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 2ojk_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKHGLTKEMT MKYRMEGCVD GHKFVITGEG IGYPFKGKQA INLCVVEGGP DATA SEQUENCE LPFAEDILSA AFXXXNRVFT EYPQDIVDYF KNSCPAGYTW DRSFLFEDGA DATA SEQUENCE VCICNADITV SVEENCMYHE SKFYGVNFPA DGPVMKKMTD NWEPSCEKII DATA SEQUENCE PVPKQGILKG DVSMYLLLKD GGRLRCQFDT VYKAKSVPRK MPDWHFIQHK DATA SEQUENCE LTREDRSDAK NQKWHLTEHA IASGSALP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.616 174.600 0.026 0.000 1.055 4 S CA 0.000 58.232 58.200 0.053 0.000 1.107 4 S CB 0.000 63.222 63.200 0.037 0.000 0.593 5 K N 2.645 123.069 120.400 0.039 0.000 2.320 5 K HA 0.051 4.371 4.320 0.000 0.000 0.273 5 K C 0.161 176.832 176.600 0.119 0.000 1.146 5 K CA 0.100 56.404 56.287 0.028 0.000 1.144 5 K CB -0.616 31.951 32.500 0.111 0.000 0.878 5 K HN 0.379 nan 8.250 nan 0.000 0.458 6 H N 1.053 120.161 119.070 0.063 0.000 2.921 6 H HA -0.207 4.349 4.556 -0.000 0.000 0.281 6 H C 1.170 176.526 175.328 0.046 0.000 1.165 6 H CA 1.005 57.078 56.048 0.042 0.000 1.151 6 H CB -1.526 28.253 29.762 0.028 0.000 1.311 6 H HN 1.145 nan 8.280 nan 0.000 0.361 7 G N -0.447 108.420 108.800 0.111 0.000 2.143 7 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 7 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 7 G C 0.203 175.169 174.900 0.109 0.000 0.981 7 G CA 0.381 45.538 45.100 0.094 0.000 0.665 7 G HN 0.413 nan 8.290 nan 0.000 0.528 8 L N 1.236 122.550 121.223 0.152 0.000 2.322 8 L HA 0.748 5.088 4.340 0.000 0.000 0.279 8 L C 0.956 177.970 176.870 0.241 0.000 1.036 8 L CA -0.286 54.652 54.840 0.164 0.000 0.807 8 L CB 1.890 44.038 42.059 0.148 0.000 1.226 8 L HN 0.358 nan 8.230 nan 0.000 0.433 9 T N -2.221 112.465 114.554 0.220 0.000 2.940 9 T HA 0.312 4.662 4.350 0.000 0.000 0.288 9 T C 0.619 175.539 174.700 0.367 0.000 1.045 9 T CA -0.841 61.411 62.100 0.253 0.000 1.018 9 T CB 2.159 71.112 68.868 0.141 0.000 1.151 9 T HN 0.416 nan 8.240 nan 0.000 0.529 10 K N 0.298 120.901 120.400 0.338 0.000 2.152 10 K HA -0.007 4.313 4.320 0.000 0.000 0.206 10 K C 0.682 177.493 176.600 0.351 0.000 1.048 10 K CA 1.359 57.895 56.287 0.416 0.000 0.933 10 K CB -0.058 32.598 32.500 0.260 0.000 0.721 10 K HN 0.769 nan 8.250 nan 0.000 0.447 11 E N 0.117 120.425 120.200 0.180 0.000 2.241 11 E HA 0.288 4.638 4.350 0.000 0.000 0.263 11 E C -1.133 175.435 176.600 -0.053 0.000 0.882 11 E CA -0.431 55.936 56.400 -0.054 0.000 0.769 11 E CB 0.842 30.551 29.700 0.015 0.000 1.185 11 E HN 0.057 nan 8.360 nan 0.000 0.415 12 M N 1.729 121.270 119.600 -0.099 0.000 2.690 12 M HA 0.392 4.872 4.480 0.000 0.000 0.302 12 M C -0.035 176.228 176.300 -0.061 0.000 1.234 12 M CA -0.977 54.311 55.300 -0.020 0.000 0.853 12 M CB 2.265 34.903 32.600 0.063 0.000 1.748 12 M HN 0.540 nan 8.290 nan 0.000 0.469 13 T N -0.648 113.875 114.554 -0.051 0.000 2.936 13 T HA 0.862 5.212 4.350 0.000 0.000 0.282 13 T C -0.597 174.037 174.700 -0.110 0.000 1.003 13 T CA -0.775 61.277 62.100 -0.080 0.000 1.005 13 T CB 1.353 70.174 68.868 -0.079 0.000 1.097 13 T HN 0.590 nan 8.240 nan 0.000 0.532 14 M N 0.881 120.389 119.600 -0.152 0.000 2.433 14 M HA 0.500 4.980 4.480 0.000 0.000 0.290 14 M C -0.842 175.255 176.300 -0.338 0.000 1.173 14 M CA -0.464 54.673 55.300 -0.271 0.000 0.905 14 M CB 2.901 35.371 32.600 -0.216 0.000 1.692 14 M HN 0.602 nan 8.290 nan 0.000 0.462 15 K N 1.536 121.602 120.400 -0.557 0.000 2.318 15 K HA 0.746 5.066 4.320 0.000 0.000 0.249 15 K C -1.805 174.529 176.600 -0.442 0.000 0.942 15 K CA -0.784 55.281 56.287 -0.371 0.000 0.808 15 K CB 2.337 34.626 32.500 -0.351 0.000 1.189 15 K HN 0.558 nan 8.250 nan 0.000 0.428 16 Y N 0.308 120.619 120.300 0.018 0.000 2.477 16 Y HA 0.475 5.024 4.550 -0.001 0.000 0.347 16 Y C -0.280 175.715 175.900 0.160 0.000 0.981 16 Y CA -1.042 57.142 58.100 0.140 0.000 1.033 16 Y CB 2.362 40.881 38.460 0.099 0.000 1.245 16 Y HN 0.355 nan 8.280 nan 0.000 0.455 17 R N 3.699 124.425 120.500 0.376 0.000 2.538 17 R HA 0.600 4.940 4.340 0.000 0.000 0.292 17 R C -1.750 174.731 176.300 0.302 0.000 1.008 17 R CA -0.666 55.601 56.100 0.279 0.000 0.896 17 R CB 1.550 31.955 30.300 0.174 0.000 1.187 17 R HN 0.929 nan 8.270 nan 0.000 0.440 18 M N 3.449 123.230 119.600 0.303 0.000 2.383 18 M HA 0.417 4.897 4.480 0.000 0.000 0.325 18 M C -1.386 174.957 176.300 0.071 0.000 1.092 18 M CA -0.375 55.043 55.300 0.197 0.000 0.961 18 M CB 2.025 34.780 32.600 0.258 0.000 1.672 18 M HN 0.633 nan 8.290 nan 0.000 0.438 19 E N 2.161 122.310 120.200 -0.085 0.000 2.227 19 E HA 0.842 5.192 4.350 0.000 0.000 0.268 19 E C -0.749 175.550 176.600 -0.503 0.000 0.907 19 E CA -0.728 55.531 56.400 -0.234 0.000 0.786 19 E CB 2.499 32.117 29.700 -0.135 0.000 1.191 19 E HN 0.914 nan 8.360 nan 0.000 0.411 20 G N 0.116 108.387 108.800 -0.881 0.000 2.550 20 G HA2 0.481 4.441 3.960 0.000 0.000 0.293 20 G HA3 0.481 4.441 3.960 0.000 0.000 0.293 20 G C -1.774 172.633 174.900 -0.822 0.000 1.402 20 G CA -0.437 44.019 45.100 -1.074 0.000 0.784 20 G HN 0.602 nan 8.290 nan 0.000 0.482 21 C N 0.440 119.659 119.300 -0.136 0.000 2.833 21 C HA 0.617 5.077 4.460 0.000 0.000 0.383 21 C C -1.089 174.173 174.990 0.454 0.000 1.058 21 C CA -0.332 58.855 59.018 0.282 0.000 1.259 21 C CB 0.112 28.020 27.740 0.280 0.000 1.726 21 C HN 0.740 nan 8.230 nan 0.000 0.484 22 V N 6.333 126.579 119.914 0.553 0.000 2.409 22 V HA 0.454 4.574 4.120 0.000 0.000 0.291 22 V C -0.034 176.262 176.094 0.337 0.000 1.020 22 V CA -0.056 62.462 62.300 0.362 0.000 0.848 22 V CB 1.584 33.409 31.823 0.004 0.000 0.990 22 V HN 0.950 nan 8.190 nan 0.000 0.430 23 D N 4.797 125.368 120.400 0.285 0.000 2.720 23 D HA -0.218 4.422 4.640 0.000 0.000 0.229 23 D C 1.350 177.783 176.300 0.221 0.000 1.198 23 D CA 1.681 55.818 54.000 0.228 0.000 0.639 23 D CB -0.764 40.173 40.800 0.228 0.000 1.003 23 D HN 1.341 nan 8.370 nan 0.000 0.411 24 G N -0.065 108.863 108.800 0.215 0.000 2.284 24 G HA2 -0.355 3.605 3.960 0.000 0.000 0.247 24 G HA3 -0.355 3.605 3.960 0.000 0.000 0.247 24 G C 0.199 175.238 174.900 0.232 0.000 1.012 24 G CA 0.425 45.637 45.100 0.187 0.000 0.618 24 G HN 0.704 nan 8.290 nan 0.000 0.521 25 H N 2.244 121.453 119.070 0.232 0.000 2.782 25 H HA 0.455 5.012 4.556 0.001 0.000 0.285 25 H C 0.195 175.766 175.328 0.405 0.000 1.093 25 H CA 0.103 56.317 56.048 0.278 0.000 1.410 25 H CB 0.258 30.191 29.762 0.286 0.000 1.439 25 H HN 0.311 nan 8.280 nan 0.000 0.469 26 K N 5.375 125.737 120.400 -0.063 0.000 2.144 26 K HA 0.300 4.620 4.320 0.000 0.000 0.270 26 K C -0.686 175.971 176.600 0.095 0.000 1.005 26 K CA -0.415 55.888 56.287 0.025 0.000 0.932 26 K CB 1.097 33.575 32.500 -0.037 0.000 1.021 26 K HN 0.426 nan 8.250 nan 0.000 0.462 27 F N -2.234 117.746 119.950 0.050 0.000 2.668 27 F HA 0.615 5.143 4.527 0.001 0.000 0.309 27 F C -1.390 174.477 175.800 0.110 0.000 1.117 27 F CA -1.356 56.705 58.000 0.102 0.000 0.951 27 F CB 1.028 40.167 39.000 0.231 0.000 1.323 27 F HN 0.073 nan 8.300 nan 0.000 0.451 28 V N 2.888 122.967 119.914 0.274 0.000 2.623 28 V HA 0.537 4.657 4.120 0.000 0.000 0.304 28 V C -0.537 175.726 176.094 0.283 0.000 1.054 28 V CA -0.622 61.790 62.300 0.185 0.000 0.882 28 V CB 1.763 33.645 31.823 0.099 0.000 1.002 28 V HN 0.735 nan 8.190 nan 0.000 0.424 29 I N 3.940 124.701 120.570 0.318 0.000 2.530 29 I HA 0.685 4.855 4.170 0.000 0.000 0.297 29 I C 0.261 176.490 176.117 0.187 0.000 1.011 29 I CA -0.369 61.090 61.300 0.266 0.000 1.107 29 I CB 2.587 40.829 38.000 0.404 0.000 1.285 29 I HN 0.757 nan 8.210 nan 0.000 0.436 30 T N 1.288 115.882 114.554 0.067 0.000 2.942 30 T HA 0.919 5.269 4.350 0.000 0.000 0.289 30 T C -0.287 174.362 174.700 -0.084 0.000 1.044 30 T CA -0.880 61.254 62.100 0.056 0.000 1.023 30 T CB 2.235 71.135 68.868 