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 1okj_1_B DATA FIRST_RESID -4 DATA SEQUENCE KKAGLRILAI DTATEAcSVA LWNDGTVNAH FELcPREHTQ RILPMVQDIL DATA SEQUENCE TTSGTSLTDI NALAYGRGPG SFTGVRIGIG IAQGLALGAE LPMIGVSTLM DATA SEQUENCE TMAQGAWRKN GATRVLAAID ARMGEVYWAE YQRDENGIWH GEETEAVLKP DATA SEQUENCE EIVHERMQQL SGEWVTVGTG WQAWPDLGKE SGLVLRDGEV LLPAAEDMLP DATA SEQUENCE IACQMFAEGK TVAVEHAEPV YLR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 -4 K C 0.000 176.599 176.600 -0.001 0.000 0.988 -4 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 -4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 -3 K N 2.874 123.271 120.400 -0.005 0.000 2.363 -3 K HA 0.319 4.639 4.320 0.000 0.000 0.289 -3 K C -0.181 176.419 176.600 0.001 0.000 1.063 -3 K CA 0.106 56.392 56.287 -0.003 0.000 0.967 -3 K CB 0.675 33.170 32.500 -0.009 0.000 0.987 -3 K HN 0.272 nan 8.250 nan 0.000 0.473 -2 A N 3.320 126.146 122.820 0.010 0.000 2.507 -2 A HA 0.498 4.818 4.320 0.000 0.000 0.235 -2 A C 0.433 178.032 177.584 0.025 0.000 1.070 -2 A CA 0.596 52.645 52.037 0.019 0.000 0.768 -2 A CB 0.292 19.307 19.000 0.026 0.000 1.011 -2 A HN 0.930 nan 8.150 nan 0.000 0.502 -1 G N -0.557 108.265 108.800 0.037 0.000 2.361 -1 G HA2 0.414 4.374 3.960 0.000 0.000 0.299 -1 G HA3 0.414 4.374 3.960 0.000 0.000 0.299 -1 G C -0.919 174.029 174.900 0.079 0.000 1.544 -1 G CA -0.903 44.234 45.100 0.061 0.000 0.860 -1 G HN 0.997 nan 8.290 nan 0.000 0.610 0 L N 0.706 122.012 121.223 0.138 0.000 2.559 0 L HA 0.295 4.635 4.340 0.000 0.000 0.274 0 L C 0.255 177.245 176.870 0.200 0.000 1.205 0 L CA 0.321 55.238 54.840 0.128 0.000 0.907 0 L CB 0.079 42.238 42.059 0.166 0.000 1.153 0 L HN 0.515 nan 8.230 nan 0.000 0.490 1 R N 6.514 127.043 120.500 0.047 0.000 2.451 1 R HA 0.589 4.929 4.340 0.000 0.000 0.307 1 R C -1.164 175.130 176.300 -0.010 0.000 0.965 1 R CA -0.571 55.566 56.100 0.061 0.000 0.865 1 R CB 1.783 32.084 30.300 0.001 0.000 1.174 1 R HN 0.564 nan 8.270 nan 0.000 0.455 2 I N 4.205 124.823 120.570 0.081 0.000 2.478 2 I HA 0.235 4.405 4.170 0.000 0.000 0.287 2 I C -1.087 175.066 176.117 0.059 0.000 1.042 2 I CA -1.085 60.220 61.300 0.008 0.000 1.067 2 I CB 2.171 40.142 38.000 -0.048 0.000 1.233 2 I HN 0.306 nan 8.210 nan 0.000 0.431 3 L N 7.094 128.334 121.223 0.030 0.000 2.282 3 L HA 0.812 5.152 4.340 0.000 0.000 0.288 3 L C -0.253 176.645 176.870 0.046 0.000 1.033 3 L CA 0.074 54.939 54.840 0.041 0.000 0.807 3 L CB 1.179 43.256 42.059 0.030 0.000 1.209 3 L HN 0.676 nan 8.230 nan 0.000 0.423 4 A N 6.833 129.684 122.820 0.053 0.000 2.355 4 A HA 0.832 5.152 4.320 0.000 0.000 0.317 4 A C -0.770 176.846 177.584 0.053 0.000 1.094 4 A CA -0.569 51.498 52.037 0.051 0.000 0.764 4 A CB 0.940 19.966 19.000 0.043 0.000 1.230 4 A HN 0.889 nan 8.150 nan 0.000 0.448 5 I N -1.143 119.460 120.570 0.056 0.000 2.934 5 I HA 0.952 5.122 4.170 0.000 0.000 0.306 5 I C -1.422 174.721 176.117 0.043 0.000 1.110 5 I CA -0.799 60.529 61.300 0.047 0.000 1.019 5 I CB 2.619 40.644 38.000 0.041 0.000 1.227 5 I HN 0.582 nan 8.210 nan 0.000 0.434 6 D N 1.638 122.052 120.400 0.023 0.000 2.886 6 D HA 0.447 5.087 4.640 0.000 0.000 0.216 6 D C -0.552 175.740 176.300 -0.013 0.000 1.256 6 D CA -0.082 53.925 54.000 0.013 0.000 0.844 6 D CB 2.171 42.979 40.800 0.014 0.000 1.669 6 D HN 0.846 nan 8.370 nan 0.000 0.513 7 T N 0.350 114.899 114.554 -0.009 0.000 3.475 7 T HA 0.452 4.802 4.350 0.000 0.000 0.310 7 T C 1.389 176.084 174.700 -0.009 0.000 0.963 7 T CA 0.309 62.397 62.100 -0.020 0.000 0.985 7 T CB 0.372 69.230 68.868 -0.016 0.000 1.198 7 T HN 0.352 nan 8.240 nan 0.000 0.508 8 A N 2.181 124.999 122.820 -0.003 0.000 1.978 8 A HA 0.211 4.531 4.320 0.000 0.000 0.220 8 A C 1.752 179.351 177.584 0.026 0.000 1.170 8 A CA 1.740 53.778 52.037 0.002 0.000 0.636 8 A CB -0.829 18.167 19.000 -0.008 0.000 0.810 8 A HN 0.830 nan 8.150 nan 0.000 0.448 9 T N -4.679 109.892 114.554 0.029 0.000 2.735 9 T HA 0.404 4.754 4.350 0.000 0.000 0.262 9 T C 0.811 175.526 174.700 0.024 0.000 0.955 9 T CA 0.196 62.324 62.100 0.048 0.000 1.022 9 T CB 0.995 69.904 68.868 0.069 0.000 1.455 9 T HN 0.213 nan 8.240 nan 0.000 0.583 10 E N 0.166 120.384 120.200 0.030 0.000 2.265 10 E HA 0.049 4.399 4.350 0.000 0.000 0.196 10 E C 0.865 177.440 176.600 -0.041 0.000 0.996 10 E CA 0.518 56.922 56.400 0.006 0.000 0.832 10 E CB -0.401 29.310 29.700 0.019 0.000 0.756 10 E HN 0.748 nan 8.360 nan 0.000 0.491 11 A N 0.344 123.128 122.820 -0.061 0.000 2.340 11 A HA 0.361 4.681 4.320 0.000 0.000 0.268 11 A C -0.120 177.330 177.584 -0.223 0.000 1.100 11 A CA -0.241 51.663 52.037 -0.221 0.000 0.803 11 A CB 0.301 19.146 19.000 -0.258 0.000 1.043 11 A HN 0.457 nan 8.150 nan 0.000 0.488 12 c N 1.482 119.886 118.600 -0.325 0.000 2.381 12 c HA 0.858 5.428 4.570 0.000 0.000 0.328 12 c C 0.002 173.932 174.090 -0.268 0.000 1.190 12 c CA -0.411 55.795 56.329 -0.205 0.000 1.369 12 c CB -0.173 42.263 42.510 -0.123 0.000 2.029 12 c HN 1.139 nan 8.230 nan 0.000 0.448 13 S N 1.870 117.478 115.700 -0.153 0.000 2.618 13 S HA 0.945 5.415 4.470 0.000 0.000 0.277 13 S C -1.215 173.403 174.600 0.029 0.000 1.138 13 S CA -0.623 57.542 58.200 -0.059 0.000 0.844 13 S CB 1.618 64.828 63.200 0.016 0.000 1.127 13 S HN 1.114 nan 8.310 nan 0.000 0.474 14 V N 0.101 120.063 119.914 0.081 0.000 2.971 14 V HA 0.965 5.085 4.120 0.000 0.000 0.309 14 V C -0.536 175.599 176.094 0.069 0.000 1.130 14 V CA -0.195 62.150 62.300 0.075 0.000 0.964 14 V CB 1.754 33.629 31.823 0.087 0.000 1.029 14 V HN 1.567 nan 8.190 nan 0.000 0.427 15 A N 3.136 125.988 122.820 0.054 0.000 2.566 15 A HA 0.888 5.208 4.320 0.000 0.000 0.297 15 A C -2.065 175.550 177.584 0.052 0.000 1.059 15 A CA -0.428 51.635 52.037 0.043 0.000 0.691 15 A CB 1.793 20.838 19.000 0.074 0.000 1.282 15 A HN 1.115 nan 8.150 nan 0.000 0.401 16 L N 2.003 123.248 121.223 0.037 0.000 2.386 16 L HA 0.764 5.104 4.340 0.000 0.000 0.271 16 L C -1.162 175.763 176.870 0.092 0.000 0.993 16 L CA -0.357 54.516 54.840 0.055 0.000 0.819 16 L CB 1.650 43.712 42.059 0.006 0.000 1.294 16 L HN 0.813 nan 8.230 nan 0.000 0.414 17 W N 7.240 128.516 121.300 -0.039 0.000 2.283 17 W HA 0.392 5.052 4.660 0.000 0.000 0.317 17 W C -1.273 175.219 176.519 -0.045 0.000 1.042 17 W CA -0.514 56.808 57.345 -0.038 0.000 1.348 17 W CB 1.076 30.513 29.460 -0.040 0.000 1.216 17 W HN 0.734 nan 8.180 nan 0.000 0.404 18 N N 5.962 124.418 118.700 -0.407 0.000 2.540 18 N HA 0.054 4.795 4.740 0.000 0.000 0.275 18 N C -1.125 174.149 175.510 -0.393 0.000 1.053 18 N CA -0.207 52.678 53.050 -0.275 0.000 0.876 18 N CB 0.694 39.089 38.487 -0.153 0.000 1.284 18 N HN 0.387 nan 8.380 nan 0.000 0.518 19 D N 3.433 123.659 120.400 -0.290 0.000 3.038 19 D HA -0.146 4.494 4.640 0.000 0.000 0.229 19 D C 1.230 177.321 176.300 -0.348 0.000 1.182 19 D CA 1.880 55.752 54.000 -0.212 0.000 0.852 19 D CB -1.261 39.466 40.800 -0.122 0.000 0.932 19 D HN 1.019 nan 8.370 nan 0.000 0.406 20 G N -0.547 107.931 108.800 -0.536 0.000 2.284 20 G HA2 -0.320 3.640 3.960 0.000 0.000 0.261 20 G HA3 -0.320 3.640 3.960 0.000 0.000 0.261 20 G C 0.579 174.954 174.900 -0.875 0.000 0.997 20 G CA 1.336 46.097 45.100 -0.564 0.000 0.621 20 G HN 1.232 nan 8.290 nan 0.000 0.534 21 T N -2.253 111.789 114.554 -0.852 0.000 2.950 21 T HA 0.737 5.087 4.350 0.000 0.000 0.288 21 T C -0.423 173.923 174.700 -0.590 0.000 1.035 21 T CA -0.398 61.348 62.100 -0.590 0.000 1.028 21 T CB 2.888 71.565 68.868 -0.318 0.000 1.109 21 T HN 0.768 nan 8.240 nan 0.000 0.514 22 V N 2.579 122.322 119.914 -0.285 0.000 2.417 22 V HA 0.489 4.609 4.120 0.000 0.000 0.291 22 V C -0.599 175.436 176.094 -0.097 0.000 1.024 22 V CA -0.918 61.316 62.300 -0.111 0.000 0.861 22 V CB 1.408 33.251 31.823 0.033 0.000 0.985 22 V HN 0.886 nan 8.190 nan 0.000 0.436 23 N N 3.889 122.534 