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 3ojd_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIKLVESGPE LKKPGETVKI ScKASGYIFT NYGMNWVKQA PGKGLKWMGW DATA SEQUENCE ITYTGEPTYS DDFKGRFVFS LETSVRTAYL QLKNEDLATY FcARERRGYL DATA SEQUENCE DFWGQGTTVT VSSATTTPPS VYPLAPGSGA GTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.247 176.300 -0.089 0.000 2.045 1 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 1 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 2 I N 2.500 122.934 120.570 -0.226 0.000 2.496 2 I HA 0.247 4.405 4.170 -0.021 0.000 0.285 2 I C 0.178 176.127 176.117 -0.280 0.000 1.080 2 I CA 0.279 61.338 61.300 -0.401 0.000 1.404 2 I CB 0.599 37.891 38.000 -1.179 0.000 1.403 2 I HN 0.026 nan 8.210 nan 0.000 0.539 3 K N 6.629 126.975 120.400 -0.090 0.000 2.572 3 K HA 0.557 4.864 4.320 -0.021 0.000 0.263 3 K C -2.168 174.474 176.600 0.070 0.000 0.932 3 K CA -0.872 55.442 56.287 0.044 0.000 0.838 3 K CB 1.490 34.027 32.500 0.062 0.000 1.366 3 K HN 0.491 nan 8.250 nan 0.000 0.425 4 L N 2.715 124.003 121.223 0.109 0.000 2.313 4 L HA 0.575 4.903 4.340 -0.021 0.000 0.283 4 L C -0.848 176.069 176.870 0.078 0.000 1.013 4 L CA -1.353 53.538 54.840 0.084 0.000 0.816 4 L CB 1.912 44.018 42.059 0.078 0.000 1.236 4 L HN 0.394 nan 8.230 nan 0.000 0.419 5 V N 2.696 122.637 119.914 0.045 0.000 2.448 5 V HA 0.372 4.479 4.120 -0.021 0.000 0.295 5 V C -0.033 176.087 176.094 0.043 0.000 1.025 5 V CA -0.691 61.638 62.300 0.047 0.000 0.859 5 V CB 1.810 33.650 31.823 0.028 0.000 0.988 5 V HN 0.733 nan 8.190 nan 0.000 0.431 6 E N 1.825 122.065 120.200 0.065 0.000 2.239 6 E HA 0.542 4.880 4.350 -0.021 0.000 0.261 6 E C -0.110 176.531 176.600 0.068 0.000 1.016 6 E CA -0.603 55.845 56.400 0.081 0.000 0.882 6 E CB 1.582 31.349 29.700 0.111 0.000 1.190 6 E HN 0.780 nan 8.360 nan 0.000 0.415 7 S N -0.171 115.578 115.700 0.082 0.000 2.608 7 S HA 0.371 4.829 4.470 -0.021 0.000 0.261 7 S C 0.630 175.260 174.600 0.051 0.000 1.314 7 S CA -0.719 57.520 58.200 0.065 0.000 0.992 7 S CB 0.842 64.090 63.200 0.080 0.000 0.935 7 S HN 0.613 nan 8.310 nan 0.000 0.564 8 G N 0.598 109.418 108.800 0.033 0.000 2.651 8 G HA2 0.459 4.406 3.960 -0.021 0.000 0.260 8 G HA3 0.459 4.406 3.960 -0.021 0.000 0.260 8 G C -2.458 172.453 174.900 0.017 0.000 1.216 8 G CA -1.473 43.637 45.100 0.016 0.000 0.913 8 G HN 0.655 nan 8.290 nan 0.000 0.535 9 P HA 0.109 nan 4.420 nan 0.000 0.266 9 P C -0.635 176.667 177.300 0.004 0.000 1.195 9 P CA 0.396 63.497 63.100 0.001 0.000 0.768 9 P CB 1.050 32.735 31.700 -0.024 0.000 0.838 10 E N 1.940 122.154 120.200 0.023 0.000 2.227 10 E HA 0.455 4.792 4.350 -0.021 0.000 0.268 10 E C -0.766 175.851 176.600 0.028 0.000 0.907 10 E CA -0.968 55.447 56.400 0.025 0.000 0.786 10 E CB 2.261 31.984 29.700 0.038 0.000 1.191 10 E HN 0.402 nan 8.360 nan 0.000 0.411 11 L N 2.721 123.960 121.223 0.027 0.000 2.372 11 L HA 0.414 4.741 4.340 -0.021 0.000 0.274 11 L C -1.276 175.633 176.870 0.065 0.000 0.988 11 L CA -0.463 54.406 54.840 0.049 0.000 0.833 11 L CB 0.839 42.920 42.059 0.037 0.000 1.236 11 L HN 0.337 nan 8.230 nan 0.000 0.410 12 K N 4.197 124.644 120.400 0.078 0.000 2.435 12 K HA 0.529 4.837 4.320 -0.021 0.000 0.251 12 K C -0.909 175.736 176.600 0.075 0.000 0.954 12 K CA -0.847 55.476 56.287 0.061 0.000 0.820 12 K CB 2.901 35.422 32.500 0.034 0.000 1.292 12 K HN 0.529 nan 8.250 nan 0.000 0.436 13 K N 1.512 121.945 120.400 0.055 0.000 2.118 13 K HA 0.371 4.678 4.320 -0.021 0.000 0.264 13 K C -2.417 174.202 176.600 0.032 0.000 1.000 13 K CA -1.825 54.492 56.287 0.050 0.000 0.929 13 K CB 0.213 32.735 32.500 0.035 0.000 1.021 13 K HN 0.167 nan 8.250 nan 0.000 0.463 14 P HA -0.076 nan 4.420 nan 0.000 0.266 14 P C 0.577 177.877 177.300 -0.001 0.000 1.195 14 P CA 0.977 64.087 63.100 0.017 0.000 0.768 14 P CB 0.508 32.219 31.700 0.018 0.000 0.838 15 G N 1.296 110.086 108.800 -0.016 0.000 2.241 15 G HA2 -0.220 3.728 3.960 -0.021 0.000 0.244 15 G HA3 -0.220 3.728 3.960 -0.021 0.000 0.244 15 G C 0.211 175.088 174.900 -0.039 0.000 0.998 15 G CA -0.190 44.893 45.100 -0.029 0.000 0.621 15 G HN 0.546 nan 8.290 nan 0.000 0.519 16 E N 0.051 120.233 120.200 -0.030 0.000 2.385 16 E HA 0.550 4.887 4.350 -0.021 0.000 0.254 16 E C -0.022 176.542 176.600 -0.060 0.000 1.228 16 E CA 0.170 56.548 56.400 -0.036 0.000 0.956 16 E CB 0.979 30.669 29.700 -0.017 0.000 1.116 16 E HN 0.114 nan 8.360 nan 0.000 0.507 17 T N -0.203 114.313 114.554 -0.064 0.000 2.912 17 T HA 0.487 4.824 4.350 -0.021 0.000 0.288 17 T C -1.481 173.174 174.700 -0.074 0.000 1.030 17 T CA -0.670 61.376 62.100 -0.090 0.000 1.020 17 T CB 1.427 70.237 68.868 -0.097 0.000 1.056 17 T HN 0.160 nan 8.240 nan 0.000 0.480 18 V N 3.922 123.779 119.914 -0.094 0.000 2.841 18 V HA 0.730 4.837 4.120 -0.021 0.000 0.310 18 V C -1.244 174.797 176.094 -0.087 0.000 1.090 18 V CA -0.800 61.458 62.300 -0.071 0.000 0.930 18 V CB 2.049 33.839 31.823 -0.055 0.000 1.014 18 V HN 0.953 nan 8.190 nan 0.000 0.425 19 K N 6.385 126.755 120.400 -0.050 0.000 2.413 19 K HA 0.639 4.946 4.320 -0.021 0.000 0.257 19 K C -1.372 175.251 176.600 0.039 0.000 0.946 19 K CA -0.605 55.665 56.287 -0.029 0.000 0.823 19 K CB 1.477 33.955 32.500 -0.037 0.000 1.109 19 K HN 0.704 nan 8.250 nan 0.000 0.427 20 I N 2.890 123.487 120.570 0.044 0.000 2.460 20 I HA 0.226 4.383 4.170 -0.021 0.000 0.298 20 I C 0.234 176.495 176.117 0.240 0.000 0.989 20 I CA -0.706 60.664 61.300 0.116 0.000 1.173 20 I CB 1.952 40.005 38.000 0.088 0.000 1.338 20 I HN 0.625 nan 8.210 nan 0.000 0.456 21 S N 4.270 120.108 115.700 0.229 0.000 2.621 21 S HA 0.614 5.072 4.470 -0.021 0.000 0.302 21 S C -0.735 173.934 174.600 0.115 0.000 1.093 21 S CA -0.711 57.560 58.200 0.118 0.000 1.017 21 S CB 1.966 65.227 63.200 0.101 0.000 1.077 21 S HN 0.792 nan 8.310 nan 0.000 0.517 22 c N 3.022 121.624 118.600 0.003 0.000 2.660 22 c HA 0.543 5.101 4.570 -0.021 0.000 0.336 22 c C -0.774 173.270 174.090 -0.077 0.000 1.058 22 c CA -0.598 55.735 56.329 0.007 0.000 1.368 22 c CB -0.690 41.809 42.510 -0.019 0.000 1.884 22 c HN 1.007 nan 8.230 nan 0.000 0.454 23 K N 4.092 124.450 120.400 -0.070 0.000 2.276 23 K HA 0.644 4.951 4.320 -0.021 0.000 0.285 23 K C 0.160 176.717 176.600 -0.071 0.000 1.062 23 K CA 0.131 56.353 56.287 -0.110 0.000 0.918 23 K CB 1.425 33.873 32.500 -0.086 0.000 1.055 23 K HN 0.776 nan 8.250 nan 0.000 0.477 24 A N 2.151 124.902 122.820 -0.115 0.000 2.320 24 A HA 0.765 5.072 4.320 -0.021 0.000 0.334 24 A C -0.685 176.799 177.584 -0.167 0.000 1.147 24 A CA -0.557 51.451 52.037 -0.049 0.000 0.820 24 A CB 0.998 20.070 19.000 0.119 0.000 1.218 24 A HN 0.697 nan 8.150 nan 0.000 0.482 25 S N -1.050 114.570 115.700 -0.133 0.000 2.587 25 S HA 0.717 5.175 4.470 -0.021 0.000 0.269 25 S C 0.344 174.882 174.600 -0.104 0.000 1.154 25 S CA -0.036 58.065 58.200 -0.165 0.000 0.824 25 S CB 1.071 64.209 63.200 -0.103 0.000 1.118 25 S HN 2.579 nan 8.310 nan 0.000 0.462 26 G N -0.166 108.573 108.800 -0.102 0.000 2.195 26 G HA2 -0.143 3.805 3.960 -0.021 0.000 0.246 26 G HA3 -0.143 3.805 3.960 -0.021 0.000 0.246 26 G C -0.304 174.617 174.900 0.035 0.000 0.984 26 G CA 0.882 45.959 45.100 -0.038 0.000 0.633 26 G HN 1.967 nan 8.290 nan 0.000 0.525 27 Y N -1.727 118.512 120.300 -0.102 0.000 2.705 27 Y HA 0.743 5.282 4.550 -0.019 0.000 0.332 27 Y C -0.219 175.712 175.900 