0.054 0.000 1.123 30 T HN 0.887 nan 8.240 nan 0.000 0.512 31 G N 0.397 109.183 108.800 -0.024 0.000 2.677 31 G HA2 0.640 4.600 3.960 0.000 0.000 0.291 31 G HA3 0.640 4.600 3.960 0.000 0.000 0.291 31 G C -1.925 173.026 174.900 0.086 0.000 1.435 31 G CA -1.043 43.970 45.100 -0.145 0.000 0.826 31 G HN 1.034 nan 8.290 nan 0.000 0.491 32 E N -1.115 119.090 120.200 0.008 0.000 2.366 32 E HA 0.810 5.160 4.350 0.000 0.000 0.278 32 E C -0.135 176.475 176.600 0.016 0.000 0.923 32 E CA -0.588 55.838 56.400 0.044 0.000 0.761 32 E CB 1.747 31.437 29.700 -0.016 0.000 1.231 32 E HN 1.283 nan 8.360 nan 0.000 0.443 33 G N 0.765 109.584 108.800 0.032 0.000 2.645 33 G HA2 0.604 4.564 3.960 0.000 0.000 0.292 33 G HA3 0.604 4.564 3.960 0.000 0.000 0.292 33 G C -1.501 173.362 174.900 -0.061 0.000 1.415 33 G CA -0.879 44.209 45.100 -0.021 0.000 0.785 33 G HN 0.415 nan 8.290 nan 0.000 0.483 34 I N 0.489 121.004 120.570 -0.092 0.000 2.545 34 I HA 0.706 4.876 4.170 0.000 0.000 0.292 34 I C 0.458 176.427 176.117 -0.247 0.000 1.040 34 I CA -0.596 60.614 61.300 -0.151 0.000 1.068 34 I CB 1.037 38.974 38.000 -0.104 0.000 1.251 34 I HN 0.796 nan 8.210 nan 0.000 0.424 35 G N 4.536 113.138 108.800 -0.329 0.000 2.642 35 G HA2 0.680 4.640 3.960 0.000 0.000 0.293 35 G HA3 0.680 4.640 3.960 0.000 0.000 0.293 35 G C -2.155 172.600 174.900 -0.242 0.000 1.341 35 G CA -0.345 44.579 45.100 -0.294 0.000 0.916 35 G HN 0.380 nan 8.290 nan 0.000 0.474 36 Y N 0.921 121.448 120.300 0.379 0.000 2.749 36 Y HA 0.327 4.878 4.550 0.001 0.000 0.343 36 Y C -1.747 174.333 175.900 0.302 0.000 1.015 36 Y CA -1.785 56.497 58.100 0.303 0.000 1.270 36 Y CB 2.483 41.057 38.460 0.191 0.000 1.097 36 Y HN 0.356 nan 8.280 nan 0.000 0.571 37 P HA -0.192 nan 4.420 nan 0.000 0.216 37 P C 1.021 178.114 177.300 -0.344 0.000 1.153 37 P CA 1.745 64.588 63.100 -0.428 0.000 0.858 37 P CB 0.089 31.256 31.700 -0.888 0.000 0.789 38 F N -0.674 119.364 119.950 0.148 0.000 2.661 38 F HA 0.061 4.588 4.527 0.000 0.000 0.298 38 F C 1.918 177.810 175.800 0.153 0.000 1.137 38 F CA 0.898 58.980 58.000 0.136 0.000 1.454 38 F CB -0.540 38.526 39.000 0.110 0.000 1.103 38 F HN -0.140 nan 8.300 nan 0.000 0.577 39 K N -0.208 120.371 120.400 0.299 0.000 2.354 39 K HA 0.261 4.581 4.320 0.000 0.000 0.194 39 K C 1.154 177.904 176.600 0.251 0.000 1.038 39 K CA 0.514 56.939 56.287 0.230 0.000 1.052 39 K CB 0.405 33.001 32.500 0.159 0.000 0.861 39 K HN 0.179 nan 8.250 nan 0.000 0.535 40 G N 2.792 111.757 108.800 0.276 0.000 2.298 40 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 40 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 40 G C -0.614 174.504 174.900 0.363 0.000 1.075 40 G CA 0.316 45.604 45.100 0.313 0.000 0.960 40 G HN 0.207 nan 8.290 nan 0.000 0.502 41 K N -0.076 120.543 120.400 0.364 0.000 2.427 41 K HA 0.616 4.936 4.320 0.000 0.000 0.252 41 K C 0.030 176.721 176.600 0.153 0.000 0.931 41 K CA -0.783 55.643 56.287 0.232 0.000 0.793 41 K CB 1.919 34.504 32.500 0.141 0.000 1.211 41 K HN 0.586 nan 8.250 nan 0.000 0.426 42 Q N 0.450 120.238 119.800 -0.020 0.000 2.418 42 Q HA 0.803 5.143 4.340 0.000 0.000 0.282 42 Q C -1.825 174.097 176.000 -0.130 0.000 1.044 42 Q CA -1.323 54.338 55.803 -0.237 0.000 0.813 42 Q CB 2.333 30.678 28.738 -0.655 0.000 1.428 42 Q HN 0.544 nan 8.270 nan 0.000 0.402 43 A N 2.665 125.396 122.820 -0.148 0.000 2.408 43 A HA 0.785 5.105 4.320 0.000 0.000 0.295 43 A C -0.864 176.577 177.584 -0.238 0.000 1.040 43 A CA -0.691 51.243 52.037 -0.171 0.000 0.707 43 A CB 1.058 20.079 19.000 0.036 0.000 1.235 43 A HN 0.854 nan 8.150 nan 0.000 0.418 44 I N -0.579 119.723 120.570 -0.446 0.000 3.095 44 I HA 0.679 4.849 4.170 0.000 0.000 0.310 44 I C -1.695 174.142 176.117 -0.466 0.000 1.196 44 I CA -1.102 59.963 61.300 -0.392 0.000 0.985 44 I CB 2.616 40.335 38.000 -0.469 0.000 1.250 44 I HN 0.442 nan 8.210 nan 0.000 0.446 45 N N 4.091 122.580 118.700 -0.350 0.000 2.399 45 N HA 0.617 5.357 4.740 0.000 0.000 0.284 45 N C -1.347 173.854 175.510 -0.515 0.000 1.025 45 N CA -0.336 52.531 53.050 -0.304 0.000 0.885 45 N CB 2.612 41.040 38.487 -0.097 0.000 1.339 45 N HN 0.538 nan 8.380 nan 0.000 0.487 46 L N 0.596 121.351 121.223 -0.780 0.000 2.330 46 L HA 0.659 4.999 4.340 0.000 0.000 0.271 46 L C -0.094 176.391 176.870 -0.642 0.000 1.013 46 L CA -0.871 53.396 54.840 -0.956 0.000 0.816 46 L CB 2.040 43.049 42.059 -1.749 0.000 1.287 46 L HN 0.461 nan 8.230 nan 0.000 0.435 47 C N 2.346 121.402 119.300 -0.407 0.000 2.446 47 C HA 0.621 5.082 4.460 0.000 0.000 0.329 47 C C -0.296 174.658 174.990 -0.060 0.000 1.166 47 C CA -0.543 58.370 59.018 -0.175 0.000 1.341 47 C CB 1.010 28.688 27.740 -0.103 0.000 1.970 47 C HN 0.549 nan 8.230 nan 0.000 0.452 48 V N 7.178 127.120 119.914 0.046 0.000 2.455 48 V HA 0.207 4.327 4.120 0.000 0.000 0.273 48 V C 0.780 176.934 176.094 0.100 0.000 1.045 48 V CA 0.352 62.729 62.300 0.128 0.000 0.976 48 V CB 1.263 33.191 31.823 0.175 0.000 0.993 48 V HN 0.841 nan 8.190 nan 0.000 0.475 49 V N 3.980 123.963 119.914 0.115 0.000 3.570 49 V HA 0.264 4.384 4.120 0.000 0.000 0.257 49 V C 0.592 176.742 176.094 0.092 0.000 1.272 49 V CA 0.709 63.061 62.300 0.086 0.000 1.079 49 V CB 0.393 32.261 31.823 0.075 0.000 0.829 49 V HN 0.953 nan 8.190 nan 0.000 0.454 50 E N -1.220 119.056 120.200 0.127 0.000 2.343 50 E HA 0.515 4.865 4.350 0.000 0.000 0.278 50 E C 0.425 177.122 176.600 0.163 0.000 0.910 50 E CA -0.013 56.455 56.400 0.113 0.000 0.757 50 E CB 1.956 31.707 29.700 0.085 0.000 1.218 50 E HN 0.122 nan 8.360 nan 0.000 0.435 51 G N 1.550 110.429 108.800 0.131 0.000 2.148 51 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 51 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 51 G C 0.437 175.506 174.900 0.282 0.000 0.981 51 G CA -0.048 45.157 45.100 0.174 0.000 0.670 51 G HN 0.729 nan 8.290 nan 0.000 0.528 52 G N 0.356 109.253 108.800 0.162 0.000 2.476 52 G HA2 0.674 4.634 3.960 0.000 0.000 0.269 52 G HA3 0.674 4.634 3.960 0.000 0.000 0.269 52 G C -1.039 173.892 174.900 0.053 0.000 1.195 52 G CA -0.327 44.823 45.100 0.083 0.000 0.843 52 G HN 0.354 nan 8.290 nan 0.000 0.545 53 P HA 0.205 nan 4.420 nan 0.000 0.271 53 P C -0.065 177.105 177.300 -0.216 0.000 1.218 53 P CA -0.353 62.690 63.100 -0.096 0.000 0.780 53 P CB 1.125 32.760 31.700 -0.108 0.000 0.901 54 L N 4.404 125.403 121.223 -0.374 0.000 2.456 54 L HA 0.096 4.436 4.340 0.000 0.000 0.272 54 L C -0.916 175.500 176.870 -0.756 0.000 1.189 54 L CA -1.324 53.063 54.840 -0.754 0.000 0.846 54 L CB 0.099 41.426 42.059 -1.221 0.000 1.111 54 L HN 0.339 nan 8.230 nan 0.000 0.475 55 P HA -0.004 nan 4.420 nan 0.000 0.249 55 P C -0.457 176.626 177.300 -0.362 0.000 1.229 55 P CA 0.552 63.366 63.100 -0.476 0.000 0.788 55 P CB -0.002 31.483 31.700 -0.357 0.000 1.072 56 F N -1.600 118.127 119.950 -0.372 0.000 2.598 56 F HA 0.813 5.339 4.527 -0.001 0.000 0.327 56 F C -0.017 175.550 175.800 -0.388 0.000 1.057 56 F CA -2.679 55.083 58.000 -0.396 0.000 0.957 56 F CB 0.141 38.837 39.000 -0.507 0.000 1.278 56 F HN -0.227 nan 8.300 nan 0.000 0.484 57 A N 1.497 124.239 122.820 -0.130 0.000 2.573 57 A HA 0.069 4.389 4.320 0.000 0.000 0.250 57 A C 1.150 178.632 177.584 -0.171 0.000 1.049 57 A CA 0.061 51.987 52.037 -0.185 0.000 0.767 57 A CB -0.647 18.261 19.000 -0.154 0.000 0.965 57 A HN 0.975 nan 8.150 nan 0.000 0.514 58 E N 1.891 121.830 120.200 -0.435 0.000 2.147 58 E HA -0.244 4.106 4.350 0.000 0.000 0.199 58 E C 0.771 177.248 176.600 -0.204 0.000 1.005 58 E CA 1.566 57.575 56.400 -0.650 0.000 0.810 58 E CB -0.062 28.793 29.700 -1.409 0.000 0.736 58 E HN 0.775 nan 8.360 nan 0.000 0.460 59 D N 0.779 121.118 120.400 -0.102 0.000 2.190 59 D HA -0.185 4.455 4.640 0.000 0.000 0.200 59 D C 2.081 178.671 