118.700 -0.092 0.000 2.483 23 N HA 0.767 5.507 4.740 0.000 0.000 0.267 23 N C -0.570 174.852 175.510 -0.147 0.000 0.998 23 N CA -0.077 52.896 53.050 -0.128 0.000 0.918 23 N CB 2.288 40.697 38.487 -0.131 0.000 1.215 23 N HN 0.826 nan 8.380 nan 0.000 0.500 24 A N 1.946 124.654 122.820 -0.188 0.000 2.566 24 A HA 0.730 5.050 4.320 0.000 0.000 0.292 24 A C -1.406 176.028 177.584 -0.249 0.000 1.112 24 A CA -0.589 51.350 52.037 -0.163 0.000 0.707 24 A CB 1.748 20.749 19.000 0.001 0.000 1.302 24 A HN 0.613 nan 8.150 nan 0.000 0.409 25 H N -0.530 118.596 119.070 0.094 0.000 2.768 25 H HA 0.670 5.226 4.556 0.000 0.000 0.371 25 H C -1.971 173.461 175.328 0.174 0.000 1.151 25 H CA -0.592 55.520 56.048 0.107 0.000 1.165 25 H CB 1.906 31.703 29.762 0.060 0.000 1.722 25 H HN 0.634 nan 8.280 nan 0.000 0.543 26 F N 1.248 121.292 119.950 0.155 0.000 2.573 26 F HA 0.414 4.941 4.527 0.000 0.000 0.316 26 F C -0.969 174.870 175.800 0.065 0.000 1.148 26 F CA -0.256 57.796 58.000 0.088 0.000 0.940 26 F CB 1.601 40.639 39.000 0.064 0.000 1.214 26 F HN 0.531 nan 8.300 nan 0.000 0.448 27 E N 4.603 124.580 120.200 -0.372 0.000 2.458 27 E HA 0.527 4.877 4.350 0.000 0.000 0.278 27 E C -1.680 174.698 176.600 -0.370 0.000 1.004 27 E CA -1.089 55.194 56.400 -0.194 0.000 0.823 27 E CB 2.895 32.537 29.700 -0.095 0.000 1.396 27 E HN 0.506 nan 8.360 nan 0.000 0.463 28 L N 0.749 121.882 121.223 -0.149 0.000 2.325 28 L HA 0.485 4.825 4.340 0.000 0.000 0.278 28 L C -0.853 175.967 176.870 -0.084 0.000 1.023 28 L CA -0.759 54.010 54.840 -0.118 0.000 0.811 28 L CB 1.504 43.548 42.059 -0.024 0.000 1.249 28 L HN 0.580 nan 8.230 nan 0.000 0.431 29 c N 3.394 121.949 118.600 -0.074 0.000 3.003 29 c HA 0.282 4.852 4.570 0.000 0.000 0.241 29 c C -2.083 171.988 174.090 -0.031 0.000 1.224 29 c CA -1.453 54.854 56.329 -0.036 0.000 1.560 29 c CB 0.212 42.709 42.510 -0.023 0.000 1.768 29 c HN 0.461 nan 8.230 nan 0.000 0.440 30 P HA 0.092 nan 4.420 nan 0.000 0.266 30 P C 0.009 177.227 177.300 -0.136 0.000 1.195 30 P CA 0.735 63.784 63.100 -0.084 0.000 0.768 30 P CB 0.432 32.073 31.700 -0.099 0.000 0.838 31 R N 1.387 121.844 120.500 -0.072 0.000 3.525 31 R HA -0.179 4.161 4.340 0.000 0.000 0.276 31 R C 0.055 176.428 176.300 0.122 0.000 1.116 31 R CA 0.438 56.520 56.100 -0.030 0.000 0.745 31 R CB -1.878 28.332 30.300 -0.149 0.000 1.185 31 R HN 0.543 nan 8.270 nan 0.000 0.454 32 E N -1.913 118.350 120.200 0.105 0.000 2.971 32 E HA -0.211 4.139 4.350 0.000 0.000 0.278 32 E C -0.718 176.007 176.600 0.208 0.000 1.009 32 E CA 1.282 57.760 56.400 0.131 0.000 0.862 32 E CB -1.479 28.285 29.700 0.107 0.000 1.436 32 E HN 0.575 nan 8.360 nan 0.000 0.434 33 H N 0.538 119.602 119.070 -0.010 0.000 3.045 33 H HA 0.189 4.745 4.556 0.000 0.000 0.254 33 H C 1.463 176.778 175.328 -0.022 0.000 1.747 33 H CA 0.840 56.880 56.048 -0.013 0.000 1.444 33 H CB -0.332 29.423 29.762 -0.012 0.000 1.778 33 H HN 0.180 nan 8.280 nan 0.000 0.544 34 T N -1.543 113.048 114.554 0.062 0.000 3.169 34 T HA -0.055 4.295 4.350 0.000 0.000 0.250 34 T C 1.405 176.105 174.700 -0.001 0.000 1.111 34 T CA -0.152 61.958 62.100 0.017 0.000 1.010 34 T CB 0.209 69.079 68.868 0.003 0.000 0.984 34 T HN 0.283 nan 8.240 nan 0.000 0.537 35 Q N 1.202 120.998 119.800 -0.005 0.000 2.181 35 Q HA 0.027 4.367 4.340 0.000 0.000 0.205 35 Q C 2.246 178.239 176.000 -0.012 0.000 0.980 35 Q CA 0.969 56.762 55.803 -0.016 0.000 0.862 35 Q CB -0.380 28.342 28.738 -0.026 0.000 0.905 35 Q HN 0.287 nan 8.270 nan 0.000 0.429 36 R N 0.362 120.857 120.500 -0.008 0.000 2.303 36 R HA -0.063 4.277 4.340 0.000 0.000 0.225 36 R C 1.755 178.045 176.300 -0.017 0.000 1.114 36 R CA 0.660 56.750 56.100 -0.017 0.000 1.007 36 R CB -0.435 29.851 30.300 -0.023 0.000 0.861 36 R HN 0.365 nan 8.270 nan 0.000 0.471 37 I N 0.572 121.135 120.570 -0.012 0.000 2.226 37 I HA -0.260 3.910 4.170 0.000 0.000 0.245 37 I C 2.147 178.268 176.117 0.007 0.000 1.100 37 I CA 1.022 62.321 61.300 -0.003 0.000 1.374 37 I CB -0.633 37.364 38.000 -0.004 0.000 1.057 37 I HN 0.068 nan 8.210 nan 0.000 0.413 38 L N 0.818 122.041 121.223 -0.000 0.000 1.994 38 L HA -0.128 4.212 4.340 0.000 0.000 0.208 38 L C 0.102 176.976 176.870 0.007 0.000 1.071 38 L CA 2.257 57.098 54.840 0.003 0.000 0.745 38 L CB -3.039 39.017 42.059 -0.005 0.000 0.892 38 L HN 0.165 nan 8.230 nan 0.000 0.431 39 P HA -0.128 nan 4.420 nan 0.000 0.217 39 P C 2.160 179.464 177.300 0.008 0.000 1.150 39 P CA 1.250 64.347 63.100 -0.005 0.000 0.832 39 P CB -0.019 31.668 31.700 -0.023 0.000 0.787 40 M N -1.164 118.443 119.600 0.013 0.000 2.108 40 M HA -0.147 4.333 4.480 0.000 0.000 0.261 40 M C 1.961 178.348 176.300 0.146 0.000 1.066 40 M CA 1.665 57.015 55.300 0.083 0.000 1.107 40 M CB -0.926 31.730 32.600 0.092 0.000 1.356 40 M HN -0.190 nan 8.290 nan 0.000 0.406 41 V N 0.003 119.964 119.914 0.080 0.000 2.295 41 V HA -0.286 3.834 4.120 0.000 0.000 0.246 41 V C 2.317 178.444 176.094 0.055 0.000 1.049 41 V CA 2.081 64.419 62.300 0.063 0.000 1.024 41 V CB -0.718 31.127 31.823 0.037 0.000 0.648 41 V HN 0.457 nan 8.190 nan 0.000 0.447 42 Q N 0.722 120.547 119.800 0.042 0.000 2.030 42 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 42 Q C 1.872 177.899 176.000 0.044 0.000 0.986 42 Q CA 2.627 58.449 55.803 0.032 0.000 0.843 42 Q CB -0.744 28.005 28.738 0.019 0.000 0.904 42 Q HN 0.718 nan 8.270 nan 0.000 0.420 43 D N -0.799 119.639 120.400 0.063 0.000 2.116 43 D HA -0.178 4.462 4.640 0.000 0.000 0.193 43 D C 1.790 178.153 176.300 0.106 0.000 0.998 43 D CA 1.861 55.914 54.000 0.089 0.000 0.836 43 D CB -0.244 40.625 40.800 0.116 0.000 0.951 43 D HN 0.438 nan 8.370 nan 0.000 0.449 44 I N -0.023 120.620 120.570 0.122 0.000 2.226 44 I HA -0.229 3.941 4.170 0.000 0.000 0.245 44 I C 2.365 178.492 176.117 0.017 0.000 1.100 44 I CA 0.593 61.919 61.300 0.045 0.000 1.374 44 I CB -0.213 37.790 38.000 0.006 0.000 1.057 44 I HN 0.191 nan 8.210 nan 0.000 0.413 45 L N -0.022 121.215 121.223 0.024 0.000 2.017 45 L HA -0.215 4.125 4.340 0.000 0.000 0.208 45 L C 2.658 179.532 176.870 0.008 0.000 1.073 45 L CA 1.710 56.556 54.840 0.011 0.000 0.745 45 L CB -1.013 41.054 42.059 0.014 0.000 0.894 45 L HN 0.251 nan 8.230 nan 0.000 0.432 46 T N -1.353 113.210 114.554 0.016 0.000 2.684 46 T HA -0.200 4.150 4.350 0.000 0.000 0.267 46 T C 1.891 176.596 174.700 0.008 0.000 1.036 46 T CA 1.970 64.077 62.100 0.012 0.000 1.148 46 T CB -0.289 68.589 68.868 0.017 0.000 0.863 46 T HN 0.301 nan 8.240 nan 0.000 0.436 47 T N 1.981 116.543 114.554 0.013 0.000 2.788 47 T HA -0.089 4.261 4.350 0.000 0.000 0.268 47 T C 2.241 176.933 174.700 -0.013 0.000 1.044 47 T CA 1.572 63.675 62.100 0.005 0.000 1.139 47 T CB -0.315 68.561 68.868 0.014 0.000 0.867 47 T HN 0.594 nan 8.240 nan 0.000 0.454 48 S N -0.075 115.613 115.700 -0.020 0.000 2.548 48 S HA 0.358 4.828 4.470 0.000 0.000 0.215 48 S C 1.708 176.291 174.600 -0.028 0.000 0.976 48 S CA 0.516 58.695 58.200 -0.035 0.000 0.908 48 S CB -0.014 63.158 63.200 -0.047 0.000 0.781 48 S HN 0.663 nan 8.310 nan 0.000 0.519 49 G N 1.031 109.821 108.800 -0.017 0.000 2.176 49 G HA2 -0.230 3.730 3.960 0.000 0.000 0.252 49 G HA3 -0.230 3.730 3.960 0.000 0.000 0.252 49 G C 0.031 174.923 174.900 -0.013 0.000 1.024 49 G CA 0.385 45.476 45.100 -0.013 0.000 0.755 49 G HN 0.601 nan 8.290 nan 0.000 0.507 50 T N 0.318 114.864 114.554 -0.013 0.000 2.837 50 T HA 0.618 4.968 4.350 0.000 0.000 0.285 50 T C 0.258 174.956 174.700 -0.004 0.000 0.984 50 T CA 0.392 62.486 62.100 -0.011 0.000 1.049 50 T CB 1.838 70.698 68.868 -0.014 0.000 0.947 50 T HN 0.520 nan 8.240 nan 0.000 0.472 51 S N 1.618 117.316 115.700 -0.002 0.000 2.537 51 S HA 0.378 4.848 4.470 0.000 0.000 0.301 51 S C 1.111 175.713 174.600 0.002 0.000 1.092 51 S CA -0.813 57.388 58.200 0.001 0.000 1.048 51 S