0.052 0.000 1.221 27 Y CA -2.402 55.658 58.100 -0.065 0.000 1.059 27 Y CB 0.602 38.937 38.460 -0.207 0.000 1.298 27 Y HN 0.098 nan 8.280 nan 0.000 0.459 28 I N 3.623 124.328 120.570 0.226 0.000 2.460 28 I HA 0.011 4.169 4.170 -0.021 0.000 0.297 28 I C 0.870 177.128 176.117 0.236 0.000 1.139 28 I CA 0.267 61.669 61.300 0.170 0.000 1.340 28 I CB -0.031 38.090 38.000 0.202 0.000 1.444 28 I HN 0.755 nan 8.210 nan 0.000 0.557 29 F N 5.304 125.118 119.950 -0.228 0.000 2.115 29 F HA -0.329 4.185 4.527 -0.021 0.000 0.300 29 F C 2.597 178.491 175.800 0.157 0.000 1.092 29 F CA 2.354 60.250 58.000 -0.173 0.000 1.245 29 F CB -0.188 38.683 39.000 -0.215 0.000 0.995 29 F HN 0.570 nan 8.300 nan 0.000 0.481 30 T N -2.529 112.117 114.554 0.153 0.000 3.160 30 T HA -0.033 4.305 4.350 -0.021 0.000 0.257 30 T C 1.423 176.166 174.700 0.072 0.000 1.147 30 T CA 0.884 63.052 62.100 0.112 0.000 1.064 30 T CB -0.485 68.548 68.868 0.276 0.000 0.949 30 T HN 0.235 nan 8.240 nan 0.000 0.526 31 N N 0.183 118.917 118.700 0.055 0.000 2.356 31 N HA 0.160 4.887 4.740 -0.021 0.000 0.178 31 N C -0.891 174.352 175.510 -0.445 0.000 1.075 31 N CA 0.279 53.200 53.050 -0.214 0.000 0.889 31 N CB 0.224 38.513 38.487 -0.331 0.000 0.999 31 N HN 0.515 nan 8.380 nan 0.000 0.464 32 Y N -0.079 120.196 120.300 -0.042 0.000 2.409 32 Y HA 0.584 5.121 4.550 -0.021 0.000 0.343 32 Y C 0.998 176.843 175.900 -0.092 0.000 0.973 32 Y CA -1.639 56.393 58.100 -0.114 0.000 1.064 32 Y CB 1.109 39.452 38.460 -0.195 0.000 1.207 32 Y HN -0.183 nan 8.280 nan 0.000 0.452 33 G N 1.968 110.822 108.800 0.091 0.000 2.491 33 G HA2 0.338 4.285 3.960 -0.021 0.000 0.242 33 G HA3 0.338 4.285 3.960 -0.021 0.000 0.242 33 G C -0.741 174.214 174.900 0.092 0.000 1.266 33 G CA -0.413 44.809 45.100 0.203 0.000 0.844 33 G HN 0.503 nan 8.290 nan 0.000 0.571 34 M N 1.540 121.188 119.600 0.081 0.000 2.227 34 M HA 0.423 4.890 4.480 -0.021 0.000 0.335 34 M C -0.711 175.486 176.300 -0.172 0.000 1.053 34 M CA -0.853 54.372 55.300 -0.124 0.000 0.973 34 M CB 1.327 33.822 32.600 -0.175 0.000 1.623 34 M HN 0.436 nan 8.290 nan 0.000 0.434 35 N N 3.117 121.620 118.700 -0.329 0.000 2.430 35 N HA 0.636 5.364 4.740 -0.021 0.000 0.298 35 N C -1.946 173.149 175.510 -0.692 0.000 1.130 35 N CA -0.120 52.740 53.050 -0.316 0.000 0.894 35 N CB 1.055 39.495 38.487 -0.079 0.000 1.209 35 N HN 0.597 nan 8.380 nan 0.000 0.503 36 W N 0.438 121.451 121.300 -0.479 0.000 2.656 36 W HA 0.638 5.286 4.660 -0.019 0.000 0.327 36 W C -0.978 175.386 176.519 -0.258 0.000 1.041 36 W CA -0.650 56.484 57.345 -0.352 0.000 1.229 36 W CB 1.280 30.467 29.460 -0.455 0.000 1.397 36 W HN -0.018 nan 8.180 nan 0.000 0.479 37 V N 3.326 123.363 119.914 0.206 0.000 2.656 37 V HA 0.440 4.548 4.120 -0.021 0.000 0.307 37 V C -0.312 175.997 176.094 0.358 0.000 1.051 37 V CA -1.488 60.963 62.300 0.252 0.000 0.893 37 V CB 1.714 33.753 31.823 0.360 0.000 0.999 37 V HN 0.445 nan 8.190 nan 0.000 0.426 38 K N 3.561 124.086 120.400 0.208 0.000 2.156 38 K HA 0.706 5.013 4.320 -0.021 0.000 0.254 38 K C -0.862 175.807 176.600 0.115 0.000 0.950 38 K CA -0.601 55.728 56.287 0.069 0.000 0.849 38 K CB 1.705 34.272 32.500 0.112 0.000 1.100 38 K HN 0.763 nan 8.250 nan 0.000 0.434 39 Q N 2.826 122.624 119.800 -0.005 0.000 2.526 39 Q HA 0.366 4.693 4.340 -0.021 0.000 0.238 39 Q C -1.716 174.288 176.000 0.007 0.000 0.866 39 Q CA -0.554 55.298 55.803 0.083 0.000 0.801 39 Q CB 1.688 30.555 28.738 0.215 0.000 1.380 39 Q HN 0.790 nan 8.270 nan 0.000 0.446 40 A N 4.495 127.339 122.820 0.040 0.000 2.351 40 A HA 0.599 4.907 4.320 -0.021 0.000 0.257 40 A C -2.338 175.281 177.584 0.057 0.000 1.087 40 A CA -1.193 50.870 52.037 0.044 0.000 0.798 40 A CB -0.078 18.968 19.000 0.077 0.000 1.033 40 A HN 0.586 nan 8.150 nan 0.000 0.488 41 P HA 0.159 nan 4.420 nan 0.000 0.260 41 P C 1.003 178.342 177.300 0.066 0.000 1.172 41 P CA 2.042 65.182 63.100 0.067 0.000 0.760 41 P CB 0.353 32.099 31.700 0.078 0.000 0.773 42 G N 1.497 110.335 108.800 0.063 0.000 2.175 42 G HA2 -0.256 3.692 3.960 -0.021 0.000 0.265 42 G HA3 -0.256 3.692 3.960 -0.021 0.000 0.265 42 G C 0.331 175.264 174.900 0.055 0.000 0.979 42 G CA 0.251 45.385 45.100 0.056 0.000 0.663 42 G HN 0.495 nan 8.290 nan 0.000 0.533 43 K N -0.065 120.372 120.400 0.063 0.000 2.393 43 K HA 0.697 5.005 4.320 -0.021 0.000 0.241 43 K C 0.892 177.535 176.600 0.071 0.000 1.055 43 K CA -0.033 56.294 56.287 0.067 0.000 0.951 43 K CB 0.943 33.489 32.500 0.078 0.000 1.285 43 K HN 0.278 nan 8.250 nan 0.000 0.500 44 G N 0.046 108.893 108.800 0.078 0.000 2.531 44 G HA2 0.490 4.437 3.960 -0.021 0.000 0.313 44 G HA3 0.490 4.437 3.960 -0.021 0.000 0.313 44 G C -0.389 174.578 174.900 0.112 0.000 1.238 44 G CA -0.818 44.329 45.100 0.079 0.000 0.994 44 G HN 0.309 nan 8.290 nan 0.000 0.493 45 L N 0.555 121.846 121.223 0.114 0.000 2.416 45 L HA 0.327 4.655 4.340 -0.021 0.000 0.272 45 L C -0.007 176.987 176.870 0.208 0.000 1.161 45 L CA -0.234 54.707 54.840 0.168 0.000 0.845 45 L CB 0.608 42.761 42.059 0.157 0.000 1.119 45 L HN 0.120 nan 8.230 nan 0.000 0.464 46 K N 3.076 123.626 120.400 0.250 0.000 2.502 46 K HA 0.172 4.479 4.320 -0.021 0.000 0.254 46 K C -1.142 175.642 176.600 0.307 0.000 0.947 46 K CA -0.557 55.912 56.287 0.302 0.000 0.834 46 K CB 1.669 34.380 32.500 0.352 0.000 1.112 46 K HN 0.451 nan 8.250 nan 0.000 0.427 47 W N 4.985 126.380 121.300 0.158 0.000 2.308 47 W HA 0.034 4.681 4.660 -0.021 0.000 0.324 47 W C 0.760 177.322 176.519 0.071 0.000 1.387 47 W CA 0.344 57.760 57.345 0.119 0.000 1.250 47 W CB 0.465 30.001 29.460 0.128 0.000 1.257 47 W HN 0.659 nan 8.180 nan 0.000 0.554 48 M N 4.611 123.867 119.600 -0.574 0.000 2.545 48 M HA 0.312 4.779 4.480 -0.021 0.000 0.264 48 M C 1.129 177.075 176.300 -0.589 0.000 1.155 48 M CA 1.133 55.957 55.300 -0.792 0.000 1.162 48 M CB 0.053 32.168 32.600 -0.809 0.000 1.330 48 M HN 0.600 nan 8.290 nan 0.000 0.479 49 G N -0.166 107.817 108.800 -1.363 0.000 2.350 49 G HA2 0.185 4.133 3.960 -0.021 0.000 0.282 49 G HA3 0.185 4.133 3.960 -0.021 0.000 0.282 49 G C -2.547 171.999 174.900 -0.590 0.000 1.314 49 G CA -0.616 43.754 45.100 -1.217 0.000 0.915 49 G HN 0.360 nan 8.290 nan 0.000 0.499 50 W N -0.756 120.428 121.300 -0.193 0.000 3.074 50 W HA 0.837 5.486 4.660 -0.018 0.000 0.332 50 W C -1.056 175.463 176.519 0.001 0.000 1.253 50 W CA -0.953 56.317 57.345 -0.125 0.000 1.180 50 W CB 0.778 30.319 29.460 0.135 0.000 1.445 50 W HN 0.920 nan 8.180 nan 0.000 0.573 51 I N 0.785 121.312 120.570 -0.073 0.000 4.643 51 I HA 0.506 4.663 4.170 -0.021 0.000 0.173 51 I C 1.227 177.283 176.117 -0.101 0.000 0.757 51 I CA 0.241 61.422 61.300 -0.198 0.000 1.922 51 I CB 1.635 39.663 38.000 0.045 0.000 1.159 51 I HN 0.585 nan 8.210 nan 0.000 0.379 52 T N -2.812 111.769 114.554 0.046 0.000 3.028 52 T HA 0.085 4.423 4.350 -0.021 0.000 0.262 52 T C 1.010 175.738 174.700 0.046 0.000 0.916 52 T CA -0.059 61.994 62.100 -0.079 0.000 0.873 52 T CB -0.327 68.279 68.868 -0.436 0.000 1.232 52 T HN 0.547 nan 8.240 nan 0.000 0.529 53 Y N 3.206 123.498 120.300 -0.014 0.000 2.347 53 Y HA 0.137 4.674 4.550 -0.021 0.000 0.294 53 Y C 2.543 178.460 175.900 0.028 0.000 1.117 53 Y CA 1.680 59.788 58.100 0.013 0.000 1.184 53 Y CB 0.202 38.669 38.460 0.012 0.000 1.047 53 Y HN 0.398 nan 8.280 nan 0.000 0.546 54 T N -4.738 109.828 114.554 0.019 0.000 3.015 