 0.001 0.000 1.249 87 K CB -1.004 31.497 32.500 0.000 0.000 1.528 87 K HN 0.680 nan 8.250 nan 0.000 0.360 88 I N -3.509 117.059 120.570 -0.003 0.000 2.865 88 I HA 0.650 4.817 4.170 -0.004 0.000 0.302 88 I C -2.873 173.233 176.117 -0.018 0.000 1.140 88 I CA -3.111 58.178 61.300 -0.019 0.000 1.021 88 I CB 2.439 40.418 38.000 -0.035 0.000 1.233 88 I HN -0.117 nan 8.210 nan 0.000 0.427 89 P HA 0.230 nan 4.420 nan 0.000 0.269 89 P C -1.293 175.951 177.300 -0.093 0.000 1.215 89 P CA -0.190 62.885 63.100 -0.042 0.000 0.780 89 P CB 0.565 32.160 31.700 -0.175 0.000 0.898 90 K N 1.668 122.077 120.400 0.015 0.000 2.292 90 K HA 0.517 4.834 4.320 -0.004 0.000 0.257 90 K C -0.309 176.336 176.600 0.076 0.000 0.940 90 K CA -0.338 55.966 56.287 0.028 0.000 0.811 90 K CB 1.182 33.727 32.500 0.075 0.000 1.120 90 K HN 0.358 nan 8.250 nan 0.000 0.428 91 I N 4.652 125.243 120.570 0.034 0.000 2.307 91 I HA 0.252 4.419 4.170 -0.004 0.000 0.289 91 I C -0.409 175.809 176.117 0.168 0.000 1.021 91 I CA -0.676 60.691 61.300 0.112 0.000 1.224 91 I CB 0.619 38.655 38.000 0.060 0.000 1.376 91 I HN 0.340 nan 8.210 nan 0.000 0.470 92 I N 7.172 127.852 120.570 0.183 0.000 2.301 92 I HA 0.203 4.370 4.170 -0.004 0.000 0.292 92 I C 0.045 176.290 176.117 0.213 0.000 1.046 92 I CA -0.416 61.000 61.300 0.194 0.000 1.282 92 I CB 0.024 38.114 38.000 0.149 0.000 1.409 92 I HN 0.425 nan 8.210 nan 0.000 0.484 93 Y N 6.322 126.677 120.300 0.091 0.000 2.336 93 Y HA 0.276 4.824 4.550 -0.004 0.000 0.331 93 Y C 0.783 176.800 175.900 0.194 0.000 1.211 93 Y CA -0.067 58.119 58.100 0.143 0.000 1.346 93 Y CB 0.788 39.325 38.460 0.128 0.000 1.271 93 Y HN 0.361 nan 8.280 nan 0.000 0.538 94 R N 2.115 122.805 120.500 0.316 0.000 2.510 94 R HA 0.275 4.612 4.340 -0.004 0.000 0.294 94 R C -1.832 174.644 176.300 0.294 0.000 1.056 94 R CA -0.724 55.553 56.100 0.294 0.000 0.918 94 R CB 1.076 31.462 30.300 0.143 0.000 1.187 94 R HN 0.664 nan 8.270 nan 0.000 0.437 95 C N 3.708 123.220 119.300 0.353 0.000 2.311 95 C HA 0.047 4.505 4.460 -0.004 0.000 0.357 95 C C 2.555 177.682 174.990 0.228 0.000 1.086 95 C CA -0.668 58.478 59.018 0.212 0.000 1.486 95 C CB -1.213 26.609 27.740 0.138 0.000 1.974 95 C HN 0.724 nan 8.230 nan 0.000 0.508 96 V N 2.712 122.660 119.914 0.057 0.000 2.469 96 V HA -0.082 4.035 4.120 -0.004 0.000 0.251 96 V C 2.220 178.301 176.094 -0.021 0.000 1.064 96 V CA 2.448 64.685 62.300 -0.104 0.000 1.066 96 V CB -1.340 30.138 31.823 -0.575 0.000 0.667 96 V HN 0.798 nan 8.190 nan 0.000 0.461 97 G N 0.487 109.255 108.800 -0.053 0.000 2.516 97 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.221 97 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.221 97 G C 1.487 176.340 174.900 -0.079 0.000 1.107 97 G CA 1.039 46.099 45.100 -0.066 0.000 0.747 97 G HN 0.651 nan 8.290 nan 0.000 0.567 98 K N -0.920 119.395 120.400 -0.142 0.000 2.426 98 K HA 0.189 4.506 4.320 -0.004 0.000 0.193 98 K C -0.563 175.784 176.600 -0.422 0.000 1.028 98 K CA 0.032 56.112 56.287 -0.346 0.000 1.047 98 K CB 0.304 32.453 32.500 -0.585 0.000 0.821 98 K HN 0.429 nan 8.250 nan 0.000 0.513 99 Y N 0.623 120.922 120.300 -0.002 0.000 2.409 99 Y HA 0.168 4.715 4.550 -0.004 0.000 0.343 99 Y C 0.658 176.558 175.900 -0.000 0.000 0.973 99 Y CA -1.496 56.627 58.100 0.039 0.000 1.064 99 Y CB 1.311 39.862 38.460 0.151 0.000 1.207 99 Y HN -0.094 nan 8.280 nan 0.000 0.452 100 T N -0.634 114.012 114.554 0.153 0.000 2.860 100 T HA 0.120 4.467 4.350 -0.004 0.000 0.299 100 T C -2.004 172.754 174.700 0.096 0.000 1.045 100 T CA -1.543 60.606 62.100 0.082 0.000 1.071 100 T CB 1.016 69.922 68.868 0.063 0.000 0.985 100 T HN 0.360 nan 8.240 nan 0.000 0.537 101 P HA 0.005 nan 4.420 nan 0.000 0.217 101 P C 1.465 178.819 177.300 0.090 0.000 1.148 101 P CA 1.776 64.902 63.100 0.043 0.000 0.828 101 P CB -0.400 31.307 31.700 0.011 0.000 0.783 102 D N -0.833 119.612 120.400 0.076 0.000 2.162 102 D HA -0.074 4.563 4.640 -0.004 0.000 0.205 102 D C 2.100 178.445 176.300 0.076 0.000 0.964 102 D CA 1.443 55.483 54.000 0.065 0.000 0.847 102 D CB -1.355 39.473 40.800 0.045 0.000 0.988 102 D HN 0.270 nan 8.370 nan 0.000 0.480 103 E N -0.649 119.611 120.200 0.100 0.000 2.153 103 E HA -0.014 4.333 4.350 -0.004 0.000 0.194 103 E C 1.775 178.421 176.600 0.076 0.000 0.988 103 E CA 1.085 57.547 56.400 0.104 0.000 0.811 103 E CB -0.977 28.821 29.700 0.163 0.000 0.746 103 E HN 0.669 nan 8.360 nan 0.000 0.466 104 F N 0.891 120.813 119.950 -0.046 0.000 2.146 104 F HA -0.021 4.504 4.527 -0.005 0.000 0.298 104 F C 2.558 178.286 175.800 -0.121 0.000 1.096 104 F CA 1.716 59.623 58.000 -0.156 0.000 1.275 104 F CB -0.030 38.859 39.000 -0.185 0.000 1.008 104 F HN 0.043 nan 8.300 nan 0.000 0.480 105 R N -0.155 120.385 120.500 0.067 0.000 2.096 105 R HA -0.264 4.073 4.340 -0.004 0.000 0.240 105 R C 2.574 178.832 176.300 -0.071 0.000 1.139 105 R CA 2.256 58.358 56.100 0.004 0.000 0.952 105 R CB -0.824 29.499 30.300 0.039 0.000 0.854 105 R HN 0.302 nan 8.270 nan 0.000 0.436 106 R N 1.135 121.600 120.500 -0.059 0.000 2.073 106 R HA -0.059 4.278 4.340 -0.004 0.000 0.234 106 R C 2.237 178.467 176.300 -0.117 0.000 1.134 106 R CA 1.758 57.820 56.100 -0.063 0.000 0.952 106 R CB -1.472 28.811 30.300 -0.028 0.000 0.850 106 R HN 0.231 nan 8.270 nan 0.000 0.433 107 L N 0.514 121.614 121.223 -0.205 0.000 2.156 107 L HA -0.066 4.271 4.340 -0.004 0.000 0.208 107 L C 2.540 179.225 176.870 -0.308 0.000 1.095 107 L CA 1.665 56.343 54.840 -0.271 0.000 0.770 107 L CB -0.193 41.620 42.059 -0.410 0.000 0.914 107 L HN 0.367 nan 8.230 nan 0.000 0.439 108 T N -1.356 112.972 114.554 -0.376 0.000 2.995 108 T HA -0.097 4.250 4.350 -0.004 0.000 0.269 108 T C 1.103 175.729 174.700 -0.123 0.000 1.091 108 T CA 0.114 62.053 62.100 -0.269 0.000 1.128 108 T CB -0.191 68.520 68.868 -0.262 0.000 0.891 108 T HN 0.184 nan 8.240 nan 0.000 0.492 109 R N 2.709 123.148 120.500 -0.102 0.000 2.585 109 R HA 0.047 4.385 4.340 -0.004 0.000 0.275 109 R C -2.335 173.931 176.300 -0.056 0.000 1.018 109 R CA -1.127 54.937 56.100 -0.059 0.000 1.072 109 R CB 0.219 30.491 30.300 -0.048 0.000 0.953 109 R HN 0.133 nan 8.270 nan 0.000 0.419 110 P HA 0.056 nan 4.420 nan 0.000 0.274 110 P C -1.030 176.246 177.300 -0.040 0.000 1.237 110 P CA -0.270 62.802 63.100 -0.047 0.000 0.793 110 P CB 0.867 32.541 31.700 -0.044 0.000 0.977 111 V N 0.958 120.848 119.914 -0.040 0.000 2.409 111 V HA 0.176 4.293 4.120 -0.004 0.000 0.291 111 V C 0.797 176.874 176.094 -0.029 0.000 1.020 111 V CA -0.650 61.632 62.300 -0.030 0.000 0.848 111 V CB 1.271 33.079 31.823 -0.025 0.000 0.990 111 V HN 0.681 nan 8.190 nan 0.000 0.430 112 S N 4.032 119.719 115.700 -0.023 0.000 2.575 112 S HA 0.314 4.781 4.470 -0.004 0.000 0.295 112 S C 1.285 175.873 174.600 -0.019 0.000 1.267 112 S CA 0.875 59.063 58.200 -0.020 0.000 1.074 112 S CB -0.159 63.032 63.200 -0.016 0.000 0.829 112 S HN 2.128 nan 8.310 nan 0.000 0.497 113 G N 3.273 112.060 108.800 -0.021 0.000 2.273 113 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.280 113 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.280 113 G C -0.215 174.674 174.900 -0.017 0.000 1.047 113 G CA 0.684 45.774 45.100 -0.017 0.000 0.869 113 G HN 0.924 nan 8.290 nan 0.000 0.502 114 Q N -0.221 119.562 119.800 -0.028 0.000 2.281 114 Q HA 0.320 4.657 4.340 -0.004 0.000 0.263 114 Q C -1.361 174.600 176.000 -0.066 