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 1z7q_1_H DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY GTPSTETAAS VFKELCYENK DNLTAGIIVA DATA SEQUENCE GYDDKNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AGVERLIFYP DEYEQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.049 0.000 1.109 1 T CA 0.000 62.126 62.100 0.044 0.000 1.349 1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 S N 0.900 116.614 115.700 0.024 0.000 2.428 2 S HA 0.620 5.090 4.470 -0.000 0.000 0.269 2 S C -1.092 173.502 174.600 -0.010 0.000 1.026 2 S CA -0.612 57.596 58.200 0.013 0.000 1.019 2 S CB 0.549 63.747 63.200 -0.003 0.000 1.191 2 S HN 1.092 nan 8.310 nan 0.000 0.429 3 I N 0.893 121.459 120.570 -0.007 0.000 2.994 3 I HA 0.914 5.084 4.170 -0.000 0.000 0.306 3 I C -0.969 175.135 176.117 -0.022 0.000 1.195 3 I CA -1.162 60.129 61.300 -0.015 0.000 1.001 3 I CB 2.400 40.402 38.000 0.003 0.000 1.244 3 I HN 0.707 nan 8.210 nan 0.000 0.437 4 M N 3.144 122.728 119.600 -0.027 0.000 2.918 4 M HA 0.821 5.301 4.480 -0.000 0.000 0.272 4 M C -2.417 173.873 176.300 -0.017 0.000 1.082 4 M CA -0.494 54.792 55.300 -0.024 0.000 0.799 4 M CB 2.005 34.587 32.600 -0.030 0.000 1.659 4 M HN 1.096 nan 8.290 nan 0.000 0.533 5 A N 1.814 124.638 122.820 0.005 0.000 2.459 5 A HA 0.759 5.079 4.320 -0.000 0.000 0.296 5 A C -1.547 176.069 177.584 0.054 0.000 1.039 5 A CA -0.636 51.402 52.037 0.001 0.000 0.698 5 A CB 1.880 20.874 19.000 -0.009 0.000 1.261 5 A HN 0.834 nan 8.150 nan 0.000 0.405 6 V N 1.866 121.802 119.914 0.037 0.000 2.495 6 V HA 0.690 4.810 4.120 -0.000 0.000 0.298 6 V C 0.554 176.670 176.094 0.037 0.000 1.031 6 V CA -0.304 62.050 62.300 0.089 0.000 0.871 6 V CB 1.770 33.668 31.823 0.125 0.000 0.988 6 V HN 1.066 nan 8.190 nan 0.000 0.432 7 T N 2.434 117.069 114.554 0.136 0.000 2.882 7 T HA 0.800 5.150 4.350 -0.000 0.000 0.287 7 T C -0.601 174.291 174.700 0.319 0.000 0.992 7 T CA -0.336 61.878 62.100 0.189 0.000 1.076 7 T CB 1.337 70.309 68.868 0.174 0.000 0.961 7 T HN 0.872 nan 8.240 nan 0.000 0.490 8 F N 0.203 120.175 119.950 0.037 0.000 3.016 8 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 8 F C 1.010 176.798 175.800 -0.020 0.000 1.196 8 F CA -2.274 55.726 58.000 -0.000 0.000 0.929 8 F CB 0.785 39.776 39.000 -0.015 0.000 1.440 8 F HN 0.702 nan 8.300 nan 0.000 0.505 9 K N 0.535 120.637 120.400 -0.496 0.000 2.007 9 K HA -0.338 3.982 4.320 -0.000 0.000 0.231 9 K C 1.527 177.793 176.600 -0.557 0.000 1.044 9 K CA 2.899 58.843 56.287 -0.572 0.000 0.996 9 K CB -0.798 31.313 32.500 -0.648 0.000 0.738 9 K HN 0.816 nan 8.250 nan 0.000 0.447 10 D N -1.469 118.373 120.400 -0.930 0.000 2.077 10 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 10 D C 1.380 177.567 176.300 -0.188 0.000 0.983 10 D CA 2.113 55.841 54.000 -0.454 0.000 0.841 10 D CB 0.103 40.672 40.800 -0.385 0.000 0.992 10 D HN 0.500 nan 8.370 nan 0.000 0.450 11 G N -0.186 108.690 108.800 0.126 0.000 3.038 11 G HA2 0.384 4.344 3.960 -0.000 0.000 0.168 11 G HA3 0.384 4.344 3.960 -0.000 0.000 0.168 11 G C -0.751 174.394 174.900 0.409 0.000 1.559 11 G CA 0.569 45.810 45.100 0.234 0.000 0.990 11 G HN 0.391 nan 8.290 nan 0.000 0.765 12 V N 0.311 120.331 119.914 0.176 0.000 3.178 12 V HA 0.727 4.847 4.120 -0.000 0.000 0.302 12 V