54 T HA 0.337 4.675 4.350 -0.021 0.000 0.250 54 T C 1.724 176.401 174.700 -0.038 0.000 1.057 54 T CA 0.609 62.677 62.100 -0.054 0.000 1.066 54 T CB 0.032 68.916 68.868 0.027 0.000 0.959 54 T HN 0.476 nan 8.240 nan 0.000 0.488 55 G N 1.586 110.380 108.800 -0.010 0.000 2.176 55 G HA2 -0.269 3.679 3.960 -0.021 0.000 0.253 55 G HA3 -0.269 3.679 3.960 -0.021 0.000 0.253 55 G C -0.114 174.774 174.900 -0.019 0.000 0.979 55 G CA 0.231 45.337 45.100 0.011 0.000 0.641 55 G HN 0.926 nan 8.290 nan 0.000 0.530 56 E N 2.252 122.413 120.200 -0.065 0.000 2.299 56 E HA 0.413 4.751 4.350 -0.021 0.000 0.272 56 E C -1.976 174.478 176.600 -0.243 0.000 1.043 56 E CA -1.426 54.905 56.400 -0.115 0.000 0.895 56 E CB 1.062 30.700 29.700 -0.103 0.000 1.011 56 E HN 0.304 nan 8.360 nan 0.000 0.432 57 P HA 0.257 nan 4.420 nan 0.000 0.285 57 P C -1.170 175.792 177.300 -0.564 0.000 1.269 57 P CA -0.670 62.187 63.100 -0.404 0.000 0.844 57 P CB 1.713 33.174 31.700 -0.399 0.000 1.094 58 T N 1.622 115.762 114.554 -0.691 0.000 2.949 58 T HA 0.428 4.766 4.350 -0.021 0.000 0.300 58 T C -0.939 173.576 174.700 -0.309 0.000 0.988 58 T CA -0.104 61.757 62.100 -0.399 0.000 0.993 58 T CB 0.080 68.802 68.868 -0.244 0.000 0.984 58 T HN 0.160 nan 8.240 nan 0.000 0.442 59 Y N 1.064 121.396 120.300 0.053 0.000 2.387 59 Y HA 0.607 5.145 4.550 -0.021 0.000 0.330 59 Y C 1.044 177.057 175.900 0.188 0.000 1.133 59 Y CA -0.937 57.184 58.100 0.035 0.000 1.152 59 Y CB 1.280 39.684 38.460 -0.093 0.000 1.215 59 Y HN 0.549 nan 8.280 nan 0.000 0.466 60 S N 1.059 116.998 115.700 0.397 0.000 2.576 60 S HA 0.001 4.458 4.470 -0.021 0.000 0.276 60 S C 0.858 175.671 174.600 0.354 0.000 1.339 60 S CA -0.630 57.861 58.200 0.485 0.000 1.039 60 S CB 0.395 63.954 63.200 0.599 0.000 0.902 60 S HN 0.727 nan 8.310 nan 0.000 0.516 61 D N 2.408 122.968 120.400 0.267 0.000 2.265 61 D HA -0.100 4.527 4.640 -0.021 0.000 0.208 61 D C 0.785 177.135 176.300 0.084 0.000 0.977 61 D CA 1.067 55.162 54.000 0.160 0.000 0.871 61 D CB -0.112 40.763 40.800 0.125 0.000 0.925 61 D HN 0.620 nan 8.370 nan 0.000 0.485 62 D N -0.779 119.664 120.400 0.071 0.000 2.363 62 D HA -0.044 4.583 4.640 -0.021 0.000 0.220 62 D C 0.301 176.270 176.300 -0.551 0.000 0.994 62 D CA 0.336 54.222 54.000 -0.190 0.000 0.890 62 D CB 0.003 40.681 40.800 -0.204 0.000 0.906 62 D HN 0.252 nan 8.370 nan 0.000 0.530 63 F N 0.467 120.382 119.950 -0.059 0.000 2.749 63 F HA 0.269 4.784 4.527 -0.021 0.000 0.380 63 F C 0.604 176.342 175.800 -0.103 0.000 1.365 63 F CA -0.640 57.206 58.000 -0.256 0.000 1.186 63 F CB 0.559 39.244 39.000 -0.526 0.000 1.080 63 F HN -0.485 nan 8.300 nan 0.000 0.513 64 K N -0.324 120.113 120.400 0.062 0.000 2.098 64 K HA 0.625 4.933 4.320 -0.021 0.000 0.261 64 K C 1.054 177.632 176.600 -0.037 0.000 0.987 64 K CA 0.401 56.670 56.287 -0.031 0.000 0.916 64 K CB 1.401 33.906 32.500 0.008 0.000 1.039 64 K HN 0.344 nan 8.250 nan 0.000 0.455 65 G N 1.824 110.532 108.800 -0.153 0.000 5.426 65 G HA2 -0.379 3.569 3.960 -0.021 0.000 0.297 65 G HA3 -0.379 3.569 3.960 -0.021 0.000 0.297 65 G C 0.936 175.724 174.900 -0.186 0.000 1.422 65 G CA 0.238 45.255 45.100 -0.138 0.000 0.938 65 G HN 0.653 nan 8.290 nan 0.000 0.754 66 R N 0.245 120.647 120.500 -0.163 0.000 2.280 66 R HA 0.245 4.573 4.340 -0.021 0.000 0.207 66 R C 0.167 176.107 176.300 -0.600 0.000 1.043 66 R CA 0.626 56.498 56.100 -0.381 0.000 1.006 66 R CB -0.079 29.912 30.300 -0.514 0.000 0.885 66 R HN 0.344 nan 8.270 nan 0.000 0.467 67 F N -0.117 119.640 119.950 -0.322 0.000 2.443 67 F HA 0.380 4.896 4.527 -0.020 0.000 0.335 67 F C 0.040 175.482 175.800 -0.597 0.000 1.104 67 F CA -1.287 56.489 58.000 -0.374 0.000 1.013 67 F CB 1.827 40.668 39.000 -0.266 0.000 1.136 67 F HN -0.369 nan 8.300 nan 0.000 0.470 68 V N 4.877 124.661 119.914 -0.217 0.000 2.569 68 V HA 0.557 4.664 4.120 -0.021 0.000 0.301 68 V C -1.363 174.765 176.094 0.056 0.000 1.044 68 V CA -0.838 61.382 62.300 -0.134 0.000 0.874 68 V CB 0.975 32.737 31.823 -0.101 0.000 1.002 68 V HN 0.635 nan 8.190 nan 0.000 0.424 69 F N 5.528 125.587 119.950 0.180 0.000 2.394 69 F HA 0.787 5.302 4.527 -0.020 0.000 0.340 69 F C 0.883 176.741 175.800 0.097 0.000 1.105 69 F CA -0.159 57.858 58.000 0.029 0.000 1.124 69 F CB 2.081 41.083 39.000 0.003 0.000 1.145 69 F HN 0.784 nan 8.300 nan 0.000 0.505 70 S N 3.048 118.963 115.700 0.359 0.000 2.705 70 S HA 0.896 5.354 4.470 -0.021 0.000 0.280 70 S C -1.288 173.552 174.600 0.400 0.000 1.174 70 S CA -0.932 57.449 58.200 0.302 0.000 0.823 70 S CB 2.317 65.642 63.200 0.209 0.000 1.162 70 S HN 0.568 nan 8.310 nan 0.000 0.487 71 L N -0.065 121.370 121.223 0.354 0.000 2.403 71 L HA 0.708 5.036 4.340 -0.021 0.000 0.253 71 L C -0.833 176.240 176.870 0.339 0.000 1.045 71 L CA -0.587 54.479 54.840 0.376 0.000 0.845 71 L CB 2.260 44.517 42.059 0.329 0.000 1.447 71 L HN 0.922 nan 8.230 nan 0.000 0.411 72 E N -0.531 119.836 120.200 0.279 0.000 3.011 72 E HA 0.164 4.501 4.350 -0.021 0.000 0.315 72 E C -0.206 176.416 176.600 0.037 0.000 1.176 72 E CA 0.016 56.526 56.400 0.182 0.000 0.819 72 E CB 0.994 30.859 29.700 0.275 0.000 1.508 72 E HN 0.706 nan 8.360 nan 0.000 0.381 73 T N -0.345 114.263 114.554 0.090 0.000 2.737 73 T HA -0.244 4.093 4.350 -0.021 0.000 0.269 73 T C 2.000 176.655 174.700 -0.075 0.000 1.040 73 T CA 1.894 64.030 62.100 0.059 0.000 1.142 73 T CB -0.174 68.807 68.868 0.189 0.000 0.861 73 T HN 0.493 nan 8.240 nan 0.000 0.456 74 S N 1.800 117.481 115.700 -0.032 0.000 2.392 74 S HA -0.140 4.317 4.470 -0.021 0.000 0.232 74 S C 1.781 176.322 174.600 -0.098 0.000 1.041 74 S CA 1.474 59.647 58.200 -0.044 0.000 1.026 74 S CB -0.893 62.296 63.200 -0.018 0.000 0.845 74 S HN 0.603 nan 8.310 nan 0.000 0.465 75 V N -2.475 117.355 119.914 -0.141 0.000 2.940 75 V HA 0.517 4.624 4.120 -0.021 0.000 0.366 75 V C 0.263 176.145 176.094 -0.353 0.000 1.353 75 V CA -0.825 61.367 62.300 -0.180 0.000 1.232 75 V CB -1.241 30.523 31.823 -0.098 0.000 1.278 75 V HN 0.405 nan 8.190 nan 0.000 0.546 76 R N 0.039 120.183 120.500 -0.593 0.000 3.184 76 R HA -0.151 4.177 4.340 -0.021 0.000 0.242 76 R C -0.118 175.503 176.300 -1.131 0.000 0.907 76 R CA 1.176 56.493 56.100 -1.306 0.000 0.618 76 R CB -2.313 27.473 30.300 -0.857 0.000 1.016 76 R HN 0.694 nan 8.270 nan 0.000 0.469 77 T N -0.224 113.868 114.554 -0.770 0.000 2.861 77 T HA 0.674 5.011 4.350 -0.021 0.000 0.287 77 T C -0.254 174.279 174.700 -0.280 0.000 1.003 77 T CA -0.326 61.499 62.100 -0.458 0.000 0.977 77 T CB 2.013 70.624 68.868 -0.428 0.000 0.996 77 T HN 0.387 nan 8.240 nan 0.000 0.448 78 A N 2.697 125.426 122.820 -0.152 0.000 2.337 78 A HA 0.853 5.161 4.320 -0.021 0.000 0.329 78 A C -1.594 175.979 177.584 -0.018 0.000 1.146 78 A CA -0.632 51.477 52.037 0.121 0.000 0.800 78 A CB 0.689 19.888 19.000 0.331 0.000 1.220 78 A HN 0.797 nan 8.150 nan 0.000 0.472 79 Y N 0.353 120.880 120.300 0.379 0.000 2.485 79 Y HA 0.623 5.161 4.550 -0.020 0.000 0.345 79 Y C -0.408 175.418 175.900 -0.123 0.000 0.998 79 Y CA -0.925 57.280 58.100 0.176 0.000 1.059 79 Y CB 2.228 40.739 38.460 0.084 0.000 1.234 79 Y HN 0.593 nan 8.280 nan 0.000 0.461 80 L N 3.161 124.218 121.223 -0.277 0.000 2.372 80 L HA 0.536 4.863 4.340 -0.021 0.000 0.274 80 L C -1.028 175.694 176.870 -0.248 0.000 0.988 80 L CA -0.464 54.020 54.840 -0.594 0.000 0.833 80 L CB 1.618 42.862 42.059 -1.358 