0.000 0.989 114 Q CA -0.875 54.911 55.803 -0.028 0.000 0.852 114 Q CB 1.364 30.093 28.738 -0.016 0.000 1.337 114 Q HN 0.241 nan 8.270 nan 0.000 0.418 115 D N 1.869 122.217 120.400 -0.088 0.000 2.345 115 D HA 0.398 5.036 4.640 -0.004 0.000 0.247 115 D C -0.702 175.435 176.300 -0.272 0.000 1.108 115 D CA 0.232 54.092 54.000 -0.233 0.000 0.894 115 D CB 1.441 42.058 40.800 -0.305 0.000 1.203 115 D HN 0.555 nan 8.370 nan 0.000 0.430 116 A N 2.286 124.882 122.820 -0.373 0.000 2.330 116 A HA 0.659 4.976 4.320 -0.004 0.000 0.327 116 A C -1.102 176.219 177.584 -0.438 0.000 1.155 116 A CA -0.653 51.232 52.037 -0.253 0.000 0.803 116 A CB 0.575 19.497 19.000 -0.130 0.000 1.208 116 A HN 0.430 nan 8.150 nan 0.000 0.477 117 F N 1.103 121.064 119.950 0.018 0.000 2.529 117 F HA 0.702 5.226 4.527 -0.005 0.000 0.320 117 F C 0.549 176.373 175.800 0.039 0.000 1.118 117 F CA -0.326 57.700 58.000 0.044 0.000 0.915 117 F CB 2.587 41.615 39.000 0.046 0.000 1.161 117 F HN 0.519 nan 8.300 nan 0.000 0.445 118 S N 1.832 117.629 115.700 0.163 0.000 2.533 118 S HA 0.762 5.230 4.470 -0.004 0.000 0.271 118 S C -1.801 172.710 174.600 -0.148 0.000 1.143 118 S CA -0.569 57.669 58.200 0.064 0.000 0.891 118 S CB 1.546 64.846 63.200 0.168 0.000 1.105 118 S HN 0.355 nan 8.310 nan 0.000 0.468 119 V N 5.306 125.079 119.914 -0.234 0.000 2.357 119 V HA 0.556 4.673 4.120 -0.004 0.000 0.284 119 V C -1.032 175.022 176.094 -0.066 0.000 1.018 119 V CA -0.620 61.422 62.300 -0.429 0.000 0.841 119 V CB 0.847 32.086 31.823 -0.973 0.000 0.991 119 V HN 0.759 nan 8.190 nan 0.000 0.437 120 F N 4.250 124.121 119.950 -0.131 0.000 2.411 120 F HA 0.554 5.079 4.527 -0.004 0.000 0.350 120 F C 0.251 176.016 175.800 -0.059 0.000 1.114 120 F CA -1.233 56.733 58.000 -0.057 0.000 1.135 120 F CB 1.378 40.324 39.000 -0.090 0.000 1.120 120 F HN 0.138 nan 8.300 nan 0.000 0.495 121 V N 3.238 123.251 119.914 0.165 0.000 2.448 121 V HA 0.694 4.811 4.120 -0.004 0.000 0.295 121 V C 0.574 176.690 176.094 0.036 0.000 1.025 121 V CA -0.871 61.498 62.300 0.115 0.000 0.859 121 V CB 1.170 33.099 31.823 0.177 0.000 0.988 121 V HN 0.902 nan 8.190 nan 0.000 0.431 122 G N 2.650 111.455 108.800 0.007 0.000 2.508 122 G HA2 0.597 4.554 3.960 -0.004 0.000 0.278 122 G HA3 0.597 4.554 3.960 -0.004 0.000 0.278 122 G C -0.042 174.839 174.900 -0.032 0.000 1.389 122 G CA -0.084 44.993 45.100 -0.038 0.000 1.050 122 G HN 1.090 nan 8.290 nan 0.000 0.522 123 A N -0.850 121.943 122.820 -0.044 0.000 2.328 123 A HA 0.712 5.029 4.320 -0.004 0.000 0.284 123 A C 0.698 178.250 177.584 -0.053 0.000 1.160 123 A CA 0.284 52.291 52.037 -0.050 0.000 0.818 123 A CB 0.341 19.311 19.000 -0.050 0.000 1.087 123 A HN 1.468 nan 8.150 nan 0.000 0.504 131 L N 2.002 123.194 121.223 -0.052 0.000 2.313 131 L HA 0.335 4.672 4.340 -0.004 0.000 0.214 131 L C 0.473 177.309 176.870 -0.056 0.000 1.119 131 L CA 1.468 56.283 54.840 -0.042 0.000 0.809 131 L CB 0.167 42.209 42.059 -0.028 0.000 0.933 131 L HN 0.663 nan 8.230 nan 0.000 0.449 132 L N -0.374 120.794 121.223 -0.091 0.000 2.505 132 L HA 0.380 4.717 4.340 -0.004 0.000 0.266 132 L C -0.704 176.063 176.870 -0.172 0.000 0.954 132 L CA -0.542 54.211 54.840 -0.146 0.000 0.852 132 L CB 1.543 43.466 42.059 -0.227 0.000 1.282 132 L HN -0.132 nan 8.230 nan 0.000 0.403 133 K N 3.260 123.569 120.400 -0.151 0.000 2.237 133 K HA 0.163 4.481 4.320 -0.004 0.000 0.270 133 K C 0.714 177.183 176.600 -0.219 0.000 1.015 133 K CA -0.506 55.695 56.287 -0.143 0.000 0.949 133 K CB 1.195 33.641 32.500 -0.090 0.000 0.976 133 K HN 0.622 nan 8.250 nan 0.000 0.472 134 L N 2.921 124.016 121.223 -0.214 0.000 2.046 134 L HA -0.227 4.111 4.340 -0.004 0.000 0.208 134 L C 2.224 178.877 176.870 -0.361 0.000 1.077 134 L CA 2.010 56.645 54.840 -0.342 0.000 0.747 134 L CB -0.736 41.177 42.059 -0.243 0.000 0.896 134 L HN 0.843 nan 8.230 nan 0.000 0.432 135 S N -1.515 114.121 115.700 -0.107 0.000 2.370 135 S HA -0.197 4.271 4.470 -0.004 0.000 0.226 135 S C 1.704 176.320 174.600 0.026 0.000 1.033 135 S CA 1.302 59.537 58.200 0.058 0.000 1.011 135 S CB -0.782 62.459 63.200 0.068 0.000 0.852 135 S HN 0.520 nan 8.310 nan 0.000 0.457 136 D N 2.296 122.659 120.400 -0.062 0.000 2.149 136 D HA 0.131 4.768 4.640 -0.004 0.000 0.201 136 D C 2.299 178.534 176.300 -0.109 0.000 0.972 136 D CA 1.224 55.188 54.000 -0.061 0.000 0.835 136 D CB -0.632 40.120 40.800 -0.081 0.000 0.966 136 D HN 0.548 nan 8.370 nan 0.000 0.476 137 A N 0.517 123.163 122.820 -0.291 0.000 1.940 137 A HA -0.220 4.098 4.320 -0.004 0.000 0.219 137 A C 1.937 179.537 177.584 0.026 0.000 1.176 137 A CA 1.158 52.927 52.037 -0.448 0.000 0.631 137 A CB -0.894 17.547 19.000 -0.932 0.000 0.814 137 A HN 0.182 nan 8.150 nan 0.000 0.446 138 Y N 0.227 120.625 120.300 0.162 0.000 2.163 138 Y HA -0.116 4.431 4.550 -0.003 0.000 0.288 138 Y C 2.368 178.353 175.900 0.143 0.000 1.136 138 Y CA 1.312 59.536 58.100 0.208 0.000 1.147 138 Y CB -0.476 38.049 38.460 0.109 0.000 0.987 138 Y HN 0.252 nan 8.280 nan 0.000 0.509 139 K N 0.064 120.610 120.400 0.243 0.000 2.103 139 K HA -0.184 4.133 4.320 -0.004 0.000 0.207 139 K C 2.035 178.720 176.600 0.143 0.000 1.048 139 K CA 1.732 58.109 56.287 0.150 0.000 0.930 139 K CB -0.505 32.053 32.500 0.096 0.000 0.716 139 K HN 0.328 nan 8.250 nan 0.000 0.444 140 I N 0.703 121.368 120.570 0.158 0.000 2.226 140 I HA -0.288 3.879 4.170 -0.004 0.000 0.245 140 I C 2.761 179.006 176.117 0.214 0.000 1.100 140 I CA 1.069 62.474 61.300 0.177 0.000 1.374 140 I CB -0.241 37.894 38.000 0.226 0.000 1.057 140 I HN 0.190 nan 8.210 nan 0.000 0.413 141 R N 1.026 121.716 120.500 0.317 0.000 2.081 141 R HA -0.222 4.115 4.340 -0.004 0.000 0.235 141 R C 2.243 178.630 176.300 0.146 0.000 1.131 141 R CA 1.690 57.955 56.100 0.275 0.000 0.960 141 R CB -0.205 30.319 30.300 0.373 0.000 0.856 141 R HN 0.418 nan 8.270 nan 0.000 0.436 142 Q N 0.056 119.937 119.800 0.136 0.000 2.112 142 Q HA -0.194 4.143 4.340 -0.004 0.000 0.206 142 Q C 1.444 177.480 176.000 0.059 0.000 0.987 142 Q CA 2.078 57.927 55.803 0.077 0.000 0.858 142 Q CB -0.014 28.768 28.738 0.073 0.000 0.905 142 Q HN 0.426 nan 8.270 nan 0.000 0.420 143 D N -1.009 119.433 120.400 0.070 0.000 2.183 143 D HA -0.056 4.581 4.640 -0.004 0.000 0.205 143 D C 1.660 177.984 176.300 0.041 0.000 0.962 143 D CA 0.757 54.788 54.000 0.051 0.000 0.849 143 D CB 0.285 41.117 40.800 0.054 0.000 0.978 143 D HN 0.037 nan 8.370 nan 0.000 0.488 144 V N -0.266 119.678 119.914 0.050 0.000 3.085 144 V HA 0.148 4.265 4.120 -0.004 0.000 0.245 144 V C 0.352 176.455 176.094 0.015 0.000 1.114 144 V CA 0.325 62.643 62.300 0.030 0.000 1.108 144 V CB 0.074 31.916 31.823 0.031 0.000 0.798 144 V HN 0.093 nan 8.190 nan 0.000 0.471 145 N N -0.429 118.285 118.700 0.024 0.000 2.976 145 N HA 0.244 4.981 4.740 -0.004 0.000 0.220 145 N C -2.589 172.921 175.510 0.000 0.000 1.428 145 N CA -0.919 52.132 53.050 0.001 0.000 0.748 145 N CB 1.750 40.229 38.487 -0.013 0.000 1.484 145 N HN -0.067 nan 8.380 nan 0.000 0.578 146 P HA 0.055 nan 4.420 nan 0.000 0.223 146 P C -0.046 177.230 177.300 -0.041 0.000 1.151 146 P CA 0.991 64.082 63.100 -0.016 0.000 0.787 146 P CB 0.411 32.104 31.700 -0.012 0.000 0.788 147 D N -1.533 118.836 120.400 -0.051 0.000 2.340 147 D HA 0.016 4.654 4.640 -0.004 0.000 0.220 147 D C 0.406 176.635 176.300 -0.118 0.000 1.039 147 D CA 0.034 53.987 54.000 -0.078 