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 1aob_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.417 176.300 0.194 0.000 1.140 1 M CA 0.000 55.414 55.300 0.191 0.000 0.988 1 M CB 0.000 32.738 32.600 0.230 0.000 1.302 2 K N 1.151 121.636 120.400 0.140 0.000 2.044 2 K HA -0.232 4.085 4.320 -0.005 0.000 0.210 2 K C 1.148 177.795 176.600 0.079 0.000 1.049 2 K CA 2.519 58.860 56.287 0.091 0.000 0.927 2 K CB 0.215 32.754 32.500 0.065 0.000 0.713 2 K HN 0.638 nan 8.250 nan 0.000 0.443 3 Q N -0.936 118.920 119.800 0.093 0.000 2.119 3 Q HA -0.156 4.181 4.340 -0.005 0.000 0.201 3 Q C 1.807 177.876 176.000 0.116 0.000 0.972 3 Q CA 1.579 57.408 55.803 0.044 0.000 0.847 3 Q CB -0.376 28.285 28.738 -0.127 0.000 0.903 3 Q HN 0.450 nan 8.270 nan 0.000 0.433 4 Y N 0.595 120.927 120.300 0.054 0.000 2.220 4 Y HA -0.058 4.488 4.550 -0.007 0.000 0.291 4 Y C 1.521 177.401 175.900 -0.033 0.000 1.129 4 Y CA 1.100 59.197 58.100 -0.004 0.000 1.161 4 Y CB -0.036 38.425 38.460 0.002 0.000 0.997 4 Y HN 0.012 nan 8.280 nan 0.000 0.522 5 L N -0.007 121.179 121.223 -0.060 0.000 2.141 5 L HA -0.181 4.156 4.340 -0.005 0.000 0.209 5 L C 2.262 179.053 176.870 -0.132 0.000 1.094 5 L CA 1.591 56.342 54.840 -0.150 0.000 0.763 5 L CB -0.549 41.496 42.059 -0.023 0.000 0.908 5 L HN 0.246 nan 8.230 nan 0.000 0.437 6 E N 0.064 120.224 120.200 -0.066 0.000 2.110 6 E HA -0.248 4.099 4.350 -0.005 0.000 0.193 6 E C 2.080 178.630 176.600 -0.084 0.000 0.988 6 E CA 1.051 57.423 56.400 -0.047 0.000 0.804 6 E CB -0.084 29.615 29.700 -0.001 0.000 0.745 6 E HN 0.268 nan 8.360 nan 0.000 0.458 7 L N 0.453 121.588 121.223 -0.146 0.000 2.072 7 L HA -0.103 4.234 4.340 -0.005 0.000 0.205 7 L C 2.098 178.797 176.870 -0.285 0.000 1.079 7 L CA 1.588 56.258 54.840 -0.283 0.000 0.752 7 L CB -0.294 41.538 42.059 -0.377 0.000 0.906 7 L HN 0.124 nan 8.230 nan 0.000 0.436 8 M N -1.145 118.250 119.600 -0.342 0.000 2.082 8 M HA -0.254 4.223 4.480 -0.005 0.000 0.258 8 M C 2.299 178.488 176.300 -0.184 0.000 1.069 8 M CA 1.722 56.846 55.300 -0.292 0.000 1.102 8 M CB -0.530 31.869 32.600 -0.335 0.000 1.336 8 M HN 0.366 nan 8.290 nan 0.000 0.404 9 Q N 0.403 120.112 119.800 -0.151 0.000 2.096 9 Q HA -0.200 4.137 4.340 -0.005 0.000 0.204 9 Q C 1.891 177.847 176.000 -0.073 0.000 0.982 9 Q CA 1.633 57.380 55.803 -0.094 0.000 0.850 9 Q CB -0.389 28.311 28.738 -0.063 0.000 0.901 9 Q HN 0.489 nan 8.270 nan 0.000 0.422 10 K N -0.126 120.225 120.400 -0.081 0.000 2.147 10 K HA -0.090 4.227 4.320 -0.005 0.000 0.205 10 K C 1.937 178.505 176.600 -0.054 0.000 1.049 10 K CA 1.006 57.261 56.287 -0.053 0.000 0.936 10 K CB 0.222 32.692 32.500 -0.050 0.000 0.722 10 K HN 0.021 nan 8.250 nan 0.000 0.446 11 V N 1.471 121.334 119.914 -0.084 0.000 2.453 11 V HA -0.204 3.913 4.120 -0.005 0.000 0.247 11 V C 2.251 178.320 176.094 -0.041 0.000 1.048 11 V CA 1.256 63.522 62.300 -0.057 0.000 1.049 11 V CB -0.312 31.468 31.823 -0.070 0.000 0.672 11 V HN 0.295 nan 8.190 nan 0.000 0.457 12 L N -0.006 121.182 121.223 -0.057 0.000 1.994 12 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 12 L C 2.406 179.269 176.870 -0.012 0.000 1.071 12 L CA 1.726 56.541 54.840 -0.040 0.000 0.745 12 L CB -0.698 41.322 42.059 -0.065 0.000 0.892 12 L HN 0.345 nan 8.230 nan 0.000 0.431 13 D N -0.393 120.000 120.400 -0.010 0.000 2.183 13 D HA -0.141 4.496 4.640 -0.005 0.000 0.203 13 D C 1.813 178.116 176.300 0.005 0.000 0.969 13 D CA 1.162 55.163 54.000 0.002 0.000 0.842 13 D CB 0.089 40.891 40.800 0.002 0.000 0.957 13 D HN 0.446 nan 8.370 nan 0.000 0.484 14 E N -0.058 120.144 120.200 0.003 0.000 2.465 14 E HA 0.193 4.540 4.350 -0.005 0.000 0.209 14 E C 1.051 177.660 176.600 0.015 0.000 0.951 14 E CA -0.204 56.203 56.400 0.012 0.000 0.997 14 E CB 0.868 30.579 29.700 0.019 0.000 1.025 14 E HN 0.024 nan 8.360 nan 0.000 0.500 15 G N 1.344 110.150 108.800 0.009 0.000 2.432 15 G HA2 0.100 4.057 3.960 -0.005 0.000 0.239 15 G HA3 0.100 4.057 3.960 -0.005 0.000 0.239 15 G C -0.039 174.866 174.900 0.009 0.000 1.291 15 G CA -0.025 45.083 45.100 0.013 0.000 0.863 15 G HN -0.104 nan 8.290 nan 0.000 0.560 16 T N 1.900 116.461 114.554 0.010 0.000 2.922 16 T HA 0.232 4.579 4.350 -0.005 0.000 0.285 16 T C 0.495 175.188 174.700 -0.012 0.000 1.005 16 T CA -0.200 61.901 62.100 0.001 0.000 1.061 16 T CB 1.117 69.986 68.868 0.002 0.000 1.007 16 T HN 0.517 nan 8.240 nan 0.000 0.502 17 Q N 2.212 122.003 119.800 -0.015 0.000 2.300 17 Q HA 0.217 4.554 4.340 -0.005 0.000 0.262 17 Q C -0.209 175.771 176.000 -0.033 0.000 1.109 17 Q CA 0.446 56.234 55.803 -0.024 0.000 0.905 17 Q CB 0.427 29.155 28.738 -0.017 0.000 1.280 17 Q HN 0.332 nan 8.270 nan 0.000 0.426 18 K N 2.619 122.988 120.400 -0.052 0.000 2.378 18 K HA 0.355 4.672 4.320 -0.005 0.000 0.252 18 K C -1.053 175.498 176.600 -0.082 0.000 0.931 18 K CA -0.723 55.526 56.287 -0.063 0.000 0.794 18 K CB 1.209 33.667 32.500 -0.070 0.000 1.181 18 K HN 0.372 nan 8.250 nan 0.000 0.425 19 N N 1.371 120.035 118.700 -0.061 0.000 2.489 19 N HA 0.158 4.895 4.740 -0.005 0.000 0.284 19 N C -1.151 174.325 175.510 -0.057 0.000 1.158 19 N CA -0.448 52.571 53.050 -0.052 0.000 0.965 19 N CB 1.382 39.858 38.487 -0.019 0.000 1.195 19 N HN 0.635 nan 8.380 nan 0.000 0.506 20 D N -0.840 119.544 120.400 -0.027 0.000 2.432 20 D HA 0.190 4.827 4.640 -0.005 0.000 0.258 20 D C -0.521 175.810 176.300 0.051 0.000 1.146 20 D CA -0.584 53.425 54.000 0.016 0.000 1.015 20 D CB 0.791 41.666 40.800 0.124 0.000 1.107 20 D HN 0.243 nan 8.370 nan 0.000 0.529 21 R N 1.134 121.679 120.500 0.076 0.000 2.633 21 R HA 0.056 4.393 4.340 -0.005 0.000 0.357 21 R C 0.010 176.350 176.300 0.066 0.000 0.923 21 R CA 0.700 56.845 56.100 0.074 0.000 1.046 21 R CB -0.899 29.460 30.300 0.099 0.000 0.924 21 R HN 0.569 nan 8.270 nan 0.000 0.413 22 T N 0.099 114.681 114.554 0.047 0.000 3.935 22 T HA -0.245 4.102 4.350 -0.005 0.000 0.346 22 T C 0.664 175.386 174.700 0.037 0.000 0.758 22 T CA 1.116 63.238 62.100 0.036 0.000 1.874 22 T CB -0.928 67.960 68.868 0.035 0.000 1.875 22 T HN 0.932 nan 8.240 nan 0.000 0.802 23 G N -0.313 108.515 108.800 0.046 0.000 3.265 23 G HA2 0.566 4.523 3.960 -0.005 0.000 0.171 23 G HA3 0.566 4.523 3.960 -0.005 0.000 0.171 23 G C -0.301 174.634 174.900 0.057 0.000 1.110 23 G CA -0.047 45.084 45.100 0.051 0.000 0.855 23 G HN 0.359 nan 8.290 nan 0.000 0.658 24 T N 0.976 115.587 114.554 0.094 0.000 2.932 24 T HA 0.458 4.806 4.350 -0.005 0.000 0.312 24 T C 0.834 175.590 174.700 0.094 0.000 1.071 24 T CA 0.500 62.672 62.100 0.120 0.000 1.128 24 T CB 0.958 69.954 68.868 0.214 0.000 0.984 24 T HN 0.737 nan 8.240 nan 0.000 0.549 25 G N 1.565 110.394 108.800 0.048 0.000 2.503 25 G HA2 0.507 4.464 3.960 -0.005 0.000 0.257 25 G HA3 0.507 4.464 3.960 -0.005 0.000 0.257 25 G C 0.068 174.924 174.900 -0.073 0.000 1.214 25 G CA -0.528 44.564 45.100 -0.013 0.000 0.839 25 G HN 0.899 nan 8.290 nan 0.000 0.559 26 T N -1.206 113.257 114.554 -0.152 0.000 2.906 26 T HA 0.627 4.974 4.350 -0.005 0.000 0.295 26 T C -0.473 174.155 174.700 -0.120 0.000 1.075 26 T CA -0.914 61.045 62.100 -0.236 0.000 1.005 26 T CB 1.592 70.174 68.868 -0.477 0.000 1.136 26 T HN 0.318 nan 8.240 nan 0.000 0.498 27 L N 2.368 123.541 121.223 -0.083 0.000 2.272 27 L HA 0.656 4.993 4.340 -0.005 0.000 0.289 27 L C 0.177 177.043 176.870 -0.008 0.000 1.032 27 L CA -0.623 54.196 54.840 -0.035 0.000 0.810 27 L CB 1.570 43.616 42.059 -0.022 0.000 1.205 27 L HN 0.893 nan 8.230 nan 0.000 0.422 28 S N 4.880 120.586 115.700 0.010 0.000 2.538 28 S HA 0.758 5.226 4.470 -0.005 0.000 0.288 28 S C -0.703 173.943 174.600 0.076 0.000 1.108 28 S CA -0.686 57.549 58.200 0.058 0.000 0.971 28 S CB 1.408 64.630 63.200 0.037 0.000 1.041 28 S HN 0.493 nan 8.310 nan 0.000 0.483 29 I N 0.983 121.620 120.570 0.111 0.000 2.797 29 I HA 0.790 4.957 4.170 -0.005 0.000 0.307 29 I C -1.461 174.795 176.117 0.231 0.000 1.033 29 I CA -1.087 60.292 61.300 0.132 0.000 1.071 29 I CB 1.762 39.816 38.000 0.089 0.000 1.255 29 I HN 0.580 nan 8.210 nan 0.000 0.445 30 F N 3.464 123.443 119.950 0.049 0.000 2.449 30 F HA 0.758 5.283 4.527 -0.005 0.000 0.342 30 F C 0.350 176.177 175.800 0.045 0.000 1.127 30 F CA -0.275 57.752 58.000 0.046 0.000 0.975 30 F CB 1.275 40.293 39.000 0.030 0.000 1.146 30 F HN 0.958 nan 8.300 nan 0.000 0.444 31 G N 4.133 112.629 108.800 -0.506 0.000 3.405 31 G HA2 0.005 3.962 3.960 -0.005 0.000 0.676 31 G HA3 0.005 3.962 3.960 -0.005 0.000 0.676 31 G C -1.660 173.180 174.900 -0.100 0.000 1.039 31 G CA -0.329 44.510 45.100 -0.435 0.000 0.855 31 G HN 1.242 nan 8.290 nan 0.000 0.443 32 H N 0.812 119.765 119.070 -0.194 0.000 2.996 32 H HA 0.774 5.327 4.556 -0.005 0.000 0.368 32 H C -0.589 174.703 175.328 -0.060 0.000 1.185 32 H CA -0.401 55.624 56.048 -0.039 0.000 1.160 32 H CB 2.074 31.919 29.762 0.138 0.000 1.820 32 H HN 0.730 nan 8.280 nan 0.000 0.547 33 Q N 4.461 123.951 119.800 -0.517 0.000 2.315 33 Q HA 0.537 4.875 4.340 -0.005 0.000 0.273 33 Q C -1.656 174.207 176.000 -0.229 0.000 1.053 33 Q CA -0.883 54.768 55.803 -0.253 0.000 0.817 33 Q CB 1.840 30.421 28.738 -0.261 0.000 1.326 33 Q HN 0.693 nan 8.270 nan 0.000 0.423 34 M N 2.216 121.799 119.600 -0.028 