0.000 1.236 80 L HN 0.765 nan 8.230 nan 0.000 0.410 81 Q N 4.218 123.926 119.800 -0.153 0.000 2.348 81 Q HA 0.882 5.210 4.340 -0.021 0.000 0.271 81 Q C -1.917 173.951 176.000 -0.220 0.000 1.067 81 Q CA -0.784 54.926 55.803 -0.155 0.000 0.839 81 Q CB 1.901 30.566 28.738 -0.121 0.000 1.354 81 Q HN 0.812 nan 8.270 nan 0.000 0.447 82 L N 2.245 123.412 121.223 -0.094 0.000 2.591 82 L HA 0.506 4.834 4.340 -0.021 0.000 0.257 82 L C -1.342 175.523 176.870 -0.009 0.000 0.935 82 L CA -0.789 54.019 54.840 -0.053 0.000 0.873 82 L CB 2.268 44.313 42.059 -0.023 0.000 1.397 82 L HN 0.694 nan 8.230 nan 0.000 0.414 83 K N -0.163 120.253 120.400 0.025 0.000 2.433 83 K HA 0.528 4.836 4.320 -0.021 0.000 0.252 83 K C -0.377 176.269 176.600 0.076 0.000 1.015 83 K CA -0.969 55.343 56.287 0.041 0.000 0.860 83 K CB 1.560 34.081 32.500 0.036 0.000 1.359 83 K HN 0.280 nan 8.250 nan 0.000 0.452 84 N N 1.437 120.180 118.700 0.071 0.000 2.205 84 N HA -0.180 4.547 4.740 -0.021 0.000 0.186 84 N C 1.064 176.639 175.510 0.109 0.000 1.015 84 N CA 1.528 54.631 53.050 0.088 0.000 0.862 84 N CB -0.058 38.471 38.487 0.069 0.000 0.986 84 N HN 0.644 nan 8.380 nan 0.000 0.429 85 E N 0.332 120.597 120.200 0.108 0.000 2.472 85 E HA -0.110 4.228 4.350 -0.021 0.000 0.200 85 E C 0.075 176.793 176.600 0.196 0.000 1.046 85 E CA 0.688 57.166 56.400 0.130 0.000 0.871 85 E CB -0.138 29.627 29.700 0.108 0.000 0.806 85 E HN 0.324 nan 8.360 nan 0.000 0.533 86 D N 0.995 121.528 120.400 0.221 0.000 2.349 86 D HA 0.052 4.680 4.640 -0.021 0.000 0.215 86 D C 0.717 177.222 176.300 0.341 0.000 1.016 86 D CA -0.044 54.162 54.000 0.343 0.000 0.870 86 D CB 0.188 41.153 40.800 0.274 0.000 0.917 86 D HN 0.186 nan 8.370 nan 0.000 0.524 87 L N 1.049 122.406 121.223 0.223 0.000 2.530 87 L HA 0.317 4.644 4.340 -0.021 0.000 0.273 87 L C -0.185 176.770 176.870 0.143 0.000 1.141 87 L CA 0.089 55.042 54.840 0.188 0.000 0.905 87 L CB -0.157 41.992 42.059 0.150 0.000 1.202 87 L HN -0.039 nan 8.230 nan 0.000 0.473 88 A N 3.056 125.940 122.820 0.107 0.000 2.410 88 A HA 0.542 4.849 4.320 -0.021 0.000 0.300 88 A C -0.785 176.684 177.584 -0.192 0.000 1.077 88 A CA -0.613 51.378 52.037 -0.077 0.000 0.610 88 A CB 0.894 19.774 19.000 -0.200 0.000 1.371 88 A HN 0.431 nan 8.150 nan 0.000 0.510 89 T N 0.927 115.303 114.554 -0.297 0.000 2.829 89 T HA 0.638 4.976 4.350 -0.021 0.000 0.282 89 T C -1.458 172.930 174.700 -0.520 0.000 0.990 89 T CA 0.326 62.242 62.100 -0.307 0.000 1.028 89 T CB 0.336 69.038 68.868 -0.276 0.000 0.951 89 T HN 0.357 nan 8.240 nan 0.000 0.460 90 Y N 1.928 122.156 120.300 -0.120 0.000 2.341 90 Y HA 0.588 5.126 4.550 -0.020 0.000 0.338 90 Y C -0.440 175.450 175.900 -0.016 0.000 0.965 90 Y CA -1.185 56.946 58.100 0.052 0.000 1.108 90 Y CB 0.999 39.567 38.460 0.180 0.000 1.180 90 Y HN 0.543 nan 8.280 nan 0.000 0.458 91 F N 2.178 122.353 119.950 0.376 0.000 2.492 91 F HA 0.622 5.139 4.527 -0.016 0.000 0.327 91 F C 0.042 175.831 175.800 -0.019 0.000 1.079 91 F CA -1.181 56.974 58.000 0.258 0.000 0.967 91 F CB 1.201 40.448 39.000 0.413 0.000 1.169 91 F HN 0.500 nan 8.300 nan 0.000 0.472 92 c N 1.116 119.638 118.600 -0.129 0.000 2.376 92 c HA 0.997 5.555 4.570 -0.021 0.000 0.335 92 c C -0.291 173.479 174.090 -0.534 0.000 1.229 92 c CA -0.791 55.046 56.329 -0.819 0.000 1.867 92 c CB 0.271 42.094 42.510 -1.144 0.000 2.319 92 c HN 1.078 nan 8.230 nan 0.000 0.515 93 A N 2.972 125.363 122.820 -0.715 0.000 2.520 93 A HA 0.808 5.115 4.320 -0.021 0.000 0.298 93 A C -0.673 176.596 177.584 -0.525 0.000 1.051 93 A CA -0.606 50.957 52.037 -0.790 0.000 0.690 93 A CB 1.155 19.173 19.000 -1.637 0.000 1.281 93 A HN 1.031 nan 8.150 nan 0.000 0.402 94 R N 1.289 121.568 120.500 -0.369 0.000 2.410 94 R HA 0.339 4.667 4.340 -0.021 0.000 0.288 94 R C -0.626 175.541 176.300 -0.222 0.000 1.051 94 R CA -0.295 55.649 56.100 -0.261 0.000 1.021 94 R CB 0.673 30.786 30.300 -0.312 0.000 1.032 94 R HN 0.829 nan 8.270 nan 0.000 0.481 95 E N 3.281 123.397 120.200 -0.139 0.000 2.316 95 E HA -0.014 4.323 4.350 -0.021 0.000 0.275 95 E C 0.969 177.524 176.600 -0.074 0.000 1.029 95 E CA -0.140 56.211 56.400 -0.082 0.000 0.871 95 E CB 1.161 30.824 29.700 -0.062 0.000 1.022 95 E HN 0.575 nan 8.360 nan 0.000 0.418 96 R N 3.906 124.377 120.500 -0.049 0.000 2.127 96 R HA -0.114 4.214 4.340 -0.021 0.000 0.238 96 R C 0.322 176.606 176.300 -0.027 0.000 1.134 96 R CA 0.594 56.671 56.100 -0.039 0.000 0.975 96 R CB -0.180 30.123 30.300 0.005 0.000 0.865 96 R HN 0.426 nan 8.270 nan 0.000 0.447 97 R N -0.253 120.163 120.500 -0.140 0.000 3.185 97 R HA -0.200 4.127 4.340 -0.021 0.000 0.638 97 R C -0.059 176.006 176.300 -0.392 0.000 0.489 97 R CA 1.017 56.957 56.100 -0.266 0.000 1.925 97 R CB -0.500 29.611 30.300 -0.315 0.000 0.855 97 R HN 0.654 nan 8.270 nan 0.000 0.610 98 G N -0.788 107.724 108.800 -0.481 0.000 2.816 98 G HA2 0.673 4.620 3.960 -0.021 0.000 0.288 98 G HA3 0.673 4.620 3.960 -0.021 0.000 0.288 98 G C -1.409 173.151 174.900 -0.568 0.000 1.334 98 G CA -0.511 44.303 45.100 -0.476 0.000 0.978 98 G HN 0.463 nan 8.290 nan 0.000 0.493 99 Y N -1.517 118.645 120.300 -0.231 0.000 2.794 99 Y HA 0.602 5.139 4.550 -0.023 0.000 0.215 99 Y C -0.064 175.758 175.900 -0.131 0.000 2.025 99 Y CA -0.639 57.370 58.100 -0.152 0.000 1.160 99 Y CB 0.567 38.957 38.460 -0.117 0.000 1.306 99 Y HN 0.226 nan 8.280 nan 0.000 0.472 100 L N 2.178 123.416 121.223 0.024 0.000 2.377 100 L HA 0.314 4.641 4.340 -0.021 0.000 0.270 100 L C -0.552 176.355 176.870 0.061 0.000 0.991 100 L CA -0.428 54.374 54.840 -0.063 0.000 0.851 100 L CB 1.411 43.321 42.059 -0.249 0.000 1.218 100 L HN 0.619 nan 8.230 nan 0.000 0.420 101 D N 1.846 122.216 120.400 -0.050 0.000 2.201 101 D HA -0.029 4.599 4.640 -0.021 0.000 0.209 101 D C 0.228 176.346 176.300 -0.305 0.000 0.961 101 D CA 0.836 54.748 54.000 -0.148 0.000 0.861 101 D CB 0.149 40.826 40.800 -0.205 0.000 0.997 101 D HN 0.137 nan 8.370 nan 0.000 0.486 102 F N -0.263 119.658 119.950 -0.049 0.000 2.444 102 F HA 0.460 4.978 4.527 -0.014 0.000 0.342 102 F C -0.600 175.191 175.800 -0.014 0.000 1.121 102 F CA -1.054 56.951 58.000 0.009 0.000 0.997 102 F CB 1.338 40.270 39.000 -0.112 0.000 1.130 102 F HN -0.213 nan 8.300 nan 0.000 0.454 103 W N 1.512 122.836 121.300 0.040 0.000 2.689 103 W HA 0.670 5.320 4.660 -0.017 0.000 0.340 103 W C 0.379 176.953 176.519 0.091 0.000 1.060 103 W CA -1.193 56.164 57.345 0.021 0.000 1.218 103 W CB 1.448 30.868 29.460 -0.066 0.000 1.410 103 W HN 0.672 nan 8.180 nan 0.000 0.528 104 G N 1.433 110.429 108.800 0.327 0.000 2.651 104 G HA2 0.171 4.119 3.960 -0.021 0.000 0.260 104 G HA3 0.171 4.119 3.960 -0.021 0.000 0.260 104 G C 0.701 175.836 174.900 0.392 0.000 1.216 104 G CA -0.374 44.885 45.100 0.265 0.000 0.913 104 G HN 0.556 nan 8.290 nan 0.000 0.535 105 Q N -0.138 119.820 119.800 0.264 0.000 2.435 105 Q HA 0.226 4.554 4.340 -0.021 0.000 0.207 105 Q C 0.838 176.974 176.000 0.226 0.000 0.956 105 Q CA 0.946 56.904 55.803 0.258 0.000 0.917 105 Q CB -0.202 28.620 28.738 0.140 0.000 0.997 105 Q HN 1.795 nan 8.270 nan 0.000 0.497 106 G N 0.310 109.158 108.800 0.080 0.000 2.712 106 G HA2 -0.130 3.818 3.960 -0.021 0.000 0.686 106 G HA3 -0.130 3.818 3.960 -0.021 0.000 0.686 106 G C -0.917 173.873 174.900 -0.182 0.000 1.181 106 G CA -0.268 44.577 45.100 -0.424 0.000 0.762 106 G HN 0.187 nan 