0.000 0.866 147 D CB -0.454 40.301 40.800 -0.075 0.000 0.913 147 D HN 0.056 nan 8.370 nan 0.000 0.523 148 L N 1.356 122.517 121.223 -0.105 0.000 2.534 148 L HA 0.101 4.438 4.340 -0.004 0.000 0.271 148 L C -0.567 176.214 176.870 -0.148 0.000 1.178 148 L CA 0.085 54.846 54.840 -0.132 0.000 0.907 148 L CB 0.084 42.097 42.059 -0.077 0.000 1.164 148 L HN -0.027 nan 8.230 nan 0.000 0.482 149 L N 6.799 127.913 121.223 -0.181 0.000 2.385 149 L HA 0.227 4.565 4.340 -0.004 0.000 0.285 149 L C -0.250 176.637 176.870 0.028 0.000 1.125 149 L CA -0.059 54.754 54.840 -0.044 0.000 0.890 149 L CB 0.394 42.433 42.059 -0.033 0.000 1.251 149 L HN 0.545 nan 8.230 nan 0.000 0.445 150 L N 3.303 124.407 121.223 -0.198 0.000 2.309 150 L HA 0.880 5.217 4.340 -0.004 0.000 0.282 150 L C 0.258 176.613 176.870 -0.858 0.000 1.036 150 L CA 0.228 54.777 54.840 -0.486 0.000 0.806 150 L CB 1.494 43.244 42.059 -0.514 0.000 1.220 150 L HN 0.403 nan 8.230 nan 0.000 0.429 151 G N 2.150 110.302 108.800 -1.080 0.000 2.630 151 G HA2 0.734 4.691 3.960 -0.004 0.000 0.296 151 G HA3 0.734 4.691 3.960 -0.004 0.000 0.296 151 G C -1.129 173.326 174.900 -0.741 0.000 1.285 151 G CA -0.432 43.828 45.100 -1.399 0.000 0.958 151 G HN 0.946 nan 8.290 nan 0.000 0.479 152 G N -1.451 106.970 108.800 -0.630 0.000 2.533 152 G HA2 0.557 4.514 3.960 -0.004 0.000 0.304 152 G HA3 0.557 4.514 3.960 -0.004 0.000 0.304 152 G C -1.056 173.936 174.900 0.154 0.000 1.263 152 G CA -0.508 44.547 45.100 -0.075 0.000 0.964 152 G HN 0.735 nan 8.290 nan 0.000 0.479 153 V N 0.531 120.550 119.914 0.174 0.000 2.498 153 V HA 0.595 4.712 4.120 -0.004 0.000 0.279 153 V C 0.649 176.810 176.094 0.111 0.000 1.048 153 V CA -0.213 62.183 62.300 0.160 0.000 0.967 153 V CB 0.934 32.840 31.823 0.139 0.000 0.988 153 V HN 1.042 nan 8.190 nan 0.000 0.473 154 A N 6.044 128.869 122.820 0.009 0.000 2.355 154 A HA 0.886 5.203 4.320 -0.004 0.000 0.317 154 A C -0.740 176.689 177.584 -0.258 0.000 1.094 154 A CA -0.555 51.346 52.037 -0.225 0.000 0.764 154 A CB 0.961 19.710 19.000 -0.418 0.000 1.230 154 A HN 0.771 nan 8.150 nan 0.000 0.448 155 I N 3.760 124.150 120.570 -0.299 0.000 2.537 155 I HA 0.263 4.430 4.170 -0.004 0.000 0.276 155 I C -1.975 173.994 176.117 -0.247 0.000 1.063 155 I CA -1.741 59.440 61.300 -0.199 0.000 1.144 155 I CB 2.173 40.114 38.000 -0.099 0.000 1.252 155 I HN 0.427 nan 8.210 nan 0.000 0.480 156 P HA -0.207 nan 4.420 nan 0.000 0.216 156 P C 1.713 179.011 177.300 -0.003 0.000 1.153 156 P CA 1.807 64.785 63.100 -0.202 0.000 0.858 156 P CB 0.295 31.966 31.700 -0.049 0.000 0.789 157 E N 0.490 120.693 120.200 0.005 0.000 2.147 157 E HA -0.300 4.048 4.350 -0.004 0.000 0.199 157 E C 2.094 178.717 176.600 0.038 0.000 1.005 157 E CA 1.954 58.373 56.400 0.032 0.000 0.810 157 E CB -1.473 28.239 29.700 0.019 0.000 0.736 157 E HN 0.262 nan 8.360 nan 0.000 0.460 158 R N -1.416 119.095 120.500 0.018 0.000 2.236 158 R HA -0.069 4.268 4.340 -0.004 0.000 0.208 158 R C 2.274 178.614 176.300 0.065 0.000 1.036 158 R CA 1.113 57.226 56.100 0.021 0.000 1.001 158 R CB -0.364 29.931 30.300 -0.007 0.000 0.896 158 R HN 0.649 nan 8.270 nan 0.000 0.464 159 H N -0.001 119.072 119.070 0.005 0.000 2.422 159 H HA -0.086 4.468 4.556 -0.005 0.000 0.298 159 H C 1.431 176.794 175.328 0.058 0.000 1.098 159 H CA 1.912 57.999 56.048 0.065 0.000 1.315 159 H CB 0.209 30.047 29.762 0.127 0.000 1.382 159 H HN 0.111 nan 8.280 nan 0.000 0.523 160 M N 0.065 119.707 119.600 0.071 0.000 2.476 160 M HA -0.011 4.467 4.480 -0.004 0.000 0.262 160 M C 2.411 178.700 176.300 -0.019 0.000 1.079 160 M CA 1.329 56.641 55.300 0.020 0.000 1.104 160 M CB -0.941 31.689 32.600 0.049 0.000 1.409 160 M HN 0.453 nan 8.290 nan 0.000 0.467 161 K N 1.169 121.557 120.400 -0.020 0.000 1.991 161 K HA -0.048 4.269 4.320 -0.004 0.000 0.207 161 K C 1.528 178.104 176.600 -0.040 0.000 1.045 161 K CA 1.656 57.929 56.287 -0.023 0.000 0.937 161 K CB -0.545 31.947 32.500 -0.014 0.000 0.720 161 K HN 0.423 nan 8.250 nan 0.000 0.438 162 N N -1.477 117.185 118.700 -0.064 0.000 2.143 162 N HA 0.075 4.812 4.740 -0.004 0.000 0.229 162 N C -0.767 174.672 175.510 -0.118 0.000 1.294 162 N CA 0.757 53.768 53.050 -0.065 0.000 0.883 162 N CB 1.195 39.662 38.487 -0.033 0.000 1.148 162 N HN 0.398 nan 8.380 nan 0.000 0.511 163 T N 1.458 115.843 114.554 -0.280 0.000 4.194 163 T HA -0.150 4.198 4.350 -0.004 0.000 0.339 163 T C -0.148 174.429 174.700 -0.204 0.000 0.757 163 T CA 1.480 63.238 62.100 -0.571 0.000 1.931 163 T CB -1.381 67.329 68.868 -0.265 0.000 1.886 163 T HN 0.520 nan 8.240 nan 0.000 0.878 164 D N -1.358 119.028 120.400 -0.023 0.000 2.582 164 D HA 0.296 4.933 4.640 -0.004 0.000 0.246 164 D C 1.014 177.463 176.300 0.247 0.000 1.334 164 D CA -0.292 53.810 54.000 0.170 0.000 0.805 164 D CB 0.243 41.059 40.800 0.027 0.000 1.087 164 D HN 0.297 nan 8.370 nan 0.000 0.499 165 E N 1.046 121.561 120.200 0.526 0.000 2.107 165 E HA -0.213 4.134 4.350 -0.004 0.000 0.191 165 E C 1.867 178.713 176.600 0.409 0.000 0.982 165 E CA 1.656 58.285 56.400 0.381 0.000 0.809 165 E CB -0.465 29.428 29.700 0.321 0.000 0.756 165 E HN 0.686 nan 8.360 nan 0.000 0.459 166 H N -0.632 118.682 119.070 0.406 0.000 2.390 166 H HA -0.106 4.447 4.556 -0.005 0.000 0.298 166 H C 1.916 177.249 175.328 0.010 0.000 1.106 166 H CA 1.602 57.754 56.048 0.174 0.000 1.297 166 H CB -0.363 29.450 29.762 0.085 0.000 1.375 166 H HN 0.186 nan 8.280 nan 0.000 0.509 167 L N -0.176 120.711 121.223 -0.560 0.000 2.179 167 L HA -0.004 4.334 4.340 -0.004 0.000 0.208 167 L C 2.957 179.693 176.870 -0.223 0.000 1.096 167 L CA 0.884 55.395 54.840 -0.549 0.000 0.779 167 L CB -0.342 41.394 42.059 -0.540 0.000 0.922 167 L HN 0.222 nan 8.230 nan 0.000 0.443 168 R N 0.963 121.393 120.500 -0.116 0.000 2.091 168 R HA -0.186 4.152 4.340 -0.004 0.000 0.238 168 R C 2.357 178.604 176.300 -0.088 0.000 1.136 168 R CA 1.830 57.892 56.100 -0.063 0.000 0.959 168 R CB -0.260 30.024 30.300 -0.027 0.000 0.856 168 R HN 0.503 nan 8.270 nan 0.000 0.437 169 I N -2.257 118.212 120.570 -0.168 0.000 2.406 169 I HA -0.122 4.045 4.170 -0.004 0.000 0.249 169 I C 1.582 177.610 176.117 -0.148 0.000 1.122 169 I CA 0.957 62.022 61.300 -0.391 0.000 1.431 169 I CB -0.258 37.158 38.000 -0.973 0.000 1.087 169 I HN -0.003 nan 8.210 nan 0.000 0.424 170 I N 2.358 122.892 120.570 -0.059 0.000 2.194 170 I HA -0.309 3.858 4.170 -0.004 0.000 0.246 170 I C 2.288 178.427 176.117 0.036 0.000 1.093 170 I CA 2.172 63.505 61.300 0.054 0.000 1.355 170 I CB -1.457 36.553 38.000 0.016 0.000 1.046 170 I HN 0.454 nan 8.210 nan 0.000 0.413 171 D N 0.722 121.112 120.400 -0.016 0.000 2.178 171 D HA -0.164 4.473 4.640 -0.004 0.000 0.202 171 D C 2.170 178.455 176.300 -0.024 0.000 0.974 171 D CA 1.252 55.245 54.000 -0.012 0.000 0.841 171 D CB 0.138 40.925 40.800 -0.021 0.000 0.953 171 D HN 0.215 nan 8.370 nan 0.000 0.478 172 K N -0.196 120.206 120.400 0.003 0.000 2.097 172 K HA -0.033 4.285 4.320 -0.004 0.000 0.205 172 K C 2.231 178.792 176.600 -0.065 0.000 1.050 172 K CA 0.745 57.001 56.287 -0.051 0.000 0.938 172 K CB -0.035 32.568 32.500 0.171 0.000 0.718 172 K HN 0.271 nan 8.250 nan 0.000 0.442 173 I N 1.852 122.496 120.570 0.124 0.000 2.264 173 I HA -0.313 3.854 4.170 -0.004 0.000 0.248 173 I C 1.666 177.768 176.117 -0.026 0.000 1.111 173 I CA 1.027 62.374 61.300 0.077 0.000 1.382 173 I CB -0.322 37.791 