CB 0.758 63.959 63.200 0.001 0.000 1.053 51 S HN 0.529 nan 8.310 nan 0.000 0.501 52 L N 4.127 125.353 121.223 0.004 0.000 2.129 52 L HA -0.058 4.282 4.340 0.000 0.000 0.212 52 L C 2.720 179.593 176.870 0.005 0.000 1.087 52 L CA 2.591 57.434 54.840 0.005 0.000 0.757 52 L CB -1.324 40.738 42.059 0.005 0.000 0.896 52 L HN 0.985 nan 8.230 nan 0.000 0.434 53 T N -5.433 109.124 114.554 0.005 0.000 3.072 53 T HA -0.077 4.273 4.350 0.000 0.000 0.266 53 T C 1.358 176.062 174.700 0.008 0.000 1.127 53 T CA 0.881 62.985 62.100 0.008 0.000 1.107 53 T CB -0.284 68.588 68.868 0.008 0.000 0.910 53 T HN 0.261 nan 8.240 nan 0.000 0.513 54 D N 0.877 121.279 120.400 0.004 0.000 2.333 54 D HA 0.155 4.795 4.640 0.000 0.000 0.208 54 D C 0.647 176.944 176.300 -0.005 0.000 0.984 54 D CA 0.026 54.026 54.000 0.001 0.000 0.873 54 D CB 0.117 40.916 40.800 -0.002 0.000 0.935 54 D HN 0.385 nan 8.370 nan 0.000 0.521 55 I N 2.136 122.702 120.570 -0.007 0.000 2.648 55 I HA -0.046 4.124 4.170 0.000 0.000 0.284 55 I C 1.507 177.598 176.117 -0.043 0.000 1.153 55 I CA 0.156 61.443 61.300 -0.023 0.000 1.426 55 I CB 0.422 38.415 38.000 -0.012 0.000 1.381 55 I HN -0.119 nan 8.210 nan 0.000 0.571 56 N N 3.952 122.580 118.700 -0.120 0.000 2.333 56 N HA 0.122 4.862 4.740 0.000 0.000 0.178 56 N C 0.334 175.727 175.510 -0.195 0.000 1.018 56 N CA 0.575 53.496 53.050 -0.215 0.000 0.882 56 N CB 0.670 38.833 38.487 -0.540 0.000 0.984 56 N HN 0.759 nan 8.380 nan 0.000 0.434 57 A N 0.098 122.808 122.820 -0.184 0.000 2.594 57 A HA 0.540 4.860 4.320 0.000 0.000 0.296 57 A C -1.724 175.856 177.584 -0.007 0.000 1.061 57 A CA -0.583 51.426 52.037 -0.048 0.000 0.689 57 A CB 1.012 19.997 19.000 -0.024 0.000 1.280 57 A HN 0.106 nan 8.150 nan 0.000 0.406 58 L N 2.119 123.375 121.223 0.055 0.000 2.294 58 L HA 0.704 5.044 4.340 0.000 0.000 0.283 58 L C 0.374 177.320 176.870 0.126 0.000 1.015 58 L CA -0.494 54.389 54.840 0.071 0.000 0.831 58 L CB 1.089 43.188 42.059 0.068 0.000 1.217 58 L HN 0.977 nan 8.230 nan 0.000 0.420 59 A N 5.056 127.929 122.820 0.089 0.000 2.328 59 A HA 0.499 4.819 4.320 0.000 0.000 0.284 59 A C -1.059 176.596 177.584 0.117 0.000 1.160 59 A CA -0.251 51.826 52.037 0.067 0.000 0.818 59 A CB 0.246 19.244 19.000 -0.003 0.000 1.087 59 A HN 0.727 nan 8.150 nan 0.000 0.504 60 Y N 0.095 120.389 120.300 -0.010 0.000 2.570 60 Y HA 0.742 5.292 4.550 0.000 0.000 0.345 60 Y C 0.373 176.254 175.900 -0.032 0.000 1.014 60 Y CA -1.118 56.970 58.100 -0.020 0.000 1.063 60 Y CB 1.030 39.476 38.460 -0.023 0.000 1.272 60 Y HN 0.704 nan 8.280 nan 0.000 0.477 61 G N 2.081 110.921 108.800 0.067 0.000 2.360 61 G HA2 0.340 4.300 3.960 0.000 0.000 0.279 61 G HA3 0.340 4.300 3.960 0.000 0.000 0.279 61 G C 0.278 175.180 174.900 0.003 0.000 1.189 61 G CA -0.903 44.175 45.100 -0.037 0.000 0.941 61 G HN 0.931 nan 8.290 nan 0.000 0.445 62 R N 2.502 122.908 120.500 -0.158 0.000 2.297 62 R HA 0.422 4.762 4.340 0.000 0.000 0.197 62 R C 1.091 177.324 176.300 -0.112 0.000 0.943 62 R CA 0.258 56.306 56.100 -0.087 0.000 1.038 62 R CB -0.032 30.156 30.300 -0.187 0.000 0.957 62 R HN 0.995 nan 8.270 nan 0.000 0.484 63 G N 1.399 110.128 108.800 -0.119 0.000 2.582 63 G HA2 -0.194 3.766 3.960 0.000 0.000 0.222 63 G HA3 -0.194 3.766 3.960 0.000 0.000 0.222 63 G C -2.763 172.028 174.900 -0.182 0.000 1.311 63 G CA -0.506 44.500 45.100 -0.156 0.000 0.915 63 G HN 0.161 nan 8.290 nan 0.000 0.528 64 P HA 0.564 nan 4.420 nan 0.000 0.274 64 P C 0.654 177.727 177.300 -0.379 0.000 1.256 64 P CA 1.155 63.936 63.100 -0.532 0.000 0.795 64 P CB 1.541 32.594 31.700 -1.079 0.000 1.038 65 G N -0.490 108.138 108.800 -0.286 0.000 2.399 65 G HA2 0.198 4.158 3.960 0.000 0.000 0.256 65 G HA3 0.198 4.158 3.960 0.000 0.000 0.256 65 G C -0.860 174.163 174.900 0.204 0.000 1.236 65 G CA -0.166 44.985 45.100 0.085 0.000 0.914 65 G HN 0.591 nan 8.290 nan 0.000 0.482 66 S N -0.534 115.263 115.700 0.163 0.000 2.552 66 S HA 0.232 4.702 4.470 0.000 0.000 0.289 66 S C 1.300 175.995 174.600 0.159 0.000 1.304 66 S CA 0.496 58.801 58.200 0.175 0.000 1.063 66 S CB 0.131 63.402 63.200 0.117 0.000 0.848 66 S HN 1.134 nan 8.310 nan 0.000 0.499 67 F N 4.547 124.553 119.950 0.094 0.000 2.095 67 F HA -0.075 4.452 4.527 0.000 0.000 0.298 67 F C 2.306 178.138 175.800 0.053 0.000 1.104 67 F CA 2.484 60.530 58.000 0.076 0.000 1.232 67 F CB -0.999 38.053 39.000 0.086 0.000 0.987 67 F HN 0.698 nan 8.300 nan 0.000 0.475 68 T N -0.199 114.376 114.554 0.035 0.000 2.770 68 T HA -0.014 4.336 4.350 0.000 0.000 0.263 68 T C 2.179 176.830 174.700 -0.081 0.000 1.039 68 T CA 1.210 63.274 62.100 -0.061 0.000 1.142 68 T CB -1.193 67.725 68.868 0.084 0.000 0.868 68 T HN 0.438 nan 8.240 nan 0.000 0.435 69 G N 1.463 110.252 108.800 -0.017 0.000 2.491 69 G HA2 -0.218 3.743 3.960 0.000 0.000 0.218 69 G HA3 -0.218 3.743 3.960 0.000 0.000 0.218 69 G C 1.700 176.571 174.900 -0.048 0.000 1.180 69 G CA 1.094 46.184 45.100 -0.016 0.000 0.774 69 G HN 0.424 nan 8.290 nan 0.000 0.562 70 V N 0.644 120.515 119.914 -0.071 0.000 2.392 70 V HA -0.195 3.925 4.120 0.000 0.000 0.249 70 V C 2.937 178.968 176.094 -0.105 0.000 1.059 70 V CA 2.195 64.446 62.300 -0.081 0.000 1.051 70 V CB -0.461 31.296 31.823 -0.109 0.000 0.658 70 V HN 0.341 nan 8.190 nan 0.000 0.455 71 R N -0.612 119.780 120.500 -0.180 0.000 2.115 71 R HA 0.051 4.391 4.340 0.000 0.000 0.226 71 R C 2.240 178.470 176.300 -0.117 0.000 1.100 71 R CA 1.146 57.138 56.100 -0.180 0.000 0.980 71 R CB -0.273 29.855 30.300 -0.286 0.000 0.875 71 R HN 0.438 nan 8.270 nan 0.000 0.445 72 I N 0.090 120.605 120.570 -0.091 0.000 2.202 72 I HA -0.181 3.989 4.170 0.000 0.000 0.242 72 I C 2.540 178.629 176.117 -0.048 0.000 1.091 72 I CA 1.495 62.760 61.300 -0.059 0.000 1.368 72 I CB -0.717 37.261 38.000 -0.037 0.000 1.058 72 I HN 0.299 nan 8.210 nan 0.000 0.410 73 G N 1.361 110.139 108.800 -0.036 0.000 2.476 73 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 73 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 73 G C 1.689 176.576 174.900 -0.021 0.000 1.164 73 G CA 0.820 45.913 45.100 -0.011 0.000 0.768 73 G HN 0.325 nan 8.290 nan 0.000 0.560 74 I N 1.297 121.838 120.570 -0.048 0.000 2.226 74 I HA -0.122 4.048 4.170 0.000 0.000 0.245 74 I C 3.087 179.114 176.117 -0.150 0.000 1.100 74 I CA 0.978 62.191 61.300 -0.145 0.000 1.374 74 I CB -0.538 37.350 38.000 -0.187 0.000 1.057 74 I HN 0.269 nan 8.210 nan 0.000 0.413 75 G N 1.397 110.134 108.800 -0.105 0.000 2.459 75 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 75 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 75 G C 1.677 176.534 174.900 -0.071 0.000 1.183 75 G CA 0.733 45.781 45.100 -0.088 0.000 0.776 75 G HN 0.315 nan 8.290 nan 0.000 0.552 76 I N 1.459 121.997 120.570 -0.053 0.000 2.163 76 I HA -0.206 3.964 4.170 0.000 0.000 0.243 76 I C 3.335 179.430 176.117 -0.036 0.000 1.085 76 I CA 1.053 62.331 61.300 -0.036 0.000 1.347 76 I CB -0.337 37.650 38.000 -0.022 0.000 1.044 76 I HN 0.253 nan 8.210 nan 0.000 0.408 77 A N 0.181 122.976 122.820 -0.041 0.000 1.908 77 A HA -0.278 4.042 4.320 0.000 0.000 0.218 77 A C 2.279 179.824 177.584 -0.065 0.000 1.181 77 A CA 1.725 53.741 52.037 -0.035 0.000 0.627 77 A CB -0.682 18.305 19.000 -0.022 0.000 0.818 77 A HN 0.482 nan 8.150 nan 0.000 0.445 78 Q N -0.984 118.750 119.800 -0.109 0.000 2.050 78 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 78 Q C 2.287 178.248 176.000 -0.065 0.000 0.980 78 Q CA 1.307 57.045 55.803 -0.107 0.000 0.840 78 Q CB -0.505 28.157 28.738 -0.126 0.000 0.898 78 Q HN 0.700 nan 8.270 nan 0.000 0.424 79 G N 0.961 109.728 108.800 -0.054 0.000 2.446 79 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 79 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 79 G C 1.367 176.251 174.900 -0.027 0.000 1.168 79 G CA 0.701 