8.290 nan 0.000 0.641 107 T N 2.053 116.526 114.554 -0.135 0.000 2.840 107 T HA 0.645 4.983 4.350 -0.021 0.000 0.287 107 T C 0.286 175.003 174.700 0.028 0.000 0.991 107 T CA -0.154 61.951 62.100 0.008 0.000 0.964 107 T CB 1.529 70.464 68.868 0.112 0.000 0.954 107 T HN 0.787 nan 8.240 nan 0.000 0.438 108 T N 3.123 117.683 114.554 0.010 0.000 2.749 108 T HA 0.420 4.757 4.350 -0.021 0.000 0.295 108 T C 0.113 174.866 174.700 0.088 0.000 0.936 108 T CA -0.450 61.667 62.100 0.029 0.000 1.060 108 T CB 0.614 69.478 68.868 -0.006 0.000 0.904 108 T HN 0.313 nan 8.240 nan 0.000 0.500 109 V N 4.410 124.420 119.914 0.161 0.000 2.347 109 V HA 0.347 4.454 4.120 -0.021 0.000 0.280 109 V C 0.426 176.609 176.094 0.148 0.000 1.021 109 V CA -0.674 61.730 62.300 0.175 0.000 0.847 109 V CB 1.594 33.585 31.823 0.280 0.000 0.990 109 V HN 0.929 nan 8.190 nan 0.000 0.444 110 T N 4.924 119.542 114.554 0.106 0.000 2.749 110 T HA 0.458 4.795 4.350 -0.021 0.000 0.287 110 T C -0.205 174.580 174.700 0.141 0.000 0.970 110 T CA -0.250 61.922 62.100 0.119 0.000 0.980 110 T CB 1.307 70.216 68.868 0.068 0.000 0.924 110 T HN 0.336 nan 8.240 nan 0.000 0.456 111 V N 3.743 123.750 119.914 0.156 0.000 2.311 111 V HA 0.691 4.798 4.120 -0.021 0.000 0.275 111 V C 0.121 176.309 176.094 0.156 0.000 1.022 111 V CA -0.319 62.064 62.300 0.137 0.000 0.830 111 V CB 0.961 32.854 31.823 0.117 0.000 1.012 111 V HN 0.908 nan 8.190 nan 0.000 0.452 112 S N 2.913 118.717 115.700 0.173 0.000 2.588 112 S HA 0.485 4.943 4.470 -0.021 0.000 0.269 112 S C 0.628 175.296 174.600 0.114 0.000 1.157 112 S CA -0.100 58.200 58.200 0.167 0.000 0.824 112 S CB 2.388 65.782 63.200 0.323 0.000 1.126 112 S HN 0.509 nan 8.310 nan 0.000 0.464 113 S N 1.099 116.822 115.700 0.037 0.000 2.492 113 S HA 0.389 4.847 4.470 -0.021 0.000 0.218 113 S C 0.883 175.462 174.600 -0.036 0.000 1.016 113 S CA 0.290 58.495 58.200 0.008 0.000 0.916 113 S CB -0.034 63.157 63.200 -0.015 0.000 0.791 113 S HN 1.017 nan 8.310 nan 0.000 0.513 114 A N 2.732 125.465 122.820 -0.145 0.000 2.555 114 A HA 0.371 4.678 4.320 -0.021 0.000 0.233 114 A C 0.756 178.242 177.584 -0.163 0.000 1.060 114 A CA 0.063 51.891 52.037 -0.348 0.000 0.759 114 A CB -0.138 18.282 19.000 -0.967 0.000 0.995 114 A HN 0.375 nan 8.150 nan 0.000 0.506 115 T N 0.497 114.982 114.554 -0.115 0.000 2.918 115 T HA 0.490 4.827 4.350 -0.021 0.000 0.283 115 T C 0.323 175.168 174.700 0.241 0.000 1.001 115 T CA -0.412 61.730 62.100 0.071 0.000 1.041 115 T CB 0.779 69.671 68.868 0.040 0.000 1.028 115 T HN 0.579 nan 8.240 nan 0.000 0.511 116 T N 3.026 117.751 114.554 0.285 0.000 2.888 116 T HA 0.411 4.748 4.350 -0.021 0.000 0.301 116 T C -0.035 174.831 174.700 0.276 0.000 1.001 116 T CA -0.024 62.280 62.100 0.340 0.000 1.147 116 T CB 0.117 69.112 68.868 0.212 0.000 0.931 116 T HN 0.733 nan 8.240 nan 0.000 0.541 117 T N 6.234 120.999 114.554 0.351 0.000 2.971 117 T HA 0.479 4.816 4.350 -0.021 0.000 0.304 117 T C -2.647 172.225 174.700 0.287 0.000 1.038 117 T CA -1.216 61.036 62.100 0.253 0.000 1.007 117 T CB 2.173 71.156 68.868 0.192 0.000 1.055 117 T HN 0.320 nan 8.240 nan 0.000 0.451 118 P HA 0.386 nan 4.420 nan 0.000 0.276 118 P C -2.796 174.541 177.300 0.062 0.000 1.244 118 P CA -1.712 61.499 63.100 0.185 0.000 0.801 118 P CB 0.232 32.018 31.700 0.142 0.000 1.006 119 P HA 0.211 nan 4.420 nan 0.000 0.281 119 P C -0.618 176.621 177.300 -0.101 0.000 1.264 119 P CA -0.410 62.665 63.100 -0.042 0.000 0.824 119 P CB 0.885 32.483 31.700 -0.170 0.000 1.092 120 S N -0.029 115.561 115.700 -0.182 0.000 2.451 120 S HA 0.411 4.868 4.470 -0.021 0.000 0.301 120 S C -0.252 173.977 174.600 -0.618 0.000 1.116 120 S CA -0.585 57.378 58.200 -0.395 0.000 1.093 120 S CB 0.819 63.733 63.200 -0.477 0.000 1.017 120 S HN 0.183 nan 8.310 nan 0.000 0.482 121 V N 4.672 124.262 119.914 -0.541 0.000 2.384 121 V HA 0.453 4.561 4.120 -0.021 0.000 0.287 121 V C -1.406 174.487 176.094 -0.335 0.000 1.020 121 V CA -0.595 61.471 62.300 -0.391 0.000 0.850 121 V CB 0.549 32.252 31.823 -0.200 0.000 0.987 121 V HN 0.770 nan 8.190 nan 0.000 0.436 122 Y N 5.481 125.794 120.300 0.022 0.000 2.393 122 Y HA 0.599 5.136 4.550 -0.021 0.000 0.341 122 Y C -2.427 173.501 175.900 0.047 0.000 0.988 122 Y CA -3.533 54.588 58.100 0.035 0.000 1.078 122 Y CB 1.651 40.136 38.460 0.040 0.000 1.203 122 Y HN 0.440 nan 8.280 nan 0.000 0.453 123 P HA 0.305 nan 4.420 nan 0.000 0.279 123 P C -0.856 176.537 177.300 0.155 0.000 1.239 123 P CA -0.250 62.953 63.100 0.171 0.000 0.789 123 P CB 0.940 32.734 31.700 0.157 0.000 0.933 124 L N 2.261 123.569 121.223 0.142 0.000 2.337 124 L HA 0.627 4.954 4.340 -0.021 0.000 0.269 124 L C 0.171 177.054 176.870 0.022 0.000 1.018 124 L CA -0.636 54.258 54.840 0.091 0.000 0.876 124 L CB 0.964 43.085 42.059 0.103 0.000 1.236 124 L HN 0.366 nan 8.230 nan 0.000 0.436 125 A N 4.358 127.195 122.820 0.028 0.000 2.324 125 A HA 0.874 5.182 4.320 -0.021 0.000 0.330 125 A C -2.373 175.221 177.584 0.017 0.000 1.165 125 A CA -1.502 50.530 52.037 -0.008 0.000 0.813 125 A CB 0.643 19.727 19.000 0.140 0.000 1.197 125 A HN 0.401 nan 8.150 nan 0.000 0.484 126 P HA 0.198 nan 4.420 nan 0.000 0.270 126 P C 0.534 177.880 177.300 0.075 0.000 1.216 126 P CA 0.339 63.461 63.100 0.036 0.000 0.788 126 P CB 0.419 32.159 31.700 0.066 0.000 0.883 127 G N 0.173 109.005 108.800 0.054 0.000 2.476 127 G HA2 0.269 4.217 3.960 -0.021 0.000 0.269 127 G HA3 0.269 4.217 3.960 -0.021 0.000 0.269 127 G C -0.383 174.554 174.900 0.062 0.000 1.195 127 G CA -0.417 44.715 45.100 0.052 0.000 0.843 127 G HN 0.394 nan 8.290 nan 0.000 0.545 128 S N 0.234 115.967 115.700 0.055 0.000 2.701 128 S HA 0.482 4.939 4.470 -0.021 0.000 0.317 128 S C 1.053 175.675 174.600 0.036 0.000 1.149 128 S CA 0.467 58.697 58.200 0.050 0.000 1.052 128 S CB 0.409 63.634 63.200 0.043 0.000 1.257 128 S HN 1.674 nan 8.310 nan 0.000 0.532 129 G N 1.273 110.096 108.800 0.037 0.000 2.215 129 G HA2 0.062 4.010 3.960 -0.021 0.000 0.187 129 G HA3 0.062 4.010 3.960 -0.021 0.000 0.187 129 G C 0.348 175.265 174.900 0.028 0.000 1.039 129 G CA 0.060 45.177 45.100 0.028 0.000 0.771 129 G HN 0.745 nan 8.290 nan 0.000 0.507 130 A N -0.027 122.816 122.820 0.037 0.000 2.010 130 A HA 0.729 5.036 4.320 -0.021 0.000 0.210 130 A C 2.381 179.988 177.584 0.039 0.000 1.479 130 A CA 1.912 53.970 52.037 0.034 0.000 0.748 130 A CB -0.859 18.164 19.000 0.037 0.000 1.125 130 A HN 2.232 nan 8.150 nan 0.000 0.522 131 G N -0.452 108.381 108.800 0.055 0.000 2.529 131 G HA2 -0.056 3.891 3.960 -0.021 0.000 0.491 131 G HA3 -0.056 3.891 3.960 -0.021 0.000 0.491 131 G C 0.679 175.607 174.900 0.047 0.000 1.387 131 G CA 1.375 46.511 45.100 0.060 0.000 0.928 131 G HN 1.790 nan 8.290 nan 0.000 0.515 132 T N -1.419 113.160 114.554 0.041 0.000 0.541 132 T HA -0.008 4.329 4.350 -0.021 0.000 0.774 132 T C 0.167 174.888 174.700 0.035 0.000 0.992 132 T CA 1.252 63.371 62.100 0.032 0.000 4.077 132 T CB -0.667 68.216 68.868 0.024 0.000 2.303 132 T HN 2.359 nan 8.240 nan 0.000 0.398 133 N N -1.178 117.539 118.700 0.028 0.000 5.725 133 N HA -0.132 4.596 4.740 -0.021 0.000 0.391 133 N C 0.878 176.405 175.510 0.029 0.000 1.466 133 N CA 0.719 53.784 53.050 0.026 0.000 2.340 133 N CB -1.061 37.442 38.487 0.026 0.000 0.615 133 N HN 0.705 nan 8.380 nan 0.000 0.597 134 S N -0.455 115.259 115.700 0.023 0.000 2.371 134 