38.000 0.187 0.000 1.060 173 I HN 0.188 nan 8.210 nan 0.000 0.418 174 N N 1.118 119.805 118.700 -0.023 0.000 2.166 174 N HA -0.154 4.584 4.740 -0.004 0.000 0.186 174 N C 1.492 176.950 175.510 -0.087 0.000 1.019 174 N CA 1.229 54.259 53.050 -0.034 0.000 0.856 174 N CB -0.189 38.292 38.487 -0.010 0.000 0.993 174 N HN 0.354 nan 8.380 nan 0.000 0.426 175 K N -0.662 119.630 120.400 -0.180 0.000 2.487 175 K HA 0.189 4.507 4.320 -0.004 0.000 0.192 175 K C 0.711 177.111 176.600 -0.333 0.000 1.027 175 K CA 0.400 56.522 56.287 -0.274 0.000 1.054 175 K CB 0.465 32.685 32.500 -0.467 0.000 0.824 175 K HN 0.270 nan 8.250 nan 0.000 0.510 176 G N 0.222 108.861 108.800 -0.268 0.000 2.260 176 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.179 176 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.179 176 G C 0.161 174.898 174.900 -0.272 0.000 1.002 176 G CA -0.694 44.277 45.100 -0.216 0.000 0.677 176 G HN 0.250 nan 8.290 nan 0.000 0.486 177 C N 1.156 120.244 119.300 -0.354 0.000 2.662 177 C HA 0.521 4.978 4.460 -0.004 0.000 0.420 177 C C 1.542 176.308 174.990 -0.373 0.000 1.314 177 C CA 0.485 59.219 59.018 -0.472 0.000 1.963 177 C CB 0.872 28.249 27.740 -0.604 0.000 2.686 177 C HN 0.479 nan 8.230 nan 0.000 0.609 178 K N 0.936 121.084 120.400 -0.420 0.000 2.438 178 K HA 0.211 4.528 4.320 -0.004 0.000 0.206 178 K C -0.799 175.779 176.600 -0.036 0.000 1.081 178 K CA 0.114 56.313 56.287 -0.146 0.000 1.053 178 K CB 0.588 33.088 32.500 -0.001 0.000 0.908 178 K HN 0.855 nan 8.250 nan 0.000 0.556 179 Y N -3.102 116.913 120.300 -0.476 0.000 2.741 179 Y HA 0.536 5.083 4.550 -0.005 0.000 0.339 179 Y C -1.533 173.832 175.900 -0.892 0.000 1.226 179 Y CA -1.937 55.912 58.100 -0.418 0.000 1.072 179 Y CB 0.708 39.062 38.460 -0.176 0.000 1.331 179 Y HN -0.246 nan 8.280 nan 0.000 0.453 180 F N 1.630 121.630 119.950 0.084 0.000 2.569 180 F HA 0.691 5.215 4.527 -0.005 0.000 0.312 180 F C -0.791 175.029 175.800 0.033 0.000 1.109 180 F CA -0.863 57.124 58.000 -0.022 0.000 0.919 180 F CB 2.232 41.186 39.000 -0.076 0.000 1.211 180 F HN 0.373 nan 8.300 nan 0.000 0.446 181 I N 2.763 123.450 120.570 0.196 0.000 2.382 181 I HA 0.259 4.427 4.170 -0.004 0.000 0.285 181 I C 0.085 176.285 176.117 0.138 0.000 1.007 181 I CA -0.639 60.766 61.300 0.175 0.000 1.142 181 I CB 1.904 40.064 38.000 0.266 0.000 1.289 181 I HN 0.662 nan 8.210 nan 0.000 0.453 182 T N 2.588 117.158 114.554 0.026 0.000 2.860 182 T HA 0.267 4.614 4.350 -0.004 0.000 0.299 182 T C 0.209 174.959 174.700 0.083 0.000 1.045 182 T CA -0.585 61.515 62.100 0.000 0.000 1.071 182 T CB 1.042 69.875 68.868 -0.059 0.000 0.985 182 T HN 0.509 nan 8.240 nan 0.000 0.537 183 Q N 0.476 120.309 119.800 0.054 0.000 2.492 183 Q HA 0.429 4.766 4.340 -0.004 0.000 0.238 183 Q C 0.615 176.653 176.000 0.064 0.000 1.045 183 Q CA -0.534 55.296 55.803 0.045 0.000 0.934 183 Q CB 0.338 29.076 28.738 0.000 0.000 1.276 183 Q HN 0.995 nan 8.270 nan 0.000 0.521 184 A N 1.130 123.978 122.820 0.047 0.000 2.591 184 A HA 0.012 4.330 4.320 -0.004 0.000 0.244 184 A C -0.157 177.462 177.584 0.059 0.000 1.031 184 A CA 0.091 52.157 52.037 0.050 0.000 0.767 184 A CB -0.059 18.996 19.000 0.092 0.000 0.942 184 A HN 0.426 nan 8.150 nan 0.000 0.514 185 V N 4.401 124.304 119.914 -0.018 0.000 2.407 185 V HA 0.492 4.609 4.120 -0.004 0.000 0.278 185 V C -0.216 175.722 176.094 -0.259 0.000 1.037 185 V CA 0.089 62.377 62.300 -0.020 0.000 0.900 185 V CB 0.712 32.569 31.823 0.056 0.000 0.983 185 V HN 0.875 nan 8.190 nan 0.000 0.459 186 Y N 4.585 124.900 120.300 0.025 0.000 2.563 186 Y HA 0.444 4.992 4.550 -0.004 0.000 0.250 186 Y C 0.759 176.674 175.900 0.025 0.000 1.126 186 Y CA -0.421 57.687 58.100 0.012 0.000 1.231 186 Y CB 0.862 39.308 38.460 -0.024 0.000 1.288 186 Y HN 0.650 nan 8.280 nan 0.000 0.537 187 N N 0.374 119.148 118.700 0.124 0.000 2.576 187 N HA 0.098 4.836 4.740 -0.004 0.000 0.269 187 N C 0.233 175.760 175.510 0.028 0.000 1.058 187 N CA -0.074 53.032 53.050 0.092 0.000 0.860 187 N CB 1.637 40.178 38.487 0.090 0.000 1.249 187 N HN 0.034 nan 8.380 nan 0.000 0.525 188 V N 3.350 123.267 119.914 0.006 0.000 2.515 188 V HA -0.102 4.016 4.120 -0.004 0.000 0.250 188 V C 1.997 178.047 176.094 -0.074 0.000 1.058 188 V CA 2.192 64.454 62.300 -0.063 0.000 1.064 188 V CB -0.252 31.536 31.823 -0.058 0.000 0.675 188 V HN 0.786 nan 8.190 nan 0.000 0.461 189 E N -0.257 119.928 120.200 -0.025 0.000 2.072 189 E HA -0.158 4.189 4.350 -0.004 0.000 0.191 189 E C 2.201 178.799 176.600 -0.004 0.000 0.985 189 E CA 1.217 57.602 56.400 -0.025 0.000 0.801 189 E CB -0.287 29.419 29.700 0.009 0.000 0.750 189 E HN 0.651 nan 8.360 nan 0.000 0.452 190 A N 1.187 124.028 122.820 0.035 0.000 1.933 190 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 190 A C 2.356 179.992 177.584 0.086 0.000 1.175 190 A CA 1.872 53.959 52.037 0.083 0.000 0.628 190 A CB -0.726 18.326 19.000 0.087 0.000 0.814 190 A HN 0.415 nan 8.150 nan 0.000 0.444 191 A N -0.371 122.474 122.820 0.041 0.000 1.873 191 A HA -0.111 4.206 4.320 -0.004 0.000 0.215 191 A C 2.131 179.711 177.584 -0.006 0.000 1.186 191 A CA 1.661 53.749 52.037 0.084 0.000 0.616 191 A CB -0.401 18.538 19.000 -0.102 0.000 0.823 191 A HN 0.498 nan 8.150 nan 0.000 0.442 192 K N -0.412 119.864 120.400 -0.207 0.000 2.097 192 K HA -0.144 4.174 4.320 -0.004 0.000 0.206 192 K C 1.485 177.891 176.600 -0.324 0.000 1.049 192 K CA 1.429 57.426 56.287 -0.484 0.000 0.933 192 K CB -0.253 31.896 32.500 -0.583 0.000 0.717 192 K HN 0.387 nan 8.250 nan 0.000 0.442 193 D N 0.503 120.840 120.400 -0.105 0.000 2.117 193 D HA -0.178 4.460 4.640 -0.004 0.000 0.197 193 D C 1.591 177.845 176.300 -0.076 0.000 0.987 193 D CA 0.932 54.939 54.000 0.011 0.000 0.829 193 D CB -0.284 40.612 40.800 0.161 0.000 0.961 193 D HN 0.124 nan 8.370 nan 0.000 0.460 194 F N 1.207 120.960 119.950 -0.327 0.000 2.102 194 F HA -0.101 4.424 4.527 -0.003 0.000 0.298 194 F C 2.025 177.736 175.800 -0.148 0.000 1.105 194 F CA 1.108 58.776 58.000 -0.555 0.000 1.239 194 F CB -0.398 38.366 39.000 -0.393 0.000 0.991 194 F HN -0.114 nan 8.300 nan 0.000 0.474 195 L N -0.389 120.695 121.223 -0.231 0.000 2.046 195 L HA -0.237 4.100 4.340 -0.004 0.000 0.208 195 L C 2.849 179.778 176.870 0.097 0.000 1.077 195 L CA 1.597 56.379 54.840 -0.097 0.000 0.747 195 L CB -1.100 41.024 42.059 0.109 0.000 0.896 195 L HN 0.315 nan 8.230 nan 0.000 0.432 196 S N -0.211 115.555 115.700 0.110 0.000 2.353 196 S HA -0.232 4.235 4.470 -0.004 0.000 0.222 196 S C 1.699 176.473 174.600 0.289 0.000 1.035 196 S CA 1.847 60.243 58.200 0.327 0.000 1.025 196 S CB -0.249 63.145 63.200 0.323 0.000 0.902 196 S HN 0.411 nan 8.310 nan 0.000 0.440 197 D N -0.543 119.909 120.400 0.086 0.000 2.178 197 D HA -0.081 4.556 4.640 -0.004 0.000 0.201 197 D C 1.621 177.958 176.300 0.062 0.000 0.980 197 D CA 1.027 55.002 54.000 -0.042 0.000 0.842 197 D CB -0.438 40.086 40.800 -0.461 0.000 0.948 197 D HN 0.570 nan 8.370 nan 0.000 0.472 198 Y N 0.927 121.152 120.300 -0.125 0.000 2.089 198 Y HA -0.310 4.238 4.550 -0.003 0.000 0.282 198 Y C 2.341 178.292 175.900 0.085 0.000 1.139 198 Y CA 1.443 59.508 58.100 -0.058 0.000 1.123 198 Y CB -1.053 37.160 38.460 -0.413 0.000 0.980 198 Y HN -0.006 nan 8.280 nan 0.000 0.493 199 Y N -0.448 119.711 120.300 -0.234 0.000 2.040 199 Y HA -0.424 4.124 4.550 -0.003 0.000 0.275 199 Y C 2.194 177.936 