45.779 45.100 -0.038 0.000 0.771 79 G HN 0.209 nan 8.290 nan 0.000 0.551 80 L N 0.441 121.650 121.223 -0.022 0.000 2.201 80 L HA 0.042 4.382 4.340 0.000 0.000 0.212 80 L C 3.178 180.044 176.870 -0.007 0.000 1.105 80 L CA 0.815 55.648 54.840 -0.010 0.000 0.775 80 L CB -0.187 41.871 42.059 -0.002 0.000 0.913 80 L HN 0.330 nan 8.230 nan 0.000 0.440 81 A N -0.580 122.232 122.820 -0.014 0.000 2.030 81 A HA -0.033 4.287 4.320 0.000 0.000 0.215 81 A C 2.070 179.648 177.584 -0.009 0.000 1.164 81 A CA 0.333 52.366 52.037 -0.007 0.000 0.697 81 A CB -0.219 18.776 19.000 -0.008 0.000 0.827 81 A HN 0.246 nan 8.150 nan 0.000 0.457 82 L N 0.477 121.688 121.223 -0.019 0.000 1.955 82 L HA -0.062 4.278 4.340 0.000 0.000 0.213 82 L C 2.434 179.298 176.870 -0.010 0.000 1.072 82 L CA 2.576 57.404 54.840 -0.019 0.000 0.755 82 L CB -1.190 40.853 42.059 -0.027 0.000 0.888 82 L HN 0.299 nan 8.230 nan 0.000 0.432 83 G N -1.268 107.527 108.800 -0.008 0.000 2.469 83 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 83 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 83 G C 1.368 176.268 174.900 0.001 0.000 1.150 83 G CA 0.825 45.922 45.100 -0.004 0.000 0.763 83 G HN 0.679 nan 8.290 nan 0.000 0.561 84 A N -0.456 122.366 122.820 0.003 0.000 2.275 84 A HA 0.410 4.730 4.320 0.000 0.000 0.212 84 A C 0.900 178.492 177.584 0.014 0.000 1.201 84 A CA 0.863 52.905 52.037 0.009 0.000 0.843 84 A CB -0.184 18.821 19.000 0.009 0.000 0.873 84 A HN 0.437 nan 8.150 nan 0.000 0.492 85 E N -1.213 118.994 120.200 0.012 0.000 2.297 85 E HA -0.193 4.157 4.350 0.000 0.000 0.228 85 E C -1.026 175.592 176.600 0.031 0.000 1.213 85 E CA -0.002 56.408 56.400 0.018 0.000 0.712 85 E CB -1.407 28.305 29.700 0.020 0.000 1.202 85 E HN 0.379 nan 8.360 nan 0.000 0.376 86 L N 0.649 121.890 121.223 0.029 0.000 2.367 86 L HA 0.275 4.615 4.340 0.000 0.000 0.275 86 L C -1.809 175.098 176.870 0.062 0.000 1.129 86 L CA -1.428 53.438 54.840 0.043 0.000 0.839 86 L CB 0.101 42.178 42.059 0.031 0.000 1.133 86 L HN -0.079 nan 8.230 nan 0.000 0.453 87 P HA 0.280 nan 4.420 nan 0.000 0.272 87 P C -0.700 176.680 177.300 0.132 0.000 1.223 87 P CA -0.157 63.018 63.100 0.125 0.000 0.784 87 P CB 0.629 32.441 31.700 0.187 0.000 0.923 88 M N 1.847 121.537 119.600 0.150 0.000 2.598 88 M HA 0.509 4.990 4.480 0.000 0.000 0.317 88 M C -0.418 176.039 176.300 0.261 0.000 1.179 88 M CA -0.505 54.921 55.300 0.210 0.000 0.936 88 M CB 1.805 34.509 32.600 0.174 0.000 1.713 88 M HN 0.123 nan 8.290 nan 0.000 0.460 89 I N 1.253 121.978 120.570 0.258 0.000 2.468 89 I HA 0.371 4.541 4.170 0.000 0.000 0.284 89 I C 0.228 176.204 176.117 -0.235 0.000 1.038 89 I CA -0.672 60.676 61.300 0.081 0.000 1.083 89 I CB 1.885 39.915 38.000 0.050 0.000 1.223 89 I HN 0.799 nan 8.210 nan 0.000 0.443 90 G N 5.994 114.539 108.800 -0.425 0.000 2.349 90 G HA2 0.481 4.441 3.960 0.000 0.000 0.281 90 G HA3 0.481 4.441 3.960 0.000 0.000 0.281 90 G C -0.455 174.137 174.900 -0.512 0.000 1.182 90 G CA -0.128 44.357 45.100 -1.026 0.000 0.899 90 G HN 0.336 nan 8.290 nan 0.000 0.455 91 V N 2.031 121.647 119.914 -0.496 0.000 2.459 91 V HA 0.407 4.527 4.120 0.000 0.000 0.295 91 V C 0.678 176.635 176.094 -0.228 0.000 1.029 91 V CA -0.903 61.233 62.300 -0.274 0.000 0.874 91 V CB 1.693 33.394 31.823 -0.205 0.000 0.985 91 V HN 0.831 nan 8.190 nan 0.000 0.438 92 S N 3.028 118.623 115.700 -0.176 0.000 2.516 92 S HA 0.035 4.505 4.470 0.000 0.000 0.282 92 S C 1.410 175.928 174.600 -0.137 0.000 1.286 92 S CA 0.206 58.326 58.200 -0.133 0.000 1.066 92 S CB 0.837 63.993 63.200 -0.074 0.000 0.884 92 S HN 0.861 nan 8.310 nan 0.000 0.491 93 T N 6.334 120.825 114.554 -0.104 0.000 2.788 93 T HA -0.077 4.273 4.350 0.000 0.000 0.268 93 T C 1.717 176.378 174.700 -0.065 0.000 1.044 93 T CA 1.576 63.631 62.100 -0.075 0.000 1.139 93 T CB -0.271 68.565 68.868 -0.054 0.000 0.867 93 T HN 0.623 nan 8.240 nan 0.000 0.454 94 L N 0.249 121.451 121.223 -0.036 0.000 2.056 94 L HA 0.026 4.366 4.340 0.000 0.000 0.207 94 L C 2.665 179.459 176.870 -0.126 0.000 1.078 94 L CA 1.106 55.952 54.840 0.009 0.000 0.749 94 L CB -0.481 41.650 42.059 0.120 0.000 0.901 94 L HN 0.267 nan 8.230 nan 0.000 0.433 95 M N -0.581 118.835 119.600 -0.308 0.000 2.175 95 M HA -0.182 4.298 4.480 0.000 0.000 0.264 95 M C 2.180 178.080 176.300 -0.668 0.000 1.063 95 M CA 1.667 56.420 55.300 -0.912 0.000 1.119 95 M CB -0.145 31.920 32.600 -0.892 0.000 1.377 95 M HN 0.215 nan 8.290 nan 0.000 0.415 96 T N 0.934 115.275 114.554 -0.354 0.000 2.746 96 T HA -0.169 4.181 4.350 0.000 0.000 0.267 96 T C 1.689 176.273 174.700 -0.194 0.000 1.039 96 T CA 1.681 63.645 62.100 -0.227 0.000 1.142 96 T CB -0.207 68.592 68.868 -0.115 0.000 0.866 96 T HN 0.468 nan 8.240 nan 0.000 0.444 97 M N 0.744 120.244 119.600 -0.166 0.000 2.229 97 M HA 0.013 4.493 4.480 0.000 0.000 0.264 97 M C 2.813 179.011 176.300 -0.170 0.000 1.063 97 M CA 1.187 56.427 55.300 -0.099 0.000 1.114 97 M CB -0.445 32.140 32.600 -0.025 0.000 1.387 97 M HN 0.310 nan 8.290 nan 0.000 0.420 98 A N -0.011 122.572 122.820 -0.396 0.000 1.902 98 A HA -0.229 4.091 4.320 0.000 0.000 0.217 98 A C 1.999 179.299 177.584 -0.473 0.000 1.181 98 A CA 1.860 53.522 52.037 -0.624 0.000 0.623 98 A CB -0.673 17.523 19.000 -1.340 0.000 0.818 98 A HN 0.446 nan 8.150 nan 0.000 0.443 99 Q N 0.096 119.624 119.800 -0.454 0.000 2.124 99 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 99 Q C 1.901 178.039 176.000 0.231 0.000 0.977 99 Q CA 2.172 58.053 55.803 0.130 0.000 0.850 99 Q CB -1.055 27.723 28.738 0.067 0.000 0.901 99 Q HN 0.481 nan 8.270 nan 0.000 0.429 100 G N -0.139 108.702 108.800 0.070 0.000 2.422 100 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 100 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 100 G C 1.475 176.433 174.900 0.096 0.000 1.146 100 G CA 0.938 46.082 45.100 0.073 0.000 0.769 100 G HN 0.533 nan 8.290 nan 0.000 0.547 101 A N 0.463 123.351 122.820 0.112 0.000 1.930 101 A HA -0.052 4.269 4.320 0.000 0.000 0.217 101 A C 2.157 179.866 177.584 0.209 0.000 1.175 101 A CA 1.525 53.640 52.037 0.130 0.000 0.627 101 A CB -0.741 18.338 19.000 0.132 0.000 0.815 101 A HN 0.659 nan 8.150 nan 0.000 0.443 102 W N 0.796 122.205 121.300 0.182 0.000 2.381 102 W HA -0.127 4.533 4.660 0.000 0.000 0.301 102 W C 2.116 178.696 176.519 0.101 0.000 1.205 102 W CA 1.575 59.032 57.345 0.188 0.000 1.285 102 W CB -0.366 29.284 29.460 0.318 0.000 1.133 102 W HN 0.323 nan 8.180 nan 0.000 0.521 103 R N 1.055 121.576 120.500 0.036 0.000 2.081 103 R HA -0.171 4.170 4.340 0.000 0.000 0.235 103 R C 2.261 178.457 176.300 -0.174 0.000 1.131 103 R CA 1.906 57.937 56.100 -0.116 0.000 0.960 103 R CB -0.289 30.046 30.300 0.058 0.000 0.856 103 R HN 0.205 nan 8.270 nan 0.000 0.436 104 K N -0.378 119.966 120.400 -0.093 0.000 2.186 104 K HA -0.055 4.265 4.320 0.000 0.000 0.202 104 K C 0.746 177.277 176.600 -0.115 0.000 1.052 104 K CA 1.464 57.695 56.287 -0.093 0.000 0.965 104 K CB 0.096 32.564 32.500 -0.053 0.000 0.746 104 K HN 0.383 nan 8.250 nan 0.000 0.457 105 N N -2.010 116.617 118.700 -0.121 0.000 2.193 105 N HA 0.107 4.848 4.740 0.000 0.000 0.236 105 N C 0.240 175.660 175.510 -0.149 0.000 1.347 105 N CA 0.064 53.045 53.050 -0.114 0.000 0.812 105 N CB 0.987 39.445 38.487 -0.048 0.000 1.297 105 N HN 0.045 nan 8.380 nan 0.000 0.499 106 G N -0.155 108.455 108.800 -0.316 0.000 2.283 106 G HA2 -0.176 3.784 3.960 0.000 0.000 0.280 106 G HA3 -0.176 3.784 3.960 0.000 0.000 0.280 106 G C 0.359 175.341 174.900 0.137 0.000 1.029 106 G CA 0.177 45.012 45.100 -0.441 0.000 0.840 106 G HN 0.888 nan 8.290 nan 0.000 0.505 107 A N -0.483 122.491 122.820 0.256 0.000 2.425 107 A HA 0.713 5.033 4.320 0.000 0.000 0.249 107 A C 1.470 179.338 177.584 0.472 0.000 1.084 107 A CA 1.222 53.443 52.037 0.306 0.000 0.781 107 A