S HA 0.195 4.652 4.470 -0.021 0.000 0.221 134 S C 0.877 175.492 174.600 0.026 0.000 1.036 134 S CA 0.672 58.885 58.200 0.022 0.000 0.965 134 S CB 0.142 63.350 63.200 0.014 0.000 0.845 134 S HN 0.418 nan 8.310 nan 0.000 0.475 135 M N 1.452 121.064 119.600 0.020 0.000 2.598 135 M HA 0.571 5.038 4.480 -0.021 0.000 0.317 135 M C -0.665 175.646 176.300 0.018 0.000 1.201 135 M CA -0.675 54.633 55.300 0.014 0.000 0.971 135 M CB 1.243 33.841 32.600 -0.002 0.000 1.657 135 M HN 0.039 nan 8.290 nan 0.000 0.470 136 V N 1.071 120.988 119.914 0.003 0.000 2.686 136 V HA 0.595 4.703 4.120 -0.021 0.000 0.306 136 V C -0.937 175.089 176.094 -0.112 0.000 1.065 136 V CA -0.202 62.089 62.300 -0.015 0.000 0.894 136 V CB 2.348 34.214 31.823 0.072 0.000 1.004 136 V HN 0.950 nan 8.190 nan 0.000 0.424 137 T N 7.969 122.446 114.554 -0.128 0.000 2.795 137 T HA 0.688 5.025 4.350 -0.021 0.000 0.282 137 T C -0.732 173.814 174.700 -0.256 0.000 0.980 137 T CA -0.256 61.741 62.100 -0.171 0.000 1.012 137 T CB 1.101 69.920 68.868 -0.082 0.000 0.936 137 T HN 0.387 nan 8.240 nan 0.000 0.457 138 L N 1.993 123.001 121.223 -0.358 0.000 2.271 138 L HA 0.984 5.312 4.340 -0.021 0.000 0.265 138 L C 0.691 177.426 176.870 -0.224 0.000 1.013 138 L CA -0.467 54.142 54.840 -0.384 0.000 0.820 138 L CB 1.616 43.317 42.059 -0.597 0.000 1.352 138 L HN 0.875 nan 8.230 nan 0.000 0.443 139 G N -1.230 107.576 108.800 0.010 0.000 2.600 139 G HA2 0.569 4.516 3.960 -0.021 0.000 0.293 139 G HA3 0.569 4.516 3.960 -0.021 0.000 0.293 139 G C -2.196 172.985 174.900 0.469 0.000 1.408 139 G CA -0.341 44.939 45.100 0.299 0.000 0.782 139 G HN 0.606 nan 8.290 nan 0.000 0.482 140 c N -0.450 118.405 118.600 0.424 0.000 2.686 140 c HA 0.703 5.260 4.570 -0.021 0.000 0.318 140 c C -0.879 173.312 174.090 0.169 0.000 1.160 140 c CA -0.594 55.860 56.329 0.209 0.000 1.396 140 c CB 0.981 43.474 42.510 -0.028 0.000 1.924 140 c HN 0.818 nan 8.230 nan 0.000 0.471 141 L N 4.623 125.937 121.223 0.151 0.000 2.305 141 L HA 0.756 5.084 4.340 -0.021 0.000 0.284 141 L C -0.741 176.169 176.870 0.066 0.000 1.013 141 L CA 0.062 54.995 54.840 0.156 0.000 0.819 141 L CB 1.405 43.606 42.059 0.237 0.000 1.227 141 L HN 0.485 nan 8.230 nan 0.000 0.417 142 V N 5.813 125.765 119.914 0.063 0.000 2.293 142 V HA 0.464 4.571 4.120 -0.021 0.000 0.275 142 V C 0.065 176.244 176.094 0.142 0.000 1.021 142 V CA -0.626 61.679 62.300 0.010 0.000 0.815 142 V CB 0.814 32.618 31.823 -0.032 0.000 1.025 142 V HN 0.745 nan 8.190 nan 0.000 0.448 143 K N 2.755 123.194 120.400 0.066 0.000 2.267 143 K HA 0.651 4.958 4.320 -0.021 0.000 0.246 143 K C 0.841 177.510 176.600 0.116 0.000 0.954 143 K CA 0.059 56.421 56.287 0.125 0.000 0.824 143 K CB 1.740 34.333 32.500 0.156 0.000 1.167 143 K HN 0.852 nan 8.250 nan 0.000 0.431 144 G N 2.623 111.473 108.800 0.084 0.000 2.295 144 G HA2 -0.275 3.672 3.960 -0.021 0.000 0.287 144 G HA3 -0.275 3.672 3.960 -0.021 0.000 0.287 144 G C -0.663 174.291 174.900 0.091 0.000 1.055 144 G CA 1.126 46.258 45.100 0.054 0.000 0.922 144 G HN 0.616 nan 8.290 nan 0.000 0.503 145 Y N -2.314 118.010 120.300 0.040 0.000 2.602 145 Y HA 0.890 5.428 4.550 -0.021 0.000 0.330 145 Y C -0.467 175.590 175.900 0.262 0.000 1.114 145 Y CA -3.094 54.993 58.100 -0.022 0.000 1.182 145 Y CB 1.510 39.716 38.460 -0.423 0.000 1.305 145 Y HN 0.467 nan 8.280 nan 0.000 0.502 146 F N 2.701 122.807 119.950 0.260 0.000 2.669 146 F HA 0.540 5.054 4.527 -0.021 0.000 0.315 146 F C -3.065 173.006 175.800 0.452 0.000 1.109 146 F CA -1.746 56.460 58.000 0.343 0.000 1.028 146 F CB 2.132 41.242 39.000 0.182 0.000 1.287 146 F HN 0.484 nan 8.300 nan 0.000 0.452 147 P HA 0.292 nan 4.420 nan 0.000 0.325 147 P C -1.004 176.237 177.300 -0.099 0.000 1.298 147 P CA -0.256 62.402 63.100 -0.736 0.000 0.771 147 P CB 1.379 32.565 31.700 -0.858 0.000 1.389 148 E N 0.156 120.162 120.200 -0.323 0.000 2.374 148 E HA 0.273 4.611 4.350 -0.021 0.000 0.260 148 E C -1.731 174.812 176.600 -0.094 0.000 1.101 148 E CA -1.009 55.265 56.400 -0.210 0.000 0.907 148 E CB -0.031 29.446 29.700 -0.373 0.000 1.014 148 E HN 0.431 nan 8.360 nan 0.000 0.427 149 P HA 0.393 nan 4.420 nan 0.000 0.309 149 P C -0.980 176.287 177.300 -0.055 0.000 1.302 149 P CA -0.579 62.485 63.100 -0.060 0.000 0.835 149 P CB 1.415 33.075 31.700 -0.068 0.000 1.324 150 V N -3.984 115.837 119.914 -0.155 0.000 3.007 150 V HA 0.846 4.953 4.120 -0.021 0.000 0.311 150 V C -0.478 175.520 176.094 -0.160 0.000 1.120 150 V CA -0.748 61.409 62.300 -0.238 0.000 0.980 150 V CB 1.220 32.703 31.823 -0.567 0.000 1.033 150 V HN 0.819 nan 8.190 nan 0.000 0.429 151 T N -0.271 114.195 114.554 -0.146 0.000 2.887 151 T HA 0.859 5.197 4.350 -0.021 0.000 0.288 151 T C -0.837 173.775 174.700 -0.147 0.000 1.021 151 T CA -0.784 61.246 62.100 -0.116 0.000 1.000 151 T CB 1.692 70.506 68.868 -0.091 0.000 1.034 151 T HN 1.138 nan 8.240 nan 0.000 0.467 152 V N 2.918 122.748 119.914 -0.141 0.000 2.612 152 V HA 0.699 4.807 4.120 -0.021 0.000 0.301 152 V C 0.100 176.064 176.094 -0.217 0.000 1.059 152 V CA -0.652 61.519 62.300 -0.215 0.000 0.886 152 V CB 1.673 33.377 31.823 -0.199 0.000 1.007 152 V HN 1.358 nan 8.190 nan 0.000 0.426 153 T N 0.042 114.419 114.554 -0.295 0.000 2.887 153 T HA 0.777 5.115 4.350 -0.021 0.000 0.292 153 T C -1.406 173.070 174.700 -0.372 0.000 1.087 153 T CA -0.783 61.199 62.100 -0.197 0.000 1.009 153 T CB 2.087 70.908 68.868 -0.078 0.000 1.203 153 T HN 0.406 nan 8.240 nan 0.000 0.518 154 W N 0.630 121.916 121.300 -0.023 0.000 2.656 154 W HA 0.562 5.209 4.660 -0.022 0.000 0.327 154 W C -0.107 176.407 176.519 -0.008 0.000 1.041 154 W CA -0.409 56.926 57.345 -0.017 0.000 1.229 154 W CB 0.896 30.341 29.460 -0.025 0.000 1.397 154 W HN 0.787 nan 8.180 nan 0.000 0.479 155 N N 1.933 120.758 118.700 0.207 0.000 2.705 155 N HA -0.239 4.489 4.740 -0.021 0.000 0.255 155 N C 0.212 175.768 175.510 0.077 0.000 1.008 155 N CA 1.596 54.724 53.050 0.132 0.000 0.742 155 N CB -1.590 36.984 38.487 0.144 0.000 0.906 155 N HN 0.534 nan 8.380 nan 0.000 0.541 156 S N -2.585 113.137 115.700 0.036 0.000 3.473 156 S HA -0.170 4.287 4.470 -0.021 0.000 0.339 156 S C 1.413 176.026 174.600 0.022 0.000 1.148 156 S CA 1.859 60.066 58.200 0.012 0.000 0.969 156 S CB -1.497 61.710 63.200 0.012 0.000 0.936 156 S HN 1.614 nan 8.310 nan 0.000 0.530 157 G N -0.417 108.410 108.800 0.044 0.000 2.217 157 G HA2 -0.342 3.606 3.960 -0.021 0.000 0.246 157 G HA3 -0.342 3.606 3.960 -0.021 0.000 0.246 157 G C 0.866 175.797 174.900 0.051 0.000 0.990 157 G CA 0.780 45.907 45.100 0.046 0.000 0.627 157 G HN 1.635 nan 8.290 nan 0.000 0.522 158 S N -0.707 115.027 115.700 0.057 0.000 2.515 158 S HA 0.391 4.848 4.470 -0.021 0.000 0.231 158 S C 0.903 175.534 174.600 0.052 0.000 0.987 158 S CA 0.581 58.810 58.200 0.047 0.000 0.936 158 S CB 0.276 63.504 63.200 0.046 0.000 0.766 158 S HN 0.589 nan 8.310 nan 0.000 0.528 159 L N 2.268 123.540 121.223 0.082 0.000 2.316 159 L HA 0.423 4.750 4.340 -0.021 0.000 0.280 159 L C 0.450 177.359 176.870 0.064 0.000 1.006 159 L CA -0.209 54.670 54.840 0.066 0.000 0.836 159 L CB 1.852 43.971 42.059 0.100 0.000 1.221 159 L HN 0.405 nan 8.230 nan 0.000 0.418 160 S N -0.892 114.813 115.700 0.008 0.000 2.653 160 S HA 0.074 4.532 4.470 -0.021 0.000 0.259 160 S C 0.509 175.069 174.600 -0.066 0.000 1.076 160 S CA -0.152 58.044 58.200 -0.007 