0.000 2.591 34 M HA 0.597 5.074 4.480 -0.005 0.000 0.306 34 M C -0.925 175.193 176.300 -0.302 0.000 1.190 34 M CA -0.809 54.395 55.300 -0.159 0.000 0.889 34 M CB 2.853 35.385 32.600 -0.113 0.000 1.728 34 M HN 0.494 nan 8.290 nan 0.000 0.458 35 R N 1.278 121.496 120.500 -0.470 0.000 2.561 35 R HA 0.681 5.018 4.340 -0.005 0.000 0.297 35 R C -2.170 173.810 176.300 -0.533 0.000 0.969 35 R CA -0.367 55.512 56.100 -0.369 0.000 0.879 35 R CB 1.476 31.649 30.300 -0.212 0.000 1.178 35 R HN 0.601 nan 8.270 nan 0.000 0.445 36 F N 2.819 122.786 119.950 0.027 0.000 2.460 36 F HA 0.293 4.816 4.527 -0.006 0.000 0.341 36 F C 0.289 176.134 175.800 0.075 0.000 1.130 36 F CA -0.982 57.056 58.000 0.064 0.000 0.962 36 F CB 1.548 40.614 39.000 0.111 0.000 1.171 36 F HN 0.385 nan 8.300 nan 0.000 0.436 37 N N 4.098 122.914 118.700 0.192 0.000 2.405 37 N HA 0.138 4.875 4.740 -0.005 0.000 0.260 37 N C 0.657 176.269 175.510 0.170 0.000 1.152 37 N CA 0.120 53.258 53.050 0.148 0.000 0.948 37 N CB 0.765 39.309 38.487 0.096 0.000 1.111 37 N HN 0.747 nan 8.380 nan 0.000 0.485 38 L N 2.346 123.666 121.223 0.162 0.000 2.549 38 L HA -0.076 4.261 4.340 -0.005 0.000 0.229 38 L C 1.817 178.780 176.870 0.154 0.000 1.158 38 L CA 0.512 55.446 54.840 0.158 0.000 0.842 38 L CB -0.104 42.009 42.059 0.091 0.000 0.952 38 L HN 0.573 nan 8.230 nan 0.000 0.452 39 Q N 0.006 119.877 119.800 0.119 0.000 2.245 39 Q HA -0.141 4.196 4.340 -0.005 0.000 0.201 39 Q C 1.305 177.370 176.000 0.109 0.000 0.955 39 Q CA 0.973 56.840 55.803 0.107 0.000 0.870 39 Q CB 0.212 28.999 28.738 0.081 0.000 0.945 39 Q HN 0.333 nan 8.270 nan 0.000 0.461 40 D N -0.466 120.002 120.400 0.113 0.000 2.363 40 D HA 0.170 4.807 4.640 -0.005 0.000 0.226 40 D C 0.304 176.674 176.300 0.116 0.000 1.020 40 D CA 1.089 55.152 54.000 0.106 0.000 0.892 40 D CB 0.344 41.207 40.800 0.104 0.000 0.900 40 D HN 0.310 nan 8.370 nan 0.000 0.531 41 G N 0.007 108.891 108.800 0.140 0.000 2.362 41 G HA2 -0.064 3.893 3.960 -0.005 0.000 0.656 41 G HA3 -0.064 3.893 3.960 -0.005 0.000 0.656 41 G C -1.338 173.665 174.900 0.172 0.000 1.376 41 G CA -1.156 44.033 45.100 0.150 0.000 0.971 41 G HN 0.039 nan 8.290 nan 0.000 0.636 42 F N 3.311 123.256 119.950 -0.009 0.000 2.467 42 F HA 0.557 5.079 4.527 -0.007 0.000 0.362 42 F C -1.166 174.561 175.800 -0.122 0.000 1.090 42 F CA -1.991 55.962 58.000 -0.079 0.000 1.202 42 F CB 1.433 40.326 39.000 -0.178 0.000 1.113 42 F HN 0.215 nan 8.300 nan 0.000 0.541 43 P HA 0.042 nan 4.420 nan 0.000 0.231 43 P C -0.887 176.017 177.300 -0.659 0.000 1.756 43 P CA 0.058 62.780 63.100 -0.631 0.000 0.990 43 P CB 0.117 31.282 31.700 -0.891 0.000 1.973 44 L N 2.930 123.934 121.223 -0.364 0.000 2.296 44 L HA 0.297 4.634 4.340 -0.005 0.000 0.286 44 L C -0.086 176.706 176.870 -0.130 0.000 1.023 44 L CA -0.917 53.758 54.840 -0.274 0.000 0.812 44 L CB 1.830 43.747 42.059 -0.237 0.000 1.223 44 L HN -0.089 nan 8.230 nan 0.000 0.421 45 V N 5.374 125.180 119.914 -0.180 0.000 2.509 45 V HA 0.070 4.187 4.120 -0.005 0.000 0.297 45 V C 1.273 177.433 176.094 0.110 0.000 1.014 45 V CA 1.165 63.399 62.300 -0.109 0.000 1.127 45 V CB 0.759 32.376 31.823 -0.343 0.000 0.925 45 V HN 1.077 nan 8.190 nan 0.000 0.480 46 T N 1.244 115.890 114.554 0.153 0.000 3.044 46 T HA -0.045 4.302 4.350 -0.005 0.000 0.250 46 T C 1.337 176.149 174.700 0.186 0.000 1.081 46 T CA 0.657 62.868 62.100 0.185 0.000 1.040 46 T CB -0.349 68.622 68.868 0.171 0.000 0.962 46 T HN 0.915 nan 8.240 nan 0.000 0.506 47 T N 0.362 114.998 114.554 0.137 0.000 3.160 47 T HA 0.192 4.539 4.350 -0.005 0.000 0.257 47 T C 0.369 175.087 174.700 0.030 0.000 1.147 47 T CA -0.221 61.906 62.100 0.045 0.000 1.064 47 T CB -0.667 68.189 68.868 -0.021 0.000 0.949 47 T HN 0.801 nan 8.240 nan 0.000 0.526 48 K N 0.072 120.500 120.400 0.046 0.000 2.557 48 K HA 0.463 4.780 4.320 -0.005 0.000 0.257 48 K C -1.020 175.574 176.600 -0.010 0.000 0.933 48 K CA -1.183 55.113 56.287 0.015 0.000 0.820 48 K CB 1.688 34.168 32.500 -0.034 0.000 1.330 48 K HN 0.013 nan 8.250 nan 0.000 0.432 49 R N 2.206 122.678 120.500 -0.046 0.000 2.449 49 R HA 0.194 4.531 4.340 -0.005 0.000 0.296 49 R C -1.157 175.060 176.300 -0.138 0.000 1.047 49 R CA -0.134 55.905 56.100 -0.102 0.000 1.018 49 R CB 0.270 30.469 30.300 -0.170 0.000 0.962 49 R HN 0.729 nan 8.270 nan 0.000 0.428 50 C N 4.631 123.908 119.300 -0.037 0.000 2.382 50 C HA 0.393 4.850 4.460 -0.005 0.000 0.327 50 C C -0.631 174.268 174.990 -0.152 0.000 1.250 50 C CA -0.812 58.150 59.018 -0.093 0.000 1.707 50 C CB 0.933 28.648 27.740 -0.042 0.000 2.272 50 C HN 0.771 nan 8.230 nan 0.000 0.506 51 H N 3.325 122.443 119.070 0.080 0.000 2.741 51 H HA 0.167 4.720 4.556 -0.004 0.000 0.282 51 H C 0.634 175.968 175.328 0.011 0.000 1.122 51 H CA -0.176 55.910 56.048 0.063 0.000 1.293 51 H CB 1.094 30.901 29.762 0.075 0.000 1.415 51 H HN 0.614 nan 8.280 nan 0.000 0.472 52 L N 4.299 125.556 121.223 0.056 0.000 2.362 52 L HA -0.117 4.220 4.340 -0.005 0.000 0.219 52 L C 2.580 179.443 176.870 -0.011 0.000 1.134 52 L CA 1.013 55.811 54.840 -0.071 0.000 0.807 52 L CB -0.149 41.808 42.059 -0.171 0.000 0.927 52 L HN 0.521 nan 8.230 nan 0.000 0.447 53 R N -2.141 118.434 120.500 0.125 0.000 2.120 53 R HA -0.085 4.252 4.340 -0.005 0.000 0.234 53 R C 2.005 178.403 176.300 0.164 0.000 1.123 53 R CA 1.589 57.835 56.100 0.244 0.000 0.975 53 R CB -0.900 29.542 30.300 0.237 0.000 0.866 53 R HN 0.175 nan 8.270 nan 0.000 0.446 54 S N 0.891 116.676 115.700 0.140 0.000 2.406 54 S HA 0.063 4.530 4.470 -0.005 0.000 0.228 54 S C 1.874 176.547 174.600 0.122 0.000 1.020 54 S CA 0.915 59.221 58.200 0.177 0.000 0.965 54 S CB -0.152 63.190 63.200 0.236 0.000 0.798 54 S HN 0.251 nan 8.310 nan 0.000 0.488 55 I N 1.237 121.742 120.570 -0.109 0.000 2.142 55 I HA -0.206 3.961 4.170 -0.005 0.000 0.240 55 I C 2.034 178.014 176.117 -0.227 0.000 1.078 55 I CA 1.313 62.356 61.300 -0.428 0.000 1.343 55 I CB -0.412 37.191 38.000 -0.662 0.000 1.046 55 I HN 0.256 nan 8.210 nan 0.000 0.405 56 I N -0.016 120.443 120.570 -0.186 0.000 2.127 56 I HA -0.344 3.823 4.170 -0.005 0.000 0.241 56 I C 2.674 178.807 176.117 0.027 0.000 1.075 56 I CA 1.431 62.614 61.300 -0.194 0.000 1.334 56 I CB -0.723 37.137 38.000 -0.235 0.000 1.040 56 I HN 0.309 nan 8.210 nan 0.000 0.405 57 H N 0.277 119.471 119.070 0.208 0.000 2.422 57 H HA -0.188 4.365 4.556 -0.005 0.000 0.298 57 H C 2.094 177.582 175.328 0.267 0.000 1.098 57 H CA 1.494 57.703 56.048 0.269 0.000 1.315 57 H CB -0.225 29.591 29.762 0.091 0.000 1.382 57 H HN 0.473 nan 8.280 nan 0.000 0.523 58 E N 0.300 120.639 120.200 0.232 0.000 2.107 58 E HA -0.120 4.227 4.350 -0.005 0.000 0.191 58 E C 2.174 178.700 176.600 -0.123 0.000 0.982 58 E CA 0.328 56.800 56.400 0.119 0.000 0.809 58 E CB 0.046 29.834 29.700 0.146 0.000 0.756 58 E HN 0.179 nan 8.360 nan 0.000 0.459 59 L N 1.050 122.219 121.223 -0.090 0.000 2.027 59 L HA -0.139 4.199 4.340 -0.005 0.000 0.206 59 L C 2.222 179.162 176.870 0.116 0.000 1.074 59 L CA 1.518 56.337 54.840 -0.035 0.000 0.745 59 L CB -0.440 41.574 42.059 -0.074 0.000 0.898 59 L HN 0.188 nan 8.230 nan 0.000 0.433 60 L N -2.105 119.216 121.223 0.163 0.000 2.191 60 L HA -0.217 4.120 4.340 -0.005 0.000 0.212 60 L C 2.332 179.281 176.870 0.131 0.000 1.103 60 L CA 1.287 56.249 54.840 0.204 0.000 0.769 60 L CB -0.802 41.423 42.059 0.276 0.000 0.908 60 L HN 0.516 nan 8.230 nan 0.000 0.438 61 W N 0.798 122.043 121.300 -0.091 0.000 2.379 61 W HA -0.177 4.480 4.660 -0.005 0.000 0.307 61 W C 2.238 178.742 176.519 -0.025 0.000 1.200 61 W CA 1.057 58.299 57.345 -0.171 0.000 1.297 61 W CB -0.370 29.085 29.460 -0.009 0.000 1.140 61 W HN -0.032 nan 8.180 nan 0.000 0.507 62 F N 0.812 120.669 119.950 -0.154 0.000 2.095 62 F HA -0.207 4.317 4.527 -0.005 0.000 0.298 62 F C 2.297 178.033 175.800 -0.106 0.000 1.104 62 F CA 1.428 59.182 58.000 -0.409 0.000 1.232 62 F CB -1.567 37.084 39.000 -0.581 0.000 0.987 62 F HN -0.124 nan 8.300 nan 0.000 0.475 63 L N -0.619 120.809 121.223 0.341 0.000 2.362 63 L HA -0.177 4.160 4.340 -0.005 0.000 0.219 63 L C 1.991 179.020 176.870 0.265 0.000 1.134 63 L CA 0.685 55.792 54.840 0.445 0.000 0.807 63 L CB -0.518 41.834 42.059 0.488 0.000 0.927 63 L HN 0.094 nan 8.230 nan 0.000 0.447 64 Q N -0.060 119.786 119.800 0.076 0.000 2.444 64 Q HA 0.117 4.454 4.340 -0.005 0.000 0.206 64 Q C 1.547 177.481 176.000 -0.110 0.000 0.948 64 Q CA 0.707 56.485 55.803 -0.042 0.000 0.946 64 Q CB 0.110 28.797 28.738 -0.084 0.000 1.027 64 Q HN 0.472 nan 8.270 nan 0.000 0.513 65 G N 1.338 110.075 108.800 -0.105 0.000 2.160 65 G HA2 -0.244 3.714 3.960 -0.005 0.000 0.244 65 G HA3 -0.244 3.714 3.960 -0.005 0.000 0.244 65 G C -0.423 174.340 174.900 -0.229 0.000 1.022 65 G CA 0.289 45.308 45.100 -0.135 0.000 0.741 65 G HN 0.306 nan 8.290 nan 0.000 0.508 66 D N -0.683 119.496 120.400 -0.368 0.000 2.225 66 D HA 0.646 5.283 4.640 -0.005 0.000 0.248 66 D C 1.145 177.057 176.300 -0.648 0.000 1.096 66 D CA 0.181 53.944 54.000 -0.396 0.000 0.863 66 D CB 1.209 41.830 40.800 -0.299 0.000 1.156 66 D HN -0.050 nan 8.370 nan 0.000 0.450 67 T N 2.455 116.843 114.554 -0.276 0.000 3.044 67 T HA 0.093 4.440 4.350 -0.005 0.000 0.260 67 