176.300 0.483 0.000 0.992 59 D CA 1.141 55.223 54.000 0.136 0.000 0.854 59 D CB -0.307 40.434 40.800 -0.098 0.000 0.936 59 D HN 0.434 nan 8.370 nan 0.000 0.462 60 I N -1.849 118.945 120.570 0.373 0.000 2.454 60 I HA -0.179 3.991 4.170 0.000 0.000 0.254 60 I C 1.775 178.211 176.117 0.532 0.000 1.156 60 I CA 1.134 62.823 61.300 0.649 0.000 1.433 60 I CB -0.382 37.902 38.000 0.472 0.000 1.082 60 I HN -0.094 nan 8.210 nan 0.000 0.432 61 L N 0.431 121.797 121.223 0.239 0.000 2.591 61 L HA 0.113 4.453 4.340 0.000 0.000 0.228 61 L C 2.374 179.475 176.870 0.386 0.000 1.133 61 L CA -0.034 54.855 54.840 0.081 0.000 0.880 61 L CB -0.369 41.743 42.059 0.089 0.000 1.033 61 L HN 0.180 nan 8.230 nan 0.000 0.450 62 S N 1.137 117.151 115.700 0.523 0.000 2.353 62 S HA -0.210 4.260 4.470 0.000 0.000 0.222 62 S C 2.195 176.992 174.600 0.329 0.000 1.035 62 S CA 1.640 60.126 58.200 0.476 0.000 1.025 62 S CB -0.172 63.324 63.200 0.493 0.000 0.902 62 S HN 0.542 nan 8.310 nan 0.000 0.440 63 A N 0.838 123.797 122.820 0.231 0.000 2.168 63 A HA 0.331 4.651 4.320 0.000 0.000 0.215 63 A C 2.147 179.865 177.584 0.223 0.000 1.152 63 A CA 1.294 53.415 52.037 0.141 0.000 0.716 63 A CB -0.641 18.398 19.000 0.066 0.000 0.794 63 A HN 0.486 nan 8.150 nan 0.000 0.465 64 A N -0.628 122.399 122.820 0.346 0.000 1.929 64 A HA 0.295 4.615 4.320 0.000 0.000 0.216 64 A C 0.983 178.779 177.584 0.354 0.000 1.176 64 A CA 0.241 52.534 52.037 0.427 0.000 0.628 64 A CB -0.373 18.820 19.000 0.322 0.000 0.816 64 A HN 0.409 nan 8.150 nan 0.000 0.444 70 R N 1.428 122.008 120.500 0.134 0.000 2.307 70 R HA 0.094 4.434 4.340 0.000 0.000 0.199 70 R C 1.197 177.329 176.300 -0.280 0.000 1.000 70 R CA 0.322 56.154 56.100 -0.447 0.000 1.023 70 R CB -0.041 29.184 30.300 -1.792 0.000 0.908 70 R HN 0.395 nan 8.270 nan 0.000 0.473 71 V N 0.517 120.413 119.914 -0.030 0.000 2.453 71 V HA -0.219 3.901 4.120 0.000 0.000 0.252 71 V C 0.994 176.834 176.094 -0.424 0.000 1.068 71 V CA 1.463 63.653 62.300 -0.184 0.000 1.070 71 V CB -0.499 31.188 31.823 -0.226 0.000 0.664 71 V HN 0.099 nan 8.190 nan 0.000 0.461 72 F N 0.858 120.834 119.950 0.044 0.000 2.640 72 F HA 0.358 4.884 4.527 -0.001 0.000 0.354 72 F C 0.553 176.379 175.800 0.044 0.000 1.213 72 F CA 0.140 58.167 58.000 0.046 0.000 1.314 72 F CB -0.432 38.617 39.000 0.082 0.000 1.679 72 F HN -0.057 nan 8.300 nan 0.000 0.622 73 T N -0.380 114.245 114.554 0.118 0.000 2.912 73 T HA 0.169 4.519 4.350 0.000 0.000 0.299 73 T C -0.735 174.029 174.700 0.107 0.000 1.052 73 T CA -0.892 61.252 62.100 0.073 0.000 0.996 73 T CB 2.199 71.082 68.868 0.025 0.000 1.070 73 T HN 0.273 nan 8.240 nan 0.000 0.465 74 E N 2.171 122.397 120.200 0.044 0.000 2.105 74 E HA 0.213 4.563 4.350 0.000 0.000 0.285 74 E C -1.244 175.344 176.600 -0.021 0.000 1.055 74 E CA -0.330 56.119 56.400 0.082 0.000 0.843 74 E CB 0.433 30.194 29.700 0.100 0.000 1.067 74 E HN 0.544 nan 8.360 nan 0.000 0.398 75 Y N 5.239 125.565 120.300 0.043 0.000 2.328 75 Y HA 0.271 4.821 4.550 -0.000 0.000 0.337 75 Y C -1.595 174.314 175.900 0.016 0.000 1.008 75 Y CA -1.999 56.104 58.100 0.006 0.000 1.129 75 Y CB 1.089 39.544 38.460 -0.009 0.000 1.185 75 Y HN 0.520 nan 8.280 nan 0.000 0.476 76 P HA -0.016 nan 4.420 nan 0.000 0.272 76 P C 0.277 177.626 177.300 0.082 0.000 1.223 76 P CA -0.215 62.925 63.100 0.068 0.000 0.784 76 P CB 1.035 32.743 31.700 0.013 0.000 0.923 77 Q N 1.347 121.181 119.800 0.057 0.000 2.173 77 Q HA -0.224 4.116 4.340 0.000 0.000 0.208 77 Q C 1.054 177.065 176.000 0.019 0.000 0.989 77 Q CA 2.014 57.842 55.803 0.041 0.000 0.872 77 Q CB -0.142 28.611 28.738 0.025 0.000 0.909 77 Q HN 0.549 nan 8.270 nan 0.000 0.420 78 D N -0.662 119.741 120.400 0.006 0.000 2.370 78 D HA 0.035 4.675 4.640 0.000 0.000 0.230 78 D C -0.156 176.122 176.300 -0.037 0.000 1.143 78 D CA 0.032 54.021 54.000 -0.017 0.000 0.834 78 D CB -0.102 40.683 40.800 -0.025 0.000 0.944 78 D HN 0.274 nan 8.370 nan 0.000 0.504 79 I N 0.784 121.342 120.570 -0.019 0.000 2.466 79 I HA 0.137 4.307 4.170 0.000 0.000 0.289 79 I C -0.034 176.039 176.117 -0.074 0.000 1.026 79 I CA -1.305 59.961 61.300 -0.057 0.000 1.078 79 I CB 2.654 40.606 38.000 -0.080 0.000 1.249 79 I HN -0.305 nan 8.210 nan 0.000 0.429 80 V N 4.605 124.448 119.914 -0.119 0.000 2.584 80 V HA -0.109 4.011 4.120 0.000 0.000 0.303 80 V C 0.485 176.352 176.094 -0.378 0.000 1.035 80 V CA 0.453 62.652 62.300 -0.168 0.000 1.172 80 V CB 0.195 31.952 31.823 -0.110 0.000 0.896 80 V HN 0.681 nan 8.190 nan 0.000 0.486 81 D N 3.793 123.897 120.400 -0.493 0.000 2.483 81 D HA 0.054 4.694 4.640 0.000 0.000 0.220 81 D C 0.719 176.692 176.300 -0.545 0.000 1.173 81 D CA -0.288 53.205 54.000 -0.846 0.000 0.964 81 D CB 0.128 40.543 40.800 -0.641 0.000 1.046 81 D HN 0.606 nan 8.370 nan 0.000 0.517 82 Y N 2.953 122.831 120.300 -0.703 0.000 2.241 82 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 82 Y C 1.037 176.501 175.900 -0.727 0.000 1.166 82 Y CA 1.799 59.474 58.100 -0.708 0.000 1.203 82 Y CB -0.077 37.842 38.460 -0.902 0.000 0.977 82 Y HN 0.326 nan 8.280 nan 0.000 0.529 83 F N -0.213 119.564 119.950 -0.287 0.000 2.123 83 F HA -0.050 4.477 4.527 -0.000 0.000 0.289 83 F C 2.296 177.907 175.800 -0.315 0.000 1.099 83 F CA 1.228 59.016 58.000 -0.353 0.000 1.234 83 F CB -0.512 38.286 39.000 -0.336 0.000 1.034 83 F HN -0.275 nan 8.300 nan 0.000 0.479 84 K N 0.278 120.583 120.400 -0.157 0.000 2.103 84 K HA -0.159 4.161 4.320 0.000 0.000 0.207 84 K C 1.515 177.781 176.600 -0.556 0.000 1.048 84 K CA 1.430 57.561 56.287 -0.260 0.000 0.930 84 K CB -0.421 31.953 32.500 -0.210 0.000 0.716 84 K HN 0.151 nan 8.250 nan 0.000 0.444 85 N N 0.717 119.035 118.700 -0.636 0.000 2.443 85 N HA -0.117 4.623 4.740 0.000 0.000 0.184 85 N C 1.627 176.828 175.510 -0.516 0.000 1.037 85 N CA 1.393 53.967 53.050 -0.792 0.000 0.896 85 N CB -0.109 38.090 38.487 -0.479 0.000 0.959 85 N HN 0.244 nan 8.380 nan 0.000 0.442 86 S N -1.491 113.979 115.700 -0.384 0.000 2.524 86 S HA 0.114 4.584 4.470 0.000 0.000 0.216 86 S C 0.958 175.520 174.600 -0.062 0.000 0.987 86 S CA -0.474 57.592 58.200 -0.223 0.000 0.909 86 S CB -0.222 62.859 63.200 -0.198 0.000 0.781 86 S HN 0.116 nan 8.310 nan 0.000 0.521 87 C N 3.918 123.181 119.300 -0.062 0.000 2.604 87 C HA 0.428 4.888 4.460 0.000 0.000 0.396 87 C C -0.427 174.634 174.990 0.119 0.000 1.282 87 C CA -1.234 57.815 59.018 0.050 0.000 2.292 87 C CB 1.109 28.884 27.740 0.058 0.000 2.633 87 C HN 0.417 nan 8.230 nan 0.000 0.620 88 P HA 0.004 nan 4.420 nan 0.000 0.230 88 P C 1.131 178.476 177.300 0.074 0.000 1.168 88 P CA 1.312 64.464 63.100 0.087 0.000 0.793 88 P CB 0.050 31.797 31.700 0.078 0.000 0.851 89 A N 0.268 123.123 122.820 0.058 0.000 1.908 89 A HA 0.243 4.563 4.320 0.000 0.000 0.218 89 A C 1.446 179.069 177.584 0.065 0.000 1.181 89 A CA 1.996 54.061 52.037 0.046 0.000 0.627 89 A CB -1.451 17.567 19.000 0.031 0.000 0.818 89 A HN 0.433 nan 8.150 nan 0.000 0.445 90 G N -2.308 106.548 108.800 0.093 0.000 2.451 90 G HA2 0.166 4.126 3.960 0.000 0.000 0.208 90 G HA3 0.166 4.126 3.960 0.000 0.000 0.208 90 G C -0.299 174.750 174.900 0.249 0.000 1.248 90 G CA 0.123 45.328 45.100 0.175 0.000 0.989 90 G HN 1.940 nan 8.290 nan 0.000 0.559 91 Y N -1.415 118.960 120.300 0.125 0.000 2.625 91 Y HA 0.838 5.389 4.550 0.001 0.000 0.338 91 Y C 0.081 176.097 175.900 0.193 0.000 1.123 91 Y CA -0.146 58.065 58.100 0.186 0.000 1.046 91 Y CB 1.387 40.036 38.460 0.315 0.000 1.299 91 Y HN 1.461 nan 8.280 nan 0.000 0.464 92 T N -0.537 114.078 114.554 0.102 0.000 2.930 92 T HA 0.747 5.097 4.350 0.000 0.000 0.290 92 T C -1.192 173.660 174.700 0.255 0.000 1.052 92 T CA -0.620 61.423 62.100 -0.094 0.000 1.017 92 T CB 2.003 70.820 68.868 -0.086 0.000 1.137 92 T HN 