C -1.808 174.141 176.094 -0.241 0.000 1.262 12 V CA -0.889 61.383 62.300 -0.047 0.000 1.030 12 V CB 2.134 33.973 31.823 0.028 0.000 1.074 12 V HN 0.484 nan 8.190 nan 0.000 0.438 13 I N 5.590 125.974 120.570 -0.311 0.000 2.533 13 I HA 0.557 4.727 4.170 -0.000 0.000 0.290 13 I C -1.301 174.716 176.117 -0.167 0.000 1.056 13 I CA -0.842 60.287 61.300 -0.284 0.000 1.057 13 I CB 1.833 39.613 38.000 -0.366 0.000 1.240 13 I HN 0.538 nan 8.210 nan 0.000 0.423 14 L N 3.788 124.923 121.223 -0.147 0.000 2.362 14 L HA 1.078 5.418 4.340 -0.000 0.000 0.275 14 L C -0.122 176.685 176.870 -0.105 0.000 0.998 14 L CA -0.226 54.560 54.840 -0.090 0.000 0.820 14 L CB 1.468 43.503 42.059 -0.039 0.000 1.270 14 L HN 0.618 nan 8.230 nan 0.000 0.415 15 G N 0.960 109.707 108.800 -0.089 0.000 2.733 15 G HA2 1.000 4.960 3.960 -0.000 0.000 0.288 15 G HA3 1.000 4.960 3.960 -0.000 0.000 0.288 15 G C -1.702 173.151 174.900 -0.078 0.000 1.373 15 G CA -0.515 44.522 45.100 -0.106 0.000 0.895 15 G HN 1.232 nan 8.290 nan 0.000 0.479 16 A N 0.189 122.957 122.820 -0.088 0.000 2.586 16 A HA 0.557 4.877 4.320 -0.000 0.000 0.298 16 A C -0.325 177.212 177.584 -0.078 0.000 1.013 16 A CA 0.024 52.020 52.037 -0.068 0.000 0.707 16 A CB 0.457 19.439 19.000 -0.031 0.000 1.276 16 A HN 1.325 nan 8.150 nan 0.000 0.414 17 D N 1.309 121.661 120.400 -0.080 0.000 2.054 17 D HA 0.209 4.849 4.640 -0.000 0.000 0.241 17 D C 1.207 177.477 176.300 -0.049 0.000 1.276 17 D CA 1.008 54.960 54.000 -0.080 0.000 0.947 17 D CB 0.065 40.816 40.800 -0.082 0.000 1.340 17 D HN 1.098 nan 8.370 nan 0.000 0.538 18 S N -3.534 112.146 115.700 -0.033 0.000 2.651 18 S HA 0.070 4.540 4.470 -0.000 0.000 0.259 18 S C 0.719 175.311 174.600 -0.013 0.000 1.073 18 S CA -0.489 57.701 58.200 -0.017 0.000 1.090 18 S CB -0.084 63.109 63.200 -0.010 0.000 1.042 18 S HN 0.594 nan 8.310 nan 0.000 0.581 19 R N 2.808 123.297 120.500 -0.018 0.000 2.442 19 R HA 0.363 4.703 4.340 -0.000 0.000 0.291 19 R C -0.884 175.406 176.300 -0.016 0.000 1.069 19 R CA 0.968 57.055 56.100 -0.022 0.000 1.022 19 R CB 0.259 30.545 30.300 -0.024 0.000 0.976 19 R HN 0.358 nan 8.270 nan 0.000 0.443 20 T N 0.930 115.470 114.554 -0.023 0.000 3.008 20 T HA 0.194 4.544 4.350 -0.000 0.000 0.328 20 T C -0.057 174.630 174.700 -0.021 0.000 1.020 20 T CA -0.814 61.280 62.100 -0.010 0.000 1.043 20 T CB 1.295 70.162 68.868 -0.001 0.000 1.010 20 T HN 0.630 nan 8.240 nan 0.000 0.466 21 T N 0.224 114.774 114.554 -0.008 0.000 2.918 21 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 21 T C 0.221 174.944 174.700 0.038 0.000 1.001 21 T CA -0.391 61.708 62.100 -0.002 0.000 1.041 21 T CB 1.350 70.222 68.868 0.007 0.000 1.028 21 T HN 1.007 nan 8.240 nan 0.000 0.511 22 T N -0.297 114.303 114.554 0.077 0.000 3.077 22 T HA 0.627 4.977 4.350 -0.000 0.000 0.359 22 T C 0.762 175.535 174.700 0.121 0.000 1.108 22 T CA 0.261 62.422 62.100 0.103 0.000 1.170 22 T CB 0.054 69.004 68.868 0.138 0.000 1.045 22 T HN 1.922 nan 8.240 nan 0.000 0.505 23 G N 2.791 111.640 108.800 0.082 0.000 2.498 23 G HA2 0.079 4.039 3.960 -0.000 0.000 0.245 23 G HA3 0.079 4.039 3.960 -0.000 0.000 0.245 23 G C 0.746 175.694 174.900 0.081 0.000 1.204 23 G CA -0.137 45.009 45.100 0.077 0.000 0.933 23 G HN 1.789 nan 8.290 nan 0.000 0.574 24 A N -0.745 122.131 122.820 0.093 0.000 2.379 24 A HA 0.610 4.930 4.320 -0.000 0.000 0.236 24 A C 0.407 178.061 177.584 0.117 0.000 1.272 24 A CA 1.080 53.166 52.037 0.081 0.000 0.886 24 A CB -0.139 18.902 19.000 0.067 0.000 0.962 24 A HN 1.588 nan 8.150 nan 0.000 0.504 25 Y N -0.206 120.102 120.300 0.014 0.000 2.352 25 Y HA 0.607 5.156 4.550 -0.000 0.000 0.326 25 Y C -0.374 175.535 175.900 0.015 0.000 1.166 25 Y CA -1.467 56.641 58.100 0.013 0.000 1.182 25 Y CB 0.816 39.283 38.460 0.011 0.000 1.216 25 Y HN 0.098 nan 8.280 nan 0.000 0.474 26 I N 6.516 126.586 120.570 -0.833 0.000 2.307 26 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 26 I C 0.890 176.545 176.117 -0.770 0.000 1.054 26 I CA -0.214 60.739 61.300 -0.579 0.000 1.218 26 I CB 1.128 38.907 38.000 -0.368 0.000 1.398 26 I HN 0.906 nan 8.210 nan 0.000 0.475 27 A N 5.346 127.978 122.820 -0.312 0.000 1.933 27 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 27 A C 1.049 178.606 177.584 -0.046 0.000 1.175 27 A CA 1.503 53.515 52.037 -0.042 0.000 0.628 27 A CB -0.116 18.932 19.000 0.080 0.000 0.814 27 A HN 0.708 nan 8.150 nan 0.000 0.444 28 N N -1.444 117.212 118.700 -0.074 0.000 2.308 28 N HA 0.267 5.007 4.740 -0.000 0.000 0.283 28 N C -0.344 175.132 175.510 -0.058 0.000 1.105 28 N CA -0.415 52.610 53.050 -0.041 0.000 0.840 28 N CB 1.403 39.887 38.487 -0.006 0.000 1.633 28 N HN 0.325 nan 8.380 nan 0.000 0.476 29 R N 0.679 121.154 120.500 -0.043 0.000 2.577 29 R HA 0.302 4.642 4.340 -0.000 0.000 0.344 29 R C -0.159 176.138 176.300 -0.005 0.000 1.037 29 R CA -0.214 55.866 56.100 -0.034 0.000 1.102 29 R CB -0.229 30.047 30.300 -0.040 0.000 1.313 29 R HN 0.151 nan 8.270 nan 0.000 0.561 30 V N -2.321 117.593 119.914 0.000 0.000 2.886 30 V HA 0.345 4.465 4.120 -0.000 0.000 0.368 30 V C -0.603 175.496 176.094 0.009 0.000 1.313 30 V CA -0.685 61.621 62.300 0.010 0.000 1.491 30 V CB 0.555 32.392 31.823 0.023 0.000 1.345 30 V HN 0.073 nan 8.190 nan 0.000 0.646 31 T N 1.266 115.823 114.554 0.004 0.000 2.897 31 T HA 0.307 4.657 4.350 -0.000 0.000 0.294 31 T C 0.009 174.717 174.700 0.014 0.000 1.004 31 T CA 0.328 62.434 62.100 0.011 0.000 1.106 31 T CB 1.495 70.368 68.868 0.010 0.000 0.949 31 T HN 0.594 nan 8.240 nan 0.000 0.520 32 D N 2.266 122.682 120.400 0.026 0.000 2.767 32 D HA 0.091 4.731 4.640 -0.000 0.000 0.241 32 D C 0.634 176.966 176.300 0.054 0.000 1.187 32 D CA -0.364 53.661 54.000 0.041 0.000 0.999 32 D CB 0.083 40.916 40.800 0.055 0.000 1.042 32 D HN 0.401 nan 8.370 nan 0.000 0.510 33 K N 1.267 121.693 120.400 0.043 0.000 2.699 33 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 33 K C 0.316 176.964 176.600 0.080 0.000 1.008 33 K CA 0.286 56.604 56.287 0.051 0.000 1.100 33 K CB 0.211 32.731 32.500 0.033 0.000 0.878 33 K HN 0.356 nan 8.250 nan 0.000 0.496 34 L N 1.985 123.279 121.223 0.119 0.000 2.445 34 L HA 0.113 4.453 4.340 -0.000 0.000 0.252 34 L C 0.099 177.118 176.870 0.248 0.000 1.105 34 L CA -0.616 54.348 54.840 0.208 0.000 0.943 34 L CB 1.042 43.242 42.059 0.237 0.000 1.277 34 L HN 0.081 nan 8.230 nan 0.000 0.465 35 T N -1.348 113.281 114.554 0.126 0.000 2.907 35 T HA 0.295 4.645 4.350 -0.000 0.000 0.298 35 T C 0.095 174.656 174.700 -0.232 0.000 1.017 35 T CA -0.718 61.366 62.100 -0.027 0.000 1.118 