T C 0.400 175.146 174.700 0.077 0.000 1.019 67 T CA -0.280 61.703 62.100 -0.196 0.000 0.921 67 T CB 0.009 68.775 68.868 -0.171 0.000 1.053 67 T HN 0.324 nan 8.240 nan 0.000 0.533 68 N N 0.971 119.787 118.700 0.194 0.000 2.443 68 N HA 0.244 4.981 4.740 -0.005 0.000 0.295 68 N C 0.536 176.241 175.510 0.325 0.000 1.076 68 N CA -0.212 52.968 53.050 0.216 0.000 0.919 68 N CB 1.437 40.001 38.487 0.128 0.000 1.176 68 N HN -0.038 nan 8.380 nan 0.000 0.487 69 I N 3.373 123.988 120.570 0.075 0.000 3.001 69 I HA -0.083 4.084 4.170 -0.005 0.000 0.268 69 I C 2.187 178.125 176.117 -0.299 0.000 1.267 69 I CA 0.606 61.768 61.300 -0.230 0.000 1.472 69 I CB -0.313 37.498 38.000 -0.315 0.000 1.089 69 I HN 0.739 nan 8.210 nan 0.000 0.468 70 A N 0.255 123.038 122.820 -0.061 0.000 1.884 70 A HA -0.364 3.953 4.320 -0.005 0.000 0.219 70 A C 2.334 179.924 177.584 0.011 0.000 1.197 70 A CA 2.402 54.447 52.037 0.014 0.000 0.637 70 A CB -1.416 17.633 19.000 0.081 0.000 0.827 70 A HN 0.584 nan 8.150 nan 0.000 0.450 71 Y N 0.574 120.852 120.300 -0.038 0.000 2.151 71 Y HA -0.208 4.339 4.550 -0.005 0.000 0.284 71 Y C 1.944 177.736 175.900 -0.179 0.000 1.166 71 Y CA 2.032 60.104 58.100 -0.047 0.000 1.163 71 Y CB -0.368 38.148 38.460 0.093 0.000 0.974 71 Y HN 0.235 nan 8.280 nan 0.000 0.511 72 L N -1.001 119.918 121.223 -0.507 0.000 2.093 72 L HA -0.229 4.108 4.340 -0.005 0.000 0.208 72 L C 2.425 179.089 176.870 -0.343 0.000 1.085 72 L CA 1.635 56.117 54.840 -0.597 0.000 0.755 72 L CB -0.811 40.877 42.059 -0.618 0.000 0.904 72 L HN 0.354 nan 8.230 nan 0.000 0.435 73 H N -0.120 118.770 119.070 -0.299 0.000 2.423 73 H HA -0.143 4.410 4.556 -0.005 0.000 0.297 73 H C 2.010 177.197 175.328 -0.235 0.000 1.075 73 H CA 0.898 56.817 56.048 -0.216 0.000 1.342 73 H CB 0.280 29.965 29.762 -0.128 0.000 1.395 73 H HN 0.409 nan 8.280 nan 0.000 0.530 74 E N 0.364 120.477 120.200 -0.145 0.000 2.265 74 E HA -0.113 4.234 4.350 -0.005 0.000 0.196 74 E C 0.982 177.411 176.600 -0.285 0.000 0.996 74 E CA 0.609 56.897 56.400 -0.187 0.000 0.832 74 E CB 0.148 29.745 29.700 -0.173 0.000 0.756 74 E HN 0.473 nan 8.360 nan 0.000 0.491 75 N N 0.651 119.083 118.700 -0.447 0.000 2.214 75 N HA 0.006 4.743 4.740 -0.005 0.000 0.214 75 N C -0.369 174.919 175.510 -0.371 0.000 1.132 75 N CA -0.006 52.725 53.050 -0.531 0.000 0.856 75 N CB 0.549 38.389 38.487 -1.079 0.000 1.020 75 N HN 0.052 nan 8.380 nan 0.000 0.509 76 N N 0.504 119.056 118.700 -0.247 0.000 2.714 76 N HA -0.175 4.562 4.740 -0.005 0.000 0.252 76 N C -1.376 174.061 175.510 -0.123 0.000 1.014 76 N CA 0.255 53.208 53.050 -0.162 0.000 0.735 76 N CB -0.829 37.570 38.487 -0.147 0.000 0.924 76 N HN -0.068 nan 8.380 nan 0.000 0.540 77 V N 0.660 120.496 119.914 -0.131 0.000 2.350 77 V HA 0.315 4.432 4.120 -0.005 0.000 0.276 77 V C 1.093 177.195 176.094 0.013 0.000 1.028 77 V CA -0.023 62.232 62.300 -0.074 0.000 0.860 77 V CB 1.528 33.268 31.823 -0.139 0.000 0.990 77 V HN 0.354 nan 8.190 nan 0.000 0.453 78 T N 4.719 119.297 114.554 0.039 0.000 3.200 78 T HA 0.217 4.564 4.350 -0.005 0.000 0.284 78 T C 1.510 176.246 174.700 0.061 0.000 1.009 78 T CA 0.006 62.160 62.100 0.090 0.000 0.907 78 T CB -0.221 68.673 68.868 0.044 0.000 1.120 78 T HN 0.664 nan 8.240 nan 0.000 0.534 79 I N -2.655 117.934 120.570 0.033 0.000 2.756 79 I HA 0.090 4.257 4.170 -0.005 0.000 0.262 79 I C 1.429 177.483 176.117 -0.106 0.000 1.225 79 I CA 1.057 62.318 61.300 -0.064 0.000 1.472 79 I CB -0.253 37.673 38.000 -0.123 0.000 1.094 79 I HN 0.261 nan 8.210 nan 0.000 0.454 80 W N 1.503 122.825 121.300 0.038 0.000 3.127 80 W HA 0.189 4.846 4.660 -0.004 0.000 0.344 80 W C 1.507 178.104 176.519 0.130 0.000 1.151 80 W CA -0.333 57.105 57.345 0.155 0.000 1.765 80 W CB 0.084 29.586 29.460 0.071 0.000 1.085 80 W HN 0.050 nan 8.180 nan 0.000 0.596 81 D N 0.692 121.226 120.400 0.223 0.000 2.133 81 D HA -0.296 4.341 4.640 -0.005 0.000 0.195 81 D C 1.873 178.216 176.300 0.071 0.000 0.997 81 D CA 1.811 55.902 54.000 0.152 0.000 0.840 81 D CB -0.336 40.540 40.800 0.127 0.000 0.947 81 D HN 0.331 nan 8.370 nan 0.000 0.452 82 E N -0.872 119.295 120.200 -0.054 0.000 2.219 82 E HA -0.202 4.145 4.350 -0.005 0.000 0.198 82 E C 1.336 177.694 176.600 -0.403 0.000 0.998 82 E CA 1.086 57.303 56.400 -0.304 0.000 0.818 82 E CB -0.130 29.278 29.700 -0.487 0.000 0.741 82 E HN 0.496 nan 8.360 nan 0.000 0.477 83 W N 0.467 121.871 121.300 0.173 0.000 2.808 83 W HA 0.405 5.061 4.660 -0.006 0.000 0.266 83 W C 0.936 177.567 176.519 0.187 0.000 1.247 83 W CA -0.119 57.352 57.345 0.211 0.000 1.440 83 W CB 0.134 29.812 29.460 0.363 0.000 1.040 83 W HN -0.026 nan 8.180 nan 0.000 0.606 84 A N 2.348 125.380 122.820 0.354 0.000 2.483 84 A HA 0.153 4.470 4.320 -0.005 0.000 0.238 84 A C 0.417 178.095 177.584 0.155 0.000 1.070 84 A CA 0.145 52.323 52.037 0.234 0.000 0.770 84 A CB -0.153 18.950 19.000 0.171 0.000 1.008 84 A HN 0.259 nan 8.150 nan 0.000 0.497 85 D N 1.129 121.605 120.400 0.126 0.000 2.398 85 D HA 0.127 4.764 4.640 -0.005 0.000 0.264 85 D C 0.585 176.929 176.300 0.073 0.000 1.263 85 D CA -0.027 54.027 54.000 0.089 0.000 1.037 85 D CB 0.043 40.889 40.800 0.075 0.000 1.101 85 D HN 0.459 nan 8.370 nan 0.000 0.551 86 E N -0.871 119.363 120.200 0.056 0.000 2.209 86 E HA -0.144 4.203 4.350 -0.005 0.000 0.196 86 E C 1.108 177.738 176.600 0.049 0.000 0.993 86 E CA 1.423 57.851 56.400 0.047 0.000 0.819 86 E CB -0.590 29.131 29.700 0.035 0.000 0.745 86 E HN 0.560 nan 8.360 nan 0.000 0.477 87 N N -0.844 117.885 118.700 0.049 0.000 2.280 87 N HA 0.206 4.943 4.740 -0.005 0.000 0.192 87 N C 0.778 176.321 175.510 0.055 0.000 1.109 87 N CA 0.446 53.524 53.050 0.047 0.000 0.855 87 N CB 1.109 39.619 38.487 0.038 0.000 0.974 87 N HN 0.233 nan 8.380 nan 0.000 0.482 88 G N 0.333 109.171 108.800 0.063 0.000 2.157 88 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.239 88 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.239 88 G C -0.840 174.102 174.900 0.070 0.000 0.982 88 G CA -0.317 44.817 45.100 0.056 0.000 0.650 88 G HN 0.277 nan 8.290 nan 0.000 0.527 89 D N 0.045 120.488 120.400 0.072 0.000 2.304 89 D HA 0.464 5.101 4.640 -0.005 0.000 0.250 89 D C 1.372 177.726 176.300 0.090 0.000 1.107 89 D CA -0.191 53.850 54.000 0.068 0.000 0.885 89 D CB 1.481 42.307 40.800 0.043 0.000 1.192 89 D HN 0.171 nan 8.370 nan 0.000 0.436 90 L N 1.293 122.561 121.223 0.075 0.000 2.693 90 L HA 0.236 4.573 4.340 -0.005 0.000 0.235 90 L C 1.291 178.168 176.870 0.012 0.000 1.127 90 L CA 0.040 54.929 54.840 0.082 0.000 0.914 90 L CB -0.027 42.060 42.059 0.047 0.000 1.193 90 L HN 0.652 nan 8.230 nan 0.000 0.502 91 G N 1.269 110.058 108.800 -0.019 0.000 2.725 91 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.220 91 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.220 91 G C -2.508 172.322 174.900 -0.116 0.000 1.357 91 G CA -0.518 44.546 45.100 -0.060 0.000 0.866 91 G HN 0.009 nan 8.290 nan 0.000 0.548 92 P HA 0.305 nan 4.420 nan 0.000 0.232 92 P C 0.962 178.116 177.300 -0.243 0.000 1.738 92 P CA 0.614 63.606 63.100 -0.180 0.000 0.948 92 P CB -0.471 31.123 31.700 -0.176 0.000 1.943 93 V N -1.744 118.006 119.914 -0.274 0.000 3.653 93 V HA 0.104 4.222 4.120 -0.005 0.000 0.282 93 V C 1.558 177.405 176.094 -0.413 0.000 0.993 93 V CA -0.324 61.741 62.300 -0.392 0.000 0.986 93 V CB -0.896 30.707 31.823 -0.367 0.000 1.249 93 V HN 0.073 nan 8.190 nan 0.000 0.423 94 Y N 1.523 121.563 120.300 -0.433 0.000 2.066 94 Y HA -0.335 4.212 4.550 -0.004 0.000 0.235 94 Y C 2.711 178.099 175.900 -0.854 0.000 1.262 94 Y CA 3.007 60.643 58.100 -0.774 0.000 1.032 94 Y CB -1.820 35.766 38.460 -1.457 0.000 0.832 94 Y HN 0.785 nan 8.280 nan 0.000 0.520 95 G N -1.000 107.447 108.800 -0.588 0.000 2.440 95 G HA2 -0.344 3.614 3.960 -0.005 0.000 0.218 95 G HA3 -0.344 3.614 3.960 -0.005 0.000 0.218 95 G C 1.601 176.395 174.900 -0.177 0.000 1.154 95 G CA 1.376 46.231 45.100 -0.408 0.000 0.767 95 G HN 0.420 nan 8.290 nan 0.000 0.552 96 K N 0.133 120.417 120.400 -0.193 0.000 2.057 96 K HA -0.049 4.268 4.320 -0.005 0.000 0.206 96 K C 2.470 179.086 176.600 0.028 0.000 1.050 96 K CA 1.275 57.509 56.287 -0.089 0.000 0.935 96 K CB -0.197 32.226 32.500 -0.128 0.000 0.715 96 K HN 0.184 nan 8.250 nan 0.000 0.439 97 Q N -0.671 119.155 119.800 0.044 0.000 2.172 97 Q HA -0.102 4.235 4.340 -0.005 0.000 0.200 97 Q C 1.864 178.143 176.000 0.464 0.000 0.964 97 Q CA 1.133 57.075 55.803 0.233 0.000 0.855 97 Q CB -0.320 28.557 28.738 0.231 0.000 0.918 97 Q HN 0.437 nan 8.270 nan 0.000 0.444 98 W N 1.167 122.551 121.300 0.139 0.000 2.381 98 W HA -0.053 4.604 4.660 -0.006 0.000 0.301 98 W C 1.954 178.558 176.519 0.142 0.000 1.205 98 W CA 0.660 58.101 57.345 0.160 0.000 1.285 98 W CB -0.168 29.396 29.460 0.173 0.000 1.133 98 W HN 0.108 nan 8.180 nan 0.000 0.521 99 R N -0.989 119.713 120.500 0.337 0.000 2.308 99 R HA 0.353 4.690 4.340 -0.005 0.000 0.202 99 R C 0.334 176.722 176.300 0.147 0.000 0.898 99 R CA 0.763 56.979 56.100 0.194 0.000 1.046 99 R CB -0.004 30.349 30.300 0.089 0.000 1.026 99 R HN 0.000 nan 8.270 nan 0.000 0.512 100 A N 0.364 123.299 122.820 0.191 0.000 3.455 100 A HA 0.103 4.420 4.320 -0.005 0.000 0.225 100 A