1.209 nan 8.240 nan 0.000 0.511 93 W N -0.041 121.295 121.300 0.059 0.000 3.083 93 W HA 0.697 5.358 4.660 0.002 0.000 0.333 93 W C -1.975 174.529 176.519 -0.025 0.000 1.217 93 W CA -0.907 56.497 57.345 0.098 0.000 1.170 93 W CB 1.199 30.796 29.460 0.229 0.000 1.437 93 W HN 0.532 nan 8.180 nan 0.000 0.557 94 D N 2.026 122.610 120.400 0.307 0.000 2.863 94 D HA 0.368 5.008 4.640 0.000 0.000 0.245 94 D C -1.115 175.314 176.300 0.215 0.000 1.211 94 D CA -0.577 53.508 54.000 0.142 0.000 0.888 94 D CB 3.300 44.114 40.800 0.025 0.000 1.483 94 D HN 0.348 nan 8.370 nan 0.000 0.533 95 R N 0.721 121.348 120.500 0.211 0.000 2.686 95 R HA 0.492 4.832 4.340 0.000 0.000 0.283 95 R C -0.783 175.511 176.300 -0.011 0.000 0.978 95 R CA -0.560 55.600 56.100 0.102 0.000 0.897 95 R CB 1.595 31.977 30.300 0.137 0.000 1.192 95 R HN 0.469 nan 8.270 nan 0.000 0.457 96 S N 2.963 118.669 115.700 0.010 0.000 2.525 96 S HA 0.579 5.049 4.470 0.000 0.000 0.290 96 S C -0.796 173.910 174.600 0.178 0.000 1.152 96 S CA -0.641 57.570 58.200 0.018 0.000 1.072 96 S CB 1.077 64.286 63.200 0.015 0.000 1.027 96 S HN 0.337 nan 8.310 nan 0.000 0.500 97 F N 1.888 121.731 119.950 -0.178 0.000 2.402 97 F HA 0.478 5.006 4.527 0.001 0.000 0.355 97 F C -0.273 175.489 175.800 -0.064 0.000 1.123 97 F CA -1.791 56.107 58.000 -0.171 0.000 1.021 97 F CB 1.346 40.271 39.000 -0.124 0.000 1.160 97 F HN 0.495 nan 8.300 nan 0.000 0.451 98 L N 5.397 126.668 121.223 0.080 0.000 2.313 98 L HA 0.375 4.715 4.340 0.000 0.000 0.273 98 L C -0.508 176.375 176.870 0.021 0.000 1.028 98 L CA -0.525 54.358 54.840 0.070 0.000 0.871 98 L CB 0.338 42.422 42.059 0.041 0.000 1.242 98 L HN 0.329 nan 8.230 nan 0.000 0.434 99 F N 1.361 121.363 119.950 0.087 0.000 2.450 99 F HA 0.014 4.541 4.527 -0.000 0.000 0.339 99 F C 1.811 177.624 175.800 0.022 0.000 1.146 99 F CA -0.214 57.831 58.000 0.076 0.000 1.267 99 F CB 0.776 39.825 39.000 0.082 0.000 1.178 99 F HN 0.535 nan 8.300 nan 0.000 0.585 100 E N -0.186 120.141 120.200 0.210 0.000 2.338 100 E HA -0.183 4.167 4.350 0.000 0.000 0.197 100 E C 0.386 177.045 176.600 0.099 0.000 1.007 100 E CA 1.247 57.713 56.400 0.109 0.000 0.849 100 E CB -0.425 29.319 29.700 0.072 0.000 0.774 100 E HN 0.678 nan 8.360 nan 0.000 0.506 101 D N -0.393 120.080 120.400 0.121 0.000 2.358 101 D HA 0.153 4.793 4.640 0.000 0.000 0.224 101 D C 1.235 177.551 176.300 0.026 0.000 1.123 101 D CA 0.270 54.307 54.000 0.061 0.000 0.833 101 D CB 0.522 41.353 40.800 0.051 0.000 0.946 101 D HN 0.302 nan 8.370 nan 0.000 0.505 102 G N -0.475 108.349 108.800 0.039 0.000 2.234 102 G HA2 -0.188 3.772 3.960 0.000 0.000 0.235 102 G HA3 -0.188 3.772 3.960 0.000 0.000 0.235 102 G C 0.593 175.461 174.900 -0.053 0.000 0.997 102 G CA -0.012 45.087 45.100 -0.001 0.000 0.623 102 G HN 0.833 nan 8.290 nan 0.000 0.514 103 A N -0.163 122.578 122.820 -0.132 0.000 2.445 103 A HA 0.638 4.958 4.320 0.000 0.000 0.242 103 A C 0.212 177.740 177.584 -0.094 0.000 1.075 103 A CA 0.886 52.687 52.037 -0.393 0.000 0.777 103 A CB 0.926 19.247 19.000 -1.132 0.000 1.013 103 A HN 1.287 nan 8.150 nan 0.000 0.493 104 V N 1.600 121.427 119.914 -0.145 0.000 2.686 104 V HA 0.411 4.531 4.120 0.000 0.000 0.306 104 V C -0.423 175.673 176.094 0.003 0.000 1.065 104 V CA -0.558 61.755 62.300 0.022 0.000 0.894 104 V CB 1.479 33.296 31.823 -0.010 0.000 1.004 104 V HN 1.104 nan 8.190 nan 0.000 0.424 105 C N 5.176 124.507 119.300 0.052 0.000 2.614 105 C HA 0.744 5.204 4.460 0.000 0.000 0.320 105 C C -0.239 174.527 174.990 -0.373 0.000 1.200 105 C CA -0.772 58.116 59.018 -0.217 0.000 1.700 105 C CB 1.468 28.976 27.740 -0.387 0.000 2.275 105 C HN 0.758 nan 8.230 nan 0.000 0.492 106 I N 1.451 121.733 120.570 -0.480 0.000 2.498 106 I HA 0.510 4.680 4.170 0.000 0.000 0.290 106 I C -0.392 175.365 176.117 -0.600 0.000 1.032 106 I CA -0.030 61.036 61.300 -0.391 0.000 1.073 106 I CB 1.495 39.414 38.000 -0.136 0.000 1.251 106 I HN 0.683 nan 8.210 nan 0.000 0.426 107 C N 5.588 124.595 119.300 -0.488 0.000 2.707 107 C HA 0.622 5.082 4.460 0.000 0.000 0.313 107 C C -0.975 173.857 174.990 -0.263 0.000 1.209 107 C CA -0.528 58.282 59.018 -0.346 0.000 1.635 107 C CB 1.470 29.100 27.740 -0.182 0.000 2.206 107 C HN 0.913 nan 8.230 nan 0.000 0.485 108 N N 1.876 120.284 118.700 -0.486 0.000 2.260 108 N HA 0.729 5.469 4.740 0.000 0.000 0.293 108 N C -1.281 173.618 175.510 -1.019 0.000 1.058 108 N CA -0.385 52.263 53.050 -0.670 0.000 0.824 108 N CB 2.020 40.294 38.487 -0.356 0.000 1.551 108 N HN 0.977 nan 8.380 nan 0.000 0.475 109 A N 0.780 122.680 122.820 -1.534 0.000 2.515 109 A HA 0.573 4.894 4.320 0.000 0.000 0.296 109 A C -1.783 175.287 177.584 -0.858 0.000 1.094 109 A CA -0.592 50.752 52.037 -1.154 0.000 0.718 109 A CB 1.737 20.014 19.000 -1.205 0.000 1.307 109 A HN 0.606 nan 8.150 nan 0.000 0.408 110 D N 1.186 121.227 120.400 -0.598 0.000 2.481 110 D HA 0.546 5.186 4.640 0.000 0.000 0.246 110 D C -1.390 174.710 176.300 -0.334 0.000 1.109 110 D CA -0.091 53.672 54.000 -0.396 0.000 0.845 110 D CB 1.028 41.680 40.800 -0.246 0.000 1.160 110 D HN 0.231 nan 8.370 nan 0.000 0.534 111 I N 2.323 122.708 120.570 -0.307 0.000 2.359 111 I HA 0.329 4.499 4.170 0.000 0.000 0.294 111 I C 0.600 176.718 176.117 0.002 0.000 0.987 111 I CA -0.121 61.110 61.300 -0.114 0.000 1.225 111 I CB 2.001 39.943 38.000 -0.097 0.000 1.366 111 I HN 0.164 nan 8.210 nan 0.000 0.466 112 T N 5.114 119.717 114.554 0.081 0.000 2.916 112 T HA 0.645 4.995 4.350 0.000 0.000 0.305 112 T C -1.253 173.546 174.700 0.163 0.000 1.119 112 T CA -0.443 61.718 62.100 0.101 0.000 1.008 112 T CB 1.318 70.216 68.868 0.050 0.000 1.129 112 T HN 0.158 nan 8.240 nan 0.000 0.480 113 V N 3.218 123.214 119.914 0.137 0.000 2.435 113 V HA 0.580 4.700 4.120 0.000 0.000 0.290 113 V C 0.397 176.584 176.094 0.155 0.000 1.030 113 V CA -0.708 61.682 62.300 0.149 0.000 0.881 113 V CB 1.671 33.558 31.823 0.107 0.000 0.983 113 V HN 0.893 nan 8.190 nan 0.000 0.445 114 S N 3.755 119.587 115.700 0.220 0.000 2.404 114 S HA 0.262 4.732 4.470 0.000 0.000 0.309 114 S C 0.908 175.580 174.600 0.120 0.000 1.076 114 S CA -0.645 57.657 58.200 0.171 0.000 1.095 114 S CB 0.992 64.352 63.200 0.267 0.000 0.972 114 S HN 0.473 nan 8.310 nan 0.000 0.484 115 V N 5.196 125.160 119.914 0.085 0.000 2.427 115 V HA -0.098 4.022 4.120 0.000 0.000 0.248 115 V C 2.562 178.692 176.094 0.060 0.000 1.051 115 V CA 1.841 64.181 62.300 0.068 0.000 1.048 115 V CB -0.717 31.139 31.823 0.054 0.000 0.666 115 V HN 0.867 nan 8.190 nan 0.000 0.456 116 E N 0.336 120.570 120.200 0.057 0.000 2.077 116 E HA -0.232 4.118 4.350 0.000 0.000 0.193 116 E C 2.071 178.705 176.600 0.055 0.000 0.989 116 E CA 1.485 57.915 56.400 0.049 0.000 0.800 116 E CB -0.002 29.723 29.700 0.041 0.000 0.746 116 E HN 0.728 nan 8.360 nan 0.000 0.452 117 E N 0.301 120.547 120.200 0.076 0.000 2.481 117 E HA -0.028 4.322 4.350 0.000 0.000 0.195 117 E C 0.196 176.828 176.600 0.054 0.000 1.047 117 E CA -0.105 56.338 56.400 0.073 0.000 0.867 117 E CB -0.182 29.585 29.700 0.112 0.000 0.858 117 E HN 0.270 nan 8.360 nan 0.000 0.513 118 N N 0.416 119.151 118.700 0.058 0.000 2.727 118 N HA -0.207 4.533 4.740 0.000 0.000 0.249 118 N C -1.534 173.993 175.510 0.027 0.000 1.048 118 N CA 0.101 53.180 53.050 0.048 0.000 0.714 118 N CB -0.997 37.513 38.487 0.040 0.000 0.959 118 N HN 0.188 nan 8.380 nan 0.000 0.544 119 C N 1.635 120.952 119.300 0.029 0.000 2.535 119 C HA 0.563 5.023 4.460 0.000 0.000 0.319 119 C C 0.131 175.092 174.990 -0.048 0.000 1.171 119 C CA -0.820 58.161 59.018 -0.062 0.000 1.394 119 C CB 1.341 28.992 27.740 -0.148 0.000 1.990 119 C HN 0.340 nan 8.230 nan 0.000 0.466 120 M N 5.131 124.674 119.600 -0.095 0.000 2.144 120 M HA 0.344 4.825 4.480 0.000 0.000 