CB 0.453 19.610 19.000 0.260 0.000 1.019 107 A HN 1.566 nan 8.150 nan 0.000 0.490 108 T N -0.898 113.823 114.554 0.278 0.000 3.003 108 T HA 0.297 4.647 4.350 0.000 0.000 0.261 108 T C 0.442 175.234 174.700 0.153 0.000 1.003 108 T CA -0.088 62.090 62.100 0.131 0.000 0.917 108 T CB 0.040 68.902 68.868 -0.009 0.000 1.084 108 T HN 0.631 nan 8.240 nan 0.000 0.522 109 R N 1.032 121.622 120.500 0.150 0.000 2.473 109 R HA 0.686 5.026 4.340 0.000 0.000 0.303 109 R C -1.826 174.689 176.300 0.359 0.000 1.002 109 R CA -0.543 55.582 56.100 0.042 0.000 0.884 109 R CB 2.543 32.454 30.300 -0.649 0.000 1.173 109 R HN 0.093 nan 8.270 nan 0.000 0.464 110 V N 4.339 124.600 119.914 0.578 0.000 2.540 110 V HA 0.367 4.487 4.120 0.000 0.000 0.302 110 V C -0.776 175.528 176.094 0.350 0.000 1.035 110 V CA -0.932 61.632 62.300 0.439 0.000 0.873 110 V CB 2.174 34.123 31.823 0.211 0.000 0.992 110 V HN 0.475 nan 8.190 nan 0.000 0.428 111 L N 4.558 125.903 121.223 0.204 0.000 2.272 111 L HA 0.669 5.009 4.340 0.000 0.000 0.284 111 L C 0.529 177.418 176.870 0.032 0.000 1.045 111 L CA -0.277 54.506 54.840 -0.095 0.000 0.842 111 L CB 0.862 42.949 42.059 0.047 0.000 1.224 111 L HN 0.791 nan 8.230 nan 0.000 0.430 112 A N 3.627 126.323 122.820 -0.208 0.000 2.276 112 A HA 0.855 5.175 4.320 0.000 0.000 0.300 112 A C -0.124 177.390 177.584 -0.115 0.000 1.235 112 A CA -0.177 51.839 52.037 -0.036 0.000 0.867 112 A CB 0.536 19.518 19.000 -0.030 0.000 1.137 112 A HN 0.751 nan 8.150 nan 0.000 0.527 113 A N 3.327 126.194 122.820 0.079 0.000 2.375 113 A HA 0.683 5.003 4.320 0.000 0.000 0.295 113 A C -0.786 176.821 177.584 0.037 0.000 1.066 113 A CA -0.297 51.722 52.037 -0.030 0.000 0.722 113 A CB 0.668 19.407 19.000 -0.435 0.000 1.206 113 A HN 0.728 nan 8.150 nan 0.000 0.435 114 I N 1.858 122.494 120.570 0.111 0.000 2.378 114 I HA 0.207 4.378 4.170 0.000 0.000 0.291 114 I C -0.445 175.710 176.117 0.063 0.000 0.992 114 I CA -0.677 60.712 61.300 0.147 0.000 1.154 114 I CB 1.897 40.077 38.000 0.299 0.000 1.315 114 I HN 0.706 nan 8.210 nan 0.000 0.448 115 D N 5.690 126.127 120.400 0.061 0.000 2.356 115 D HA 0.083 4.723 4.640 0.000 0.000 0.272 115 D C 0.858 177.135 176.300 -0.038 0.000 1.337 115 D CA 0.209 54.231 54.000 0.038 0.000 0.970 115 D CB 1.178 41.998 40.800 0.034 0.000 1.092 115 D HN 0.635 nan 8.370 nan 0.000 0.516 116 A N 4.613 127.299 122.820 -0.223 0.000 2.208 116 A HA 0.131 4.451 4.320 0.000 0.000 0.209 116 A C 0.879 178.373 177.584 -0.149 0.000 1.161 116 A CA 0.251 52.018 52.037 -0.450 0.000 0.782 116 A CB -0.238 18.065 19.000 -1.162 0.000 0.816 116 A HN 0.749 nan 8.150 nan 0.000 0.477 117 R N -4.436 116.038 120.500 -0.043 0.000 3.229 117 R HA -0.199 4.141 4.340 0.000 0.000 0.558 117 R C 0.252 176.561 176.300 0.016 0.000 0.879 117 R CA 0.721 56.828 56.100 0.011 0.000 1.671 117 R CB -0.829 29.481 30.300 0.017 0.000 2.047 117 R HN 0.922 nan 8.270 nan 0.000 0.564 118 M N 0.203 119.827 119.600 0.040 0.000 2.503 118 M HA -0.221 4.259 4.480 0.000 0.000 0.208 118 M C 0.627 176.963 176.300 0.060 0.000 0.434 118 M CA 1.925 57.248 55.300 0.038 0.000 0.551 118 M CB -1.351 31.257 32.600 0.013 0.000 2.025 118 M HN 1.394 nan 8.290 nan 0.000 0.827 119 G N -0.653 108.238 108.800 0.152 0.000 2.179 119 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 119 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 119 G C -0.075 174.861 174.900 0.061 0.000 0.977 119 G CA 0.725 45.950 45.100 0.208 0.000 0.641 119 G HN 0.654 nan 8.290 nan 0.000 0.533 120 E N -1.467 118.745 120.200 0.020 0.000 2.396 120 E HA 0.772 5.122 4.350 0.000 0.000 0.251 120 E C -0.789 175.736 176.600 -0.125 0.000 0.949 120 E CA -0.506 55.826 56.400 -0.113 0.000 0.834 120 E CB 2.793 32.408 29.700 -0.143 0.000 1.309 120 E HN 0.686 nan 8.360 nan 0.000 0.405 121 V N 0.627 120.413 119.914 -0.213 0.000 2.932 121 V HA 0.376 4.496 4.120 0.000 0.000 0.307 121 V C -2.020 173.987 176.094 -0.144 0.000 1.147 121 V CA -0.552 61.632 62.300 -0.194 0.000 0.951 121 V CB 1.354 33.116 31.823 -0.101 0.000 1.031 121 V HN 0.638 nan 8.190 nan 0.000 0.426 122 Y N 5.707 126.057 120.300 0.082 0.000 2.365 122 Y HA 0.423 4.973 4.550 0.000 0.000 0.340 122 Y C 0.082 176.067 175.900 0.143 0.000 1.016 122 Y CA -0.210 57.948 58.100 0.096 0.000 1.196 122 Y CB 1.077 39.579 38.460 0.070 0.000 1.167 122 Y HN 0.750 nan 8.280 nan 0.000 0.509 123 W N 3.729 125.080 121.300 0.086 0.000 2.706 123 W HA 0.785 5.445 4.660 -0.000 0.000 0.346 123 W C -1.705 174.805 176.519 -0.016 0.000 1.071 123 W CA -1.021 56.319 57.345 -0.008 0.000 1.206 123 W CB 2.079 31.491 29.460 -0.079 0.000 1.413 123 W HN 0.539 nan 8.180 nan 0.000 0.542 124 A N 3.169 125.438 122.820 -0.918 0.000 2.594 124 A HA 0.491 4.811 4.320 0.000 0.000 0.296 124 A C -1.929 175.082 177.584 -0.955 0.000 1.061 124 A CA -0.697 50.897 52.037 -0.739 0.000 0.689 124 A CB 1.717 20.461 19.000 -0.426 0.000 1.280 124 A HN 0.579 nan 8.150 nan 0.000 0.406 125 E N 0.964 120.783 120.200 -0.635 0.000 2.186 125 E HA 0.466 4.816 4.350 0.000 0.000 0.255 125 E C -1.888 174.619 176.600 -0.156 0.000 0.881 125 E CA -0.010 56.195 56.400 -0.325 0.000 0.752 125 E CB 1.530 31.148 29.700 -0.135 0.000 1.176 125 E HN 0.552 nan 8.360 nan 0.000 0.421 126 Y N 1.629 122.038 120.300 0.181 0.000 2.352 126 Y HA 0.301 4.851 4.550 0.000 0.000 0.339 126 Y C 0.116 176.331 175.900 0.524 0.000 0.992 126 Y CA -0.779 57.492 58.100 0.285 0.000 1.100 126 Y CB 1.706 40.178 38.460 0.021 0.000 1.192 126 Y HN 0.308 nan 8.280 nan 0.000 0.458 127 Q N 3.504 123.719 119.800 0.693 0.000 2.310 127 Q HA 0.362 4.702 4.340 0.000 0.000 0.270 127 Q C -0.877 175.252 176.000 0.216 0.000 1.025 127 Q CA -0.994 55.059 55.803 0.417 0.000 0.772 127 Q CB 2.762 31.634 28.738 0.224 0.000 1.253 127 Q HN 0.556 nan 8.270 nan 0.000 0.450 128 R N 2.674 123.017 120.500 -0.261 0.000 2.234 128 R HA 0.067 4.407 4.340 0.000 0.000 0.324 128 R C -0.394 175.652 176.300 -0.424 0.000 1.054 128 R CA -0.252 55.337 56.100 -0.851 0.000 0.912 128 R CB 0.451 29.784 30.300 -1.611 0.000 1.030 128 R HN 0.652 nan 8.270 nan 0.000 0.455 129 D N 2.394 122.635 120.400 -0.266 0.000 2.414 129 D HA -0.061 4.579 4.640 0.000 0.000 0.259 129 D C 0.652 176.807 176.300 -0.242 0.000 1.269 129 D CA -0.391 53.530 54.000 -0.132 0.000 1.028 129 D CB 0.499 41.336 40.800 0.061 0.000 1.093 129 D HN 0.425 nan 8.370 nan 0.000 0.545 130 E N -1.001 119.104 120.200 -0.157 0.000 2.204 130 E HA -0.132 4.218 4.350 0.000 0.000 0.195 130 E C 0.895 177.388 176.600 -0.180 0.000 0.990 130 E CA 1.145 57.451 56.400 -0.156 0.000 0.821 130 E CB -0.349 29.295 29.700 -0.093 0.000 0.750 130 E HN 0.532 nan 8.360 nan 0.000 0.477 131 N N -1.117 117.478 118.700 -0.174 0.000 2.383 131 N HA 0.087 4.827 4.740 0.000 0.000 0.192 131 N C 0.508 175.859 175.510 -0.266 0.000 1.141 131 N CA 0.306 53.253 53.050 -0.173 0.000 0.851 131 N CB 0.501 38.918 38.487 -0.117 0.000 0.976 131 N HN 0.241 nan 8.380 nan 0.000 0.465 132 G N 1.018 109.568 108.800 -0.417 0.000 2.148 132 G HA2 -0.228 3.733 3.960 0.000 0.000 0.254 132 G HA3 -0.228 3.733 3.960 0.000 0.000 0.254 132 G C -0.047 174.470 174.900 -0.638 0.000 0.981 132 G CA -0.288 44.438 45.100 -0.624 0.000 0.670 132 G HN 0.192 nan 8.290 nan 0.000 0.528 133 I N 0.109 120.375 120.570 -0.506 0.000 2.365 133 I HA 0.370 4.540 4.170 0.000 0.000 0.291 133 I C 0.389 176.149 176.117 -0.596 0.000 1.004 133 I CA -1.473 59.548 61.300 -0.465 0.000 1.311 133 I CB 0.617 38.409 38.000 -0.347 0.000 1.401 133 I HN 0.165 nan 8.210 nan 0.000 0.491 134 W N 5.738 126.812 121.300 -0.376 0.000 2.345 134 W HA 0.246 4.906 4.660 -0.000 0.000 0.308 134 W C 0.583 176.958 176.519 -0.240 0.000 1.273 134 W CA -0.184 56.998 57.345 -0.272 0.000 1.243 134 W CB 0.326 29.584 29.460 -0.337 0.000 1.260 134 W HN 0.372 nan 8.180 nan 0.000 0.509 135 H N 