C -1.124 176.648 177.584 0.313 0.000 1.052 100 A CA -0.674 51.503 52.037 0.233 0.000 1.005 100 A CB -0.197 18.876 19.000 0.121 0.000 1.318 100 A HN 0.314 nan 8.150 nan 0.000 0.639 101 W N 3.984 125.342 121.300 0.097 0.000 2.489 101 W HA 0.223 4.880 4.660 -0.005 0.000 0.327 101 W C -2.792 173.709 176.519 -0.029 0.000 1.436 101 W CA -1.265 56.106 57.345 0.042 0.000 1.315 101 W CB 0.672 30.149 29.460 0.029 0.000 1.373 101 W HN 0.347 nan 8.180 nan 0.000 0.557 102 P HA 0.039 nan 4.420 nan 0.000 0.282 102 P C 0.050 177.277 177.300 -0.120 0.000 1.262 102 P CA 0.236 63.160 63.100 -0.293 0.000 0.773 102 P CB 1.167 32.692 31.700 -0.293 0.000 0.879 103 T N 0.983 115.499 114.554 -0.062 0.000 2.902 103 T HA 0.361 4.708 4.350 -0.005 0.000 0.280 103 T C -1.577 173.111 174.700 -0.021 0.000 0.992 103 T CA -1.806 60.321 62.100 0.046 0.000 1.015 103 T CB 0.041 68.940 68.868 0.051 0.000 1.044 103 T HN 0.133 nan 8.240 nan 0.000 0.520 104 P HA -0.037 nan 4.420 nan 0.000 0.219 104 P C 0.883 178.175 177.300 -0.013 0.000 1.146 104 P CA 0.939 64.035 63.100 -0.006 0.000 0.808 104 P CB -0.009 31.699 31.700 0.012 0.000 0.779 105 D N -1.969 118.425 120.400 -0.010 0.000 2.395 105 D HA 0.127 4.764 4.640 -0.005 0.000 0.226 105 D C 1.104 177.395 176.300 -0.015 0.000 1.146 105 D CA 0.287 54.282 54.000 -0.008 0.000 0.830 105 D CB -0.404 40.396 40.800 0.001 0.000 0.958 105 D HN 0.222 nan 8.370 nan 0.000 0.501 106 G N 0.940 109.715 108.800 -0.041 0.000 2.175 106 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.244 106 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.244 106 G C 0.355 175.221 174.900 -0.057 0.000 0.982 106 G CA -0.222 44.853 45.100 -0.042 0.000 0.641 106 G HN 0.415 nan 8.290 nan 0.000 0.527 107 R N -0.418 120.038 120.500 -0.073 0.000 2.577 107 R HA 0.658 4.995 4.340 -0.005 0.000 0.269 107 R C -0.358 175.828 176.300 -0.190 0.000 1.084 107 R CA -0.390 55.686 56.100 -0.040 0.000 1.163 107 R CB 0.421 30.725 30.300 0.006 0.000 1.100 107 R HN 0.456 nan 8.270 nan 0.000 0.547 108 H N 0.592 119.701 119.070 0.064 0.000 2.646 108 H HA 0.307 4.860 4.556 -0.005 0.000 0.328 108 H C -0.652 174.736 175.328 0.099 0.000 0.998 108 H CA -0.519 55.579 56.048 0.084 0.000 1.225 108 H CB 0.950 30.738 29.762 0.044 0.000 1.457 108 H HN 0.161 nan 8.280 nan 0.000 0.505 109 I N 2.419 123.113 120.570 0.206 0.000 2.331 109 I HA 0.060 4.227 4.170 -0.005 0.000 0.292 109 I C 0.381 176.587 176.117 0.147 0.000 0.998 109 I CA -0.611 60.769 61.300 0.133 0.000 1.267 109 I CB 1.086 39.114 38.000 0.048 0.000 1.386 109 I HN 0.654 nan 8.210 nan 0.000 0.476 110 D N 6.214 126.677 120.400 0.105 0.000 2.441 110 D HA 0.153 4.791 4.640 -0.005 0.000 0.221 110 D C 0.934 177.287 176.300 0.088 0.000 1.156 110 D CA -0.110 53.959 54.000 0.115 0.000 0.896 110 D CB 0.785 41.645 40.800 0.101 0.000 1.028 110 D HN 0.454 nan 8.370 nan 0.000 0.509 111 Q N 2.654 122.500 119.800 0.077 0.000 2.297 111 Q HA -0.067 4.270 4.340 -0.005 0.000 0.204 111 Q C 1.529 177.522 176.000 -0.011 0.000 0.962 111 Q CA 0.539 56.331 55.803 -0.018 0.000 0.879 111 Q CB 0.643 29.333 28.738 -0.080 0.000 0.947 111 Q HN 0.580 nan 8.270 nan 0.000 0.462 112 I N 0.322 120.950 120.570 0.097 0.000 2.333 112 I HA -0.150 4.017 4.170 -0.005 0.000 0.246 112 I C 2.014 178.202 176.117 0.119 0.000 1.106 112 I CA 1.332 62.706 61.300 0.123 0.000 1.411 112 I CB -1.081 37.115 38.000 0.325 0.000 1.082 112 I HN 0.137 nan 8.210 nan 0.000 0.420 113 T N 0.704 115.377 114.554 0.199 0.000 2.867 113 T HA -0.104 4.243 4.350 -0.005 0.000 0.268 113 T C 1.903 176.626 174.700 0.039 0.000 1.057 113 T CA 1.688 63.873 62.100 0.141 0.000 1.136 113 T CB -0.181 68.813 68.868 0.209 0.000 0.874 113 T HN 0.332 nan 8.240 nan 0.000 0.466 114 T N 1.942 116.506 114.554 0.017 0.000 2.622 114 T HA -0.109 4.238 4.350 -0.005 0.000 0.266 114 T C 2.143 176.811 174.700 -0.053 0.000 1.047 114 T CA 1.116 63.201 62.100 -0.025 0.000 1.159 114 T CB -0.745 68.094 68.868 -0.049 0.000 0.863 114 T HN 0.118 nan 8.240 nan 0.000 0.422 115 V N 1.338 121.208 119.914 -0.073 0.000 2.324 115 V HA -0.177 3.941 4.120 -0.005 0.000 0.250 115 V C 2.513 178.519 176.094 -0.148 0.000 1.060 115 V CA 1.622 63.858 62.300 -0.108 0.000 1.042 115 V CB -0.644 31.115 31.823 -0.107 0.000 0.650 115 V HN 0.409 nan 8.190 nan 0.000 0.450 116 L N -0.130 121.014 121.223 -0.132 0.000 2.046 116 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 116 L C 2.438 179.253 176.870 -0.093 0.000 1.077 116 L CA 1.464 56.222 54.840 -0.135 0.000 0.747 116 L CB -0.697 41.293 42.059 -0.115 0.000 0.896 116 L HN 0.380 nan 8.230 nan 0.000 0.432 117 N N -0.051 118.612 118.700 -0.061 0.000 2.061 117 N HA -0.239 4.498 4.740 -0.005 0.000 0.193 117 N C 1.850 177.328 175.510 -0.053 0.000 1.030 117 N CA 1.408 54.431 53.050 -0.045 0.000 0.856 117 N CB -0.290 38.180 38.487 -0.028 0.000 1.023 117 N HN 0.449 nan 8.380 nan 0.000 0.424 118 Q N 0.009 119.772 119.800 -0.062 0.000 2.172 118 Q HA 0.077 4.414 4.340 -0.005 0.000 0.200 118 Q C 2.048 178.007 176.000 -0.068 0.000 0.964 118 Q CA 0.619 56.387 55.803 -0.058 0.000 0.855 118 Q CB -0.015 28.691 28.738 -0.054 0.000 0.918 118 Q HN 0.355 nan 8.270 nan 0.000 0.444 119 L N 0.219 121.384 121.223 -0.096 0.000 2.291 119 L HA -0.134 4.204 4.340 -0.005 0.000 0.214 119 L C 1.992 178.813 176.870 -0.082 0.000 1.120 119 L CA 1.010 55.788 54.840 -0.103 0.000 0.799 119 L CB -0.069 41.891 42.059 -0.165 0.000 0.925 119 L HN 0.118 nan 8.230 nan 0.000 0.446 120 K N -0.607 119.750 120.400 -0.072 0.000 2.168 120 K HA 0.066 4.383 4.320 -0.005 0.000 0.201 120 K C 1.467 178.040 176.600 -0.045 0.000 1.049 120 K CA 0.602 56.855 56.287 -0.056 0.000 0.974 120 K CB 0.170 32.639 32.500 -0.051 0.000 0.792 120 K HN 0.246 nan 8.250 nan 0.000 0.463 121 N N 0.469 119.144 118.700 -0.043 0.000 2.368 121 N HA -0.056 4.681 4.740 -0.005 0.000 0.178 121 N C -0.264 175.225 175.510 -0.035 0.000 1.076 121 N CA 0.734 53.763 53.050 -0.035 0.000 0.889 121 N CB 0.652 39.121 38.487 -0.029 0.000 1.040 121 N HN 0.063 nan 8.380 nan 0.000 0.463 122 D N 0.391 120.766 120.400 -0.040 0.000 2.849 122 D HA 0.162 4.799 4.640 -0.005 0.000 0.314 122 D C -1.955 174.317 176.300 -0.047 0.000 1.210 122 D CA -1.518 52.459 54.000 -0.039 0.000 0.756 122 D CB 0.972 41.752 40.800 -0.033 0.000 1.222 122 D HN -0.037 nan 8.370 nan 0.000 0.521 123 P HA -0.023 nan 4.420 nan 0.000 0.223 123 P C 0.427 177.672 177.300 -0.092 0.000 1.151 123 P CA 0.601 63.657 63.100 -0.072 0.000 0.787 123 P CB 0.551 32.206 31.700 -0.074 0.000 0.788 124 D N -0.227 120.123 120.400 -0.082 0.000 2.349 124 D HA -0.003 4.634 4.640 -0.005 0.000 0.224 124 D C 0.731 176.997 176.300 -0.057 0.000 1.029 124 D CA 0.402 54.346 54.000 -0.093 0.000 0.879 124 D CB -0.245 40.514 40.800 -0.068 0.000 0.906 124 D HN 0.114 nan 8.370 nan 0.000 0.528 125 S N 0.324 116.002 115.700 -0.037 0.000 2.552 125 S HA 0.011 4.478 4.470 -0.005 0.000 0.289 125 S C 1.093 175.705 174.600 0.021 0.000 1.304 125 S CA -0.194 58.000 58.200 -0.010 0.000 1.063 125 S CB 0.543 63.734 63.200 -0.014 0.000 0.848 125 S HN 0.100 nan 8.310 nan 0.000 0.499 126 R N 2.992 123.513 120.500 0.036 0.000 2.426 126 R HA 0.237 4.575 4.340 -0.005 0.000 0.263 126 R C 0.837 177.170 176.300 0.054 0.000 0.961 126 R CA 0.101 56.243 56.100 0.072 0.000 1.086 126 R CB 0.209 30.549 30.300 0.067 0.000 1.186 126 R HN 0.505 nan 8.270 nan 0.000 0.537 127 R N 0.631 121.147 120.500 0.027 0.000 2.629 127 R HA 0.278 4.615 4.340 -0.005 0.000 0.386 127 R C -0.295 175.994 176.300 -0.018 0.000 1.071 127 R CA -0.128 55.973 56.100 0.001 0.000 1.104 127 R CB 0.628 30.917 30.300 -0.018 0.000 1.370 127 R HN 0.106 nan 8.270 nan 0.000 0.574 128 I N 2.261 122.843 120.570 0.021 0.000 2.227 128 I HA 0.219 4.386 4.170 -0.005 0.000 0.297 128 I C -0.195 175.927 176.117 0.008 0.000 1.173 128 I CA 0.213 61.532 61.300 0.032 0.000 1.356 128 I CB 0.019 38.081 38.000 0.105 0.000 1.485 128 I HN -0.008 nan 8.210 nan 0.000 0.604 129 I N 5.286 125.763 120.570 -0.155 0.000 2.509 129 I HA 0.428 4.596 4.170 -0.005 0.000 0.293 129 I C -0.463 175.323 176.117 -0.552 0.000 1.020 129 I CA -0.995 60.066 61.300 -0.400 0.000 1.088 129 I CB 2.630 40.356 38.000 -0.456 0.000 1.267 129 I HN 0.145 nan 8.210 nan 0.000 0.430 130 V N 4.323 123.690 119.914 -0.911 0.000 2.540 130 V HA 0.651 4.768 4.120 -0.005 0.000 0.302 130 V C -0.726 174.893 176.094 -0.790 0.000 1.035 130 V CA -0.034 61.754 62.300 -0.854 0.000 0.873 130 V CB 1.923 33.180 31.823 -0.943 0.000 0.992 130 V HN 0.748 nan 8.190 nan 0.000 0.428 131 S N 4.292 119.766 115.700 -0.377 0.000 2.454 131 S HA 0.800 5.267 4.470 -0.005 0.000 0.306 131 S C 0.624 175.469 174.600 0.408 0.000 1.100 131 S CA 0.048 58.250 58.200 0.003 0.000 1.087 131 S CB 1.719 64.951 63.200 0.054 0.000 1.019 131 S HN 1.614 nan 8.310 nan 0.000 0.480 132 A N 4.522 127.671 122.820 0.548 0.000 2.390 132 A HA 0.258 4.575 4.320 -0.005 0.000 0.232 132 A C 0.371 178.184 177.584 0.382 0.000 1.233 132 A CA -0.478 51.864 52.037 0.507 0.000 0.907 132 A CB 0.042 19.345 19.000 0.505 0.000 0.967 132 A HN 0.858 nan 8.150 nan 0.000 0.512 133 W N 2.381 123.880 121.300 0.333 0.000 2.072 133 W HA 0.224 4.881 4.660 -0.005 0.000 0.413 133 W C -0.595 