0.356 120 M C -1.235 174.935 176.300 -0.217 0.000 1.217 120 M CA 0.107 55.392 55.300 -0.025 0.000 1.087 120 M CB 0.901 33.559 32.600 0.097 0.000 1.609 120 M HN 0.682 nan 8.290 nan 0.000 0.467 121 Y N 1.680 121.968 120.300 -0.020 0.000 2.341 121 Y HA 0.329 4.879 4.550 0.001 0.000 0.337 121 Y C 0.270 176.159 175.900 -0.018 0.000 1.014 121 Y CA -0.298 57.772 58.100 -0.051 0.000 1.111 121 Y CB 0.952 39.394 38.460 -0.030 0.000 1.194 121 Y HN 0.477 nan 8.280 nan 0.000 0.462 122 H N 3.080 122.126 119.070 -0.040 0.000 2.823 122 H HA 0.322 4.878 4.556 -0.000 0.000 0.332 122 H C -1.559 173.820 175.328 0.086 0.000 0.980 122 H CA -0.652 55.394 56.048 -0.003 0.000 1.286 122 H CB 1.557 31.270 29.762 -0.083 0.000 1.541 122 H HN 0.748 nan 8.280 nan 0.000 0.521 123 E N 3.246 123.413 120.200 -0.055 0.000 2.191 123 E HA 0.365 4.715 4.350 0.000 0.000 0.263 123 E C -1.283 175.211 176.600 -0.176 0.000 0.881 123 E CA -0.569 55.818 56.400 -0.021 0.000 0.757 123 E CB 1.084 30.757 29.700 -0.046 0.000 1.147 123 E HN 0.646 nan 8.360 nan 0.000 0.414 124 S N 3.534 119.200 115.700 -0.057 0.000 2.627 124 S HA 0.743 5.213 4.470 0.000 0.000 0.283 124 S C -0.985 173.526 174.600 -0.148 0.000 1.127 124 S CA -1.153 56.950 58.200 -0.162 0.000 0.863 124 S CB 1.588 64.764 63.200 -0.040 0.000 1.121 124 S HN 0.253 nan 8.310 nan 0.000 0.479 125 K N 0.905 121.160 120.400 -0.242 0.000 2.443 125 K HA 0.529 4.849 4.320 0.000 0.000 0.252 125 K C -2.045 174.273 176.600 -0.470 0.000 0.933 125 K CA -0.233 55.827 56.287 -0.377 0.000 0.792 125 K CB 2.057 34.397 32.500 -0.268 0.000 1.185 125 K HN 0.780 nan 8.250 nan 0.000 0.425 126 F N 3.018 122.485 119.950 -0.805 0.000 2.507 126 F HA 0.428 4.954 4.527 -0.001 0.000 0.328 126 F C -1.378 173.973 175.800 -0.748 0.000 1.136 126 F CA -0.614 57.033 58.000 -0.589 0.000 0.930 126 F CB 1.077 39.962 39.000 -0.193 0.000 1.166 126 F HN 0.430 nan 8.300 nan 0.000 0.436 127 Y N 3.442 123.537 120.300 -0.342 0.000 2.391 127 Y HA 0.710 5.259 4.550 -0.001 0.000 0.341 127 Y C 0.226 176.007 175.900 -0.199 0.000 0.965 127 Y CA -1.328 56.692 58.100 -0.133 0.000 1.067 127 Y CB 2.327 40.708 38.460 -0.132 0.000 1.199 127 Y HN 0.724 nan 8.280 nan 0.000 0.450 128 G N 1.237 110.161 108.800 0.206 0.000 2.638 128 G HA2 0.647 4.607 3.960 0.000 0.000 0.302 128 G HA3 0.647 4.607 3.960 0.000 0.000 0.302 128 G C -1.574 173.459 174.900 0.222 0.000 1.365 128 G CA -0.959 44.292 45.100 0.251 0.000 0.987 128 G HN 0.738 nan 8.290 nan 0.000 0.495 129 V N -0.721 119.229 119.914 0.059 0.000 2.962 129 V HA 0.752 4.872 4.120 0.000 0.000 0.313 129 V C 0.060 176.080 176.094 -0.122 0.000 1.099 129 V CA -1.194 61.124 62.300 0.030 0.000 0.971 129 V CB 1.821 33.652 31.823 0.013 0.000 1.028 129 V HN 0.821 nan 8.190 nan 0.000 0.430 130 N N -0.165 118.515 118.700 -0.033 0.000 2.815 130 N HA -0.175 4.565 4.740 0.000 0.000 0.249 130 N C -0.711 174.701 175.510 -0.164 0.000 1.114 130 N CA 0.936 53.941 53.050 -0.075 0.000 0.717 130 N CB -1.764 36.673 38.487 -0.084 0.000 1.074 130 N HN 0.786 nan 8.380 nan 0.000 0.555 131 F N 1.287 121.222 119.950 -0.025 0.000 2.504 131 F HA 0.246 4.773 4.527 -0.000 0.000 0.369 131 F C -1.203 174.574 175.800 -0.038 0.000 1.082 131 F CA -1.434 56.523 58.000 -0.073 0.000 1.216 131 F CB 0.336 39.280 39.000 -0.094 0.000 1.108 131 F HN -0.125 nan 8.300 nan 0.000 0.554 132 P HA 0.045 nan 4.420 nan 0.000 0.267 132 P C 0.150 177.492 177.300 0.071 0.000 1.209 132 P CA 0.091 63.228 63.100 0.063 0.000 0.763 132 P CB 0.983 32.706 31.700 0.038 0.000 0.816 133 A N 3.606 126.459 122.820 0.055 0.000 1.948 133 A HA -0.208 4.112 4.320 0.000 0.000 0.220 133 A C 1.451 179.049 177.584 0.022 0.000 1.177 133 A CA 1.796 53.858 52.037 0.041 0.000 0.636 133 A CB -0.722 18.297 19.000 0.032 0.000 0.815 133 A HN 0.488 nan 8.150 nan 0.000 0.449 134 D N -0.704 119.707 120.400 0.020 0.000 2.349 134 D HA 0.198 4.838 4.640 0.000 0.000 0.214 134 D C 0.983 177.288 176.300 0.007 0.000 1.063 134 D CA 0.647 54.652 54.000 0.008 0.000 0.847 134 D CB 0.012 40.817 40.800 0.007 0.000 0.933 134 D HN 0.397 nan 8.370 nan 0.000 0.513 135 G N 1.647 110.458 108.800 0.017 0.000 2.580 135 G HA2 0.217 4.177 3.960 0.000 0.000 0.278 135 G HA3 0.217 4.177 3.960 0.000 0.000 0.278 135 G C -1.390 173.506 174.900 -0.007 0.000 1.212 135 G CA -0.850 44.259 45.100 0.014 0.000 0.939 135 G HN -0.122 nan 8.290 nan 0.000 0.513 136 P HA -0.068 nan 4.420 nan 0.000 0.223 136 P C 1.860 179.118 177.300 -0.071 0.000 1.151 136 P CA 0.441 63.516 63.100 -0.042 0.000 0.787 136 P CB 0.191 31.868 31.700 -0.038 0.000 0.788 137 V N 0.127 119.998 119.914 -0.073 0.000 2.307 137 V HA -0.203 3.917 4.120 0.000 0.000 0.245 137 V C 2.625 178.631 176.094 -0.147 0.000 1.045 137 V CA 1.760 63.973 62.300 -0.145 0.000 1.024 137 V CB -1.022 30.648 31.823 -0.255 0.000 0.651 137 V HN 0.040 nan 8.190 nan 0.000 0.449 138 M N -0.600 118.941 119.600 -0.097 0.000 2.419 138 M HA -0.017 4.463 4.480 0.000 0.000 0.264 138 M C 1.884 178.137 176.300 -0.078 0.000 1.082 138 M CA 1.305 56.559 55.300 -0.076 0.000 1.119 138 M CB -1.000 31.590 32.600 -0.018 0.000 1.398 138 M HN 0.287 nan 8.290 nan 0.000 0.453 139 K N 0.453 120.812 120.400 -0.069 0.000 2.426 139 K HA 0.057 4.377 4.320 0.000 0.000 0.193 139 K C 0.032 176.576 176.600 -0.092 0.000 1.028 139 K CA -0.014 56.231 56.287 -0.070 0.000 1.047 139 K CB 0.251 32.721 32.500 -0.050 0.000 0.821 139 K HN 0.223 nan 8.250 nan 0.000 0.513 140 K N 0.268 120.600 120.400 -0.113 0.000 3.162 140 K HA -0.159 4.161 4.320 0.000 0.000 0.268 140 K C -0.140 176.391 176.600 -0.115 0.000 1.062 140 K CA 0.392 56.597 56.287 -0.136 0.000 0.769 140 K CB -0.768 31.636 32.500 -0.159 0.000 1.274 140 K HN 0.110 nan 8.250 nan 0.000 0.478 141 M N 0.372 119.913 119.600 -0.098 0.000 2.655 141 M HA 0.024 4.504 4.480 0.000 0.000 0.311 141 M C 0.774 177.019 176.300 -0.091 0.000 1.229 141 M CA 0.380 55.630 55.300 -0.083 0.000 0.972 141 M CB -0.127 32.436 32.600 -0.062 0.000 1.366 141 M HN 0.310 nan 8.290 nan 0.000 0.500 142 T N -2.837 111.646 114.554 -0.118 0.000 2.897 142 T HA 0.529 4.879 4.350 0.000 0.000 0.278 142 T C -0.102 174.516 174.700 -0.136 0.000 0.981 142 T CA -0.421 61.594 62.100 -0.142 0.000 0.973 142 T CB 2.419 71.168 68.868 -0.198 0.000 1.092 142 T HN 0.114 nan 8.240 nan 0.000 0.543 143 D N 0.188 120.501 120.400 -0.146 0.000 3.256 143 D HA 0.218 4.858 4.640 0.000 0.000 0.332 143 D C -0.405 175.837 176.300 -0.097 0.000 1.327 143 D CA -0.117 53.822 54.000 -0.101 0.000 0.735 143 D CB -0.733 40.024 40.800 -0.072 0.000 1.280 143 D HN 0.777 nan 8.370 nan 0.000 0.572 144 N N -0.022 118.596 118.700 -0.136 0.000 5.180 144 N HA -0.196 4.544 4.740 0.000 0.000 0.366 144 N C -1.260 174.165 175.510 -0.142 0.000 1.572 144 N CA 0.275 53.273 53.050 -0.085 0.000 2.673 144 N CB -0.233 38.277 38.487 0.038 0.000 0.511 144 N HN 0.194 nan 8.380 nan 0.000 0.723 145 W N 1.446 122.776 121.300 0.051 0.000 2.261 145 W HA 0.352 5.012 4.660 -0.000 0.000 0.323 145 W C 1.179 177.712 176.519 0.023 0.000 1.243 145 W CA -0.295 57.069 57.345 0.031 0.000 1.210 145 W CB 0.387 29.849 29.460 0.002 0.000 1.149 145 W HN 0.407 nan 8.180 nan 0.000 0.562 146 E N 3.454 123.806 120.200 0.253 0.000 2.392 146 E HA 0.090 4.440 4.350 0.000 0.000 0.264 146 E C -1.860 174.820 176.600 0.133 0.000 1.024 146 E CA -1.636 54.854 56.400 0.150 0.000 0.903 146 E CB 0.515 30.281 29.700 0.110 0.000 0.963 146 E HN 0.026 nan 8.360 nan 0.000 0.432 147 P HA -0.047 nan 4.420 nan 0.000 0.267 147 P C -1.164 176.159 177.300 0.038 0.000 1.201 147 P CA 0.167 63.303 63.100 0.061 0.000 0.775 147 P CB 0.781 32.501 31.700 0.035 0.000 0.854 148 S N 0.732 116.453 115.700 0.035 0.000 2.651 148 S HA 0.611 5.081 4.470 0.000 0.000 0.279 148 S C -1.328 173.290 174.600 0.029 