175.900 -0.263 0.000 1.171 199 Y CA 2.587 60.489 58.100 -0.329 0.000 1.123 199 Y CB -1.058 37.201 38.460 -0.334 0.000 0.963 199 Y HN 0.219 nan 8.280 nan 0.000 0.493 200 Y N -1.612 118.705 120.300 0.028 0.000 2.200 200 Y HA -0.226 4.321 4.550 -0.005 0.000 0.290 200 Y C 2.419 178.278 175.900 -0.067 0.000 1.137 200 Y CA 1.706 59.776 58.100 -0.050 0.000 1.163 200 Y CB -1.228 37.306 38.460 0.124 0.000 0.988 200 Y HN 0.355 nan 8.280 nan 0.000 0.518 201 Y N -0.076 120.276 120.300 0.086 0.000 2.242 201 Y HA -0.235 4.314 4.550 -0.002 0.000 0.291 201 Y C 2.541 178.399 175.900 -0.070 0.000 1.137 201 Y CA 1.684 59.829 58.100 0.075 0.000 1.181 201 Y CB -0.324 38.287 38.460 0.250 0.000 0.989 201 Y HN -0.024 nan 8.280 nan 0.000 0.527 202 S N 0.249 115.907 115.700 -0.071 0.000 2.356 202 S HA -0.235 4.232 4.470 -0.004 0.000 0.223 202 S C 1.987 176.411 174.600 -0.295 0.000 1.032 202 S CA 1.636 59.693 58.200 -0.238 0.000 1.005 202 S CB -0.363 62.563 63.200 -0.456 0.000 0.867 202 S HN 0.413 nan 8.310 nan 0.000 0.449 203 K N 1.022 121.188 120.400 -0.391 0.000 2.063 203 K HA -0.100 4.218 4.320 -0.004 0.000 0.208 203 K C 1.432 177.896 176.600 -0.226 0.000 1.048 203 K CA 1.428 57.498 56.287 -0.362 0.000 0.928 203 K CB -0.106 32.095 32.500 -0.498 0.000 0.713 203 K HN 0.189 nan 8.250 nan 0.000 0.442 204 N N 0.645 119.219 118.700 -0.210 0.000 2.416 204 N HA -0.053 4.684 4.740 -0.004 0.000 0.177 204 N C 0.386 175.755 175.510 -0.235 0.000 1.036 204 N CA 0.746 53.684 53.050 -0.186 0.000 0.901 204 N CB 0.078 38.473 38.487 -0.155 0.000 0.976 204 N HN 0.278 nan 8.380 nan 0.000 0.444 205 N N 0.728 119.236 118.700 -0.320 0.000 2.275 205 N HA 0.076 4.814 4.740 -0.004 0.000 0.236 205 N C -0.581 174.824 175.510 -0.175 0.000 1.154 205 N CA -0.080 52.797 53.050 -0.287 0.000 0.866 205 N CB 0.449 38.666 38.487 -0.450 0.000 1.093 205 N HN 0.002 nan 8.380 nan 0.000 0.515 206 N N 0.613 119.220 118.700 -0.155 0.000 2.741 206 N HA -0.137 4.600 4.740 -0.004 0.000 0.250 206 N C -1.161 174.297 175.510 -0.087 0.000 1.115 206 N CA 0.565 53.549 53.050 -0.109 0.000 0.724 206 N CB -1.186 37.252 38.487 -0.081 0.000 1.090 206 N HN 0.342 nan 8.380 nan 0.000 0.558 207 L N -0.035 121.128 121.223 -0.100 0.000 2.343 207 L HA 0.386 4.724 4.340 -0.004 0.000 0.275 207 L C 1.032 177.864 176.870 -0.064 0.000 1.056 207 L CA -0.761 54.046 54.840 -0.056 0.000 0.804 207 L CB 1.174 43.217 42.059 -0.025 0.000 1.203 207 L HN -0.026 nan 8.230 nan 0.000 0.440 208 K N 2.124 122.512 120.400 -0.020 0.000 2.138 208 K HA 0.459 4.776 4.320 -0.004 0.000 0.251 208 K C -0.611 176.006 176.600 0.028 0.000 1.015 208 K CA -0.344 55.941 56.287 -0.004 0.000 0.917 208 K CB 0.906 33.419 32.500 0.023 0.000 1.021 208 K HN 0.501 nan 8.250 nan 0.000 0.485 209 M N 1.464 121.099 119.600 0.058 0.000 2.508 209 M HA 0.258 4.735 4.480 -0.004 0.000 0.327 209 M C -0.347 176.098 176.300 0.240 0.000 1.160 209 M CA -1.073 54.331 55.300 0.172 0.000 0.980 209 M CB 2.011 34.693 32.600 0.138 0.000 1.693 209 M HN 0.397 nan 8.290 nan 0.000 0.452 210 V N 0.164 120.295 119.914 0.362 0.000 2.881 210 V HA 0.715 4.832 4.120 -0.004 0.000 0.316 210 V C -2.831 173.429 176.094 0.277 0.000 1.070 210 V CA -2.533 59.932 62.300 0.275 0.000 0.976 210 V CB 1.167 33.139 31.823 0.249 0.000 1.038 210 V HN 0.611 nan 8.190 nan 0.000 0.446 211 P HA 0.279 nan 4.420 nan 0.000 0.267 211 P C -0.746 176.674 177.300 0.199 0.000 1.209 211 P CA 0.176 63.387 63.100 0.185 0.000 0.763 211 P CB 0.142 31.918 31.700 0.126 0.000 0.816 212 I N 5.453 126.114 120.570 0.153 0.000 2.330 212 I HA 0.269 4.437 4.170 -0.004 0.000 0.286 212 I C 0.426 176.521 176.117 -0.035 0.000 1.025 212 I CA -0.542 60.779 61.300 0.034 0.000 1.197 212 I CB 0.267 38.242 38.000 -0.043 0.000 1.358 212 I HN 0.260 nan 8.210 nan 0.000 0.467 213 I N 6.606 127.159 120.570 -0.028 0.000 2.297 213 I HA 0.238 4.405 4.170 -0.004 0.000 0.291 213 I C -0.288 175.796 176.117 -0.055 0.000 1.033 213 I CA -0.376 60.947 61.300 0.040 0.000 1.253 213 I CB 0.431 38.481 38.000 0.082 0.000 1.396 213 I HN 0.227 nan 8.210 nan 0.000 0.476 214 F N 4.079 124.157 119.950 0.213 0.000 2.410 214 F HA 0.259 4.783 4.527 -0.005 0.000 0.348 214 F C 1.007 176.858 175.800 0.085 0.000 1.106 214 F CA -0.174 57.932 58.000 0.176 0.000 1.163 214 F CB 1.145 40.304 39.000 0.265 0.000 1.129 214 F HN 0.308 nan 8.300 nan 0.000 0.516 215 T N 5.579 120.268 114.554 0.224 0.000 2.817 215 T HA 0.510 4.858 4.350 -0.004 0.000 0.293 215 T C -0.101 174.629 174.700 0.050 0.000 0.964 215 T CA -0.442 61.726 62.100 0.113 0.000 1.085 215 T CB 0.299 69.232 68.868 0.109 0.000 0.921 215 T HN 0.280 nan 8.240 nan 0.000 0.502 216 L N 3.284 124.495 121.223 -0.020 0.000 2.329 216 L HA 0.599 4.936 4.340 -0.004 0.000 0.279 216 L C 0.046 176.886 176.870 -0.050 0.000 1.014 216 L CA -0.779 54.010 54.840 -0.085 0.000 0.814 216 L CB 1.751 43.744 42.059 -0.110 0.000 1.257 216 L HN 0.603 nan 8.230 nan 0.000 0.424 217 T N 2.061 116.587 114.554 -0.048 0.000 3.089 217 T HA 0.289 4.636 4.350 -0.004 0.000 0.340 217 T C -2.590 172.178 174.700 0.113 0.000 1.008 217 T CA -1.120 61.001 62.100 0.035 0.000 1.096 217 T CB 1.478 70.385 68.868 0.064 0.000 1.024 217 T HN 0.234 nan 8.240 nan 0.000 0.477 218 P HA 0.178 nan 4.420 nan 0.000 0.266 218 P C -0.503 176.866 177.300 0.115 0.000 1.195 218 P CA -0.357 62.811 63.100 0.113 0.000 0.768 218 P CB 0.398 32.146 31.700 0.079 0.000 0.838 219 C N 3.373 122.739 119.300 0.109 0.000 2.344 219 C HA 0.677 5.134 4.460 -0.004 0.000 0.326 219 C C 1.297 176.300 174.990 0.020 0.000 1.201 219 C CA 0.157 59.203 59.018 0.047 0.000 1.410 219 C CB -0.366 27.366 27.740 -0.014 0.000 2.070 219 C HN 0.774 nan 8.230 nan 0.000 0.445 220 G N 3.243 112.053 108.800 0.018 0.000 3.228 220 G HA2 0.457 4.415 3.960 -0.004 0.000 0.245 220 G HA3 0.457 4.415 3.960 -0.004 0.000 0.245 220 G C 0.081 174.982 174.900 0.001 0.000 1.051 220 G CA 0.677 45.785 45.100 0.012 0.000 0.809 220 G HN 1.171 nan 8.290 nan 0.000 0.531 221 S N -1.965 113.731 115.700 -0.006 0.000 2.611 221 S HA 0.397 4.864 4.470 -0.004 0.000 0.268 221 S C 0.843 175.434 174.600 -0.014 0.000 1.156 221 S CA 0.378 58.572 58.200 -0.010 0.000 0.817 221 S CB 0.967 64.162 63.200 -0.008 0.000 1.122 221 S HN 0.343 nan 8.310 nan 0.000 0.466 222 T N -1.152 113.393 114.554 -0.016 0.000 2.915 222 T HA -0.014 4.333 4.350 -0.004 0.000 0.269 222 T C 1.409 176.106 174.700 -0.003 0.000 1.071 222 T CA 1.313 63.403 62.100 -0.016 0.000 1.132 222 T CB -0.438 68.420 68.868 -0.017 0.000 0.878 222 T HN 0.632 nan 8.240 nan 0.000 0.479 223 K N 0.778 121.175 120.400 -0.005 0.000 2.001 223 K HA -0.097 4.220 4.320 -0.004 0.000 0.208 223 K C 2.488 179.106 176.600 0.029 0.000 1.048 223 K CA 1.723 58.009 56.287 -0.002 0.000 0.932 223 K CB -0.534 31.951 32.500 -0.025 0.000 0.715 223 K HN 0.350 nan 8.250 nan 0.000 0.437 224 T N 2.181 116.750 114.554 0.024 0.000 2.665 224 T HA -0.202 4.146 4.350 -0.004 0.000 0.268 224 T C 1.706 176.465 174.700 0.098 0.000 1.035 224 T CA 1.484 63.622 62.100 0.064 0.000 1.151 224 T CB -0.265 68.626 68.868 0.038 0.000 0.862 224 T HN 0.137 nan 8.240 nan 0.000 0.438 225 L N 1.180 122.426 121.223 0.039 0.000 2.046 225 L HA -0.055 4.283 4.340 -0.004 0.000 0.208 225 L C 2.347 179.241 176.870 0.040 0.000 1.077 225 L CA 1.793 56.639 54.840 0.009 0.000 0.747 225 L CB -0.607 41.428 42.059 -0.039 0.000 0.896 225 L HN 0.277 nan 