176.060 176.519 0.227 0.000 0.865 133 W CA -0.558 56.922 57.345 0.225 0.000 1.579 133 W CB 0.101 29.704 29.460 0.238 0.000 1.720 133 W HN 0.216 nan 8.180 nan 0.000 0.301 134 N N 3.501 122.055 118.700 -0.244 0.000 2.469 134 N HA 0.032 4.769 4.740 -0.005 0.000 0.239 134 N C 0.861 176.089 175.510 -0.470 0.000 1.053 134 N CA 0.045 52.794 53.050 -0.501 0.000 0.937 134 N CB 1.272 39.174 38.487 -0.975 0.000 1.163 134 N HN 0.126 nan 8.380 nan 0.000 0.509 135 V N 3.165 122.922 119.914 -0.262 0.000 2.332 135 V HA -0.185 3.932 4.120 -0.005 0.000 0.248 135 V C 2.164 178.136 176.094 -0.203 0.000 1.055 135 V CA 2.327 64.500 62.300 -0.213 0.000 1.038 135 V CB -0.725 31.117 31.823 0.032 0.000 0.651 135 V HN 0.746 nan 8.190 nan 0.000 0.450 136 G N -1.150 107.538 108.800 -0.188 0.000 2.744 136 G HA2 -0.088 3.869 3.960 -0.005 0.000 0.211 136 G HA3 -0.088 3.869 3.960 -0.005 0.000 0.211 136 G C 1.186 175.963 174.900 -0.204 0.000 1.143 136 G CA 0.262 45.265 45.100 -0.163 0.000 0.788 136 G HN 0.591 nan 8.290 nan 0.000 0.534 137 E N -0.392 119.636 120.200 -0.287 0.000 2.526 137 E HA 0.219 4.566 4.350 -0.005 0.000 0.208 137 E C 1.905 178.336 176.600 -0.282 0.000 0.997 137 E CA -0.315 55.919 56.400 -0.276 0.000 0.961 137 E CB 0.383 29.886 29.700 -0.328 0.000 1.030 137 E HN 0.352 nan 8.360 nan 0.000 0.483 138 L N 1.269 122.300 121.223 -0.320 0.000 2.093 138 L HA -0.166 4.171 4.340 -0.005 0.000 0.208 138 L C 1.693 178.438 176.870 -0.209 0.000 1.085 138 L CA 1.032 55.668 54.840 -0.340 0.000 0.755 138 L CB -0.291 41.516 42.059 -0.420 0.000 0.904 138 L HN 0.036 nan 8.230 nan 0.000 0.435 139 D N 0.356 120.667 120.400 -0.148 0.000 2.263 139 D HA -0.138 4.499 4.640 -0.005 0.000 0.208 139 D C 1.671 177.923 176.300 -0.080 0.000 0.971 139 D CA 0.969 54.915 54.000 -0.090 0.000 0.867 139 D CB -0.066 40.695 40.800 -0.065 0.000 0.929 139 D HN 0.342 nan 8.370 nan 0.000 0.492 140 K N -0.161 120.176 120.400 -0.105 0.000 2.374 140 K HA 0.194 4.511 4.320 -0.005 0.000 0.196 140 K C 0.983 177.532 176.600 -0.085 0.000 1.023 140 K CA -0.104 56.134 56.287 -0.081 0.000 1.103 140 K CB 0.406 32.854 32.500 -0.088 0.000 0.848 140 K HN 0.217 nan 8.250 nan 0.000 0.528 141 M N 0.255 119.783 119.600 -0.121 0.000 2.274 141 M HA 0.227 4.704 4.480 -0.005 0.000 0.344 141 M C 1.321 177.582 176.300 -0.064 0.000 1.161 141 M CA -0.266 54.957 55.300 -0.129 0.000 1.126 141 M CB 1.480 33.949 32.600 -0.218 0.000 1.522 141 M HN 0.044 nan 8.290 nan 0.000 0.461 142 A N 2.909 125.721 122.820 -0.013 0.000 1.972 142 A HA 0.059 4.376 4.320 -0.005 0.000 0.219 142 A C 0.343 177.931 177.584 0.007 0.000 1.169 142 A CA 1.313 53.410 52.037 0.101 0.000 0.635 142 A CB -0.408 18.743 19.000 0.253 0.000 0.810 142 A HN 0.637 nan 8.150 nan 0.000 0.446 143 L N -5.485 115.632 121.223 -0.177 0.000 2.506 143 L HA 0.818 5.155 4.340 -0.005 0.000 0.257 143 L C -0.252 176.483 176.870 -0.225 0.000 0.964 143 L CA -1.429 53.232 54.840 -0.299 0.000 0.836 143 L CB 0.652 42.278 42.059 -0.721 0.000 1.384 143 L HN 0.142 nan 8.230 nan 0.000 0.410 144 A N 1.607 124.338 122.820 -0.149 0.000 2.462 144 A HA 0.688 5.005 4.320 -0.005 0.000 0.243 144 A C -2.176 175.373 177.584 -0.058 0.000 1.076 144 A CA -0.938 51.009 52.037 -0.149 0.000 0.773 144 A CB -0.812 18.186 19.000 -0.002 0.000 1.010 144 A HN 0.715 nan 8.150 nan 0.000 0.493 145 P HA 0.052 nan 4.420 nan 0.000 0.260 145 P C 0.268 177.760 177.300 0.319 0.000 1.172 145 P CA -0.084 62.984 63.100 -0.052 0.000 0.760 145 P CB 0.315 32.021 31.700 0.009 0.000 0.773 146 C N 1.667 121.184 119.300 0.362 0.000 2.538 146 C HA -0.018 4.439 4.460 -0.005 0.000 0.281 146 C C 1.182 176.450 174.990 0.463 0.000 1.320 146 C CA 0.434 59.688 59.018 0.394 0.000 1.714 146 C CB -1.740 26.239 27.740 0.398 0.000 2.095 146 C HN 0.684 nan 8.230 nan 0.000 0.497 147 H N -0.347 119.057 119.070 0.557 0.000 2.908 147 H HA 0.627 5.180 4.556 -0.004 0.000 0.269 147 H C 0.570 176.296 175.328 0.662 0.000 1.303 147 H CA 0.148 56.487 56.048 0.484 0.000 1.341 147 H CB 0.298 30.317 29.762 0.427 0.000 1.519 147 H HN 0.205 nan 8.280 nan 0.000 0.505 148 A N 3.470 126.668 122.820 0.630 0.000 2.081 148 A HA 0.178 4.495 4.320 -0.005 0.000 0.214 148 A C -0.030 177.983 177.584 0.715 0.000 1.158 148 A CA 0.322 52.757 52.037 0.663 0.000 0.724 148 A CB -0.002 19.334 19.000 0.561 0.000 0.826 148 A HN 0.623 nan 8.150 nan 0.000 0.463 149 F N -0.342 119.885 119.950 0.460 0.000 2.639 149 F HA 0.506 5.030 4.527 -0.005 0.000 0.320 149 F C -1.942 174.072 175.800 0.356 0.000 1.128 149 F CA -1.948 56.240 58.000 0.314 0.000 1.037 149 F CB 1.212 40.304 39.000 0.153 0.000 1.288 149 F HN 0.173 nan 8.300 nan 0.000 0.463 150 F N 3.190 123.040 119.950 -0.168 0.000 2.619 150 F HA 0.635 5.160 4.527 -0.004 0.000 0.308 150 F C -1.645 173.961 175.800 -0.324 0.000 1.097 150 F CA -0.896 57.010 58.000 -0.157 0.000 0.953 150 F CB 1.694 40.595 39.000 -0.165 0.000 1.287 150 F HN 0.617 nan 8.300 nan 0.000 0.446 151 Q N 2.631 122.392 119.800 -0.065 0.000 2.340 151 Q HA 0.567 4.904 4.340 -0.005 0.000 0.268 151 Q C -1.964 173.972 176.000 -0.106 0.000 1.031 151 Q CA -0.662 55.084 55.803 -0.096 0.000 0.804 151 Q CB 1.795 30.563 28.738 0.049 0.000 1.286 151 Q HN 0.720 nan 8.270 nan 0.000 0.448 152 F N 2.248 122.269 119.950 0.118 0.000 2.380 152 F HA 0.480 5.003 4.527 -0.005 0.000 0.321 152 F C -0.517 175.406 175.800 0.204 0.000 1.103 152 F CA -0.290 57.808 58.000 0.162 0.000 1.067 152 F CB 1.010 40.073 39.000 0.106 0.000 1.265 152 F HN 0.515 nan 8.300 nan 0.000 0.517 153 Y N 0.574 121.033 120.300 0.265 0.000 2.479 153 Y HA 0.636 5.183 4.550 -0.005 0.000 0.338 153 Y C -1.915 174.058 175.900 0.121 0.000 1.055 153 Y CA -1.076 57.110 58.100 0.143 0.000 1.023 153 Y CB 1.480 39.999 38.460 0.097 0.000 1.287 153 Y HN 0.311 nan 8.280 nan 0.000 0.447 154 V N 5.077 124.776 119.914 -0.357 0.000 2.487 154 V HA 0.952 5.069 4.120 -0.005 0.000 0.298 154 V C -0.616 175.194 176.094 -0.473 0.000 1.028 154 V CA -0.245 61.897 62.300 -0.265 0.000 0.860 154 V CB 1.098 32.836 31.823 -0.142 0.000 0.991 154 V HN 0.946 nan 8.190 nan 0.000 0.427 155 A N 2.756 125.430 122.820 -0.245 0.000 2.488 155 A HA 0.726 5.043 4.320 -0.005 0.000 0.298 155 A C -0.451 177.119 177.584 -0.024 0.000 1.044 155 A CA -0.562 51.386 52.037 -0.150 0.000 0.693 155 A CB 1.129 20.103 19.000 -0.043 0.000 1.272 155 A HN 0.820 nan 8.150 nan 0.000 0.402 156 D N 1.323 121.710 120.400 -0.021 0.000 2.697 156 D HA -0.169 4.468 4.640 -0.005 0.000 0.235 156 D C 1.215 177.517 176.300 0.004 0.000 1.167 156 D CA 2.899 56.899 54.000 -0.000 0.000 0.656 156 D CB -1.267 39.545 40.800 0.020 0.000 1.025 156 D HN 2.144 nan 8.370 nan 0.000 0.419 157 G N -0.625 108.170 108.800 -0.010 0.000 2.168 157 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.263 157 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.263 157 G C 0.224 175.129 174.900 0.007 0.000 0.977 157 G CA 0.838 45.935 45.100 -0.005 0.000 0.659 157 G HN 0.516 nan 8.290 nan 0.000 0.533 158 K N -0.437 119.975 120.400 0.020 0.000 2.323 158 K HA 0.606 4.923 4.320 -0.005 0.000 0.259 158 K C -0.778 175.865 176.600 0.072 0.000 0.947 158 K CA -1.044 55.270 56.287 0.046 0.000 0.819 158 K CB 2.388 34.928 32.500 0.067 0.000 1.109 158 K HN 0.087 nan 8.250 nan 0.000 0.429 159 L N 2.243 123.515 121.223 0.082 0.000 2.265 159 L HA 0.276 4.613 4.340 -0.005 0.000 0.288 159 L C -0.646 176.352 176.870 0.214 0.000 1.058 159 L CA 0.454 55.380 54.840 0.142 0.000 0.809 159 L CB 1.159 43.281 42.059 0.105 0.000 1.179 159 L HN 0.526 nan 8.230 nan 0.000 0.429 160 S N 3.308 119.191 115.700 0.304 0.000 2.704 160 S HA 0.747 5.214 4.470 -0.005 0.000 0.305 160 S C -1.216 173.582 174.600 0.330 0.000 1.107 160 S CA -0.614 57.763 58.200 0.295 0.000 0.993 160 S CB 1.699 65.059 63.200 0.267 0.000 1.110 160 S HN 0.836 nan 8.310 nan 0.000 0.534 161 C N 1.623 121.059 119.300 0.227 0.000 2.931 161 C HA 0.604 5.061 4.460 -0.005 0.000 0.370 161 C C -1.501 173.526 174.990 0.062 0.000 1.071 161 C CA -0.371 58.696 59.018 0.081 0.000 1.266 161 C CB 0.818 28.576 27.740 0.029 0.000 1.691 161 C HN 0.977 nan 8.230 nan 0.000 0.511 162 Q N 3.703 123.488 119.800 -0.025 0.000 2.331 162 Q HA 0.723 5.060 4.340 -0.005 0.000 0.267 162 Q C -1.558 174.429 176.000 -0.022 0.000 1.006 162 Q CA -0.631 55.120 55.803 -0.087 0.000 0.818 162 Q CB 1.741 30.433 28.738 -0.078 0.000 1.276 162 Q HN 0.809 nan 8.270 nan 0.000 0.450 163 L N 4.442 125.587 121.223 -0.131 0.000 2.307 163 L HA 0.448 4.785 4.340 -0.005 0.000 0.284 163 L C -1.816 174.948 176.870 -0.177 0.000 1.023 163 L CA -0.465 54.309 54.840 -0.109 0.000 0.810 163 L CB 1.195 43.098 42.059 -0.260 0.000 1.231 163 L HN 0.694 nan 8.230 nan 0.000 0.423 164 Y N 4.158 124.413 120.300 -0.075 0.000 2.335 164 Y HA 0.445 4.993 4.550 -0.004 0.000 0.339 164 Y C -0.391 175.453 175.900 -0.094 0.000 0.987 164 Y CA -0.095 57.909 58.100 -0.161 0.000 1.140 164 Y CB 0.999 39.407 38.460 -0.086 0.000 1.173 164 Y HN 0.702 nan 8.280 nan 0.000 0.486 165 Q N 6.575 125.974 119.800 -0.668 0.000 2.357 165 Q HA 0.269 4.606 4.340 -0.005 0.000 0.266 165 Q C 0.616 176.414 176.000 -0.337 0.000 1.021 165 Q CA -0.747 54.909 55.803 -0.245 0.000 0.784 165 Q CB 0.899 29.578 