35 T CB 1.827 70.703 68.868 0.012 0.000 0.948 35 T HN 0.386 nan 8.240 nan 0.000 0.531 36 R N 2.778 122.869 120.500 -0.682 0.000 2.295 36 R HA 0.380 4.720 4.340 -0.000 0.000 0.324 36 R C 0.452 176.435 176.300 -0.528 0.000 0.968 36 R CA -0.610 54.761 56.100 -1.215 0.000 0.837 36 R CB 1.313 30.192 30.300 -2.370 0.000 1.133 36 R HN 0.703 nan 8.270 nan 0.000 0.450 37 V N 0.808 120.561 119.914 -0.269 0.000 3.650 37 V HA 0.326 4.446 4.120 -0.000 0.000 0.271 37 V C -0.199 175.925 176.094 0.051 0.000 1.281 37 V CA 0.383 62.659 62.300 -0.040 0.000 1.120 37 V CB -0.825 31.071 31.823 0.121 0.000 0.856 37 V HN 0.878 nan 8.190 nan 0.000 0.443 38 H N -1.437 117.536 119.070 -0.161 0.000 3.020 38 H HA 0.296 4.852 4.556 -0.000 0.000 0.303 38 H C 0.210 175.557 175.328 0.031 0.000 1.332 38 H CA -0.275 55.739 56.048 -0.056 0.000 1.282 38 H CB 1.126 30.883 29.762 -0.009 0.000 1.928 38 H HN -0.006 nan 8.280 nan 0.000 0.519 39 D N 1.317 121.470 120.400 -0.411 0.000 2.412 39 D HA -0.223 4.417 4.640 -0.000 0.000 0.191 39 D C 0.826 177.234 176.300 0.181 0.000 1.019 39 D CA 2.093 56.016 54.000 -0.129 0.000 0.866 39 D CB 0.250 40.871 40.800 -0.299 0.000 0.966 39 D HN 0.327 nan 8.370 nan 0.000 0.459 40 K N -0.485 120.015 120.400 0.167 0.000 2.372 40 K HA 0.195 4.515 4.320 -0.000 0.000 0.200 40 K C -0.228 176.575 176.600 0.338 0.000 1.022 40 K CA -0.053 56.395 56.287 0.269 0.000 1.125 40 K CB 1.204 33.823 32.500 0.199 0.000 0.855 40 K HN 0.238 nan 8.250 nan 0.000 0.524 41 I N 0.695 121.492 120.570 0.378 0.000 2.382 41 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 41 I C -0.735 175.579 176.117 0.328 0.000 1.007 41 I CA -0.584 60.909 61.300 0.322 0.000 1.142 41 I CB 0.675 38.811 38.000 0.226 0.000 1.289 41 I HN -0.080 nan 8.210 nan 0.000 0.453 42 W N 5.856 127.188 121.300 0.054 0.000 2.967 42 W HA 0.698 5.358 4.660 -0.000 0.000 0.342 42 W C -0.313 176.203 176.519 -0.006 0.000 1.162 42 W CA -0.368 57.000 57.345 0.039 0.000 1.085 42 W CB 1.617 31.092 29.460 0.025 0.000 1.460 42 W HN 0.667 nan 8.180 nan 0.000 0.584 43 C N -0.067 119.367 119.300 0.223 0.000 3.285 43 C HA 0.801 5.261 4.460 -0.000 0.000 0.325 43 C C -0.545 174.518 174.990 0.122 0.000 1.304 43 C CA -1.375 57.692 59.018 0.081 0.000 1.319 43 C CB 0.387 28.083 27.740 -0.073 0.000 1.640 43 C HN 0.953 nan 8.230 nan 0.000 0.477 44 C N 1.897 121.241 119.300 0.074 0.000 2.301 44 C HA 0.798 5.258 4.460 -0.000 0.000 0.323 44 C C 0.232 175.267 174.990 0.074 0.000 1.265 44 C CA -0.655 58.410 59.018 0.079 0.000 1.503 44 C CB -0.368 27.403 27.740 0.051 0.000 2.195 44 C HN 1.067 nan 8.230 nan 0.000 0.477 45 R N 2.478 123.031 120.500 0.089 0.000 2.543 45 R HA 0.588 4.928 4.340 -0.000 0.000 0.277 45 R C 0.385 176.725 176.300 0.067 0.000 1.074 45 R CA 0.298 56.454 56.100 0.093 0.000 1.076 45 R CB 0.844 31.199 30.300 0.091 0.000 0.993 45 R HN 0.907 nan 8.270 nan 0.000 0.459 46 S N 0.540 116.282 115.700 0.069 0.000 2.685 46 S HA 0.746 5.216 4.470 -0.000 0.000 0.282 46 S C 0.121 174.753 174.600 0.053 0.000 1.159 46 S CA 0.180 58.412 58.200 0.053 0.000 0.833 46 S CB 1.629 64.859 63.200 0.049 0.000 1.151 46 S HN 0.981 nan 8.310 nan 0.000 0.485 47 G N 1.795 110.621 108.800 0.043 0.000 2.528 47 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.262 47 