0.000 1.148 148 S CA -0.780 57.428 58.200 0.012 0.000 0.837 148 S CB 1.350 64.516 63.200 -0.057 0.000 1.138 148 S HN 0.582 nan 8.310 nan 0.000 0.478 149 C N 1.545 120.842 119.300 -0.006 0.000 2.344 149 C HA 0.649 5.109 4.460 0.000 0.000 0.326 149 C C -0.304 174.721 174.990 0.058 0.000 1.201 149 C CA -0.217 58.788 59.018 -0.022 0.000 1.410 149 C CB -0.333 27.284 27.740 -0.204 0.000 2.070 149 C HN 1.020 nan 8.230 nan 0.000 0.445 150 E N 4.524 124.834 120.200 0.182 0.000 2.227 150 E HA 0.280 4.630 4.350 0.000 0.000 0.282 150 E C -0.552 176.243 176.600 0.325 0.000 1.015 150 E CA -0.332 56.198 56.400 0.216 0.000 0.823 150 E CB 0.799 30.672 29.700 0.290 0.000 1.081 150 E HN 0.734 nan 8.360 nan 0.000 0.396 151 K N 5.634 126.210 120.400 0.295 0.000 2.234 151 K HA 0.236 4.556 4.320 0.000 0.000 0.282 151 K C -0.671 175.990 176.600 0.101 0.000 1.039 151 K CA -0.554 55.884 56.287 0.253 0.000 0.928 151 K CB 0.595 33.203 32.500 0.181 0.000 1.039 151 K HN 0.471 nan 8.250 nan 0.000 0.470 152 I N 6.498 127.054 120.570 -0.023 0.000 2.378 152 I HA 0.349 4.519 4.170 0.000 0.000 0.291 152 I C -0.242 175.833 176.117 -0.069 0.000 0.992 152 I CA -0.756 60.476 61.300 -0.113 0.000 1.154 152 I CB 1.271 39.001 38.000 -0.451 0.000 1.315 152 I HN 0.602 nan 8.210 nan 0.000 0.448 153 I N 8.022 128.594 120.570 0.003 0.000 2.478 153 I HA 0.331 4.501 4.170 0.000 0.000 0.287 153 I C -2.385 173.742 176.117 0.017 0.000 1.042 153 I CA -1.776 59.546 61.300 0.037 0.000 1.067 153 I CB 2.707 40.710 38.000 0.005 0.000 1.233 153 I HN 0.289 nan 8.210 nan 0.000 0.431 154 P HA 0.141 nan 4.420 nan 0.000 0.278 154 P C -0.675 176.628 177.300 0.005 0.000 1.238 154 P CA -0.243 62.853 63.100 -0.007 0.000 0.794 154 P CB 1.584 33.296 31.700 0.020 0.000 0.955 155 V N 5.454 125.364 119.914 -0.007 0.000 2.257 155 V HA 0.153 4.273 4.120 0.000 0.000 0.269 155 V C -1.494 174.611 176.094 0.018 0.000 1.040 155 V CA -1.412 60.894 62.300 0.010 0.000 0.813 155 V CB 0.826 32.657 31.823 0.013 0.000 1.065 155 V HN 0.464 nan 8.190 nan 0.000 0.457 156 P HA -0.046 nan 4.420 nan 0.000 0.217 156 P C 1.436 178.753 177.300 0.029 0.000 1.151 156 P CA 0.725 63.841 63.100 0.027 0.000 0.828 156 P CB 0.292 32.008 31.700 0.027 0.000 0.788 157 K N -0.265 120.150 120.400 0.025 0.000 2.360 157 K HA -0.096 4.224 4.320 0.000 0.000 0.201 157 K C 1.810 178.427 176.600 0.030 0.000 1.046 157 K CA 1.232 57.533 56.287 0.024 0.000 0.945 157 K CB -0.523 31.989 32.500 0.019 0.000 0.750 157 K HN 0.375 nan 8.250 nan 0.000 0.464 158 Q N -1.862 117.959 119.800 0.036 0.000 2.245 158 Q HA 0.203 4.543 4.340 0.000 0.000 0.236 158 Q C 0.522 176.563 176.000 0.067 0.000 0.842 158 Q CA 0.369 56.200 55.803 0.045 0.000 0.945 158 Q CB 1.007 29.771 28.738 0.043 0.000 1.122 158 Q HN 0.296 nan 8.270 nan 0.000 0.506 159 G N 2.721 111.564 108.800 0.071 0.000 2.198 159 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 159 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 159 G C 0.156 175.167 174.900 0.185 0.000 1.025 159 G CA 0.882 46.055 45.100 0.122 0.000 0.769 159 G HN 0.485 nan 8.290 nan 0.000 0.507 160 I N -3.155 117.464 120.570 0.082 0.000 3.067 160 I HA 0.886 5.056 4.170 0.000 0.000 0.312 160 I C -0.095 175.941 176.117 -0.135 0.000 1.073 160 I CA -1.851 59.465 61.300 0.027 0.000 1.016 160 I CB 1.942 40.002 38.000 0.099 0.000 1.227 160 I HN -0.074 nan 8.210 nan 0.000 0.456 161 L N 2.470 123.582 121.223 -0.185 0.000 2.342 161 L HA 0.603 4.943 4.340 0.000 0.000 0.271 161 L C -0.442 176.504 176.870 0.126 0.000 1.008 161 L CA -0.976 53.802 54.840 -0.104 0.000 0.818 161 L CB 1.877 43.777 42.059 -0.265 0.000 1.296 161 L HN 0.572 nan 8.230 nan 0.000 0.427 162 K N 1.272 121.741 120.400 0.115 0.000 2.203 162 K HA 0.678 4.998 4.320 0.000 0.000 0.251 162 K C -0.290 176.439 176.600 0.215 0.000 0.944 162 K CA -0.574 55.790 56.287 0.130 0.000 0.829 162 K CB 2.390 34.923 32.500 0.054 0.000 1.125 162 K HN 0.770 nan 8.250 nan 0.000 0.430 163 G N 0.589 109.522 108.800 0.223 0.000 2.452 163 G HA2 0.362 4.322 3.960 0.000 0.000 0.324 163 G HA3 0.362 4.322 3.960 0.000 0.000 0.324 163 G C -1.403 173.573 174.900 0.126 0.000 1.214 163 G CA -0.225 45.028 45.100 0.254 0.000 0.947 163 G HN 0.467 nan 8.290 nan 0.000 0.478 164 D N 0.558 121.023 120.400 0.107 0.000 2.542 164 D HA 0.426 5.066 4.640 0.000 0.000 0.252 164 D C -1.367 174.961 176.300 0.047 0.000 1.222 164 D CA -0.377 53.659 54.000 0.061 0.000 0.895 164 D CB 1.784 42.605 40.800 0.035 0.000 1.207 164 D HN 0.283 nan 8.370 nan 0.000 0.558 165 V N 3.186 123.097 119.914 -0.005 0.000 2.623 165 V HA 0.468 4.588 4.120 0.000 0.000 0.304 165 V C -0.795 175.158 176.094 -0.235 0.000 1.054 165 V CA -0.606 61.628 62.300 -0.109 0.000 0.882 165 V CB 1.952 33.675 31.823 -0.168 0.000 1.002 165 V HN 0.562 nan 8.190 nan 0.000 0.424 166 S N 8.626 124.209 115.700 -0.194 0.000 2.400 166 S HA 0.509 4.979 4.470 0.000 0.000 0.295 166 S C -0.150 174.238 174.600 -0.354 0.000 1.113 166 S CA -0.607 57.439 58.200 -0.257 0.000 1.064 166 S CB -0.121 63.004 63.200 -0.125 0.000 0.990 166 S HN 0.644 nan 8.310 nan 0.000 0.502 167 M N 4.400 123.651 119.600 -0.581 0.000 2.409 167 M HA 0.398 4.878 4.480 0.000 0.000 0.329 167 M C -1.327 174.749 176.300 -0.374 0.000 1.180 167 M CA -0.358 54.633 55.300 -0.514 0.000 1.053 167 M CB 1.241 33.181 32.600 -1.100 0.000 1.586 167 M HN 0.611 nan 8.290 nan 0.000 0.461 168 Y N 1.686 122.055 120.300 0.116 0.000 2.326 168 Y HA 0.394 4.944 4.550 0.000 0.000 0.329 168 Y C -0.549 175.423 175.900 0.122 0.000 0.973 168 Y CA -0.910 57.257 58.100 0.111 0.000 1.162 168 Y CB 1.481 39.960 38.460 0.032 0.000 1.147 168 Y HN 0.447 nan 8.280 nan 0.000 0.456 169 L N 5.438 126.656 121.223 -0.008 0.000 2.278 169 L HA 0.439 4.779 4.340 0.000 0.000 0.287 169 L C -0.775 175.989 176.870 -0.178 0.000 1.072 169 L CA -0.398 54.155 54.840 -0.480 0.000 0.819 169 L CB 0.022 41.580 42.059 -0.835 0.000 1.176 169 L HN 0.535 nan 8.230 nan 0.000 0.435 170 L N 5.884 127.022 121.223 -0.142 0.000 2.426 170 L HA 0.250 4.590 4.340 0.000 0.000 0.271 170 L C -0.130 176.680 176.870 -0.100 0.000 1.169 170 L CA -0.131 54.666 54.840 -0.071 0.000 0.836 170 L CB 0.334 42.369 42.059 -0.040 0.000 1.112 170 L HN 0.493 nan 8.230 nan 0.000 0.465 171 L N 3.093 124.280 121.223 -0.059 0.000 2.322 171 L HA 0.318 4.658 4.340 0.000 0.000 0.279 171 L C 1.167 178.008 176.870 -0.049 0.000 1.036 171 L CA -0.763 54.042 54.840 -0.058 0.000 0.807 171 L CB 1.693 43.732 42.059 -0.034 0.000 1.226 171 L HN 0.621 nan 8.230 nan 0.000 0.433 172 K N 1.032 121.399 120.400 -0.054 0.000 2.089 172 K HA -0.212 4.108 4.320 0.000 0.000 0.210 172 K C 1.081 177.661 176.600 -0.033 0.000 1.048 172 K CA 2.091 58.351 56.287 -0.045 0.000 0.926 172 K CB -0.120 32.351 32.500 -0.049 0.000 0.714 172 K HN 0.776 nan 8.250 nan 0.000 0.448 173 D N -0.773 119.609 120.400 -0.029 0.000 2.358 173 D HA -0.022 4.618 4.640 0.000 0.000 0.241 173 D C 0.979 177.269 176.300 -0.018 0.000 1.094 173 D CA 0.896 54.883 54.000 -0.022 0.000 0.907 173 D CB -0.039 40.750 40.800 -0.019 0.000 0.893 173 D HN 0.364 nan 8.370 nan 0.000 0.528 174 G N -1.393 107.395 108.800 -0.020 0.000 2.176 174 G HA2 -0.192 3.768 3.960 0.000 0.000 0.253 174 G HA3 -0.192 3.768 3.960 0.000 0.000 0.253 174 G C 0.697 175.589 174.900 -0.014 0.000 0.979 174 G CA 0.122 45.211 45.100 -0.018 0.000 0.641 174 G HN 0.826 nan 8.290 nan 0.000 0.530 175 G N -0.174 108.620 108.800 -0.010 0.000 2.611 175 G HA2 0.642 4.602 3.960 0.000 0.000 0.273 175 G HA3 0.642 4.602 3.960 0.000 0.000 0.273 175 G C 0.199 175.106 174.900 0.011 0.000 1.305 175 G CA 0.084 45.186 45.100 0.003 0.000 1.010 175 G HN 1.149 nan 8.290 nan 0.000 0.509 176 R N -1.325 119.201 120.500 0.043 0.000 2.651 176 R HA 0.596 4.936 4.340 