1.411 120.725 119.070 0.408 0.000 2.499 135 H HA 0.491 5.047 4.556 0.000 0.000 0.340 135 H C 0.891 176.449 175.328 0.382 0.000 1.148 135 H CA 0.027 56.265 56.048 0.316 0.000 1.215 135 H CB 1.934 31.792 29.762 0.159 0.000 1.529 135 H HN 0.743 nan 8.280 nan 0.000 0.510 136 G N 2.157 111.139 108.800 0.304 0.000 2.198 136 G HA2 -0.240 3.720 3.960 0.000 0.000 0.156 136 G HA3 -0.240 3.720 3.960 0.000 0.000 0.156 136 G C 0.930 175.656 174.900 -0.291 0.000 1.012 136 G CA 0.296 45.380 45.100 -0.027 0.000 0.692 136 G HN 0.591 nan 8.290 nan 0.000 0.492 137 E N 0.995 121.216 120.200 0.035 0.000 2.153 137 E HA -0.165 4.185 4.350 0.000 0.000 0.194 137 E C 2.267 178.862 176.600 -0.008 0.000 0.988 137 E CA 1.598 58.037 56.400 0.065 0.000 0.811 137 E CB -0.028 29.805 29.700 0.221 0.000 0.746 137 E HN 0.564 nan 8.360 nan 0.000 0.466 138 E N 0.319 120.530 120.200 0.017 0.000 2.472 138 E HA -0.145 4.205 4.350 0.000 0.000 0.200 138 E C 1.627 178.230 176.600 0.005 0.000 1.046 138 E CA 1.495 57.909 56.400 0.023 0.000 0.871 138 E CB -0.438 29.288 29.700 0.042 0.000 0.806 138 E HN 0.359 nan 8.360 nan 0.000 0.533 139 T N -2.020 112.505 114.554 -0.048 0.000 3.081 139 T HA 0.076 4.426 4.350 0.000 0.000 0.250 139 T C 0.561 175.264 174.700 0.005 0.000 1.100 139 T CA -0.353 61.738 62.100 -0.015 0.000 1.038 139 T CB -0.137 68.707 68.868 -0.039 0.000 0.962 139 T HN 0.062 nan 8.240 nan 0.000 0.516 140 E N 1.486 121.658 120.200 -0.046 0.000 2.415 140 E HA 0.472 4.822 4.350 0.000 0.000 0.263 140 E C -0.254 176.397 176.600 0.085 0.000 0.995 140 E CA -0.041 56.362 56.400 0.004 0.000 0.915 140 E CB 0.636 30.334 29.700 -0.003 0.000 0.951 140 E HN 0.641 nan 8.360 nan 0.000 0.449 141 A N 2.663 125.577 122.820 0.156 0.000 2.586 141 A HA 0.468 4.788 4.320 0.000 0.000 0.290 141 A C -1.517 176.205 177.584 0.230 0.000 1.086 141 A CA -0.683 51.453 52.037 0.165 0.000 0.665 141 A CB 1.781 20.860 19.000 0.131 0.000 1.279 141 A HN 0.389 nan 8.150 nan 0.000 0.423 142 V N 1.630 121.659 119.914 0.193 0.000 2.417 142 V HA 0.811 4.931 4.120 0.000 0.000 0.291 142 V C -1.384 174.737 176.094 0.044 0.000 1.024 142 V CA -0.310 62.103 62.300 0.189 0.000 0.861 142 V CB 0.667 32.638 31.823 0.247 0.000 0.985 142 V HN 1.391 nan 8.190 nan 0.000 0.436 143 L N 4.221 125.422 121.223 -0.037 0.000 2.568 143 L HA 0.669 5.009 4.340 0.000 0.000 0.257 143 L C -0.513 176.231 176.870 -0.210 0.000 1.024 143 L CA -1.093 53.673 54.840 -0.122 0.000 0.854 143 L CB 1.320 43.284 42.059 -0.158 0.000 1.460 143 L HN 0.417 nan 8.230 nan 0.000 0.409 144 K N 0.622 120.879 120.400 -0.238 0.000 2.202 144 K HA 0.327 4.647 4.320 0.000 0.000 0.264 144 K C -1.797 174.542 176.600 -0.433 0.000 1.010 144 K CA -1.305 54.785 56.287 -0.328 0.000 0.940 144 K CB 0.849 33.188 32.500 -0.267 0.000 0.983 144 K HN 0.393 nan 8.250 nan 0.000 0.475 145 P HA -0.241 nan 4.420 nan 0.000 0.215 145 P C 0.948 178.000 177.300 -0.414 0.000 1.157 145 P CA 1.321 64.024 63.100 -0.661 0.000 0.874 145 P CB 0.272 31.336 31.700 -1.060 0.000 0.790 146 E N -0.323 119.663 120.200 -0.357 0.000 2.085 146 E HA -0.180 4.170 4.350 0.000 0.000 0.194 146 E C 1.834 178.319 176.600 -0.193 0.000 0.994 146 E CA 1.298 57.553 56.400 -0.241 0.000 0.801 146 E CB -1.033 28.536 29.700 -0.219 0.000 0.743 146 E HN 0.073 nan 8.360 nan 0.000 0.453 147 I N 0.041 120.466 120.570 -0.243 0.000 2.394 147 I HA -0.160 4.011 4.170 0.000 0.000 0.251 147 I C 2.240 178.150 176.117 -0.345 0.000 1.136 147 I CA 0.580 61.736 61.300 -0.240 0.000 1.425 147 I CB -1.025 36.837 38.000 -0.230 0.000 1.079 147 I HN 0.052 nan 8.210 nan 0.000 0.425 148 V N 0.686 120.328 119.914 -0.454 0.000 2.358 148 V HA -0.278 3.842 4.120 0.000 0.000 0.246 148 V C 2.623 178.418 176.094 -0.498 0.000 1.047 148 V CA 1.847 63.716 62.300 -0.718 0.000 1.035 148 V CB -0.982 30.385 31.823 -0.761 0.000 0.658 148 V HN 0.474 nan 8.190 nan 0.000 0.452 149 H N 0.794 119.645 119.070 -0.364 0.000 2.290 149 H HA -0.200 4.356 4.556 0.000 0.000 0.298 149 H C 2.350 177.563 175.328 -0.191 0.000 1.087 149 H CA 2.392 58.307 56.048 -0.221 0.000 1.291 149 H CB -0.001 29.664 29.762 -0.162 0.000 1.369 149 H HN 0.538 nan 8.280 nan 0.000 0.492 150 E N -0.225 119.953 120.200 -0.036 0.000 2.070 150 E HA -0.233 4.117 4.350 0.000 0.000 0.197 150 E C 2.518 179.025 176.600 -0.155 0.000 1.004 150 E CA 1.280 57.642 56.400 -0.063 0.000 0.805 150 E CB -0.041 29.623 29.700 -0.061 0.000 0.744 150 E HN 0.200 nan 8.360 nan 0.000 0.451 151 R N 0.779 121.139 120.500 -0.233 0.000 2.115 151 R HA -0.037 4.303 4.340 0.000 0.000 0.230 151 R C 2.002 178.186 176.300 -0.194 0.000 1.111 151 R CA 1.349 57.313 56.100 -0.227 0.000 0.976 151 R CB -0.238 29.853 30.300 -0.348 0.000 0.870 151 R HN 0.167 nan 8.270 nan 0.000 0.445 152 M N -0.043 119.404 119.600 -0.256 0.000 2.229 152 M HA -0.131 4.349 4.480 0.000 0.000 0.264 152 M C 1.949 178.172 176.300 -0.129 0.000 1.063 152 M CA 1.591 56.788 55.300 -0.173 0.000 1.114 152 M CB -0.076 32.427 32.600 -0.162 0.000 1.387 152 M HN 0.231 nan 8.290 nan 0.000 0.420 153 Q N -0.068 119.630 119.800 -0.171 0.000 2.364 153 Q HA -0.171 4.170 4.340 0.000 0.000 0.207 153 Q C 1.461 177.435 176.000 -0.042 0.000 0.970 153 Q CA 0.924 56.660 55.803 -0.112 0.000 0.888 153 Q CB 0.012 28.673 28.738 -0.129 0.000 0.951 153 Q HN 0.632 nan 8.270 nan 0.000 0.469 154 Q N -0.420 119.357 119.800 -0.038 0.000 2.392 154 Q HA 0.145 4.485 4.340 0.000 0.000 0.203 154 Q C 0.266 176.294 176.000 0.046 0.000 0.917 154 Q CA 0.033 55.837 55.803 0.002 0.000 0.939 154 Q CB 0.541 29.274 28.738 -0.008 0.000 1.063 154 Q HN 0.276 nan 8.270 nan 0.000 0.516 155 L N 0.409 121.663 121.223 0.052 0.000 2.448 155 L HA 0.409 4.749 4.340 0.000 0.000 0.258 155 L C 0.299 177.300 176.870 0.218 0.000 1.104 155 L CA -0.641 54.288 54.840 0.148 0.000 0.800 155 L CB 1.233 43.321 42.059 0.049 0.000 1.241 155 L HN 0.022 nan 8.230 nan 0.000 0.472 156 S N -1.020 114.907 115.700 0.378 0.000 2.579 156 S HA 0.874 5.344 4.470 0.000 0.000 0.272 156 S C -0.338 174.465 174.600 0.338 0.000 1.141 156 S CA -0.149 58.229 58.200 0.295 0.000 0.843 156 S CB 1.883 65.184 63.200 0.169 0.000 1.122 156 S HN 1.292 nan 8.310 nan 0.000 0.468 157 G N 1.298 110.210 108.800 0.187 0.000 2.568 157 G HA2 -0.020 3.940 3.960 0.000 0.000 0.222 157 G HA3 -0.020 3.940 3.960 0.000 0.000 0.222 157 G C -1.212 173.738 174.900 0.083 0.000 1.321 157 G CA -0.253 44.881 45.100 0.057 0.000 0.893 157 G HN 1.025 nan 8.290 nan 0.000 0.569 158 E N -0.711 119.432 120.200 -0.096 0.000 2.195 158 E HA 0.630 4.980 4.350 0.000 0.000 0.271 158 E C -1.079 175.411 176.600 -0.182 0.000 0.923 158 E CA -0.502 55.887 56.400 -0.020 0.000 0.790 158 E CB 1.659 31.341 29.700 -0.030 0.000 1.155 158 E HN 0.490 nan 8.360 nan 0.000 0.402 159 W N 1.055 122.375 121.300 0.034 0.000 3.029 159 W HA 0.472 5.132 4.660 0.000 0.000 0.339 159 W C -0.862 175.648 176.519 -0.015 0.000 1.198 159 W CA -0.809 56.557 57.345 0.036 0.000 1.148 159 W CB 1.050 30.545 29.460 0.058 0.000 1.451 159 W HN 0.320 nan 8.180 nan 0.000 0.564 160 V N -0.723 119.340 119.914 0.248 0.000 2.667 160 V HA 0.905 5.025 4.120 0.000 0.000 0.308 160 V C -0.204 175.883 176.094 -0.013 0.000 1.048 160 V CA -0.865 61.479 62.300 0.074 0.000 0.928 160 V CB 0.967 32.838 31.823 0.080 0.000 1.004 160 V HN 0.580 nan 8.190 nan 0.000 0.444 161 T N 1.497 115.906 114.554 -0.243 0.000 2.859 161 T HA 0.831 5.181 4.350 0.000 0.000 0.281 161 T C -0.252 174.322 174.700 -0.210 0.000 1.005 161 T CA -0.273 61.518 62.100 -0.515 0.000 1.025 161 T CB 1.283 69.199 68.868 -1.587 0.000 0.977 161 T HN 1.922 nan 8.240 nan 0.000 0.458 162 V N -1.532 118.446 119.914 0.108 0.000 3.049 162 V HA 1.021 5.141 4.120 0.000 0.000 0.309 162 V C 0.156 176.491 176.094 0.402 0.000 1.148 162 V CA -0.168 62.246 62.300 0.190 0.000 0.990 162 V CB 0.986 32.874 