8.230 nan 0.000 0.432 226 E N -1.416 118.820 120.200 0.060 0.000 2.077 226 E HA -0.263 4.084 4.350 -0.004 0.000 0.193 226 E C 2.047 178.743 176.600 0.160 0.000 0.989 226 E CA 1.423 57.869 56.400 0.078 0.000 0.800 226 E CB -0.304 29.427 29.700 0.052 0.000 0.746 226 E HN 0.487 nan 8.360 nan 0.000 0.452 227 F N 1.117 121.087 119.950 0.033 0.000 2.102 227 F HA -0.181 4.343 4.527 -0.004 0.000 0.298 227 F C 2.170 178.053 175.800 0.139 0.000 1.105 227 F CA 1.483 59.542 58.000 0.098 0.000 1.239 227 F CB -0.130 38.894 39.000 0.040 0.000 0.991 227 F HN -0.061 nan 8.300 nan 0.000 0.474 228 M N -0.084 119.570 119.600 0.090 0.000 2.108 228 M HA -0.261 4.217 4.480 -0.004 0.000 0.261 228 M C 2.119 178.370 176.300 -0.083 0.000 1.066 228 M CA 1.856 57.131 55.300 -0.042 0.000 1.107 228 M CB -0.458 32.144 32.600 0.003 0.000 1.356 228 M HN 0.007 nan 8.290 nan 0.000 0.406 229 K N -0.916 119.470 120.400 -0.023 0.000 2.057 229 K HA -0.223 4.094 4.320 -0.004 0.000 0.207 229 K C 1.686 178.279 176.600 -0.011 0.000 1.049 229 K CA 1.599 57.872 56.287 -0.023 0.000 0.931 229 K CB -0.311 32.192 32.500 0.006 0.000 0.714 229 K HN 0.412 nan 8.250 nan 0.000 0.440 230 W N 1.736 122.931 121.300 -0.176 0.000 2.363 230 W HA -0.136 4.522 4.660 -0.004 0.000 0.296 230 W C 1.196 177.562 176.519 -0.254 0.000 1.212 230 W CA 1.190 58.415 57.345 -0.199 0.000 1.260 230 W CB -0.162 29.172 29.460 -0.210 0.000 1.131 230 W HN -0.062 nan 8.180 nan 0.000 0.530 231 L N 0.537 121.480 121.223 -0.466 0.000 2.456 231 L HA 0.107 4.445 4.340 -0.004 0.000 0.224 231 L C 2.022 178.666 176.870 -0.377 0.000 1.148 231 L CA 1.103 55.596 54.840 -0.578 0.000 0.825 231 L CB -1.049 40.714 42.059 -0.493 0.000 0.937 231 L HN 0.338 nan 8.230 nan 0.000 0.450 232 G N 0.188 108.832 108.800 -0.261 0.000 2.163 232 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.213 232 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.213 232 G C 0.146 174.978 174.900 -0.113 0.000 0.991 232 G CA -0.417 44.580 45.100 -0.173 0.000 0.653 232 G HN 0.224 nan 8.290 nan 0.000 0.518 233 I N 1.519 122.024 120.570 -0.108 0.000 2.472 233 I HA 0.561 4.728 4.170 -0.004 0.000 0.290 233 I C 0.469 176.546 176.117 -0.067 0.000 1.016 233 I CA -0.353 60.912 61.300 -0.057 0.000 1.348 233 I CB 1.707 39.685 38.000 -0.036 0.000 1.417 233 I HN 0.072 nan 8.210 nan 0.000 0.521 234 S N 5.382 121.045 115.700 -0.062 0.000 2.568 234 S HA 0.695 5.162 4.470 -0.004 0.000 0.293 234 S C -0.416 174.048 174.600 -0.227 0.000 1.089 234 S CA -0.671 57.459 58.200 -0.118 0.000 0.945 234 S CB 2.021 65.173 63.200 -0.080 0.000 1.077 234 S HN 0.517 nan 8.310 nan 0.000 0.485 235 I N -0.681 119.670 120.570 -0.366 0.000 2.982 235 I HA 0.722 4.889 4.170 -0.004 0.000 0.312 235 I C -2.846 173.031 176.117 -0.401 0.000 1.041 235 I CA -3.041 57.881 61.300 -0.630 0.000 1.053 235 I CB 0.641 38.137 38.000 -0.840 0.000 1.248 235 I HN 0.287 nan 8.210 nan 0.000 0.471 236 P HA 0.171 nan 4.420 nan 0.000 0.268 236 P C 0.245 177.304 177.300 -0.400 0.000 1.205 236 P CA -0.269 62.614 63.100 -0.362 0.000 0.771 236 P CB 0.723 32.120 31.700 -0.507 0.000 0.858 237 R N 3.424 123.826 120.500 -0.164 0.000 2.119 237 R HA -0.168 4.169 4.340 -0.004 0.000 0.246 237 R C 1.887 178.154 176.300 -0.054 0.000 1.146 237 R CA 2.109 58.159 56.100 -0.084 0.000 0.962 237 R CB -0.428 29.880 30.300 0.013 0.000 0.863 237 R HN 0.725 nan 8.270 nan 0.000 0.442 238 W N 0.062 121.353 121.300 -0.014 0.000 2.374 238 W HA -0.166 4.492 4.660 -0.005 0.000 0.288 238 W C 1.375 177.887 176.519 -0.012 0.000 1.218 238 W CA 0.051 57.391 57.345 -0.008 0.000 1.245 238 W CB -0.883 28.578 29.460 0.001 0.000 1.126 238 W HN 0.142 nan 8.180 nan 0.000 0.545 239 L N 1.719 122.477 121.223 -0.775 0.000 2.044 239 L HA -0.108 4.229 4.340 -0.004 0.000 0.205 239 L C 2.752 179.428 176.870 -0.323 0.000 1.075 239 L CA 2.492 56.883 54.840 -0.748 0.000 0.747 239 L CB -1.218 40.183 42.059 -1.096 0.000 0.903 239 L HN 0.056 nan 8.230 nan 0.000 0.435 240 E N -1.085 118.939 120.200 -0.293 0.000 2.150 240 E HA -0.220 4.127 4.350 -0.004 0.000 0.193 240 E C 1.774 178.322 176.600 -0.085 0.000 0.985 240 E CA 0.901 57.197 56.400 -0.174 0.000 0.814 240 E CB 0.070 29.674 29.700 -0.160 0.000 0.752 240 E HN 0.487 nan 8.360 nan 0.000 0.466 241 N N 1.199 119.872 118.700 -0.045 0.000 2.120 241 N HA -0.141 4.596 4.740 -0.004 0.000 0.188 241 N C 1.224 176.747 175.510 0.023 0.000 1.024 241 N CA 1.384 54.441 53.050 0.011 0.000 0.852 241 N CB -0.303 38.220 38.487 0.060 0.000 1.003 241 N HN 0.215 nan 8.380 nan 0.000 0.424 242 D N 0.305 120.729 120.400 0.039 0.000 2.144 242 D HA -0.103 4.535 4.640 -0.004 0.000 0.199 242 D C 2.004 178.312 176.300 0.014 0.000 0.984 242 D CA 0.325 54.354 54.000 0.049 0.000 0.834 242 D CB -0.294 40.561 40.800 0.092 0.000 0.955 242 D HN 0.144 nan 8.370 nan 0.000 0.465 243 L N 0.302 121.515 121.223 -0.017 0.000 2.005 243 L HA -0.111 4.226 4.340 -0.004 0.000 0.207 243 L C 1.919 178.779 176.870 -0.016 0.000 1.072 243 L CA 1.492 56.317 54.840 -0.025 0.000 0.744 243 L CB -0.435 41.591 42.059 -0.054 0.000 0.895 243 L HN -0.092 nan 8.230 nan 0.000 0.433 244 M N -0.483 119.105 119.600 -0.019 0.000 2.446 244 M HA -0.102 4.376 4.480 -0.004 0.000 0.263 244 M C 1.086 177.385 176.300 -0.002 0.000 1.066 244 M CA 0.938 56.231 55.300 -0.012 0.000 1.087 244 M CB -1.332 31.260 32.600 -0.014 0.000 1.406 244 M HN 0.366 nan 8.290 nan 0.000 0.459 245 N N -0.397 118.306 118.700 0.005 0.000 2.320 245 N HA 0.086 4.824 4.740 -0.004 0.000 0.237 245 N C -0.225 175.292 175.510 0.011 0.000 1.129 245 N CA 0.048 53.105 53.050 0.011 0.000 0.854 245 N CB 0.159 38.658 38.487 0.020 0.000 1.083 245 N HN 0.325 nan 8.380 nan 0.000 0.504 246 C N 1.367 120.671 119.300 0.006 0.000 4.167 246 C HA -0.153 4.304 4.460 -0.004 0.000 0.302 246 C C 0.443 175.440 174.990 0.011 0.000 1.384 246 C CA 0.411 59.433 59.018 0.006 0.000 2.041 246 C CB -2.580 25.163 27.740 0.005 0.000 1.303 246 C HN 0.441 nan 8.230 nan 0.000 0.718 247 E N -0.152 120.058 120.200 0.015 0.000 2.212 247 E HA 0.412 4.759 4.350 -0.004 0.000 0.270 247 E C -0.203 176.408 176.600 0.019 0.000 0.956 247 E CA -0.653 55.760 56.400 0.022 0.000 0.825 247 E CB 1.075 30.797 29.700 0.036 0.000 1.167 247 E HN 0.423 nan 8.360 nan 0.000 0.400 248 D N 2.180 122.594 120.400 0.023 0.000 2.338 248 D HA 0.051 4.688 4.640 -0.004 0.000 0.255 248 D C 0.575 176.893 176.300 0.030 0.000 1.237 248 D CA -0.040 53.973 54.000 0.022 0.000 0.883 248 D CB 0.319 41.133 40.800 0.023 0.000 1.087 248 D HN 0.477 nan 8.370 nan 0.000 0.485 249 I N 1.563 122.144 120.570 0.019 0.000 3.956 249 I HA 0.150 4.317 4.170 -0.004 0.000 0.333 249 I C 1.414 177.549 176.117 0.030 0.000 1.302 249 I CA -0.450 60.863 61.300 0.021 0.000 1.122 249 I CB 0.081 38.067 38.000 -0.024 0.000 1.013 249 I HN 0.322 nan 8.210 nan 0.000 0.405 250 L N 2.141 123.382 121.223 0.031 0.000 1.990 250 L HA -0.223 4.115 4.340 -0.004 0.000 0.213 250 L C 2.188 179.092 176.870 0.057 0.000 1.072 250 L CA 2.025 56.889 54.840 0.041 0.000 0.755 250 L CB -1.213 40.868 42.059 0.036 0.000 0.889 250 L HN 0.366 nan 8.230 nan 0.000 0.432 251 N N -0.496 118.238 118.700 0.058 0.000 2.142 251 N HA -0.191 4.547 4.740 -0.004 0.000 0.186 251 N C 1.789 177.351 175.510 0.088 0.000 1.023 251 N CA 1.463 54.553 53.050 0.066 0.000 0.852 251 N CB -0.005 38.517 38.487 0.059 0.000 0.998 251 N HN 0.456 nan 8.380 