0.000 1.051 160 S CB 0.399 63.599 63.200 -0.000 0.000 0.994 160 S HN 0.511 nan 8.310 nan 0.000 0.552 161 S N 1.375 117.031 115.700 -0.072 0.000 2.528 161 S HA 0.586 5.043 4.470 -0.021 0.000 0.277 161 S C 1.193 175.704 174.600 -0.149 0.000 1.297 161 S CA 0.165 58.307 58.200 -0.097 0.000 1.052 161 S CB 0.433 63.594 63.200 -0.066 0.000 0.917 161 S HN 1.684 nan 8.310 nan 0.000 0.492 162 G N 1.214 109.897 108.800 -0.196 0.000 2.143 162 G HA2 -0.204 3.744 3.960 -0.021 0.000 0.248 162 G HA3 -0.204 3.744 3.960 -0.021 0.000 0.248 162 G C -0.094 174.584 174.900 -0.369 0.000 0.991 162 G CA -0.005 44.948 45.100 -0.246 0.000 0.689 162 G HN 1.061 nan 8.290 nan 0.000 0.522 163 V N 1.733 121.405 119.914 -0.403 0.000 2.532 163 V HA 0.670 4.777 4.120 -0.021 0.000 0.295 163 V C -0.002 175.775 176.094 -0.528 0.000 1.041 163 V CA -0.840 61.242 62.300 -0.363 0.000 0.926 163 V CB 1.718 33.457 31.823 -0.139 0.000 0.992 163 V HN 0.363 nan 8.190 nan 0.000 0.457 164 H N 1.802 120.790 119.070 -0.136 0.000 2.924 164 H HA 0.404 4.947 4.556 -0.022 0.000 0.333 164 H C -0.736 174.357 175.328 -0.393 0.000 0.979 164 H CA -0.410 55.444 56.048 -0.324 0.000 1.326 164 H CB 2.112 31.596 29.762 -0.463 0.000 1.600 164 H HN 0.545 nan 8.280 nan 0.000 0.520 165 T N 4.739 119.150 114.554 -0.238 0.000 2.770 165 T HA 0.327 4.665 4.350 -0.021 0.000 0.283 165 T C 0.082 174.636 174.700 -0.243 0.000 0.988 165 T CA -0.544 61.479 62.100 -0.128 0.000 0.957 165 T CB 0.135 69.005 68.868 0.004 0.000 0.930 165 T HN 0.181 nan 8.240 nan 0.000 0.443 166 F N 3.879 123.901 119.950 0.119 0.000 2.410 166 F HA 0.378 4.893 4.527 -0.020 0.000 0.348 166 F C -1.797 174.057 175.800 0.090 0.000 1.106 166 F CA -2.654 55.403 58.000 0.094 0.000 1.163 166 F CB 0.066 39.117 39.000 0.085 0.000 1.129 166 F HN 0.316 nan 8.300 nan 0.000 0.516 167 P HA 0.013 nan 4.420 nan 0.000 0.263 167 P C -0.570 176.849 177.300 0.198 0.000 1.175 167 P CA 0.002 63.202 63.100 0.168 0.000 0.761 167 P CB 0.422 32.206 31.700 0.139 0.000 0.794 168 A N 3.272 126.204 122.820 0.188 0.000 2.483 168 A HA 0.310 4.618 4.320 -0.021 0.000 0.238 168 A C -0.119 177.630 177.584 0.275 0.000 1.070 168 A CA 0.054 52.239 52.037 0.247 0.000 0.770 168 A CB 0.066 19.205 19.000 0.232 0.000 1.008 168 A HN 0.387 nan 8.150 nan 0.000 0.497 169 V N 3.191 123.256 119.914 0.251 0.000 2.540 169 V HA 0.343 4.450 4.120 -0.021 0.000 0.302 169 V C -0.344 175.785 176.094 0.058 0.000 1.035 169 V CA -0.555 61.840 62.300 0.158 0.000 0.873 169 V CB 1.414 33.289 31.823 0.086 0.000 0.992 169 V HN 0.828 nan 8.190 nan 0.000 0.428 170 L N 4.525 125.697 121.223 -0.084 0.000 2.305 170 L HA 0.671 4.999 4.340 -0.021 0.000 0.281 170 L C -0.322 176.421 176.870 -0.211 0.000 1.085 170 L CA 0.408 55.009 54.840 -0.399 0.000 0.813 170 L CB 1.259 43.000 42.059 -0.530 0.000 1.157 170 L HN 0.807 nan 8.230 nan 0.000 0.436 171 Q N 3.095 122.765 119.800 -0.216 0.000 2.295 171 Q HA 0.434 4.762 4.340 -0.021 0.000 0.259 171 Q C -0.410 175.504 176.000 -0.143 0.000 0.966 171 Q CA -0.046 55.677 55.803 -0.133 0.000 0.763 171 Q CB 1.513 30.202 28.738 -0.082 0.000 1.283 171 Q HN 0.672 nan 8.270 nan 0.000 0.445 172 S N 4.332 119.953 115.700 -0.132 0.000 3.706 172 S HA -0.153 4.305 4.470 -0.021 0.000 0.363 172 S C -0.330 174.158 174.600 -0.187 0.000 0.999 172 S CA 0.962 59.084 58.200 -0.131 0.000 1.143 172 S CB -1.284 61.859 63.200 -0.094 0.000 0.902 172 S HN 0.911 nan 8.310 nan 0.000 0.476 173 D N -1.882 118.367 120.400 -0.251 0.000 3.077 173 D HA -0.183 4.444 4.640 -0.021 0.000 0.217 173 D C -0.432 175.637 176.300 -0.385 0.000 1.162 173 D CA 1.303 55.063 54.000 -0.400 0.000 0.943 173 D CB -0.665 39.872 40.800 -0.438 0.000 1.122 173 D HN 0.476 nan 8.370 nan 0.000 0.413 174 L N 0.128 121.195 121.223 -0.261 0.000 2.386 174 L HA 0.441 4.768 4.340 -0.021 0.000 0.271 174 L C -0.337 176.368 176.870 -0.276 0.000 0.993 174 L CA -0.991 53.750 54.840 -0.166 0.000 0.819 174 L CB 1.366 43.364 42.059 -0.102 0.000 1.294 174 L HN -0.118 nan 8.230 nan 0.000 0.414 175 Y N 1.101 121.205 120.300 -0.328 0.000 2.352 175 Y HA 0.647 5.184 4.550 -0.021 0.000 0.326 175 Y C 0.487 176.115 175.900 -0.452 0.000 1.166 175 Y CA -0.144 57.643 58.100 -0.522 0.000 1.182 175 Y CB 1.946 39.749 38.460 -1.095 0.000 1.216 175 Y HN 0.460 nan 8.280 nan 0.000 0.474 176 T N 4.798 119.366 114.554 0.024 0.000 2.916 176 T HA 0.609 4.946 4.350 -0.021 0.000 0.298 176 T C -1.674 173.156 174.700 0.216 0.000 1.031 176 T CA -0.626 61.551 62.100 0.128 0.000 0.993 176 T CB 1.216 70.134 68.868 0.084 0.000 1.045 176 T HN 0.448 nan 8.240 nan 0.000 0.454 177 L N 1.223 122.606 121.223 0.266 0.000 2.469 177 L HA 1.000 5.327 4.340 -0.021 0.000 0.256 177 L C -0.753 176.245 176.870 0.213 0.000 1.006 177 L CA -0.882 54.106 54.840 0.247 0.000 0.832 177 L CB 1.626 43.848 42.059 0.272 0.000 1.421 177 L HN 0.692 nan 8.230 nan 0.000 0.410 178 S N 0.580 116.436 115.700 0.259 0.000 2.661 178 S HA 0.947 5.405 4.470 -0.021 0.000 0.285 178 S C -0.695 174.171 174.600 0.443 0.000 1.138 178 S CA -0.345 58.026 58.200 0.285 0.000 0.855 178 S CB 1.499 64.824 63.200 0.208 0.000 1.136 178 S HN 1.295 nan 8.310 nan 0.000 0.484 179 S N 0.380 116.346 115.700 0.443 0.000 2.536 179 S HA 0.753 5.211 4.470 -0.021 0.000 0.271 179 S C -1.055 173.887 174.600 0.570 0.000 1.134 179 S CA -0.356 58.140 58.200 0.494 0.000 0.897 179 S CB 1.351 64.804 63.200 0.423 0.000 1.094 179 S HN 1.493 nan 8.310 nan 0.000 0.473 180 S N 2.402 118.355 115.700 0.423 0.000 2.566 180 S HA 0.882 5.339 4.470 -0.021 0.000 0.298 180 S C -0.996 173.501 174.600 -0.172 0.000 1.083 180 S CA -0.711 57.600 58.200 0.185 0.000 0.978 180 S CB 1.626 64.996 63.200 0.282 0.000 1.073 180 S HN 1.134 nan 8.310 nan 0.000 0.491 181 V N 1.639 121.241 119.914 -0.519 0.000 2.808 181 V HA 0.716 4.823 4.120 -0.021 0.000 0.308 181 V C -1.157 174.665 176.094 -0.453 0.000 1.099 181 V CA -0.120 61.754 62.300 -0.710 0.000 0.920 181 V CB 2.276 33.210 31.823 -1.482 0.000 1.014 181 V HN 1.139 nan 8.190 nan 0.000 0.425 182 T N 6.183 120.555 114.554 -0.302 0.000 2.786 182 T HA 0.693 5.031 4.350 -0.021 0.000 0.283 182 T C -0.515 174.087 174.700 -0.165 0.000 0.992 182 T CA -0.275 61.708 62.100 -0.194 0.000 0.954 182 T CB 1.278 70.087 68.868 -0.100 0.000 0.934 182 T HN 1.114 nan 8.240 nan 0.000 0.440 183 V N 1.555 121.390 119.914 -0.131 0.000 3.102 183 V HA 0.806 4.914 4.120 -0.021 0.000 0.312 183 V C -3.112 172.979 176.094 -0.005 0.000 1.135 183 V CA -3.485 58.776 62.300 -0.065 0.000 1.022 183 V CB 1.680 33.476 31.823 -0.046 0.000 1.056 183 V HN 0.441 nan 8.190 nan 0.000 0.436 184 P HA 0.138 nan 4.420 nan 0.000 0.264 184 P C 0.969 178.315 177.300 0.077 0.000 1.193 184 P CA 0.617 63.739 63.100 0.036 0.000 0.763 184 P CB 0.860 32.578 31.700 0.030 0.000 0.810 185 S N 1.234 116.981 115.700 0.078 0.000 2.500 185 S HA -0.135 4.323 4.470 -0.021 0.000 0.239 185 S C 1.520 176.174 174.600 0.092 0.000 0.989 185 S CA 1.270 59.540 58.200 0.116 0.000 0.951 185 S CB -1.017 62.238 63.200 0.092 0.000 0.759 185 S HN 0.476 nan 8.310 nan 0.000 0.523 186 S N 0.908 116.644 115.700 0.061 0.000 2.558 186 S HA 0.020 4.477 4.470 -0.021 0.000 0.217 186 S C 1.638 176.262 174.600 0.039 0.000 0.975 186 S CA 0.589 58.811 58.200 0.037 0.000 0.912 186 S CB -0.519 62.695 63.200 0.025 0.000 0.776 186 S HN 0.786 nan 8.310 nan 0.000 0.526 187 T N -3.768 110.830 