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.262 47 G C 0.448 175.369 174.900 0.035 0.000 1.200 47 G CA 0.304 45.428 45.100 0.039 0.000 0.951 47 G HN 1.952 nan 8.290 nan 0.000 0.566 48 S N 0.226 115.945 115.700 0.032 0.000 2.592 48 S HA 0.536 5.006 4.470 -0.000 0.000 0.256 48 S C 1.584 176.201 174.600 0.029 0.000 1.369 48 S CA 1.030 59.246 58.200 0.027 0.000 0.984 48 S CB 0.766 63.979 63.200 0.021 0.000 0.919 48 S HN 2.210 nan 8.310 nan 0.000 0.576 49 A N 2.684 125.519 122.820 0.025 0.000 2.383 49 A HA 0.566 4.886 4.320 -0.000 0.000 0.225 49 A C 2.394 179.990 177.584 0.019 0.000 1.946 49 A CA 0.831 52.883 52.037 0.025 0.000 0.739 49 A CB -1.657 17.357 19.000 0.024 0.000 1.405 49 A HN 1.538 nan 8.150 nan 0.000 0.548 50 A N 0.142 122.970 122.820 0.014 0.000 2.001 50 A HA -0.341 3.979 4.320 -0.000 0.000 0.224 50 A C 1.686 179.270 177.584 0.000 0.000 1.203 50 A CA 2.662 54.703 52.037 0.006 0.000 0.667 50 A CB -1.071 17.932 19.000 0.004 0.000 0.823 50 A HN 0.577 nan 8.150 nan 0.000 0.473 51 D N -0.933 119.468 120.400 0.003 0.000 2.088 51 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 51 D C 2.479 178.777 176.300 -0.004 0.000 0.983 51 D CA 2.721 56.719 54.000 -0.003 0.000 0.846 51 D CB -1.087 39.715 40.800 0.003 0.000 0.992 51 D HN 0.603 nan 8.370 nan 0.000 0.448 52 T N -0.289 114.275 114.554 0.016 0.000 2.649 52 T HA -0.312 4.038 4.350 -0.000 0.000 0.268 52 T C 1.900 176.611 174.700 0.018 0.000 1.036 52 T CA 2.108 64.228 62.100 0.033 0.000 1.157 52 T CB -0.638 68.269 68.868 0.065 0.000 0.861 52 T HN 0.189 nan 8.240 nan 0.000 0.445 53 Q N 1.122 120.931 119.800 0.016 0.000 2.029 53 Q HA -0.150 4.190 4.340 -0.000 0.000 0.209 53 Q C 2.905 178.894 176.000 -0.017 0.000 0.999 53 Q CA 2.012 57.819 55.803 0.007 0.000 0.857 53 Q CB -0.677 28.065 28.738 0.006 0.000 0.926 53 Q HN 0.800 nan 8.270 nan 0.000 0.415 54 A N 0.556 123.359 122.820 -0.028 0.000 1.972 54 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 54 A C 1.994 179.530 177.584 -0.079 0.000 1.169 54 A CA 0.966 52.974 52.037 -0.049 0.000 0.635 54 A CB -0.603 18.369 19.000 -0.046 0.000 0.810 54 A HN 0.315 nan 8.150 nan 0.000 0.446 55 I N -0.305 120.206 120.570 -0.098 0.000 2.076 55 I HA -0.325 3.844 4.170 -0.000 0.000 0.237 55 I C 3.056 179.030 176.117 -0.239 0.000 1.059 55 I CA 1.166 62.354 61.300 -0.187 0.000 1.317 55 I CB -0.668 37.189 38.000 -0.239 0.000 1.037 55 I HN 0.379 nan 8.210 nan 0.000 0.398 56 A N 0.974 123.682 122.820 -0.186 0.000 1.870 56 A HA -0.373 3.947 4.320 -0.000 0.000 0.219 56 A C 1.895 179.440 177.584 -0.064 0.000 1.224 56 A CA 2.782 54.762 52.037 -0.094 0.000 0.650 56 A CB -1.200 17.821 19.000 0.035 0.000 0.836 56 A HN 0.459 nan 8.150 nan 0.000 0.454 57 D N -0.440 119.932 120.400 -0.047 0.000 2.200 57 D HA -0.207 4.433 4.640 -0.000 0.000 0.192 57 D C 1.682 177.969 176.300 -0.023 0.000 1.008 57 D CA 1.799 55.780 54.000 -0.032 0.000 0.872 57 D CB -0.318 40.457 40.800 -0.042 0.000 0.923 57 D HN 0.596 nan 8.370 nan 0.000 0.447 58 I N -0.365 120.168 120.570 -0.061 0.000 2.235 58 I HA -0.179 3.991 4.170 -0.000 0.000 0.241 58 I C 2.281 178.431 176.117 0.056 0.000 1.085 58 I CA 0.365 61.632 61.300 -0.054 0.000 1.378 58 I CB -0.111 37.836 38.000 -0.088 0.000 1.076 58 I HN -0.095 nan 8.210 nan 0.000 0.415 