nan 0.000 0.424 252 K N 0.695 121.156 120.400 0.101 0.000 2.063 252 K HA -0.122 4.196 4.320 -0.004 0.000 0.208 252 K C 2.322 179.014 176.600 0.153 0.000 1.048 252 K CA 1.686 58.062 56.287 0.149 0.000 0.928 252 K CB -0.204 32.402 32.500 0.176 0.000 0.713 252 K HN 0.170 nan 8.250 nan 0.000 0.442 253 S N 0.502 116.270 115.700 0.114 0.000 2.383 253 S HA -0.105 4.362 4.470 -0.004 0.000 0.227 253 S C 2.118 176.810 174.600 0.152 0.000 1.026 253 S CA 1.176 59.473 58.200 0.162 0.000 0.981 253 S CB -0.437 62.847 63.200 0.140 0.000 0.818 253 S HN 0.045 nan 8.310 nan 0.000 0.472 254 V N 1.732 121.710 119.914 0.106 0.000 2.244 254 V HA -0.118 3.999 4.120 -0.004 0.000 0.244 254 V C 3.012 179.152 176.094 0.078 0.000 1.042 254 V CA 1.994 64.340 62.300 0.077 0.000 1.006 254 V CB -1.310 30.552 31.823 0.065 0.000 0.641 254 V HN 0.705 nan 8.190 nan 0.000 0.446 255 S N -0.054 115.702 115.700 0.093 0.000 2.380 255 S HA -0.264 4.204 4.470 -0.004 0.000 0.229 255 S C 1.995 176.663 174.600 0.113 0.000 1.043 255 S CA 2.399 60.657 58.200 0.097 0.000 1.038 255 S CB -0.459 62.806 63.200 0.107 0.000 0.872 255 S HN 0.422 nan 8.310 nan 0.000 0.456 256 L N 1.468 122.782 121.223 0.152 0.000 2.027 256 L HA 0.045 4.382 4.340 -0.004 0.000 0.206 256 L C 2.425 179.345 176.870 0.083 0.000 1.074 256 L CA 2.382 57.327 54.840 0.174 0.000 0.745 256 L CB -1.308 40.917 42.059 0.277 0.000 0.898 256 L HN 0.268 nan 8.230 nan 0.000 0.433 257 S N -0.417 115.297 115.700 0.023 0.000 2.370 257 S HA -0.257 4.210 4.470 -0.004 0.000 0.226 257 S C 2.018 176.633 174.600 0.025 0.000 1.033 257 S CA 1.792 59.953 58.200 -0.066 0.000 1.011 257 S CB -0.295 62.842 63.200 -0.106 0.000 0.852 257 S HN 0.420 nan 8.310 nan 0.000 0.457 258 K N 0.908 121.342 120.400 0.057 0.000 2.026 258 K HA -0.044 4.273 4.320 -0.004 0.000 0.208 258 K C 2.493 179.163 176.600 0.116 0.000 1.048 258 K CA 1.333 57.679 56.287 0.099 0.000 0.929 258 K CB -0.373 32.175 32.500 0.081 0.000 0.713 258 K HN 0.245 nan 8.250 nan 0.000 0.439 259 S N 0.358 116.108 115.700 0.084 0.000 2.370 259 S HA -0.137 4.331 4.470 -0.004 0.000 0.226 259 S C 1.881 176.507 174.600 0.043 0.000 1.033 259 S CA 1.354 59.592 58.200 0.064 0.000 1.011 259 S CB -0.290 62.950 63.200 0.067 0.000 0.852 259 S HN 0.300 nan 8.310 nan 0.000 0.457 260 I N 0.090 120.684 120.570 0.040 0.000 2.179 260 I HA -0.122 4.046 4.170 -0.004 0.000 0.242 260 I C 2.160 178.261 176.117 -0.026 0.000 1.088 260 I CA 1.519 62.813 61.300 -0.010 0.000 1.357 260 I CB -0.413 37.567 38.000 -0.034 0.000 1.051 260 I HN 0.345 nan 8.210 nan 0.000 0.409 261 F N 1.931 121.825 119.950 -0.094 0.000 2.146 261 F HA -0.185 4.340 4.527 -0.004 0.000 0.298 261 F C 2.386 178.160 175.800 -0.042 0.000 1.096 261 F CA 1.493 59.443 58.000 -0.083 0.000 1.275 261 F CB -0.433 38.548 39.000 -0.031 0.000 1.008 261 F HN 0.053 nan 8.300 nan 0.000 0.480 262 N N 0.874 119.568 118.700 -0.009 0.000 2.094 262 N HA -0.221 4.516 4.740 -0.004 0.000 0.191 262 N C 1.768 177.196 175.510 -0.138 0.000 1.023 262 N CA 1.969 54.971 53.050 -0.079 0.000 0.857 262 N CB -0.468 38.029 38.487 0.016 0.000 1.013 262 N HN 0.520 nan 8.380 nan 0.000 0.426 263 E N 0.550 120.686 120.200 -0.106 0.000 2.077 263 E HA -0.080 4.267 4.350 -0.004 0.000 0.193 263 E C 2.166 178.687 176.600 -0.132 0.000 0.989 263 E CA 0.595 56.940 56.400 -0.091 0.000 0.800 263 E CB -0.107 29.551 29.700 -0.071 0.000 0.746 263 E HN 0.316 nan 8.360 nan 0.000 0.452 264 L N 0.389 121.459 121.223 -0.254 0.000 2.093 264 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 264 L C 2.654 179.382 176.870 -0.236 0.000 1.085 264 L CA 0.824 55.489 54.840 -0.292 0.000 0.755 264 L CB -0.300 41.444 42.059 -0.524 0.000 0.904 264 L HN 0.241 nan 8.230 nan 0.000 0.435 265 M N 0.292 119.636 119.600 -0.427 0.000 2.086 265 M HA -0.238 4.240 4.480 -0.004 0.000 0.261 265 M C 2.651 178.872 176.300 -0.131 0.000 1.067 265 M CA 2.402 57.501 55.300 -0.335 0.000 1.116 265 M CB -0.225 32.124 32.600 -0.419 0.000 1.348 265 M HN 0.338 nan 8.290 nan 0.000 0.407 266 E N 0.130 120.271 120.200 -0.099 0.000 2.058 266 E HA -0.301 4.046 4.350 -0.004 0.000 0.194 266 E C 1.643 178.235 176.600 -0.013 0.000 0.997 266 E CA 1.949 58.322 56.400 -0.045 0.000 0.801 266 E CB -1.659 28.026 29.700 -0.026 0.000 0.746 266 E HN 0.699 nan 8.360 nan 0.000 0.450 267 F N 0.356 120.229 119.950 -0.128 0.000 2.126 267 F HA -0.194 4.331 4.527 -0.004 0.000 0.299 267 F C 2.530 178.249 175.800 -0.134 0.000 1.096 267 F CA 1.929 59.854 58.000 -0.125 0.000 1.255 267 F CB -0.443 38.486 39.000 -0.118 0.000 0.997 267 F HN 0.336 nan 8.300 nan 0.000 0.479 268 C N -0.270 119.064 119.300 0.057 0.000 2.466 268 C HA -0.083 4.374 4.460 -0.004 0.000 0.278 268 C C 2.625 177.561 174.990 -0.090 0.000 1.288 268 C CA 0.661 59.682 59.018 0.006 0.000 1.722 268 C CB -1.293 26.505 27.740 0.098 0.000 2.017 268 C HN 0.607 nan 8.230 nan 0.000 0.488 269 L N 2.304 123.480 121.223 -0.077 0.000 2.042 269 L HA -0.065 4.272 4.340 -0.004 0.000 0.210 269 L C 2.595 179.390 176.870 -0.125 0.000 1.076 269 L CA 2.856 57.650 54.840 -0.076 0.000 0.749 269 L CB -1.239 40.786 42.059 -0.057 0.000 0.893 269 L HN 0.479 nan 8.230 nan 0.000 0.432 270 E N -0.148 119.938 120.200 -0.190 0.000 2.077 270 E HA -0.256 4.091 4.350 -0.004 0.000 0.193 270 E C 2.195 178.619 176.600 -0.293 0.000 0.989 270 E CA 1.905 58.166 56.400 -0.231 0.000 0.800 270 E CB -0.721 28.811 29.700 -0.279 0.000 0.746 270 E HN 0.675 nan 8.360 nan 0.000 0.452 271 K N -1.580 118.558 120.400 -0.437 0.000 2.404 271 K HA 0.282 4.599 4.320 -0.004 0.000 0.194 271 K C 1.112 177.591 176.600 -0.202 0.000 1.023 271 K CA 0.358 56.327 56.287 -0.531 0.000 1.094 271 K CB 0.600 32.424 32.500 -1.126 0.000 0.841 271 K HN 0.483 nan 8.250 nan 0.000 0.523 272 G N 2.342 111.072 108.800 -0.117 0.000 2.198 272 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.257 272 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.257 272 G C 0.004 174.928 174.900 0.040 0.000 1.042 272 G CA -0.150 44.941 45.100 -0.015 0.000 0.791 272 G HN 0.243 nan 8.290 nan 0.000 0.502 273 I N 2.035 122.627 120.570 0.037 0.000 2.371 273 I HA 0.265 4.433 4.170 -0.004 0.000 0.290 273 I C -1.556 174.645 176.117 0.141 0.000 1.028 273 I CA -2.271 59.107 61.300 0.130 0.000 1.345 273 I CB 1.250 39.355 38.000 0.174 0.000 1.407 273 I HN -0.065 nan 8.210 nan 0.000 0.501 274 P HA 0.250 nan 4.420 nan 0.000 0.276 274 P C -0.738 176.670 177.300 0.181 0.000 1.243 274 P CA 0.059 63.249 63.100 0.149 0.000 0.768 274 P CB 1.378 33.163 31.700 0.142 0.000 0.856 275 I N 2.222 122.898 120.570 0.177 0.000 2.608 275 I HA 0.738 4.906 4.170 -0.004 0.000 0.295 275 I C -0.257 176.015 176.117 0.259 0.000 1.049 275 I CA -0.576 60.871 61.300 0.245 0.000 1.063 275 I CB 2.232 40.372 38.000 0.234 0.000 1.248 275 I HN 0.460 nan 8.210 nan 0.000 0.424 276 G N 4.764 113.750 108.800 0.311 0.000 2.798 276 G HA2 0.613 4.571 3.960 -0.004 0.000 0.286 276 G HA3 0.613 4.571 3.960 -0.004 0.000 0.286 276 G C -2.103 173.008 174.900 0.352 0.000 1.389 276 G CA -0.487 44.780 45.100 0.278 0.000 0.894 276 G HN 0.684 nan 8.290 nan 0.000 0.488 277 C N 0.143 119.528 119.300 0.142 0.000 2.609 277 C HA 0.781 5.238 4.460 -0.004 0.000 0.313 277 C C -0.773 174.197 174.990 -0.034 0.000 1.175 277 C CA -0.955 58.037 59.018 -0.043 0.000 1.434 277 C CB 0.970 28.401 27.740 -0.516 0.000 2.005 277 C HN 0.785 nan 8.230 nan 