0.000 0.000 0.278 176 R C -2.085 174.291 176.300 0.127 0.000 1.010 176 R CA -1.001 55.154 56.100 0.092 0.000 0.896 176 R CB 1.758 32.138 30.300 0.133 0.000 1.211 176 R HN 0.449 nan 8.270 nan 0.000 0.456 177 L N 2.170 123.465 121.223 0.120 0.000 2.342 177 L HA 0.480 4.820 4.340 0.000 0.000 0.276 177 L C -0.316 176.613 176.870 0.099 0.000 0.997 177 L CA -0.637 54.277 54.840 0.124 0.000 0.838 177 L CB 1.572 43.706 42.059 0.124 0.000 1.224 177 L HN 0.765 nan 8.230 nan 0.000 0.416 178 R N 4.040 124.551 120.500 0.019 0.000 2.543 178 R HA 0.495 4.835 4.340 0.000 0.000 0.277 178 R C -1.231 174.982 176.300 -0.144 0.000 1.074 178 R CA -0.061 55.886 56.100 -0.255 0.000 1.076 178 R CB 0.694 30.789 30.300 -0.342 0.000 0.993 178 R HN 0.803 nan 8.270 nan 0.000 0.459 179 C N 4.282 123.408 119.300 -0.289 0.000 2.481 179 C HA 0.328 4.789 4.460 0.000 0.000 0.324 179 C C -1.129 173.661 174.990 -0.333 0.000 1.170 179 C CA -0.678 58.129 59.018 -0.352 0.000 1.361 179 C CB 1.489 28.885 27.740 -0.573 0.000 1.977 179 C HN 0.902 nan 8.230 nan 0.000 0.459 180 Q N 4.126 123.816 119.800 -0.183 0.000 2.322 180 Q HA 0.562 4.902 4.340 0.000 0.000 0.256 180 Q C -1.490 174.568 176.000 0.097 0.000 0.960 180 Q CA 0.045 55.791 55.803 -0.095 0.000 0.934 180 Q CB 0.289 28.989 28.738 -0.063 0.000 1.200 180 Q HN 0.583 nan 8.270 nan 0.000 0.435 181 F N 3.030 122.826 119.950 -0.257 0.000 2.404 181 F HA 0.417 4.944 4.527 0.001 0.000 0.354 181 F C -0.066 175.672 175.800 -0.102 0.000 1.122 181 F CA -1.041 56.834 58.000 -0.208 0.000 1.080 181 F CB 1.250 40.062 39.000 -0.314 0.000 1.131 181 F HN 0.468 nan 8.300 nan 0.000 0.471 182 D N 2.539 123.003 120.400 0.107 0.000 2.502 182 D HA 0.374 5.014 4.640 0.000 0.000 0.249 182 D C -0.660 175.643 176.300 0.005 0.000 1.092 182 D CA -0.167 53.862 54.000 0.049 0.000 0.839 182 D CB 2.442 43.260 40.800 0.030 0.000 1.264 182 D HN 0.343 nan 8.370 nan 0.000 0.511 183 T N 0.607 115.135 114.554 -0.044 0.000 2.887 183 T HA 0.440 4.790 4.350 0.000 0.000 0.288 183 T C -0.116 174.453 174.700 -0.219 0.000 1.021 183 T CA -0.638 61.346 62.100 -0.193 0.000 1.000 183 T CB 2.223 70.816 68.868 -0.458 0.000 1.034 183 T HN 0.002 nan 8.240 nan 0.000 0.467 184 V N 2.969 122.771 119.914 -0.187 0.000 2.409 184 V HA 0.439 4.559 4.120 0.000 0.000 0.291 184 V C -1.361 174.711 176.094 -0.037 0.000 1.020 184 V CA -0.911 61.344 62.300 -0.076 0.000 0.848 184 V CB 0.731 32.569 31.823 0.025 0.000 0.990 184 V HN 0.834 nan 8.190 nan 0.000 0.430 185 Y N 3.486 123.955 120.300 0.280 0.000 2.335 185 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 185 Y C 0.393 176.520 175.900 0.379 0.000 0.977 185 Y CA -0.756 57.615 58.100 0.451 0.000 1.114 185 Y CB 1.618 40.354 38.460 0.460 0.000 1.182 185 Y HN 0.461 nan 8.280 nan 0.000 0.463 186 K N 2.711 123.502 120.400 0.653 0.000 2.604 186 K HA 0.649 4.969 4.320 0.000 0.000 0.247 186 K C -0.720 176.173 176.600 0.489 0.000 0.956 186 K CA -0.777 55.799 56.287 0.481 0.000 0.896 186 K CB 1.886 34.559 32.500 0.287 0.000 1.131 186 K HN 0.747 nan 8.250 nan 0.000 0.440 187 A N 2.692 125.750 122.820 0.397 0.000 2.531 187 A HA 0.013 4.333 4.320 0.000 0.000 0.236 187 A C 0.876 178.521 177.584 0.102 0.000 1.062 187 A CA 0.135 52.226 52.037 0.090 0.000 0.760 187 A CB 0.219 18.984 19.000 -0.391 0.000 0.995 187 A HN 0.824 nan 8.150 nan 0.000 0.501 188 K N 0.888 121.339 120.400 0.085 0.000 2.211 188 K HA -0.055 4.265 4.320 0.000 0.000 0.204 188 K C 0.132 176.746 176.600 0.023 0.000 1.047 188 K CA 1.377 57.696 56.287 0.052 0.000 0.935 188 K CB -0.049 32.476 32.500 0.041 0.000 0.728 188 K HN 0.538 nan 8.250 nan 0.000 0.452 189 S N 0.830 116.526 115.700 -0.007 0.000 2.478 189 S HA 0.234 4.704 4.470 0.000 0.000 0.312 189 S C -0.449 174.131 174.600 -0.034 0.000 1.094 189 S CA -0.821 57.371 58.200 -0.014 0.000 1.081 189 S CB 2.190 65.376 63.200 -0.024 0.000 1.007 189 S HN -0.138 nan 8.310 nan 0.000 0.475 190 V N 6.608 126.524 119.914 0.004 0.000 2.458 190 V HA 0.132 4.252 4.120 0.000 0.000 0.287 190 V C -1.505 174.584 176.094 -0.007 0.000 1.009 190 V CA -0.879 61.436 62.300 0.025 0.000 1.091 190 V CB -0.273 31.580 31.823 0.051 0.000 0.960 190 V HN 0.676 nan 8.190 nan 0.000 0.476 191 P HA 0.350 nan 4.420 nan 0.000 0.281 191 P C 0.364 177.663 177.300 -0.002 0.000 1.249 191 P CA -0.644 62.425 63.100 -0.051 0.000 0.810 191 P CB 1.094 32.717 31.700 -0.128 0.000 1.008 192 R N 0.717 121.213 120.500 -0.008 0.000 2.148 192 R HA 0.012 4.352 4.340 0.000 0.000 0.223 192 R C 1.015 177.317 176.300 0.004 0.000 1.088 192 R CA 0.806 56.907 56.100 0.003 0.000 0.985 192 R CB -0.084 30.216 30.300 -0.001 0.000 0.880 192 R HN 0.443 nan 8.270 nan 0.000 0.451 193 K N 1.180 121.575 120.400 -0.009 0.000 2.253 193 K HA 0.212 4.532 4.320 0.000 0.000 0.277 193 K C -0.702 175.901 176.600 0.006 0.000 1.053 193 K CA -0.122 56.158 56.287 -0.010 0.000 0.892 193 K CB 0.714 33.197 32.500 -0.028 0.000 1.102 193 K HN -0.161 nan 8.250 nan 0.000 0.469 194 M N 5.030 124.643 119.600 0.021 0.000 2.535 194 M HA 0.425 4.905 4.480 0.000 0.000 0.314 194 M C -2.352 173.958 176.300 0.017 0.000 1.153 194 M CA -2.553 52.776 55.300 0.048 0.000 0.924 194 M CB 1.441 34.069 32.600 0.048 0.000 1.710 194 M HN 0.511 nan 8.290 nan 0.000 0.451 195 P HA 0.251 nan 4.420 nan 0.000 0.276 195 P C -0.851 176.478 177.300 0.048 0.000 1.244 195 P CA -0.324 62.787 63.100 0.018 0.000 0.801 195 P CB 0.814 32.555 31.700 0.069 0.000 1.006 196 D N 0.370 120.783 120.400 0.022 0.000 2.371 196 D HA 0.036 4.676 4.640 0.000 0.000 0.242 196 D C 0.417 176.779 176.300 0.103 0.000 1.218 196 D CA 0.025 54.036 54.000 0.018 0.000 0.945 196 D CB 0.311 41.047 40.800 -0.107 0.000 1.137 196 D HN 0.467 nan 8.370 nan 0.000 0.464 197 W N 1.975 123.285 121.300 0.016 0.000 2.209 197 W HA 0.114 4.774 4.660 -0.000 0.000 0.344 197 W C -0.246 176.249 176.519 -0.040 0.000 1.285 197 W CA -0.131 57.174 57.345 -0.067 0.000 1.267 197 W CB -0.228 29.153 29.460 -0.131 0.000 1.167 197 W HN 0.448 nan 8.180 nan 0.000 0.574 198 H N 0.566 119.638 119.070 0.003 0.000 2.933 198 H HA 0.549 5.105 4.556 -0.000 0.000 0.310 198 H C -1.942 173.328 175.328 -0.097 0.000 1.351 198 H CA -1.321 54.552 56.048 -0.292 0.000 1.137 198 H CB 0.735 30.382 29.762 -0.191 0.000 1.853 198 H HN 0.453 nan 8.280 nan 0.000 0.539 199 F N 0.258 120.331 119.950 0.204 0.000 2.458 199 F HA 0.565 5.091 4.527 -0.000 0.000 0.330 199 F C 0.334 176.167 175.800 0.055 0.000 1.082 199 F CA -0.960 57.114 58.000 0.123 0.000 0.995 199 F CB 1.902 40.973 39.000 0.117 0.000 1.170 199 F HN 0.190 nan 8.300 nan 0.000 0.478 200 I N 2.494 123.182 120.570 0.196 0.000 2.418 200 I HA 0.245 4.415 4.170 0.000 0.000 0.287 200 I C -0.794 175.217 176.117 -0.176 0.000 1.008 200 I CA -0.685 60.571 61.300 -0.073 0.000 1.104 200 I CB 1.725 39.611 38.000 -0.189 0.000 1.264 200 I HN 0.520 nan 8.210 nan 0.000 0.438 201 Q N 5.480 125.139 119.800 -0.234 0.000 2.235 201 Q HA 0.466 4.806 4.340 0.000 0.000 0.250 201 Q C -0.983 174.834 176.000 -0.305 0.000 0.909 201 Q CA -0.508 55.185 55.803 -0.183 0.000 0.910 201 Q CB 1.905 30.564 28.738 -0.131 0.000 1.223 201 Q HN 0.549 nan 8.270 nan 0.000 0.432 202 H N 1.325 120.352 119.070 -0.073 0.000 2.637 202 H HA 0.419 4.975 4.556 -0.000 0.000 0.363 202 H C -0.864 174.444 175.328 -0.033 0.000 1.131 202 H CA -0.714 55.301 56.048 -0.054 0.000 1.183 202 H CB 2.390 32.125 29.762 -0.045 0.000 1.637 202 H HN 0.409 nan 8.280 nan 0.000 0.531 203 K N 3.663 124.134 120.400 0.119 0.000 2.443 203 K HA 0.439 4.759 4.320 0.000 0.000 0.252 203 K C -1.615 175.073 176.600 0.147 0.000 0.933 203 K CA -0.557 55.800 56.287 0.117 0.000 0.792 203 K CB 1.632 34.183 32.500 0.084 0.000 1.185 203 K HN 0.468 nan 8.250 nan 0.000 0.425 204 L N 2.392 123.706 121.223 0.151 0.000 