114.554 0.073 0.000 3.000 187 T HA 0.235 4.572 4.350 -0.021 0.000 0.248 187 T C -0.124 174.653 174.700 0.129 0.000 1.034 187 T CA -0.516 61.632 62.100 0.080 0.000 1.060 187 T CB -0.274 68.642 68.868 0.080 0.000 0.983 187 T HN 0.514 nan 8.240 nan 0.000 0.482 188 W N 3.211 124.508 121.300 -0.004 0.000 2.666 188 W HA 0.573 5.221 4.660 -0.020 0.000 0.334 188 W C -2.350 174.171 176.519 0.004 0.000 1.051 188 W CA -2.534 54.812 57.345 0.002 0.000 1.224 188 W CB 2.199 31.657 29.460 -0.004 0.000 1.405 188 W HN -0.196 nan 8.180 nan 0.000 0.513 189 P HA -0.036 nan 4.420 nan 0.000 0.245 189 P C 0.879 177.870 177.300 -0.515 0.000 1.212 189 P CA 0.776 63.042 63.100 -1.390 0.000 0.774 189 P CB 0.474 31.302 31.700 -1.453 0.000 0.999 190 S N 0.423 115.964 115.700 -0.265 0.000 2.359 190 S HA -0.128 4.330 4.470 -0.021 0.000 0.224 190 S C 0.872 175.436 174.600 -0.061 0.000 1.035 190 S CA 1.229 59.353 58.200 -0.127 0.000 1.018 190 S CB -0.386 62.773 63.200 -0.068 0.000 0.876 190 S HN 0.440 nan 8.310 nan 0.000 0.448 191 E N 1.213 121.411 120.200 -0.004 0.000 2.179 191 E HA 0.333 4.671 4.350 -0.021 0.000 0.275 191 E C -0.847 175.824 176.600 0.119 0.000 0.945 191 E CA -0.404 56.027 56.400 0.052 0.000 0.792 191 E CB 1.162 30.903 29.700 0.068 0.000 1.125 191 E HN 0.023 nan 8.360 nan 0.000 0.397 192 T N 1.625 116.248 114.554 0.115 0.000 2.928 192 T HA 0.132 4.469 4.350 -0.021 0.000 0.305 192 T C -0.100 174.736 174.700 0.226 0.000 1.035 192 T CA -0.160 62.042 62.100 0.170 0.000 1.145 192 T CB 0.357 69.296 68.868 0.119 0.000 0.963 192 T HN 0.108 nan 8.240 nan 0.000 0.545 193 V N 3.969 124.071 119.914 0.312 0.000 2.483 193 V HA 0.661 4.769 4.120 -0.021 0.000 0.297 193 V C 0.231 176.511 176.094 0.309 0.000 1.027 193 V CA -0.807 61.666 62.300 0.289 0.000 0.855 193 V CB 1.861 33.815 31.823 0.219 0.000 0.995 193 V HN 1.126 nan 8.190 nan 0.000 0.424 194 T N 1.931 116.665 114.554 0.300 0.000 2.912 194 T HA 0.542 4.879 4.350 -0.021 0.000 0.299 194 T C -0.353 174.395 174.700 0.080 0.000 1.052 194 T CA -0.690 61.530 62.100 0.200 0.000 0.996 194 T CB 1.442 70.369 68.868 0.099 0.000 1.070 194 T HN 0.998 nan 8.240 nan 0.000 0.465 195 c N 3.122 121.570 118.600 -0.253 0.000 2.341 195 c HA 0.789 5.346 4.570 -0.021 0.000 0.338 195 c C -0.172 173.659 174.090 -0.431 0.000 1.257 195 c CA -0.915 54.924 56.329 -0.817 0.000 1.883 195 c CB -1.022 40.579 42.510 -1.514 0.000 2.334 195 c HN 0.933 nan 8.230 nan 0.000 0.524 196 N N 2.096 120.563 118.700 -0.388 0.000 2.437 196 N HA 0.591 5.318 4.740 -0.021 0.000 0.259 196 N C -0.889 174.473 175.510 -0.246 0.000 0.983 196 N CA -0.404 52.507 53.050 -0.232 0.000 0.937 196 N CB 1.678 40.074 38.487 -0.151 0.000 1.122 196 N HN 0.665 nan 8.380 nan 0.000 0.499 197 V N 0.917 120.709 119.914 -0.204 0.000 2.555 197 V HA 0.887 4.994 4.120 -0.021 0.000 0.302 197 V C -0.246 175.762 176.094 -0.143 0.000 1.038 197 V CA -0.839 61.345 62.300 -0.194 0.000 0.887 197 V CB 1.397 33.095 31.823 -0.208 0.000 0.991 197 V HN 0.766 nan 8.190 nan 0.000 0.434 198 A N 2.548 125.287 122.820 -0.136 0.000 2.422 198 A HA 0.721 5.029 4.320 -0.021 0.000 0.302 198 A C -0.956 176.586 177.584 -0.070 0.000 1.041 198 A CA -0.507 51.475 52.037 -0.091 0.000 0.708 198 A CB 1.311 20.262 19.000 -0.081 0.000 1.257 198 A HN 1.005 nan 8.150 nan 0.000 0.414 199 H N 4.009 122.978 119.070 -0.168 0.000 2.675 199 H HA 0.283 4.827 4.556 -0.021 0.000 0.258 199 H C -2.281 172.984 175.328 -0.105 0.000 1.271 199 H CA -1.975 53.965 56.048 -0.181 0.000 1.462 199 H CB 1.530 31.180 29.762 -0.188 0.000 1.467 199 H HN 0.367 nan 8.280 nan 0.000 0.501 200 P HA -0.241 nan 4.420 nan 0.000 0.217 200 P C 1.485 178.608 177.300 -0.295 0.000 1.162 200 P CA 2.345 65.319 63.100 -0.209 0.000 0.901 200 P CB 0.179 31.788 31.700 -0.151 0.000 0.793 201 A N -0.287 122.237 122.820 -0.493 0.000 1.958 201 A HA -0.232 4.076 4.320 -0.021 0.000 0.221 201 A C 2.156 179.564 177.584 -0.292 0.000 1.178 201 A CA 2.660 54.457 52.037 -0.400 0.000 0.642 201 A CB -1.480 17.253 19.000 -0.446 0.000 0.816 201 A HN 0.395 nan 8.150 nan 0.000 0.453 202 S N -2.766 112.714 115.700 -0.367 0.000 2.554 202 S HA 0.318 4.775 4.470 -0.021 0.000 0.226 202 S C 0.600 175.177 174.600 -0.039 0.000 0.980 202 S CA 0.795 58.956 58.200 -0.066 0.000 0.939 202 S CB -0.125 63.173 63.200 0.164 0.000 0.832 202 S HN 0.808 nan 8.310 nan 0.000 0.486 203 S N 0.882 116.527 115.700 -0.091 0.000 3.521 203 S HA -0.146 4.311 4.470 -0.021 0.000 0.328 203 S C 0.274 174.860 174.600 -0.023 0.000 1.165 203 S CA 1.082 59.250 58.200 -0.054 0.000 0.941 203 S CB -2.406 60.773 63.200 -0.035 0.000 0.951 203 S HN 0.777 nan 8.310 nan 0.000 0.539 204 T N 2.241 116.797 114.554 0.002 0.000 2.884 204 T HA 0.411 4.749 4.350 -0.021 0.000 0.298 204 T C 0.125 174.815 174.700 -0.017 0.000 0.998 204 T CA 0.011 62.120 62.100 0.014 0.000 1.124 204 T CB 0.996 69.898 68.868 0.057 0.000 0.931 204 T HN 0.365 nan 8.240 nan 0.000 0.531 205 K N 3.038 123.421 120.400 -0.029 0.000 2.637 205 K HA 0.537 4.844 4.320 -0.021 0.000 0.248 205 K C -1.861 174.710 176.600 -0.048 0.000 0.971 205 K CA -0.554 55.706 56.287 -0.045 0.000 0.858 205 K CB 1.139 33.616 32.500 -0.039 0.000 1.170 205 K HN 0.373 nan 8.250 nan 0.000 0.443 206 V N 3.617 123.490 119.914 -0.069 0.000 2.540 206 V HA 0.349 4.456 4.120 -0.021 0.000 0.302 206 V C -0.971 175.074 176.094 -0.082 0.000 1.035 206 V CA -0.783 61.475 62.300 -0.069 0.000 0.873 206 V CB 1.891 33.664 31.823 -0.083 0.000 0.992 206 V HN 0.766 nan 8.190 nan 0.000 0.428 207 D N 4.070 124.436 120.400 -0.057 0.000 2.462 207 D HA 0.246 4.873 4.640 -0.021 0.000 0.249 207 D C -0.351 175.931 176.300 -0.031 0.000 1.117 207 D CA -0.580 53.387 54.000 -0.056 0.000 0.900 207 D CB 1.949 42.730 40.800 -0.031 0.000 1.039 207 D HN 0.297 nan 8.370 nan 0.000 0.516 208 K N 2.255 122.626 120.400 -0.048 0.000 2.268 208 K HA 0.122 4.430 4.320 -0.021 0.000 0.276 208 K C -0.179 176.449 176.600 0.047 0.000 1.080 208 K CA -0.643 55.643 56.287 -0.001 0.000 0.910 208 K CB 0.666 33.158 32.500 -0.013 0.000 1.163 208 K HN 0.069 nan 8.250 nan 0.000 0.465 209 K N 5.159 125.610 120.400 0.084 0.000 2.350 209 K HA 0.138 4.445 4.320 -0.021 0.000 0.279 209 K C -0.378 176.334 176.600 0.187 0.000 1.027 209 K CA -0.477 55.894 56.287 0.140 0.000 0.969 209 K CB 0.487 33.063 32.500 0.126 0.000 0.954 209 K HN 0.492 nan 8.250 nan 0.000 0.474 210 I N 6.554 127.281 120.570 0.262 0.000 2.301 210 I HA 0.081 4.239 4.170 -0.021 0.000 0.292 210 I C 0.145 176.541 176.117 0.466 0.000 1.046 210 I CA -0.485 60.991 61.300 0.293 0.000 1.282 210 I CB 0.323 38.435 38.000 0.188 0.000 1.409 210 I HN 0.408 nan 8.210 nan 0.000 0.484 211 V N 5.921 126.054 119.914 0.364 0.000 2.667 211 V HA 0.695 4.803 4.120 -0.021 0.000 0.308 211 V C -2.438 173.887 176.094 0.385 0.000 1.048 211 V CA -2.217 60.285 62.300 0.336 0.000 0.928 211 V CB 1.286 33.211 31.823 0.171 0.000 1.004 211 V HN 0.455 nan 8.190 nan 0.000 0.444 212 P HA 0.253 nan 4.420 nan 0.000 0.270 212 P C -0.239 177.160 177.300 0.165 0.000 1.221 212 P CA -0.039 63.190 63.100 0.214 0.000 0.788 212 P CB 0.403 32.060 31.700 -0.071 0.000 0.904 213 R N 0.000 120.590 120.500 0.150 0.000 2.786 213 R HA 0.000 4.327 4.340 -0.021 0.000 0.208 213 R CA 0.000 56.160 56.100 0.101 0.000 0.921 213 R CB 0.000 30.358 30.300 0.097 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535