59 V N 0.786 120.690 119.914 -0.017 0.000 2.317 59 V HA -0.380 3.740 4.120 -0.000 0.000 0.251 59 V C 2.426 178.591 176.094 0.119 0.000 1.065 59 V CA 2.220 64.541 62.300 0.036 0.000 1.049 59 V CB -0.924 30.787 31.823 -0.188 0.000 0.651 59 V HN 0.526 nan 8.190 nan 0.000 0.450 60 Q N -0.662 119.184 119.800 0.076 0.000 1.948 60 Q HA -0.296 4.044 4.340 -0.000 0.000 0.205 60 Q C 2.271 178.312 176.000 0.068 0.000 0.992 60 Q CA 2.528 58.370 55.803 0.066 0.000 0.849 60 Q CB -0.488 28.271 28.738 0.036 0.000 0.918 60 Q HN 0.697 nan 8.270 nan 0.000 0.421 61 Y N 0.943 121.203 120.300 -0.067 0.000 2.038 61 Y HA -0.439 4.111 4.550 -0.000 0.000 0.266 61 Y C 2.250 178.079 175.900 -0.119 0.000 1.220 61 Y CA 2.596 60.622 58.100 -0.123 0.000 1.107 61 Y CB -0.778 37.552 38.460 -0.216 0.000 0.932 61 Y HN 0.392 nan 8.280 nan 0.000 0.500 62 H N 0.061 119.224 119.070 0.155 0.000 2.265 62 H HA -0.213 4.343 4.556 -0.000 0.000 0.295 62 H C 2.504 177.791 175.328 -0.069 0.000 1.084 62 H CA 2.190 58.262 56.048 0.039 0.000 1.261 62 H CB -0.790 29.058 29.762 0.143 0.000 1.360 62 H HN 0.419 nan 8.280 nan 0.000 0.487 63 L N 0.564 121.831 121.223 0.073 0.000 2.013 63 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 63 L C 2.630 179.422 176.870 -0.129 0.000 1.073 63 L CA 1.542 56.326 54.840 -0.093 0.000 0.753 63 L CB -0.529 41.414 42.059 -0.193 0.000 0.890 63 L HN 0.294 nan 8.230 nan 0.000 0.432 64 E N 0.609 120.738 120.200 -0.118 0.000 2.153 64 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 64 E C 2.063 178.569 176.600 -0.156 0.000 0.988 64 E CA 1.200 57.537 56.400 -0.104 0.000 0.811 64 E CB 0.032 29.668 29.700 -0.107 0.000 0.746 64 E HN 0.344 nan 8.360 nan 0.000 0.466 65 L N 0.214 121.291 121.223 -0.243 0.000 2.509 65 L HA 0.002 4.342 4.340 -0.000 0.000 0.222 65 L C 1.792 178.550 176.870 -0.186 0.000 1.123 65 L CA 0.672 55.352 54.840 -0.267 0.000 0.856 65 L CB -0.322 41.490 42.059 -0.411 0.000 0.985 65 L HN 0.068 nan 8.230 nan 0.000 0.456 66 Y N 0.236 120.386 120.300 -0.251 0.000 2.159 66 Y HA -0.151 4.399 4.550 -0.000 0.000 0.285 66 Y C 2.740 178.504 175.900 -0.227 0.000 1.106 66 Y CA 2.258 60.195 58.100 -0.272 0.000 1.095 66 Y CB -0.928 37.455 38.460 -0.129 0.000 1.015 66 Y HN 0.339 nan 8.280 nan 0.000 0.491 67 T N -1.031 113.684 114.554 0.268 0.000 2.653 67 T HA -0.336 4.014 4.350 -0.000 0.000 0.267 67 T C 2.099 176.842 174.700 0.071 0.000 1.037 67 T CA 2.640 64.852 62.100 0.186 0.000 1.159 67 T CB -1.590 67.341 68.868 0.106 0.000 0.859 67 T HN 0.519 nan 8.240 nan 0.000 0.449 68 S N 2.089 117.782 115.700 -0.011 0.000 2.484 68 S HA -0.266 4.204 4.470 -0.000 0.000 0.250 68 S C 1.904 176.451 174.600 -0.088 0.000 0.995 68 S CA 1.623 59.791 58.200 -0.054 0.000 0.967 68 S CB -0.668 62.474 63.200 -0.097 0.000 0.752 68 S HN 1.006 nan 8.310 nan 0.000 0.517 69 Q N -2.481 117.225 119.800 -0.156 0.000 2.024 69 Q HA 0.202 4.542 4.340 -0.000 0.000 0.227 69 Q C 0.096 176.149 176.000 0.087 0.000 0.720 69 Q CA -0.307 55.407 55.803 -0.148 0.000 0.884 69 Q CB 0.118 28.645 28.738 -0.352 0.000 1.212 69 Q HN 0.542 nan 8.270 nan 0.000 0.450 70 Y N 1.537 121.768 120.300 -0.116 0.000 2.660 70 Y HA 0.575 5.125 4.550 -0.000 0.000 0.254 70 Y C 0.910 176.857 175.900 0.078 0.000 1.176 70 Y CA -0.306 57.692 58.100 -0.169 