28.738 -0.099 0.000 1.243 165 Q HN 0.956 nan 8.270 nan 0.000 0.465 166 R N 1.258 121.772 120.500 0.023 0.000 2.152 166 R HA 0.020 4.357 4.340 -0.005 0.000 0.232 166 R C 0.455 176.843 176.300 0.147 0.000 1.117 166 R CA 0.827 57.001 56.100 0.122 0.000 0.981 166 R CB 0.108 30.516 30.300 0.180 0.000 0.870 166 R HN 0.282 nan 8.270 nan 0.000 0.451 167 S N -0.817 114.998 115.700 0.191 0.000 2.546 167 S HA 0.460 4.927 4.470 -0.005 0.000 0.272 167 S C -1.728 173.027 174.600 0.257 0.000 1.140 167 S CA -0.806 57.554 58.200 0.268 0.000 0.920 167 S CB 2.053 65.445 63.200 0.319 0.000 1.083 167 S HN 0.346 nan 8.310 nan 0.000 0.476 168 C N 4.377 123.768 119.300 0.152 0.000 2.516 168 C HA 0.595 5.052 4.460 -0.005 0.000 0.338 168 C C -1.189 173.568 174.990 -0.388 0.000 1.132 168 C CA -0.616 58.436 59.018 0.057 0.000 1.310 168 C CB 0.751 28.669 27.740 0.296 0.000 1.898 168 C HN 0.963 nan 8.230 nan 0.000 0.452 169 D N 4.203 124.511 120.400 -0.155 0.000 2.339 169 D HA 0.208 4.845 4.640 -0.005 0.000 0.241 169 D C 1.017 177.362 176.300 0.076 0.000 1.183 169 D CA 0.011 53.989 54.000 -0.037 0.000 0.859 169 D CB 1.573 42.578 40.800 0.341 0.000 1.067 169 D HN 0.435 nan 8.370 nan 0.000 0.484 170 V N 4.634 124.578 119.914 0.051 0.000 2.515 170 V HA -0.175 3.942 4.120 -0.005 0.000 0.250 170 V C 1.898 178.135 176.094 0.239 0.000 1.058 170 V CA 1.194 63.549 62.300 0.091 0.000 1.064 170 V CB -0.695 31.116 31.823 -0.020 0.000 0.675 170 V HN 0.545 nan 8.190 nan 0.000 0.461 171 F N -0.261 119.789 119.950 0.166 0.000 2.094 171 F HA -0.031 4.492 4.527 -0.007 0.000 0.291 171 F C 1.972 177.857 175.800 0.141 0.000 1.109 171 F CA 1.657 59.762 58.000 0.175 0.000 1.221 171 F CB -0.075 39.016 39.000 0.151 0.000 1.014 171 F HN 0.060 nan 8.300 nan 0.000 0.473 172 L N -0.282 121.095 121.223 0.256 0.000 2.168 172 L HA 0.272 4.609 4.340 -0.005 0.000 0.203 172 L C 2.300 179.196 176.870 0.044 0.000 1.078 172 L CA 1.958 56.864 54.840 0.109 0.000 0.780 172 L CB -1.157 41.034 42.059 0.219 0.000 0.939 172 L HN 0.202 nan 8.230 nan 0.000 0.451 173 G N -1.090 107.768 108.800 0.097 0.000 2.437 173 G HA2 -0.140 3.818 3.960 -0.005 0.000 0.212 173 G HA3 -0.140 3.818 3.960 -0.005 0.000 0.212 173 G C 1.475 176.431 174.900 0.093 0.000 1.174 173 G CA 0.576 45.719 45.100 0.071 0.000 0.811 173 G HN 0.292 nan 8.290 nan 0.000 0.537 174 L N 2.186 123.448 121.223 0.065 0.000 2.042 174 L HA 0.022 4.359 4.340 -0.005 0.000 0.210 174 L C 0.133 176.922 176.870 -0.136 0.000 1.076 174 L CA 1.906 56.733 54.840 -0.021 0.000 0.749 174 L CB -0.862 41.140 42.059 -0.096 0.000 0.893 174 L HN 0.118 nan 8.230 nan 0.000 0.432 175 P HA -0.239 nan 4.420 nan 0.000 0.219 175 P C 1.717 178.914 177.300 -0.171 0.000 1.146 175 P CA 1.533 64.413 63.100 -0.367 0.000 0.808 175 P CB -0.297 31.130 31.700 -0.454 0.000 0.779 176 F N 1.831 121.673 119.950 -0.180 0.000 2.187 176 F HA -0.061 4.462 4.527 -0.006 0.000 0.295 176 F C 1.790 177.544 175.800 -0.077 0.000 1.091 176 F CA 1.448 59.384 58.000 -0.107 0.000 1.308 176 F CB -1.035 37.936 39.000 -0.049 0.000 1.030 176 F HN -0.147 nan 8.300 nan 0.000 0.487 177 N N 0.495 119.376 118.700 0.301 0.000 2.188 177 N HA -0.137 4.600 4.740 -0.005 0.000 0.184 177 N C 1.912 177.497 175.510 0.124 0.000 1.018 177 N CA 1.638 54.845 53.050 0.262 0.000 0.858 177 N CB -0.193 38.490 38.487 0.326 0.000 0.989 177 N HN 0.292 nan 8.380 nan 0.000 0.426 178 I N 1.102 121.649 120.570 -0.038 0.000 2.202 178 I HA -0.228 3.939 4.170 -0.005 0.000 0.242 178 I C 2.504 178.369 176.117 -0.421 0.000 1.091 178 I CA 0.882 62.087 61.300 -0.158 0.000 1.368 178 I CB -0.383 37.392 38.000 -0.374 0.000 1.058 178 I HN 0.171 nan 8.210 nan 0.000 0.410 179 A N -0.108 122.447 122.820 -0.442 0.000 1.902 179 A HA -0.248 4.069 4.320 -0.005 0.000 0.217 179 A C 2.496 179.871 177.584 -0.348 0.000 1.181 179 A CA 2.217 53.965 52.037 -0.481 0.000 0.623 179 A CB -0.871 17.943 19.000 -0.311 0.000 0.818 179 A HN 0.414 nan 8.150 nan 0.000 0.443 180 S N -1.638 113.842 115.700 -0.366 0.000 2.359 180 S HA -0.212 4.255 4.470 -0.005 0.000 0.224 180 S C 1.929 176.247 174.600 -0.470 0.000 1.035 180 S CA 1.837 59.802 58.200 -0.393 0.000 1.018 180 S CB -0.553 62.438 63.200 -0.349 0.000 0.876 180 S HN 0.600 nan 8.310 nan 0.000 0.448 181 Y N 1.419 121.465 120.300 -0.424 0.000 2.263 181 Y HA 0.156 4.702 4.550 -0.005 0.000 0.292 181 Y C 2.722 178.219 175.900 -0.671 0.000 1.130 181 Y CA 0.842 58.595 58.100 -0.578 0.000 1.179 181 Y CB -0.683 37.302 38.460 -0.792 0.000 0.998 181 Y HN 0.389 nan 8.280 nan 0.000 0.532 182 A N -0.482 121.944 122.820 -0.657 0.000 1.933 182 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 182 A C 2.119 179.709 177.584 0.010 0.000 1.175 182 A CA 1.439 53.224 52.037 -0.420 0.000 0.628 182 A CB -0.938 17.693 19.000 -0.616 0.000 0.814 182 A HN 0.413 nan 8.150 nan 0.000 0.444 183 L N -0.930 120.279 121.223 -0.023 0.000 2.046 183 L HA -0.089 4.248 4.340 -0.005 0.000 0.208 183 L C 2.258 179.091 176.870 -0.061 0.000 1.077 183 L CA 1.729 56.562 54.840 -0.013 0.000 0.747 183 L CB -0.563 41.354 42.059 -0.236 0.000 0.896 183 L HN 0.372 nan 8.230 nan 0.000 0.432 184 L N -1.442 119.700 121.223 -0.135 0.000 2.083 184 L HA -0.161 4.176 4.340 -0.005 0.000 0.209 184 L C 2.352 179.267 176.870 0.074 0.000 1.083 184 L CA 1.569 56.373 54.840 -0.060 0.000 0.752 184 L CB -0.498 41.494 42.059 -0.111 0.000 0.899 184 L HN 0.097 nan 8.230 nan 0.000 0.433 185 V N -0.742 119.240 119.914 0.113 0.000 2.343 185 V HA -0.345 3.772 4.120 -0.005 0.000 0.247 185 V C 2.388 178.526 176.094 0.073 0.000 1.051 185 V CA 2.145 64.548 62.300 0.173 0.000 1.036 185 V CB -0.971 30.924 31.823 0.121 0.000 0.654 185 V HN 0.553 nan 8.190 nan 0.000 0.451 186 H N -0.783 118.326 119.070 0.065 0.000 2.353 186 H HA -0.116 4.437 4.556 -0.005 0.000 0.300 186 H C 2.271 177.625 175.328 0.045 0.000 1.090 186 H CA 2.049 58.138 56.048 0.068 0.000 1.327 186 H CB -0.292 29.520 29.762 0.085 0.000 1.383 186 H HN 0.325 nan 8.280 nan 0.000 0.508 187 M N -0.884 118.777 119.600 0.101 0.000 2.099 187 M HA -0.164 4.313 4.480 -0.005 0.000 0.262 187 M C 2.015 178.323 176.300 0.012 0.000 1.067 187 M CA 1.169 56.448 55.300 -0.034 0.000 1.124 187 M CB -0.039 32.371 32.600 -0.315 0.000 1.353 187 M HN 0.224 nan 8.290 nan 0.000 0.410 188 M N 0.274 119.864 119.600 -0.017 0.000 2.082 188 M HA -0.197 4.280 4.480 -0.005 0.000 0.258 188 M C 2.510 178.771 176.300 -0.064 0.000 1.069 188 M CA 2.143 57.392 55.300 -0.085 0.000 1.102 188 M CB -1.386 31.104 32.600 -0.183 0.000 1.336 188 M HN 0.399 nan 8.290 nan 0.000 0.404 189 A N -0.595 122.215 122.820 -0.017 0.000 1.877 189 A HA -0.240 4.077 4.320 -0.005 0.000 0.216 189 A C 2.115 179.708 177.584 0.015 0.000 1.186 189 A CA 1.968 54.000 52.037 -0.008 0.000 0.620 189 A CB -0.930 18.067 19.000 -0.004 0.000 0.822 189 A HN 0.624 nan 8.150 nan 0.000 0.443 190 Q N -1.106 118.729 119.800 0.058 0.000 2.112 190 Q HA -0.251 4.086 4.340 -0.005 0.000 0.206 190 Q C 2.115 178.144 176.000 0.049 0.000 0.987 190 Q CA 1.777 57.625 55.803 0.076 0.000 0.858 190 Q CB -0.124 28.701 28.738 0.146 0.000 0.905 190 Q HN 0.644 nan 8.270 nan 0.000 0.420 191 Q N -0.953 118.875 119.800 0.048 0.000 2.230 191 Q HA -0.079 4.258 4.340 -0.005 0.000 0.202 191 Q C 1.751 177.734 176.000 -0.028 0.000 0.963 191 Q CA 0.886 56.694 55.803 0.008 0.000 0.866 191 Q CB 0.083 28.819 28.738 -0.003 0.000 0.931 191 Q HN 0.462 nan 8.270 nan 0.000 0.452 192 C N 0.886 120.162 119.300 -0.040 0.000 2.855 192 C HA 0.116 4.573 4.460 -0.005 0.000 0.279 192 C C 0.134 175.104 174.990 -0.034 0.000 1.270 192 C CA -0.701 58.287 59.018 -0.051 0.000 1.702 192 C CB -0.536 27.157 27.740 -0.078 0.000 1.949 192 C HN 0.447 nan 8.230 nan 0.000 0.618 193 D N 1.084 121.473 120.400 -0.019 0.000 2.708 193 D HA -0.150 4.488 4.640 -0.005 0.000 0.236 193 D C -0.331 175.963 176.300 -0.010 0.000 1.146 193 D CA 0.885 54.879 54.000 -0.010 0.000 0.662 193 D CB -0.996 39.796 40.800 -0.013 0.000 1.059 193 D HN 0.480 nan 8.370 nan 0.000 0.428 194 L N -0.058 121.160 121.223 -0.009 0.000 2.319 194 L HA 0.353 4.690 4.340 -0.005 0.000 0.267 194 L C 1.091 177.965 176.870 0.005 0.000 1.011 194 L CA -0.967 53.870 54.840 -0.006 0.000 0.818 194 L CB 1.601 43.652 42.059 -0.013 0.000 1.316 194 L HN -0.227 nan 8.230 nan 0.000 0.432 195 E N 0.893 121.099 120.200 0.011 0.000 2.371 195 E HA 0.238 4.585 4.350 -0.005 0.000 0.257 195 E C -0.670 175.934 176.600 0.006 0.000 1.134 195 E CA -0.313 56.096 56.400 0.016 0.000 0.919 195 E CB 1.679 31.393 29.700 0.024 0.000 1.025 195 E HN 0.333 nan 8.360 nan 0.000 0.438 196 V N -0.984 118.920 119.914 -0.017 0.000 2.607 196 V HA 0.705 4.822 4.120 -0.005 0.000 0.289 196 V C 0.633 176.738 176.094 0.019 0.000 1.053 196 V CA -0.043 62.226 62.300 -0.051 0.000 0.996 196 V CB 1.135 32.814 31.823 -0.240 0.000 0.995 196 V HN 0.683 nan 8.190 nan 0.000 0.476 197 G N 2.496 111.331 108.800 0.058 0.000 3.434 197 G HA2 0.392 4.349 3.960 -0.005 0.000 0.197 197 G HA3 0.392 4.349 3.960 -0.005 0.000 0.197 197 G C -0.683 174.288 174.900 0.119 0.000 1.559 197 G CA -0.360 44.800 45.100 0.098 0.000 0.852 197 G HN 0.699 nan 8.290 nan 0.000 0.682 198 D N -0.267 120.220 120.400 0.146 0.000 2.181 198 