0.000 0.471 278 N N 3.921 122.616 118.700 -0.008 0.000 2.443 278 N HA 0.645 5.383 4.740 -0.004 0.000 0.269 278 N C -1.312 174.193 175.510 -0.008 0.000 0.985 278 N CA -0.357 52.699 53.050 0.011 0.000 0.921 278 N CB 0.722 39.243 38.487 0.057 0.000 1.195 278 N HN 0.523 nan 8.380 nan 0.000 0.492 279 I N 1.993 122.566 120.570 0.005 0.000 2.297 279 I HA 0.233 4.401 4.170 -0.004 0.000 0.291 279 I C 0.568 176.624 176.117 -0.102 0.000 1.033 279 I CA -0.406 60.897 61.300 0.006 0.000 1.253 279 I CB 1.008 39.078 38.000 0.116 0.000 1.396 279 I HN 0.508 nan 8.210 nan 0.000 0.476 280 E N 4.789 124.937 120.200 -0.087 0.000 2.174 280 E HA 0.369 4.717 4.350 -0.004 0.000 0.282 280 E C -0.695 175.814 176.600 -0.152 0.000 0.992 280 E CA -0.409 55.915 56.400 -0.127 0.000 0.803 280 E CB 1.022 30.711 29.700 -0.019 0.000 1.090 280 E HN 0.523 nan 8.360 nan 0.000 0.396 281 S N 3.638 119.177 115.700 -0.268 0.000 2.438 281 S HA 0.243 4.710 4.470 -0.004 0.000 0.293 281 S C -0.181 174.394 174.600 -0.040 0.000 1.141 281 S CA -0.630 57.509 58.200 -0.102 0.000 1.080 281 S CB 1.452 64.623 63.200 -0.049 0.000 0.978 281 S HN 0.458 nan 8.310 nan 0.000 0.479 282 V N 4.373 124.291 119.914 0.007 0.000 3.330 282 V HA 0.404 4.522 4.120 -0.004 0.000 0.309 282 V C 0.195 176.277 176.094 -0.020 0.000 1.481 282 V CA 0.270 62.594 62.300 0.039 0.000 1.068 282 V CB 0.452 32.346 31.823 0.119 0.000 0.935 282 V HN 0.798 nan 8.190 nan 0.000 0.453 283 S N -0.671 115.017 115.700 -0.020 0.000 2.503 283 S HA 0.405 4.873 4.470 -0.004 0.000 0.301 283 S C 0.934 175.503 174.600 -0.052 0.000 1.087 283 S CA 0.091 58.263 58.200 -0.046 0.000 1.042 283 S CB 1.941 65.140 63.200 -0.002 0.000 1.043 283 S HN 0.517 nan 8.310 nan 0.000 0.489 284 V N 2.392 122.254 119.914 -0.086 0.000 3.306 284 V HA 0.343 4.461 4.120 -0.004 0.000 0.264 284 V C 0.768 176.838 176.094 -0.040 0.000 1.149 284 V CA 0.335 62.592 62.300 -0.071 0.000 1.143 284 V CB -0.919 30.843 31.823 -0.101 0.000 0.767 284 V HN 0.712 nan 8.190 nan 0.000 0.476 285 R N 1.323 121.806 120.500 -0.028 0.000 2.347 285 R HA 0.224 4.561 4.340 -0.004 0.000 0.304 285 R C 1.339 177.641 176.300 0.002 0.000 1.072 285 R CA 0.033 56.125 56.100 -0.014 0.000 0.980 285 R CB 0.940 31.234 30.300 -0.011 0.000 0.986 285 R HN 0.377 nan 8.270 nan 0.000 0.448 286 K N 2.509 122.910 120.400 0.001 0.000 2.160 286 K HA -0.172 4.145 4.320 -0.004 0.000 0.206 286 K C 1.680 178.294 176.600 0.022 0.000 1.047 286 K CA 1.385 57.679 56.287 0.012 0.000 0.930 286 K CB 0.049 32.551 32.500 0.004 0.000 0.720 286 K HN 0.457 nan 8.250 nan 0.000 0.450 287 V N 1.170 121.094 119.914 0.018 0.000 2.427 287 V HA -0.187 3.930 4.120 -0.004 0.000 0.248 287 V C 1.578 177.692 176.094 0.033 0.000 1.051 287 V CA 1.899 64.213 62.300 0.023 0.000 1.048 287 V CB -0.190 31.643 31.823 0.017 0.000 0.666 287 V HN 0.403 nan 8.190 nan 0.000 0.456 288 E N -0.180 120.040 120.200 0.033 0.000 2.107 288 E HA -0.127 4.221 4.350 -0.004 0.000 0.191 288 E C 2.120 178.759 176.600 0.065 0.000 0.982 288 E CA 1.509 57.935 56.400 0.044 0.000 0.809 288 E CB -0.140 29.580 29.700 0.033 0.000 0.756 288 E HN 0.626 nan 8.360 nan 0.000 0.459 289 I N 1.413 122.024 120.570 0.069 0.000 2.252 289 I HA -0.243 3.924 4.170 -0.004 0.000 0.245 289 I C 2.221 178.405 176.117 0.111 0.000 1.102 289 I CA 1.230 62.596 61.300 0.110 0.000 1.385 289 I CB -0.170 37.895 38.000 0.108 0.000 1.064 289 I HN 0.064 nan 8.210 nan 0.000 0.414 290 E N 0.940 121.183 120.200 0.071 0.000 2.072 290 E HA -0.188 4.159 4.350 -0.004 0.000 0.191 290 E C 2.391 179.025 176.600 0.056 0.000 0.985 290 E CA 1.154 57.587 56.400 0.054 0.000 0.801 290 E CB -0.201 29.520 29.700 0.035 0.000 0.750 290 E HN 0.499 nan 8.360 nan 0.000 0.452 291 A N 1.084 123.940 122.820 0.059 0.000 1.917 291 A HA -0.247 4.070 4.320 -0.004 0.000 0.219 291 A C 2.341 179.973 177.584 0.080 0.000 1.182 291 A CA 1.945 54.018 52.037 0.060 0.000 0.633 291 A CB -0.538 18.496 19.000 0.057 0.000 0.819 291 A HN 0.134 nan 8.150 nan 0.000 0.448 292 S N -0.187 115.583 115.700 0.116 0.000 2.355 292 S HA -0.100 4.368 4.470 -0.004 0.000 0.222 292 S C 1.833 176.562 174.600 0.215 0.000 1.031 292 S CA 1.296 59.606 58.200 0.184 0.000 0.993 292 S CB -0.373 62.977 63.200 0.250 0.000 0.859 292 S HN 0.472 nan 8.310 nan 0.000 0.453 293 I N 2.375 123.030 120.570 0.142 0.000 2.118 293 I HA -0.224 3.944 4.170 -0.004 0.000 0.241 293 I C 2.760 178.871 176.117 -0.009 0.000 1.070 293 I CA 1.502 62.788 61.300 -0.023 0.000 1.327 293 I CB -1.898 36.069 38.000 -0.055 0.000 1.034 293 I HN 0.236 nan 8.210 nan 0.000 0.405 294 A N 0.736 123.568 122.820 0.019 0.000 1.892 294 A HA -0.242 4.076 4.320 -0.004 0.000 0.218 294 A C 2.352 179.949 177.584 0.021 0.000 1.188 294 A CA 1.908 53.954 52.037 0.016 0.000 0.631 294 A CB -1.069 17.946 19.000 0.025 0.000 0.822 294 A HN 0.405 nan 8.150 nan 0.000 0.447 295 L N -0.230 121.016 121.223 0.039 0.000 2.042 295 L HA -0.094 4.243 4.340 -0.004 0.000 0.210 295 L C 2.678 179.558 176.870 0.018 0.000 1.076 295 L CA 2.232 57.092 54.840 0.032 0.000 0.749 295 L CB -0.959 41.125 42.059 0.041 0.000 0.893 295 L HN 0.377 nan 8.230 nan 0.000 0.432 296 A N -0.418 122.425 122.820 0.038 0.000 1.873 296 A HA -0.296 4.022 4.320 -0.004 0.000 0.218 296 A C 2.359 179.935 177.584 -0.013 0.000 1.193 296 A CA 2.320 54.370 52.037 0.021 0.000 0.629 296 A CB -0.623 18.384 19.000 0.011 0.000 0.826 296 A HN 0.523 nan 8.150 nan 0.000 0.447 297 K N -0.612 119.776 120.400 -0.021 0.000 2.063 297 K HA -0.165 4.153 4.320 -0.004 0.000 0.208 297 K C 1.694 178.294 176.600 -0.000 0.000 1.048 297 K CA 1.534 57.811 56.287 -0.017 0.000 0.928 297 K CB -0.269 32.219 32.500 -0.020 0.000 0.713 297 K HN 0.415 nan 8.250 nan 0.000 0.442 298 D N 0.725 121.129 120.400 0.007 0.000 2.104 298 D HA -0.150 4.487 4.640 -0.004 0.000 0.194 298 D C 1.797 178.112 176.300 0.025 0.000 0.994 298 D CA 0.950 54.961 54.000 0.019 0.000 0.830 298 D CB -0.082 40.733 40.800 0.024 0.000 0.959 298 D HN 0.049 nan 8.370 nan 0.000 0.452 299 I N 0.691 121.262 120.570 0.002 0.000 2.315 299 I HA -0.202 3.966 4.170 -0.004 0.000 0.248 299 I C 2.212 178.346 176.117 0.028 0.000 1.117 299 I CA 0.900 62.194 61.300 -0.009 0.000 1.404 299 I CB -0.761 37.154 38.000 -0.142 0.000 1.071 299 I HN -0.020 nan 8.210 nan 0.000 0.419 300 K N 0.955 121.362 120.400 0.012 0.000 2.032 300 K HA -0.226 4.091 4.320 -0.004 0.000 0.209 300 K C 2.550 179.172 176.600 0.037 0.000 1.048 300 K CA 2.365 58.665 56.287 0.022 0.000 0.927 300 K CB -1.218 31.285 32.500 0.005 0.000 0.712 300 K HN 0.389 nan 8.250 nan 0.000 0.441 301 Y N 0.707 121.026 120.300 0.032 0.000 2.128 301 Y HA -0.109 4.439 4.550 -0.004 0.000 0.284 301 Y C 2.486 178.417 175.900 0.051 0.000 1.154 301 Y CA 2.264 60.385 58.100 0.035 0.000 1.149 301 Y CB -0.909 37.569 38.460 0.029 0.000 0.976 301 Y HN 0.134 nan 8.280 nan 0.000 0.505 302 I N 0.561 121.173 120.570 0.071 0.000 2.264 302 I HA -0.225 3.942 4.170 -0.004 0.000 0.248 302 I C 1.529 177.712 176.117 0.110 0.000 1.111 302 I CA 1.810 63.169 61.300 0.098 0.000 1.382 302 I CB -0.205 37.883 38.000 0.147 0.000 1.060 302 I HN 0.729 nan 8.210 nan 0.000 0.418 303 M N 0.000 119.674 119.600 0.123 0.000 2.572 303 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 303 M CA 0.000 55.375 55.300 0.125 0.000 0.988 303 M CB 0.000 32.720 32.600 0.200 0.000 1.302 303 M HN 0.000 nan 8.290 nan 0.000 0.411