31.823 0.108 0.000 1.039 162 V HN 1.920 nan 8.190 nan 0.000 0.430 163 G N 1.975 110.955 108.800 0.299 0.000 2.629 163 G HA2 0.112 4.072 3.960 0.000 0.000 0.686 163 G HA3 0.112 4.072 3.960 0.000 0.000 0.686 163 G C 0.347 175.423 174.900 0.294 0.000 1.232 163 G CA 0.353 45.615 45.100 0.271 0.000 0.803 163 G HN 2.348 nan 8.290 nan 0.000 0.638 164 T N -1.367 113.300 114.554 0.189 0.000 3.072 164 T HA 0.198 4.548 4.350 0.000 0.000 0.266 164 T C 2.534 177.307 174.700 0.122 0.000 1.127 164 T CA 1.773 63.962 62.100 0.149 0.000 1.107 164 T CB -0.144 68.786 68.868 0.104 0.000 0.910 164 T HN 1.912 nan 8.240 nan 0.000 0.513 165 G N 0.810 109.655 108.800 0.076 0.000 2.476 165 G HA2 -0.192 3.769 3.960 0.000 0.000 0.218 165 G HA3 -0.192 3.769 3.960 0.000 0.000 0.218 165 G C 1.188 176.081 174.900 -0.011 0.000 1.164 165 G CA 0.729 45.817 45.100 -0.019 0.000 0.768 165 G HN 0.680 nan 8.290 nan 0.000 0.560 166 W N 1.394 122.809 121.300 0.192 0.000 2.338 166 W HA -0.075 4.585 4.660 0.000 0.000 0.304 166 W C 3.141 179.735 176.519 0.125 0.000 1.212 166 W CA 1.390 58.840 57.345 0.175 0.000 1.264 166 W CB -0.430 29.112 29.460 0.137 0.000 1.142 166 W HN 0.462 nan 8.180 nan 0.000 0.512 167 Q N 0.179 120.139 119.800 0.266 0.000 2.172 167 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 167 Q C 2.159 178.157 176.000 -0.004 0.000 0.964 167 Q CA 1.549 57.429 55.803 0.129 0.000 0.855 167 Q CB -0.768 28.028 28.738 0.096 0.000 0.918 167 Q HN 0.196 nan 8.270 nan 0.000 0.444 168 A N 0.317 123.092 122.820 -0.076 0.000 2.067 168 A HA -0.045 4.275 4.320 0.000 0.000 0.219 168 A C -0.063 177.064 177.584 -0.762 0.000 1.158 168 A CA 0.476 52.271 52.037 -0.404 0.000 0.661 168 A CB -0.302 18.469 19.000 -0.381 0.000 0.801 168 A HN 0.569 nan 8.150 nan 0.000 0.452 169 W N -0.453 120.856 121.300 0.014 0.000 2.387 169 W HA 0.348 5.008 4.660 0.000 0.000 0.285 169 W C -1.936 174.630 176.519 0.079 0.000 1.011 169 W CA -1.682 55.671 57.345 0.014 0.000 1.576 169 W CB 0.820 30.255 29.460 -0.043 0.000 1.540 169 W HN 0.064 nan 8.180 nan 0.000 0.383 170 P HA -0.240 nan 4.420 nan 0.000 0.217 170 P C 0.668 178.102 177.300 0.222 0.000 1.151 170 P CA 1.838 65.055 63.100 0.195 0.000 0.849 170 P CB 0.495 32.262 31.700 0.112 0.000 0.787 171 D N -0.972 119.560 120.400 0.219 0.000 2.340 171 D HA 0.013 4.654 4.640 0.000 0.000 0.220 171 D C 1.812 178.250 176.300 0.230 0.000 1.039 171 D CA -0.033 54.084 54.000 0.194 0.000 0.866 171 D CB -0.396 40.492 40.800 0.148 0.000 0.913 171 D HN 0.090 nan 8.370 nan 0.000 0.523 172 L N 0.947 122.339 121.223 0.282 0.000 2.187 172 L HA -0.041 4.299 4.340 0.000 0.000 0.213 172 L C 2.042 179.134 176.870 0.369 0.000 1.100 172 L CA 1.467 56.463 54.840 0.259 0.000 0.765 172 L CB -0.436 41.731 42.059 0.180 0.000 0.904 172 L HN 0.064 nan 8.230 nan 0.000 0.437 173 G N -1.660 107.385 108.800 0.409 0.000 2.510 173 G HA2 -0.062 3.898 3.960 0.000 0.000 0.212 173 G HA3 -0.062 3.898 3.960 0.000 0.000 0.212 173 G C 0.683 175.700 174.900 0.194 0.000 1.151 173 G CA -0.335 44.962 45.100 0.328 0.000 0.817 173 G HN 0.283 nan 8.290 nan 0.000 0.534 174 K N 1.369 121.878 120.400 0.180 0.000 2.524 174 K HA 0.124 4.444 4.320 0.000 0.000 0.279 174 K C 0.011 176.702 176.600 0.151 0.000 0.993 174 K CA 0.339 56.710 56.287 0.140 0.000 1.030 174 K CB 0.255 32.831 32.500 0.128 0.000 0.891 174 K HN 0.363 nan 8.250 nan 0.000 0.488 175 E N 0.526 120.794 120.200 0.114 0.000 2.252 175 E HA -0.234 4.116 4.350 0.000 0.000 0.218 175 E C 0.139 176.761 176.600 0.037 0.000 1.253 175 E CA 0.661 57.127 56.400 0.110 0.000 0.705 175 E CB -1.416 28.387 29.700 0.173 0.000 1.172 175 E HN 0.749 nan 8.360 nan 0.000 0.369 176 S N -1.448 114.249 115.700 -0.004 0.000 2.502 176 S HA 0.320 4.790 4.470 0.000 0.000 0.215 176 S C 1.655 176.223 174.600 -0.053 0.000 1.009 176 S CA 0.460 58.601 58.200 -0.100 0.000 0.908 176 S CB 1.048 64.245 63.200 -0.005 0.000 0.801 176 S HN 0.969 nan 8.310 nan 0.000 0.505 177 G N 1.034 109.838 108.800 0.006 0.000 2.179 177 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 177 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 177 G C -0.097 174.842 174.900 0.064 0.000 0.977 177 G CA 0.533 45.650 45.100 0.029 0.000 0.641 177 G HN 0.547 nan 8.290 nan 0.000 0.533 178 L N -0.039 121.234 121.223 0.083 0.000 2.334 178 L HA 0.746 5.086 4.340 0.000 0.000 0.270 178 L C 0.447 177.396 176.870 0.131 0.000 1.018 178 L CA -1.453 53.476 54.840 0.148 0.000 0.811 178 L CB 2.055 44.238 42.059 0.207 0.000 1.271 178 L HN -0.111 nan 8.230 nan 0.000 0.443 179 V N 3.302 123.307 119.914 0.150 0.000 2.364 179 V HA 0.370 4.490 4.120 0.000 0.000 0.272 179 V C -0.027 176.142 176.094 0.124 0.000 1.036 179 V CA -0.210 62.152 62.300 0.103 0.000 0.880 179 V CB 1.118 32.986 31.823 0.075 0.000 0.991 179 V HN 0.419 nan 8.190 nan 0.000 0.460 180 L N 6.413 127.681 121.223 0.075 0.000 2.346 180 L HA 0.708 5.048 4.340 0.000 0.000 0.276 180 L C -0.011 176.852 176.870 -0.011 0.000 1.006 180 L CA -0.676 54.188 54.840 0.039 0.000 0.817 180 L CB 2.072 44.112 42.059 -0.031 0.000 1.272 180 L HN 0.510 nan 8.230 nan 0.000 0.421 181 R N 0.349 120.836 120.500 -0.023 0.000 2.807 181 R HA 0.337 4.677 4.340 0.000 0.000 0.276 181 R C -1.312 174.939 176.300 -0.081 0.000 0.979 181 R CA -1.066 55.012 56.100 -0.037 0.000 0.928 181 R CB 2.319 32.614 30.300 -0.008 0.000 1.191 181 R HN 0.553 nan 8.270 nan 0.000 0.471 182 D N 0.168 120.521 120.400 -0.078 0.000 2.390 182 D HA 0.082 4.722 4.640 0.000 0.000 0.249 182 D C 0.955 177.223 176.300 -0.054 0.000 1.144 182 D CA 0.165 54.108 54.000 -0.096 0.000 0.880 182 D CB 1.242 42.004 40.800 -0.064 0.000 1.182 182 D HN 0.637 nan 8.370 nan 0.000 0.451 183 G N 2.511 111.280 108.800 -0.052 0.000 2.813 183 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 183 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 183 G C 0.137 175.037 174.900 0.001 0.000 1.150 183 G CA 0.108 45.206 45.100 -0.002 0.000 0.785 183 G HN 0.794 nan 8.290 nan 0.000 0.535 184 E N -1.994 118.199 120.200 -0.011 0.000 2.868 184 E HA -0.158 4.192 4.350 0.000 0.000 0.278 184 E C -0.712 175.884 176.600 -0.008 0.000 1.009 184 E CA 0.277 56.670 56.400 -0.012 0.000 0.856 184 E CB -2.024 27.662 29.700 -0.022 0.000 1.428 184 E HN 0.280 nan 8.360 nan 0.000 0.423 185 V N 1.173 121.096 119.914 0.014 0.000 2.524 185 V HA 0.216 4.336 4.120 0.000 0.000 0.297 185 V C 0.336 176.470 176.094 0.067 0.000 1.035 185 V CA -0.566 61.749 62.300 0.025 0.000 0.867 185 V CB 1.648 33.487 31.823 0.026 0.000 1.004 185 V HN 0.168 nan 8.190 nan 0.000 0.426 186 L N 5.513 126.782 121.223 0.076 0.000 2.316 186 L HA 0.522 4.862 4.340 0.000 0.000 0.207 186 L C 0.101 177.051 176.870 0.134 0.000 1.070 186 L CA 1.667 56.576 54.840 0.116 0.000 0.820 186 L CB 0.381 42.504 42.059 0.106 0.000 0.992 186 L HN 0.500 nan 8.230 nan 0.000 0.466 187 L N 0.364 121.674 121.223 0.145 0.000 2.393 187 L HA 0.504 4.844 4.340 0.000 0.000 0.260 187 L C -2.367 174.615 176.870 0.187 0.000 1.002 187 L CA -2.015 52.930 54.840 0.176 0.000 0.818 187 L CB 1.766 43.968 42.059 0.237 0.000 1.369 187 L HN -0.151 nan 8.230 nan 0.000 0.412 188 P HA 0.230 nan 4.420 nan 0.000 0.270 188 P C -1.293 176.158 177.300 0.252 0.000 1.223 188 P CA -0.252 62.926 63.100 0.130 0.000 0.785 188 P CB 1.325 33.064 31.700 0.065 0.000 0.923 189 A N 1.217 124.164 122.820 0.211 0.000 2.381 189 A HA 0.564 4.884 4.320 0.000 0.000 0.299 189 A C 1.130 178.817 177.584 0.171 0.000 1.049 189 A CA -0.149 52.078 52.037 0.316 0.000 0.715 189 A CB 1.290 20.459 19.000 0.282 0.000 1.222 189 A HN 0.469 nan 8.150 nan 0.000 0.428 190 A N 1.268 124.182 122.820 0.156 0.000 1.958 190 A HA -0.237 4.083 4.320 0.000 0.000 0.221 190 A C 1.781 179.421 177.584 0.093 0.000 1.178 190 A CA 2.365 54.459 52.037 0.096 0.000 0.642 190 A CB -0.660 18.392 