D HA 0.460 5.097 4.640 -0.005 0.000 0.248 198 D C -1.449 175.002 176.300 0.251 0.000 1.020 198 D CA -0.204 53.893 54.000 0.163 0.000 0.891 198 D CB 2.401 43.254 40.800 0.088 0.000 1.187 198 D HN 0.035 nan 8.370 nan 0.000 0.443 199 F N 1.958 121.992 119.950 0.140 0.000 2.402 199 F HA 0.353 4.877 4.527 -0.006 0.000 0.355 199 F C -1.028 174.889 175.800 0.195 0.000 1.123 199 F CA -0.913 57.180 58.000 0.155 0.000 1.021 199 F CB 0.930 40.027 39.000 0.161 0.000 1.160 199 F HN -0.040 nan 8.300 nan 0.000 0.451 200 V N 6.990 126.629 119.914 -0.457 0.000 2.370 200 V HA 0.140 4.258 4.120 -0.005 0.000 0.283 200 V C -0.986 174.710 176.094 -0.663 0.000 1.023 200 V CA -0.719 61.333 62.300 -0.413 0.000 0.857 200 V CB 1.122 32.796 31.823 -0.249 0.000 0.985 200 V HN 0.825 nan 8.190 nan 0.000 0.443 201 W N 4.837 125.767 121.300 -0.617 0.000 2.349 201 W HA 0.611 5.270 4.660 -0.002 0.000 0.309 201 W C -0.108 176.254 176.519 -0.261 0.000 1.083 201 W CA -0.101 56.971 57.345 -0.455 0.000 1.224 201 W CB 1.432 30.791 29.460 -0.169 0.000 1.256 201 W HN 0.525 nan 8.180 nan 0.000 0.461 202 T N 5.139 119.120 114.554 -0.955 0.000 2.807 202 T HA 0.647 4.994 4.350 -0.005 0.000 0.279 202 T C -0.051 173.695 174.700 -1.590 0.000 0.993 202 T CA -0.426 61.108 62.100 -0.943 0.000 0.970 202 T CB 1.310 69.870 68.868 -0.513 0.000 0.950 202 T HN 0.595 nan 8.240 nan 0.000 0.441 203 G N 0.889 108.825 108.800 -1.441 0.000 2.498 203 G HA2 0.651 4.609 3.960 -0.005 0.000 0.312 203 G HA3 0.651 4.609 3.960 -0.005 0.000 0.312 203 G C 0.387 174.857 174.900 -0.716 0.000 1.230 203 G CA -0.525 43.883 45.100 -1.153 0.000 0.968 203 G HN 0.810 nan 8.290 nan 0.000 0.481 204 G N -0.697 107.786 108.800 -0.528 0.000 2.992 204 G HA2 0.211 4.168 3.960 -0.005 0.000 0.195 204 G HA3 0.211 4.168 3.960 -0.005 0.000 0.195 204 G C -0.158 174.818 174.900 0.126 0.000 2.032 204 G CA 0.055 44.992 45.100 -0.272 0.000 0.831 204 G HN 0.563 nan 8.290 nan 0.000 0.647 205 D N 1.647 122.273 120.400 0.377 0.000 2.383 205 D HA 0.237 4.874 4.640 -0.005 0.000 0.245 205 D C -0.455 176.044 176.300 0.332 0.000 1.263 205 D CA 0.174 54.414 54.000 0.400 0.000 0.936 205 D CB -0.030 40.964 40.800 0.325 0.000 1.053 205 D HN -0.026 nan 8.370 nan 0.000 0.507 206 T N 5.731 120.434 114.554 0.248 0.000 2.743 206 T HA 0.279 4.626 4.350 -0.005 0.000 0.292 206 T C 0.029 174.798 174.700 0.115 0.000 0.972 206 T CA -0.662 61.530 62.100 0.154 0.000 0.967 206 T CB 0.674 69.649 68.868 0.178 0.000 0.926 206 T HN 0.432 nan 8.240 nan 0.000 0.459 207 H N 1.810 120.909 119.070 0.049 0.000 2.907 207 H HA 0.700 5.254 4.556 -0.004 0.000 0.361 207 H C -1.583 173.722 175.328 -0.038 0.000 1.194 207 H CA -1.452 54.573 56.048 -0.038 0.000 1.152 207 H CB 1.337 31.022 29.762 -0.129 0.000 1.867 207 H HN 0.346 nan 8.280 nan 0.000 0.561 208 L N 1.987 123.244 121.223 0.058 0.000 2.381 208 L HA 0.286 4.623 4.340 -0.005 0.000 0.274 208 L C -0.948 175.890 176.870 -0.053 0.000 0.988 208 L CA -0.964 53.917 54.840 0.067 0.000 0.824 208 L CB 1.663 43.746 42.059 0.040 0.000 1.263 208 L HN 0.517 nan 8.230 nan 0.000 0.410 209 Y N 0.903 121.209 120.300 0.010 0.000 2.497 209 Y HA -0.086 4.461 4.550 -0.006 0.000 0.334 209 Y C 1.813 177.606 175.900 -0.179 0.000 1.199 209 Y CA 0.536 58.536 58.100 -0.166 0.000 1.425 209 Y CB 1.216 39.404 38.460 -0.454 0.000 1.291 209 Y HN 0.738 nan 8.280 nan 0.000 0.562 210 S N 0.553 116.258 115.700 0.009 0.000 2.400 210 S HA -0.230 4.237 4.470 -0.005 0.000 0.232 210 S C 1.141 175.740 174.600 -0.001 0.000 1.025 210 S CA 1.356 59.556 58.200 0.000 0.000 0.993 210 S CB -0.395 62.809 63.200 0.007 0.000 0.808 210 S HN 0.845 nan 8.310 nan 0.000 0.478 211 N N 0.943 119.627 118.700 -0.026 0.000 2.362 211 N HA -0.018 4.719 4.740 -0.005 0.000 0.211 211 N C 0.064 175.624 175.510 0.083 0.000 1.170 211 N CA 0.062 53.114 53.050 0.003 0.000 0.828 211 N CB -0.782 37.705 38.487 0.001 0.000 1.034 211 N HN 0.705 nan 8.380 nan 0.000 0.475 212 H N -0.817 118.224 119.070 -0.048 0.000 2.662 212 H HA 0.296 4.850 4.556 -0.004 0.000 0.268 212 H C 1.110 176.299 175.328 -0.231 0.000 1.152 212 H CA -0.598 55.319 56.048 -0.218 0.000 1.072 212 H CB 0.699 30.293 29.762 -0.281 0.000 1.660 212 H HN 0.020 nan 8.280 nan 0.000 0.584 213 M N 0.607 120.208 119.600 0.001 0.000 2.175 213 M HA -0.124 4.353 4.480 -0.005 0.000 0.264 213 M C 1.190 177.538 176.300 0.080 0.000 1.063 213 M CA 1.235 56.544 55.300 0.015 0.000 1.119 213 M CB -0.362 32.289 32.600 0.084 0.000 1.377 213 M HN 0.341 nan 8.290 nan 0.000 0.415 214 D N 0.164 120.598 120.400 0.055 0.000 2.117 214 D HA -0.162 4.475 4.640 -0.005 0.000 0.197 214 D C 2.060 178.372 176.300 0.021 0.000 0.987 214 D CA 1.197 55.238 54.000 0.067 0.000 0.829 214 D CB -0.251 40.562 40.800 0.023 0.000 0.961 214 D HN 0.377 nan 8.370 nan 0.000 0.460 215 Q N -0.062 119.669 119.800 -0.115 0.000 2.167 215 Q HA -0.077 4.260 4.340 -0.005 0.000 0.202 215 Q C 2.278 178.210 176.000 -0.113 0.000 0.970 215 Q CA 1.751 57.434 55.803 -0.199 0.000 0.855 215 Q CB -0.476 27.887 28.738 -0.626 0.000 0.911 215 Q HN 0.455 nan 8.270 nan 0.000 0.438 216 T N -2.974 111.466 114.554 -0.190 0.000 2.896 216 T HA -0.119 4.229 4.350 -0.005 0.000 0.263 216 T C 1.396 176.027 174.700 -0.116 0.000 1.050 216 T CA 1.279 63.334 62.100 -0.075 0.000 1.140 216 T CB -0.444 68.327 68.868 -0.162 0.000 0.877 216 T HN 0.329 nan 8.240 nan 0.000 0.457 217 H N 0.692 119.758 119.070 -0.006 0.000 2.353 217 H HA 0.127 4.679 4.556 -0.006 0.000 0.300 217 H C 2.135 177.467 175.328 0.006 0.000 1.090 217 H CA 1.423 57.469 56.048 -0.003 0.000 1.327 217 H CB -0.217 29.538 29.762 -0.010 0.000 1.383 217 H HN 0.213 nan 8.280 nan 0.000 0.508 218 L N 0.738 122.037 121.223 0.125 0.000 2.046 218 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 218 L C 2.273 179.180 176.870 0.061 0.000 1.077 218 L CA 1.738 56.627 54.840 0.082 0.000 0.747 218 L CB -0.581 41.522 42.059 0.074 0.000 0.896 218 L HN 0.261 nan 8.230 nan 0.000 0.432 219 Q N -0.793 119.061 119.800 0.091 0.000 2.119 219 Q HA -0.154 4.183 4.340 -0.005 0.000 0.201 219 Q C 2.209 178.213 176.000 0.007 0.000 0.972 219 Q CA 1.606 57.449 55.803 0.067 0.000 0.847 219 Q CB -0.167 28.674 28.738 0.172 0.000 0.903 219 Q HN 0.614 nan 8.270 nan 0.000 0.433 220 L N 0.327 121.555 121.223 0.009 0.000 2.353 220 L HA -0.127 4.210 4.340 -0.005 0.000 0.220 220 L C 2.171 179.041 176.870 0.001 0.000 1.133 220 L CA 0.543 55.378 54.840 -0.009 0.000 0.798 220 L CB -0.140 41.910 42.059 -0.016 0.000 0.922 220 L HN 0.174 nan 8.230 nan 0.000 0.445 221 S N -0.754 114.950 115.700 0.007 0.000 2.402 221 S HA -0.061 4.406 4.470 -0.005 0.000 0.229 221 S C 0.919 175.498 174.600 -0.035 0.000 1.021 221 S CA 0.723 58.923 58.200 0.000 0.000 0.974 221 S CB -0.170 63.035 63.200 0.008 0.000 0.800 221 S HN 0.336 nan 8.310 nan 0.000 0.484 222 R N 2.077 122.516 120.500 -0.102 0.000 2.390 222 R HA 0.255 4.592 4.340 -0.005 0.000 0.291 222 R C -0.055 176.167 176.300 -0.129 0.000 1.070 222 R CA -0.029 55.937 56.100 -0.224 0.000 1.014 222 R CB 0.428 30.370 30.300 -0.596 0.000 1.007 222 R HN 0.133 nan 8.270 nan 0.000 0.466 223 E N 4.846 125.026 120.200 -0.033 0.000 2.316 223 E HA 0.114 4.461 4.350 -0.005 0.000 0.275 223 E C -2.006 174.669 176.600 0.125 0.000 1.029 223 E CA -1.771 54.664 56.400 0.059 0.000 0.871 223 E CB 0.829 30.587 29.700 0.098 0.000 1.022 223 E HN 0.388 nan 8.360 nan 0.000 0.418 224 P HA 0.084 nan 4.420 nan 0.000 0.267 224 P C -0.287 177.099 177.300 0.144 0.000 1.200 224 P CA -0.008 63.172 63.100 0.135 0.000 0.772 224 P CB 0.760 32.524 31.700 0.106 0.000 0.855 225 R N 2.619 123.206 120.500 0.144 0.000 2.604 225 R HA 0.461 4.798 4.340 -0.005 0.000 0.287 225 R C -1.955 174.398 176.300 0.089 0.000 0.970 225 R CA -2.245 53.910 56.100 0.091 0.000 0.946 225 R CB 0.186 30.514 30.300 0.047 0.000 1.127 225 R HN 0.390 nan 8.270 nan 0.000 0.473 226 P HA -0.099 nan 4.420 nan 0.000 0.261 226 P C -0.577 176.785 177.300 0.103 0.000 1.173 226 P CA 0.472 63.619 63.100 0.077 0.000 0.760 226 P CB 0.405 32.140 31.700 0.058 0.000 0.783 227 L N 5.711 126.999 121.223 0.108 0.000 2.456 227 L HA 0.173 4.510 4.340 -0.005 0.000 0.272 227 L C -1.111 175.835 176.870 0.127 0.000 1.189 227 L CA -1.619 53.295 54.840 0.124 0.000 0.846 227 L CB -0.077 42.047 42.059 0.108 0.000 1.111 227 L HN 0.337 nan 8.230 nan 0.000 0.475 228 P HA 0.071 nan 4.420 nan 0.000 0.275 228 P C -1.271 176.075 177.300 0.077 0.000 1.270 228 P CA -0.505 62.659 63.100 0.107 0.000 0.791 228 P CB 0.822 32.568 31.700 0.076 0.000 1.089 229 K N 1.039 121.445 120.400 0.011 0.000 2.413 229 K HA 0.310 4.627 4.320 -0.005 0.000 0.257 229 K C -0.873 175.644 176.600 -0.138 0.000 0.946 229 K CA -0.767 55.512 56.287 -0.013 0.000 0.823 229 K CB 0.962 33.466 32.500 0.006 0.000 1.109 229 K HN 0.395 nan 8.250 nan 0.000 0.427 230 L N 6.974 128.059 121.223 -0.230 0.000 2.281 230 L HA 0.335 4.672 4.340 -0.005 0.000 0.285 230 L C -0.736 176.005 176.870 -0.215 0.000 1.074 230 L CA -0.401 54.199 54.840 -0.399 0.000 0.817 230 L CB 0.655 42.259 42.059 -0.759 0.000 1.168 230 L HN 0.734 nan 8.230 nan 0.000 0.434 231 I N 6.288 126.759 120.570 -0.166 0.000 2.406 231 I HA 0.430 4.597 4.170 -0.005 0.000 0.290 