0.000 1.195 70 Y CB 0.878 38.935 38.460 -0.671 0.000 1.190 70 Y HN 0.302 nan 8.280 nan 0.000 0.535 71 G N 0.802 109.752 108.800 0.250 0.000 2.846 71 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.660 71 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.660 71 G C 0.133 175.206 174.900 0.287 0.000 1.464 71 G CA -0.357 44.878 45.100 0.225 0.000 0.891 71 G HN 0.570 nan 8.290 nan 0.000 0.552 72 T N 0.984 115.645 114.554 0.179 0.000 2.866 72 T HA 0.453 4.803 4.350 -0.000 0.000 0.293 72 T C -0.985 173.730 174.700 0.025 0.000 1.005 72 T CA 0.254 62.426 62.100 0.120 0.000 1.162 72 T CB 0.883 69.843 68.868 0.153 0.000 0.968 72 T HN 0.769 nan 8.240 nan 0.000 0.530 73 P HA 0.238 nan 4.420 nan 0.000 0.277 73 P C 0.401 177.587 177.300 -0.190 0.000 1.240 73 P CA -0.610 62.214 63.100 -0.461 0.000 0.798 73 P CB 1.146 32.203 31.700 -1.071 0.000 0.979 74 S N 1.764 117.395 115.700 -0.116 0.000 2.629 74 S HA 0.057 4.527 4.470 -0.000 0.000 0.250 74 S C 1.154 175.751 174.600 -0.005 0.000 1.318 74 S CA 0.719 58.902 58.200 -0.028 0.000 0.970 74 S CB -1.106 62.100 63.200 0.010 0.000 0.996 74 S HN 0.530 nan 8.310 nan 0.000 0.563 75 T N -0.206 114.392 114.554 0.073 0.000 3.038 75 T HA 0.194 4.543 4.350 -0.000 0.000 0.244 75 T C 1.728 176.582 174.700 0.257 0.000 1.016 75 T CA 0.557 62.756 62.100 0.165 0.000 1.098 75 T CB -0.382 68.596 68.868 0.183 0.000 0.954 75 T HN 0.735 nan 8.240 nan 0.000 0.469 76 E N 1.107 121.436 120.200 0.215 0.000 2.153 76 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 76 E C 1.810 178.327 176.600 -0.138 0.000 0.988 76 E CA 1.296 57.661 56.400 -0.058 0.000 0.811 76 E CB -0.013 29.695 29.700 0.014 0.000 0.746 76 E HN 0.308 nan 8.360 nan 0.000 0.466 77 T N 0.541 115.066 114.554 -0.048 0.000 2.643 77 T HA -0.162 4.188 4.350 -0.000 0.000 0.264 77 T C 1.864 176.536 174.700 -0.047 0.000 1.045 77 T CA 1.621 63.689 62.100 -0.054 0.000 1.155 77 T CB -0.447 68.366 68.868 -0.092 0.000 0.863 77 T HN 0.382 nan 8.240 nan 0.000 0.420 78 A N 1.589 124.391 122.820 -0.030 0.000 1.892 78 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 78 A C 2.562 180.201 177.584 0.091 0.000 1.188 78 A CA 2.150 54.215 52.037 0.046 0.000 0.631 78 A CB -1.194 17.843 19.000 0.061 0.000 0.822 78 A HN 0.549 nan 8.150 nan 0.000 0.447 79 A N -1.259 121.545 122.820 -0.028 0.000 2.178 79 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 79 A C 2.272 179.821 177.584 -0.059 0.000 1.157 79 A CA 1.896 53.874 52.037 -0.097 0.000 0.689 79 A CB -0.584 18.204 19.000 -0.353 0.000 0.787 79 A HN 0.539 nan 8.150 nan 0.000 0.465 80 S N -0.863 114.803 115.700 -0.057 0.000 2.356 80 S HA -0.068 4.402 4.470 -0.000 0.000 0.219 80 S C 1.836 176.450 174.600 0.024 0.000 1.036 80 S CA 1.178 59.350 58.200 -0.047 0.000 0.965 80 S CB -0.387 62.775 63.200 -0.064 0.000 0.864 80 S HN 0.285 nan 8.310 nan 0.000 0.471 81 V N 1.560 121.502 119.914 0.047 0.000 2.546 81 V HA -0.162 3.958 4.120 -0.000 0.000 0.254 81 V C 1.973 178.109 176.094 0.071 0.000 1.076 81 V CA 1.858 64.176 62.300 0.030 0.000 1.087 81 V CB -0.879 30.969 31.823 0.042 0.000 0.674 81 V HN 0.474 nan 8.190 nan 0.000 0.470 82 F N 0.686 120.630 119.950 -0.010 0.000 2.128 82 F HA -0.107 4.420 4.527 -0.000 0.000 0.295 82 F C 2.552 178.359 175.800 0.013 0.000 1.100 