2.330 204 L HA 0.564 4.904 4.340 0.000 0.000 0.271 204 L C 0.022 176.984 176.870 0.154 0.000 1.013 204 L CA -0.729 54.208 54.840 0.162 0.000 0.816 204 L CB 2.200 44.380 42.059 0.202 0.000 1.287 204 L HN 0.888 nan 8.230 nan 0.000 0.435 205 T N -0.658 113.981 114.554 0.141 0.000 2.906 205 T HA 0.693 5.043 4.350 0.000 0.000 0.295 205 T C -0.791 173.998 174.700 0.148 0.000 1.075 205 T CA -0.924 61.257 62.100 0.136 0.000 1.005 205 T CB 2.443 71.383 68.868 0.121 0.000 1.136 205 T HN 0.651 nan 8.240 nan 0.000 0.498 206 R N 0.624 121.214 120.500 0.151 0.000 2.584 206 R HA 0.493 4.833 4.340 0.000 0.000 0.276 206 R C -1.866 174.525 176.300 0.153 0.000 1.046 206 R CA -0.482 55.726 56.100 0.181 0.000 0.906 206 R CB 1.963 32.361 30.300 0.165 0.000 1.215 206 R HN 0.972 nan 8.270 nan 0.000 0.449 207 E N 3.231 123.554 120.200 0.205 0.000 2.274 207 E HA 0.115 4.465 4.350 0.000 0.000 0.269 207 E C -1.727 174.986 176.600 0.188 0.000 0.891 207 E CA -0.674 55.819 56.400 0.154 0.000 0.784 207 E CB 1.598 31.382 29.700 0.141 0.000 1.225 207 E HN 0.628 nan 8.360 nan 0.000 0.412 208 D N 3.072 123.533 120.400 0.102 0.000 2.425 208 D HA 0.077 4.717 4.640 0.000 0.000 0.247 208 D C -0.096 176.266 176.300 0.104 0.000 1.147 208 D CA 0.258 54.323 54.000 0.107 0.000 0.879 208 D CB 0.671 41.468 40.800 -0.006 0.000 1.179 208 D HN 0.392 nan 8.370 nan 0.000 0.456 209 R N 2.359 122.938 120.500 0.132 0.000 2.734 209 R HA 0.203 4.543 4.340 0.000 0.000 0.395 209 R C -0.486 175.851 176.300 0.062 0.000 1.096 209 R CA -0.494 55.650 56.100 0.074 0.000 1.071 209 R CB 0.781 31.118 30.300 0.062 0.000 1.348 209 R HN 0.286 nan 8.270 nan 0.000 0.600 210 S N 1.585 117.321 115.700 0.060 0.000 2.564 210 S HA 0.075 4.545 4.470 0.000 0.000 0.278 210 S C 0.104 174.716 174.600 0.020 0.000 1.333 210 S CA -0.180 58.048 58.200 0.046 0.000 1.048 210 S CB 0.810 64.027 63.200 0.030 0.000 0.900 210 S HN 0.377 nan 8.310 nan 0.000 0.505 211 D N 0.808 121.218 120.400 0.017 0.000 2.784 211 D HA 0.642 5.282 4.640 0.000 0.000 0.256 211 D C 0.750 177.053 176.300 0.005 0.000 1.129 211 D CA -0.547 53.457 54.000 0.007 0.000 1.102 211 D CB -0.029 40.774 40.800 0.005 0.000 1.330 211 D HN 0.349 nan 8.370 nan 0.000 0.626 212 A N -0.975 121.847 122.820 0.002 0.000 2.016 212 A HA 0.027 4.347 4.320 0.000 0.000 0.217 212 A C 1.796 179.383 177.584 0.005 0.000 1.162 212 A CA 1.125 53.163 52.037 0.001 0.000 0.662 212 A CB -0.508 18.492 19.000 -0.000 0.000 0.812 212 A HN 0.373 nan 8.150 nan 0.000 0.450 213 K N -0.516 119.888 120.400 0.008 0.000 2.166 213 K HA 0.137 4.457 4.320 0.000 0.000 0.201 213 K C -0.412 176.198 176.600 0.016 0.000 1.052 213 K CA 0.772 57.065 56.287 0.011 0.000 0.969 213 K CB 0.152 32.657 32.500 0.010 0.000 0.761 213 K HN 0.500 nan 8.250 nan 0.000 0.459 214 N N -0.215 118.496 118.700 0.019 0.000 2.264 214 N HA 0.112 4.852 4.740 0.000 0.000 0.288 214 N C -1.784 173.751 175.510 0.041 0.000 1.094 214 N CA -0.653 52.414 53.050 0.029 0.000 0.817 214 N CB 1.856 40.358 38.487 0.024 0.000 1.604 214 N HN -0.058 nan 8.380 nan 0.000 0.473 215 Q N 1.951 121.787 119.800 0.060 0.000 2.286 215 Q HA 0.212 4.552 4.340 0.000 0.000 0.267 215 Q C -1.064 175.042 176.000 0.176 0.000 1.028 215 Q CA 0.388 56.254 55.803 0.105 0.000 0.901 215 Q CB 0.347 29.140 28.738 0.092 0.000 1.183 215 Q HN 0.389 nan 8.270 nan 0.000 0.392 216 K N 4.188 124.715 120.400 0.211 0.000 2.502 216 K HA 0.538 4.858 4.320 0.000 0.000 0.257 216 K C -1.613 175.191 176.600 0.340 0.000 0.938 216 K CA -0.682 55.700 56.287 0.159 0.000 0.819 216 K CB 1.601 34.126 32.500 0.041 0.000 1.333 216 K HN 0.696 nan 8.250 nan 0.000 0.434 217 W N -0.099 121.169 121.300 -0.053 0.000 3.025 217 W HA 0.495 5.155 4.660 0.000 0.000 0.343 217 W C -1.483 175.032 176.519 -0.006 0.000 1.246 217 W CA -0.983 56.347 57.345 -0.025 0.000 1.178 217 W CB 0.645 30.084 29.460 -0.035 0.000 1.463 217 W HN 0.555 nan 8.180 nan 0.000 0.578 218 H N 1.372 120.514 119.070 0.119 0.000 2.505 218 H HA 0.668 5.224 4.556 -0.000 0.000 0.338 218 H C -1.416 173.956 175.328 0.073 0.000 1.057 218 H CA -0.607 55.431 56.048 -0.016 0.000 1.202 218 H CB 1.304 31.069 29.762 0.005 0.000 1.466 218 H HN 0.587 nan 8.280 nan 0.000 0.499 219 L N 4.111 125.091 121.223 -0.405 0.000 2.346 219 L HA 0.522 4.862 4.340 0.000 0.000 0.274 219 L C -0.490 176.172 176.870 -0.347 0.000 1.007 219 L CA -0.567 54.148 54.840 -0.208 0.000 0.818 219 L CB 2.319 44.297 42.059 -0.134 0.000 1.284 219 L HN 0.644 nan 8.230 nan 0.000 0.424 220 T N 2.220 116.706 114.554 -0.115 0.000 2.893 220 T HA 0.363 4.713 4.350 0.000 0.000 0.293 220 T C -1.261 173.463 174.700 0.040 0.000 1.027 220 T CA -0.474 61.596 62.100 -0.051 0.000 0.988 220 T CB 2.059 70.944 68.868 0.027 0.000 1.043 220 T HN 0.546 nan 8.240 nan 0.000 0.461 221 E N 1.479 121.710 120.200 0.053 0.000 2.266 221 E HA 0.330 4.680 4.350 0.000 0.000 0.268 221 E C -1.577 175.139 176.600 0.193 0.000 0.879 221 E CA -0.674 55.803 56.400 0.128 0.000 0.762 221 E CB 1.511 31.293 29.700 0.137 0.000 1.199 221 E HN 0.749 nan 8.360 nan 0.000 0.422 222 H N 2.059 121.179 119.070 0.082 0.000 2.658 222 H HA 0.677 5.233 4.556 -0.000 0.000 0.337 222 H C -1.760 173.595 175.328 0.044 0.000 1.009 222 H CA -0.694 55.395 56.048 0.069 0.000 1.231 222 H CB 1.454 31.249 29.762 0.055 0.000 1.508 222 H HN 0.512 nan 8.280 nan 0.000 0.517 223 A N 6.273 129.135 122.820 0.070 0.000 2.393 223 A HA 0.608 4.928 4.320 0.000 0.000 0.306 223 A C -1.256 176.216 177.584 -0.186 0.000 1.050 223 A CA -0.645 51.292 52.037 -0.167 0.000 0.724 223 A CB 1.166 20.058 19.000 -0.179 0.000 1.248 223 A HN 0.682 nan 8.150 nan 0.000 0.424 224 I N 1.717 122.118 120.570 -0.281 0.000 2.534 224 I HA 0.516 4.686 4.170 0.000 0.000 0.288 224 I C 0.449 176.412 176.117 -0.258 0.000 1.077 224 I CA -0.621 60.545 61.300 -0.224 0.000 1.051 224 I CB 2.069 39.958 38.000 -0.184 0.000 1.234 224 I HN 0.777 nan 8.210 nan 0.000 0.425 225 A N 4.693 127.294 122.820 -0.365 0.000 2.340 225 A HA 0.833 5.153 4.320 0.000 0.000 0.268 225 A C 0.032 177.503 177.584 -0.188 0.000 1.100 225 A CA -0.076 51.736 52.037 -0.375 0.000 0.803 225 A CB 0.579 18.972 19.000 -1.012 0.000 1.043 225 A HN 0.815 nan 8.150 nan 0.000 0.488 226 S N 0.096 115.771 115.700 -0.042 0.000 2.611 226 S HA 0.769 5.239 4.470 0.000 0.000 0.268 226 S C -0.039 174.577 174.600 0.027 0.000 1.156 226 S CA -0.282 57.916 58.200 -0.005 0.000 0.817 226 S CB 0.844 64.065 63.200 0.035 0.000 1.122 226 S HN 1.645 nan 8.310 nan 0.000 0.466 227 G N 0.264 109.034 108.800 -0.051 0.000 2.557 227 G HA2 0.563 4.523 3.960 0.000 0.000 0.302 227 G HA3 0.563 4.523 3.960 0.000 0.000 0.302 227 G C -0.158 174.735 174.900 -0.012 0.000 1.311 227 G CA -0.444 44.539 45.100 -0.195 0.000 1.030 227 G HN 1.088 nan 8.290 nan 0.000 0.509 228 S N -1.076 114.573 115.700 -0.086 0.000 2.560 228 S HA 0.293 4.763 4.470 0.000 0.000 0.284 228 S C 1.643 176.329 174.600 0.143 0.000 1.327 228 S CA 0.284 58.607 58.200 0.205 0.000 1.055 228 S CB 0.766 64.099 63.200 0.221 0.000 0.868 228 S HN 1.123 nan 8.310 nan 0.000 0.506 229 A N 5.119 128.043 122.820 0.175 0.000 2.168 229 A HA 0.205 4.525 4.320 0.000 0.000 0.215 229 A C 0.506 178.138 177.584 0.079 0.000 1.152 229 A CA 0.504 52.599 52.037 0.098 0.000 0.716 229 A CB -0.307 18.741 19.000 0.079 0.000 0.794 229 A HN 0.644 nan 8.150 nan 0.000 0.465 230 L N 0.850 122.134 121.223 0.101 0.000 2.289 230 L HA 0.423 4.763 4.340 0.000 0.000 0.285 230 L C -1.915 174.992 176.870 0.061 0.000 1.049 230 L CA -1.927 52.960 54.840 0.079 0.000 0.804 230 L CB -0.287 41.828 42.059 0.092 0.000 1.195 230 L HN 0.083 nan 8.230 nan 0.000 0.428 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.118 63.100 0.029 0.000 0.800 231 P CB 0.000 31.714 31.700 0.023 0.000 0.726