19.000 0.087 0.000 0.816 190 A HN 1.011 nan 8.150 nan 0.000 0.453 191 E N -0.266 120.004 120.200 0.116 0.000 2.108 191 E HA -0.274 4.076 4.350 0.000 0.000 0.203 191 E C 0.960 177.620 176.600 0.100 0.000 1.022 191 E CA 1.675 58.139 56.400 0.106 0.000 0.823 191 E CB -0.204 29.553 29.700 0.095 0.000 0.744 191 E HN 0.636 nan 8.360 nan 0.000 0.456 192 D N -0.590 119.859 120.400 0.082 0.000 2.363 192 D HA -0.070 4.570 4.640 0.000 0.000 0.220 192 D C 1.677 177.993 176.300 0.026 0.000 0.994 192 D CA 0.578 54.618 54.000 0.067 0.000 0.890 192 D CB 0.024 40.854 40.800 0.051 0.000 0.906 192 D HN 0.389 nan 8.370 nan 0.000 0.530 193 M N -0.147 119.464 119.600 0.017 0.000 2.334 193 M HA 0.011 4.491 4.480 0.000 0.000 0.266 193 M C 2.138 178.424 176.300 -0.024 0.000 1.082 193 M CA 0.486 55.773 55.300 -0.022 0.000 1.141 193 M CB 0.099 32.687 32.600 -0.020 0.000 1.380 193 M HN -0.041 nan 8.290 nan 0.000 0.440 194 L N 0.123 121.354 121.223 0.012 0.000 1.990 194 L HA -0.198 4.143 4.340 0.000 0.000 0.213 194 L C -0.463 176.326 176.870 -0.135 0.000 1.072 194 L CA 1.763 56.596 54.840 -0.012 0.000 0.755 194 L CB -2.270 39.862 42.059 0.122 0.000 0.889 194 L HN 0.169 nan 8.230 nan 0.000 0.432 195 P HA -0.162 nan 4.420 nan 0.000 0.215 195 P C 1.862 179.081 177.300 -0.134 0.000 1.157 195 P CA 1.470 64.475 63.100 -0.158 0.000 0.863 195 P CB 0.032 31.715 31.700 -0.028 0.000 0.787 196 I N -0.610 119.918 120.570 -0.070 0.000 2.208 196 I HA -0.275 3.895 4.170 0.000 0.000 0.245 196 I C 2.329 178.396 176.117 -0.083 0.000 1.097 196 I CA 1.623 62.884 61.300 -0.064 0.000 1.363 196 I CB -0.847 37.112 38.000 -0.068 0.000 1.051 196 I HN -0.080 nan 8.210 nan 0.000 0.413 197 A N -0.060 122.706 122.820 -0.090 0.000 1.898 197 A HA -0.216 4.105 4.320 0.000 0.000 0.216 197 A C 2.461 180.005 177.584 -0.068 0.000 1.181 197 A CA 1.741 53.737 52.037 -0.069 0.000 0.620 197 A CB -1.184 17.777 19.000 -0.065 0.000 0.819 197 A HN 0.545 nan 8.150 nan 0.000 0.442 198 C N -1.207 117.989 119.300 -0.175 0.000 2.413 198 C HA -0.116 4.344 4.460 0.000 0.000 0.276 198 C C 2.838 177.786 174.990 -0.071 0.000 1.248 198 C CA 1.471 60.367 59.018 -0.203 0.000 1.742 198 C CB -1.088 26.374 27.740 -0.464 0.000 2.017 198 C HN 0.754 nan 8.230 nan 0.000 0.481 199 Q N 0.648 120.390 119.800 -0.096 0.000 2.084 199 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 199 Q C 2.068 178.051 176.000 -0.028 0.000 0.978 199 Q CA 1.851 57.614 55.803 -0.067 0.000 0.844 199 Q CB -0.422 28.262 28.738 -0.090 0.000 0.898 199 Q HN 0.654 nan 8.270 nan 0.000 0.426 200 M N -1.235 118.358 119.600 -0.012 0.000 2.175 200 M HA -0.062 4.418 4.480 0.000 0.000 0.264 200 M C 1.771 178.092 176.300 0.036 0.000 1.063 200 M CA 1.265 56.566 55.300 0.002 0.000 1.119 200 M CB -0.299 32.300 32.600 -0.002 0.000 1.377 200 M HN 0.266 nan 8.290 nan 0.000 0.415 201 F N 1.105 121.019 119.950 -0.060 0.000 2.234 201 F HA -0.122 4.405 4.527 0.000 0.000 0.299 201 F C 2.295 178.072 175.800 -0.038 0.000 1.087 201 F CA 1.382 59.357 58.000 -0.041 0.000 1.340 201 F CB -0.111 38.862 39.000 -0.044 0.000 1.031 201 F HN 0.050 nan 8.300 nan 0.000 0.500 202 A N 0.011 122.837 122.820 0.011 0.000 1.969 202 A HA -0.160 4.160 4.320 0.000 0.000 0.218 202 A C 1.881 179.392 177.584 -0.121 0.000 1.169 202 A CA 1.685 53.685 52.037 -0.062 0.000 0.635 202 A CB -0.671 18.326 19.000 -0.005 0.000 0.810 202 A HN 0.568 nan 8.150 nan 0.000 0.445 203 E N -1.235 118.906 120.200 -0.098 0.000 2.465 203 E HA 0.300 4.650 4.350 0.000 0.000 0.191 203 E C 0.976 177.510 176.600 -0.110 0.000 1.053 203 E CA 0.185 56.532 56.400 -0.087 0.000 0.869 203 E CB -0.070 29.597 29.700 -0.056 0.000 0.977 203 E HN 0.684 nan 8.360 nan 0.000 0.483 204 G N 2.487 111.178 108.800 -0.181 0.000 2.153 204 G HA2 -0.344 3.616 3.960 0.000 0.000 0.252 204 G HA3 -0.344 3.616 3.960 0.000 0.000 0.252 204 G C 0.105 174.946 174.900 -0.098 0.000 0.994 204 G CA 0.105 45.096 45.100 -0.182 0.000 0.698 204 G HN 0.212 nan 8.290 nan 0.000 0.521 205 K N 1.786 122.148 120.400 -0.062 0.000 2.187 205 K HA 0.385 4.705 4.320 0.000 0.000 0.242 205 K C 0.758 177.369 176.600 0.018 0.000 1.179 205 K CA 0.644 56.919 56.287 -0.018 0.000 1.097 205 K CB 0.090 32.581 32.500 -0.015 0.000 1.634 205 K HN 0.532 nan 8.250 nan 0.000 0.335 206 T N -2.582 111.990 114.554 0.030 0.000 2.716 206 T HA 0.719 5.069 4.350 0.000 0.000 0.286 206 T C -0.217 174.535 174.700 0.087 0.000 1.052 206 T CA -0.832 61.318 62.100 0.083 0.000 1.024 206 T CB 1.599 70.530 68.868 0.106 0.000 1.349 206 T HN 0.140 nan 8.240 nan 0.000 0.525 207 V N -2.961 117.028 119.914 0.125 0.000 3.216 207 V HA 0.952 5.072 4.120 0.000 0.000 0.302 207 V C -0.199 175.978 176.094 0.139 0.000 1.286 207 V CA -1.187 61.194 62.300 0.135 0.000 1.048 207 V CB 1.010 32.935 31.823 0.169 0.000 1.081 207 V HN 1.555 nan 8.190 nan 0.000 0.442 208 A N 1.030 123.950 122.820 0.166 0.000 2.304 208 A HA 0.686 5.006 4.320 0.000 0.000 0.271 208 A C 1.322 178.926 177.584 0.034 0.000 1.091 208 A CA 0.100 52.201 52.037 0.107 0.000 0.812 208 A CB 0.917 19.995 19.000 0.129 0.000 1.056 208 A HN 2.051 nan 8.150 nan 0.000 0.489 209 V N 0.850 120.752 119.914 -0.021 0.000 2.250 209 V HA -0.314 3.806 4.120 0.000 0.000 0.253 209 V C 2.277 178.290 176.094 -0.136 0.000 1.065 209 V CA 2.419 64.674 62.300 -0.075 0.000 1.039 209 V CB -1.414 30.367 31.823 -0.069 0.000 0.647 209 V HN 0.984 nan 8.190 nan 0.000 0.446 210 E N 0.480 120.556 120.200 -0.207 0.000 2.463 210 E HA -0.255 4.095 4.350 0.000 0.000 0.201 210 E C 1.347 177.699 176.600 -0.412 0.000 1.045 210 E CA 1.603 57.810 56.400 -0.322 0.000 0.872 210 E CB -0.599 28.858 29.700 -0.405 0.000 0.797 210 E HN 0.818 nan 8.360 nan 0.000 0.538 211 H N 0.379 119.437 119.070 -0.020 0.000 2.592 211 H HA 0.438 4.994 4.556 0.000 0.000 0.279 211 H C 0.075 175.398 175.328 -0.009 0.000 1.089 211 H CA 0.126 56.174 56.048 0.001 0.000 1.150 211 H CB 0.421 30.197 29.762 0.024 0.000 1.575 211 H HN 0.191 nan 8.280 nan 0.000 0.547 212 A N 1.477 124.277 122.820 -0.034 0.000 2.451 212 A HA 0.299 4.619 4.320 0.000 0.000 0.266 212 A C 0.234 177.753 177.584 -0.108 0.000 1.119 212 A CA 0.143 52.065 52.037 -0.193 0.000 0.786 212 A CB 0.442 19.095 19.000 -0.578 0.000 1.061 212 A HN 0.364 nan 8.150 nan 0.000 0.503 213 E N 2.486 122.709 120.200 0.039 0.000 2.393 213 E HA 0.498 4.848 4.350 0.000 0.000 0.273 213 E C -2.800 173.820 176.600 0.034 0.000 0.918 213 E CA -1.930 54.495 56.400 0.042 0.000 0.773 213 E CB 2.614 32.380 29.700 0.110 0.000 1.275 213 E HN 0.540 nan 8.360 nan 0.000 0.451 214 P HA 0.116 nan 4.420 nan 0.000 0.284 214 P C -0.355 176.626 177.300 -0.533 0.000 1.258 214 P CA -0.456 62.482 63.100 -0.270 0.000 0.824 214 P CB 1.170 32.671 31.700 -0.332 0.000 1.038 215 V N 3.114 122.811 119.914 -0.362 0.000 2.924 215 V HA 0.077 4.197 4.120 0.000 0.000 0.305 215 V C -0.914 174.908 176.094 -0.453 0.000 1.073 215 V CA 0.157 62.272 62.300 -0.309 0.000 1.098 215 V CB -0.520 31.210 31.823 -0.154 0.000 1.000 215 V HN 0.334 nan 8.190 nan 0.000 0.484 216 Y N 6.249 126.562 120.300 0.021 0.000 2.376 216 Y HA 0.465 5.016 4.550 0.000 0.000 0.326 216 Y C 0.554 176.475 175.900 0.035 0.000 0.970 216 Y CA -0.538 57.584 58.100 0.037 0.000 1.248 216 Y CB 1.431 39.921 38.460 0.050 0.000 1.117 216 Y HN 0.435 nan 8.280 nan 0.000 0.476 217 L N 2.188 123.506 121.223 0.158 0.000 2.349 217 L HA 0.528 4.868 4.340 0.000 0.000 0.200 217 L C 1.266 178.227 176.870 0.152 0.000 1.064 217 L CA 0.493 55.411 54.840 0.130 0.000 0.821 217 L CB 0.162 42.280 42.059 0.098 0.000 1.027 217 L HN 0.580 nan 8.230 nan 0.000 0.476 218 R N 0.000 120.609 120.500 0.181 0.000 2.786 218 R HA 0.000 4.340 4.340 0.000 0.000 0.208 218 R CA 0.000 nan 56.100 nan 0.000 0.921 218 R CB 0.000 nan 30.300 nan 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535