231 I C -0.761 175.298 176.117 -0.098 0.000 0.999 231 I CA -0.412 60.830 61.300 -0.097 0.000 1.124 231 I CB 1.359 39.313 38.000 -0.077 0.000 1.289 231 I HN 0.473 nan 8.210 nan 0.000 0.441 232 I N 8.070 128.595 120.570 -0.075 0.000 2.304 232 I HA 0.310 4.477 4.170 -0.005 0.000 0.291 232 I C 0.797 176.833 176.117 -0.137 0.000 1.018 232 I CA -0.539 60.678 61.300 -0.139 0.000 1.260 232 I CB 1.097 39.062 38.000 -0.059 0.000 1.390 232 I HN 0.638 nan 8.210 nan 0.000 0.475 233 K N 5.281 125.572 120.400 -0.181 0.000 2.504 233 K HA 0.053 4.370 4.320 -0.005 0.000 0.195 233 K C 0.696 177.220 176.600 -0.127 0.000 1.036 233 K CA 0.532 56.739 56.287 -0.134 0.000 0.984 233 K CB 0.142 32.562 32.500 -0.133 0.000 0.788 233 K HN 0.502 nan 8.250 nan 0.000 0.488 234 R N 0.954 121.361 120.500 -0.155 0.000 2.643 234 R HA 0.169 4.506 4.340 -0.005 0.000 0.269 234 R C -1.788 174.410 176.300 -0.170 0.000 1.037 234 R CA -0.668 55.339 56.100 -0.154 0.000 0.894 234 R CB 1.528 31.721 30.300 -0.179 0.000 1.238 234 R HN -0.178 nan 8.270 nan 0.000 0.459 235 K N 4.633 124.942 120.400 -0.152 0.000 2.299 235 K HA 0.360 4.677 4.320 -0.005 0.000 0.268 235 K C -2.285 174.165 176.600 -0.250 0.000 1.075 235 K CA -1.777 54.411 56.287 -0.165 0.000 0.936 235 K CB 1.110 33.559 32.500 -0.085 0.000 1.228 235 K HN 0.340 nan 8.250 nan 0.000 0.454 236 P HA -0.051 nan 4.420 nan 0.000 0.269 236 P C 0.121 177.262 177.300 -0.265 0.000 1.217 236 P CA -0.065 62.768 63.100 -0.445 0.000 0.783 236 P CB 0.663 31.872 31.700 -0.819 0.000 0.898 237 E N 0.013 120.110 120.200 -0.172 0.000 2.347 237 E HA -0.044 4.303 4.350 -0.005 0.000 0.196 237 E C 0.120 176.673 176.600 -0.078 0.000 1.008 237 E CA 0.471 56.812 56.400 -0.097 0.000 0.852 237 E CB 0.199 29.865 29.700 -0.058 0.000 0.783 237 E HN 0.530 nan 8.360 nan 0.000 0.505 238 S N -1.736 113.904 115.700 -0.100 0.000 2.636 238 S HA 0.125 4.592 4.470 -0.005 0.000 0.268 238 S C 0.369 174.920 174.600 -0.081 0.000 1.159 238 S CA -0.796 57.350 58.200 -0.091 0.000 0.815 238 S CB 0.488 63.663 63.200 -0.042 0.000 1.130 238 S HN 0.024 nan 8.310 nan 0.000 0.471 239 I N 0.260 120.724 120.570 -0.176 0.000 2.567 239 I HA 0.123 4.290 4.170 -0.005 0.000 0.257 239 I C 0.713 176.825 176.117 -0.008 0.000 1.184 239 I CA 1.320 62.575 61.300 -0.076 0.000 1.451 239 I CB -0.456 37.298 38.000 -0.409 0.000 1.089 239 I HN 0.632 nan 8.210 nan 0.000 0.441 240 F N -0.370 119.708 119.950 0.215 0.000 2.765 240 F HA 0.187 4.711 4.527 -0.005 0.000 0.302 240 F C 1.245 177.139 175.800 0.155 0.000 1.111 240 F CA -0.101 58.006 58.000 0.178 0.000 1.359 240 F CB -0.449 38.619 39.000 0.113 0.000 1.097 240 F HN 0.056 nan 8.300 nan 0.000 0.577 241 D N -0.962 119.570 120.400 0.220 0.000 2.525 241 D HA 0.053 4.690 4.640 -0.005 0.000 0.229 241 D C -0.247 176.047 176.300 -0.010 0.000 1.202 241 D CA 0.115 54.166 54.000 0.085 0.000 0.828 241 D CB -0.058 40.733 40.800 -0.015 0.000 1.008 241 D HN 0.135 nan 8.370 nan 0.000 0.493 242 Y N 0.695 121.053 120.300 0.096 0.000 2.316 242 Y HA 0.395 4.942 4.550 -0.005 0.000 0.324 242 Y C 1.180 177.163 175.900 0.137 0.000 1.267 242 Y CA -0.221 57.926 58.100 0.078 0.000 1.311 242 Y CB 1.161 39.720 38.460 0.165 0.000 1.267 242 Y HN -0.396 nan 8.280 nan 0.000 0.516 243 R N 0.986 121.644 120.500 0.264 0.000 2.795 243 R HA 0.214 4.551 4.340 -0.005 0.000 0.275 243 R C 0.293 176.776 176.300 0.304 0.000 0.981 243 R CA -0.837 55.424 56.100 0.268 0.000 0.917 243 R CB 1.197 31.593 30.300 0.159 0.000 1.202 243 R HN 0.714 nan 8.270 nan 0.000 0.469 244 F N 2.892 122.985 119.950 0.238 0.000 2.115 244 F HA -0.256 4.268 4.527 -0.006 0.000 0.300 244 F C 2.190 178.084 175.800 0.157 0.000 1.092 244 F CA 2.212 60.318 58.000 0.176 0.000 1.245 244 F CB 0.228 39.275 39.000 0.079 0.000 0.995 244 F HN 0.613 nan 8.300 nan 0.000 0.481 245 E N -0.571 119.667 120.200 0.063 0.000 2.409 245 E HA -0.196 4.151 4.350 -0.005 0.000 0.198 245 E C 1.122 177.616 176.600 -0.175 0.000 1.024 245 E CA 1.227 57.593 56.400 -0.056 0.000 0.861 245 E CB -0.814 28.928 29.700 0.070 0.000 0.788 245 E HN 0.450 nan 8.360 nan 0.000 0.521 246 D N 0.257 120.496 120.400 -0.269 0.000 2.348 246 D HA 0.015 4.653 4.640 -0.005 0.000 0.216 246 D C -0.247 175.678 176.300 -0.625 0.000 0.970 246 D CA 0.547 54.265 54.000 -0.470 0.000 0.889 246 D CB -0.177 40.240 40.800 -0.638 0.000 0.912 246 D HN 0.165 nan 8.370 nan 0.000 0.524 247 F N 0.618 120.420 119.950 -0.248 0.000 2.480 247 F HA 0.437 4.960 4.527 -0.006 0.000 0.329 247 F C 0.588 176.191 175.800 -0.328 0.000 1.091 247 F CA -0.828 56.991 58.000 -0.301 0.000 0.972 247 F CB 1.724 40.493 39.000 -0.385 0.000 1.150 247 F HN -0.403 nan 8.300 nan 0.000 0.467 248 E N 2.740 122.868 120.200 -0.120 0.000 2.314 248 E HA 0.509 4.856 4.350 -0.005 0.000 0.272 248 E C -1.373 175.103 176.600 -0.207 0.000 0.884 248 E CA -0.785 55.522 56.400 -0.155 0.000 0.753 248 E CB 2.725 32.356 29.700 -0.116 0.000 1.213 248 E HN 0.308 nan 8.360 nan 0.000 0.432 249 I N 2.265 122.707 120.570 -0.214 0.000 2.354 249 I HA 0.277 4.444 4.170 -0.005 0.000 0.292 249 I C -0.122 175.925 176.117 -0.116 0.000 0.989 249 I CA -0.335 60.812 61.300 -0.255 0.000 1.188 249 I CB 1.439 39.240 38.000 -0.331 0.000 1.342 249 I HN 0.609 nan 8.210 nan 0.000 0.457 250 E N 3.957 124.104 120.200 -0.089 0.000 2.171 250 E HA 0.525 4.872 4.350 -0.005 0.000 0.271 250 E C 0.495 177.107 176.600 0.020 0.000 0.916 250 E CA -0.382 56.002 56.400 -0.027 0.000 0.774 250 E CB 1.418 31.097 29.700 -0.035 0.000 1.128 250 E HN 0.845 nan 8.360 nan 0.000 0.403 251 G N 3.649 112.476 108.800 0.046 0.000 2.182 251 G HA2 -0.301 3.657 3.960 -0.005 0.000 0.248 251 G HA3 -0.301 3.657 3.960 -0.005 0.000 0.248 251 G C -0.878 174.100 174.900 0.129 0.000 1.042 251 G CA 0.387 45.525 45.100 0.064 0.000 0.775 251 G HN 0.478 nan 8.290 nan 0.000 0.501 252 Y N 1.128 121.414 120.300 -0.023 0.000 2.404 252 Y HA 0.574 5.126 4.550 0.003 0.000 0.344 252 Y C -0.322 175.562 175.900 -0.026 0.000 0.970 252 Y CA -1.948 56.140 58.100 -0.020 0.000 1.180 252 Y CB 1.520 39.962 38.460 -0.029 0.000 1.138 252 Y HN 0.118 nan 8.280 nan 0.000 0.510 253 D N 9.175 129.450 120.400 -0.208 0.000 2.412 253 D HA 0.311 4.949 4.640 -0.005 0.000 0.276 253 D C -2.874 173.184 176.300 -0.402 0.000 1.196 253 D CA -2.027 51.794 54.000 -0.298 0.000 0.905 253 D CB 1.006 41.717 40.800 -0.148 0.000 1.081 253 D HN 0.266 nan 8.370 nan 0.000 0.502 254 P HA 0.122 nan 4.420 nan 0.000 0.276 254 P C -0.023 177.115 177.300 -0.269 0.000 1.261 254 P CA -0.308 62.534 63.100 -0.431 0.000 0.800 254 P CB 1.185 32.528 31.700 -0.594 0.000 1.066 255 H N -0.478 118.514 119.070 -0.130 0.000 2.534 255 H HA 0.238 4.795 4.556 0.001 0.000 0.364 255 H C -1.779 173.506 175.328 -0.072 0.000 1.328 255 H CA -1.129 54.876 56.048 -0.071 0.000 1.415 255 H CB -0.439 29.307 29.762 -0.027 0.000 1.573 255 H HN 0.295 nan 8.280 nan 0.000 0.601 256 P HA -0.009 nan 4.420 nan 0.000 0.269 256 P C 0.097 177.423 177.300 0.042 0.000 1.215 256 P CA -0.050 63.074 63.100 0.040 0.000 0.780 256 P CB 0.327 32.056 31.700 0.048 0.000 0.898 257 G N 1.636 110.451 108.800 0.026 0.000 2.491 257 G HA2 0.394 4.351 3.960 -0.005 0.000 0.242 257 G HA3 0.394 4.351 3.960 -0.005 0.000 0.242 257 G C -0.537 174.406 174.900 0.071 0.000 1.266 257 G CA -0.384 44.734 45.100 0.030 0.000 0.844 257 G HN 0.396 nan 8.290 nan 0.000 0.571 258 I N 1.563 122.194 120.570 0.102 0.000 2.433 258 I HA 0.288 4.456 4.170 -0.005 0.000 0.292 258 I C -0.187 176.044 176.117 0.191 0.000 1.001 258 I CA -1.080 60.323 61.300 0.172 0.000 1.119 258 I CB 2.116 40.305 38.000 0.314 0.000 1.289 258 I HN 0.128 nan 8.210 nan 0.000 0.438 259 K N 4.418 124.896 120.400 0.131 0.000 2.174 259 K HA 0.690 5.008 4.320 -0.005 0.000 0.275 259 K C -0.557 176.083 176.600 0.065 0.000 1.015 259 K CA -0.453 55.894 56.287 0.101 0.000 0.933 259 K CB 1.843 34.377 32.500 0.056 0.000 1.025 259 K HN 0.711 nan 8.250 nan 0.000 0.463 260 A N 4.884 127.728 122.820 0.040 0.000 2.340 260 A HA 0.461 4.779 4.320 -0.005 0.000 0.297 260 A C -2.271 175.291 177.584 -0.036 0.000 1.195 260 A CA -1.379 50.559 52.037 -0.165 0.000 0.769 260 A CB 0.546 19.361 19.000 -0.308 0.000 1.163 260 A HN 0.445 nan 8.150 nan 0.000 0.472 261 P HA 0.505 nan 4.420 nan 0.000 0.276 261 P C -0.429 176.948 177.300 0.127 0.000 1.244 261 P CA -0.185 62.957 63.100 0.069 0.000 0.801 261 P CB 1.529 33.258 31.700 0.048 0.000 1.006 262 V N -2.211 117.723 119.914 0.033 0.000 2.735 262 V HA 0.820 4.937 4.120 -0.005 0.000 0.310 262 V C 0.036 176.096 176.094 -0.058 0.000 1.061 262 V CA -1.313 60.963 62.300 -0.040 0.000 0.913 262 V CB 1.064 32.844 31.823 -0.071 0.000 1.005 262 V HN 0.791 nan 8.190 nan 0.000 0.428 263 A N 3.494 126.262 122.820 -0.087 0.000 2.346 263 A HA 0.776 5.093 4.320 -0.005 0.000 0.252 263 A C -0.349 177.202 177.584 -0.055 0.000 1.089 263 A CA -0.082 51.922 52.037 -0.055 0.000 0.797 263 A CB 0.439 19.414 19.000 -0.042 0.000 1.047 263 A HN 0.983 nan 8.150 nan 0.000 0.494 264 I N 0.000 120.546 120.570 -0.039 0.000 2.984 264 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 264 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 264 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494