82 F CA 2.049 60.056 58.000 0.012 0.000 1.260 82 F CB -0.237 38.773 39.000 0.016 0.000 1.009 82 F HN 0.028 nan 8.300 nan 0.000 0.476 83 K N 0.587 121.101 120.400 0.190 0.000 2.057 83 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 83 K C 1.708 178.369 176.600 0.101 0.000 1.050 83 K CA 1.500 57.855 56.287 0.114 0.000 0.935 83 K CB -0.510 32.005 32.500 0.025 0.000 0.715 83 K HN 0.113 nan 8.250 nan 0.000 0.439 84 E N 1.426 121.661 120.200 0.059 0.000 2.108 84 E HA -0.197 4.153 4.350 -0.000 0.000 0.203 84 E C 2.195 178.837 176.600 0.070 0.000 1.022 84 E CA 1.527 57.962 56.400 0.058 0.000 0.823 84 E CB -0.376 29.327 29.700 0.005 0.000 0.744 84 E HN 0.444 nan 8.360 nan 0.000 0.456 85 L N -0.672 120.568 121.223 0.028 0.000 2.072 85 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 85 L C 2.643 179.529 176.870 0.026 0.000 1.079 85 L CA 0.861 55.701 54.840 0.001 0.000 0.752 85 L CB -0.479 41.542 42.059 -0.064 0.000 0.906 85 L HN 0.131 nan 8.230 nan 0.000 0.436 86 C N -1.321 118.017 119.300 0.062 0.000 2.456 86 C HA -0.122 4.338 4.460 -0.000 0.000 0.279 86 C C 2.569 177.629 174.990 0.116 0.000 1.427 86 C CA 0.050 59.118 59.018 0.084 0.000 1.778 86 C CB -0.833 26.981 27.740 0.123 0.000 1.842 86 C HN 0.482 nan 8.230 nan 0.000 0.531 87 Y N 1.943 122.245 120.300 0.004 0.000 2.186 87 Y HA 0.036 4.586 4.550 -0.000 0.000 0.286 87 Y C 2.308 178.206 175.900 -0.004 0.000 1.109 87 Y CA 1.675 59.775 58.100 -0.000 0.000 1.099 87 Y CB -0.730 37.726 38.460 -0.007 0.000 1.030 87 Y HN 0.083 nan 8.280 nan 0.000 0.495 88 E N 0.491 120.673 120.200 -0.030 0.000 2.301 88 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 88 E C 0.598 177.120 176.600 -0.130 0.000 1.017 88 E CA 1.599 57.933 56.400 -0.110 0.000 0.831 88 E CB -0.228 29.474 29.700 0.003 0.000 0.742 88 E HN 0.442 nan 8.360 nan 0.000 0.491 89 N N -0.317 118.329 118.700 -0.091 0.000 2.282 89 N HA 0.016 4.755 4.740 -0.000 0.000 0.240 89 N C 0.191 175.659 175.510 -0.070 0.000 1.182 89 N CA 0.062 53.068 53.050 -0.073 0.000 0.874 89 N CB 0.621 39.083 38.487 -0.042 0.000 1.126 89 N HN 0.236 nan 8.380 nan 0.000 0.516 90 K N 0.164 120.502 120.400 -0.104 0.000 2.520 90 K HA -0.092 4.228 4.320 -0.000 0.000 0.197 90 K C 0.491 177.058 176.600 -0.054 0.000 1.044 90 K CA 1.186 57.431 56.287 -0.069 0.000 0.938 90 K CB 0.125 32.569 32.500 -0.094 0.000 0.767 90 K HN 0.109 nan 8.250 nan 0.000 0.481 91 D N 1.237 121.599 120.400 -0.063 0.000 2.240 91 D HA -0.036 4.604 4.640 -0.000 0.000 0.206 91 D C 0.467 176.749 176.300 -0.031 0.000 0.963 91 D CA 0.709 54.682 54.000 -0.046 0.000 0.863 91 D CB 0.091 40.859 40.800 -0.052 0.000 0.973 91 D HN 0.413 nan 8.370 nan 0.000 0.501 92 N N 0.542 119.224 118.700 -0.030 0.000 2.351 92 N HA 0.196 4.936 4.740 -0.000 0.000 0.254 92 N C -0.282 175.218 175.510 -0.016 0.000 1.241 92 N CA 0.053 53.090 53.050 -0.021 0.000 0.883 92 N CB 1.781 40.253 38.487 -0.024 0.000 1.202 92 N HN 0.132 nan 8.380 nan 0.000 0.512 93 L N 0.255 121.471 121.223 -0.012 0.000 2.422 93 L HA 0.491 4.831 4.340 -0.000 0.000 0.264 93 L C -0.681 176.194 176.870 0.008 0.000 0.984 93 L CA -0.463 54.376 54.840 -0.002 0.000 0.819 93 L CB 2.554 44.612 42.059 -0.002 0.000 1.330 93 L HN -0.157 nan 8.230 nan 0.000 0.410 94 T N 1.908 116.472 114.554 0.016 0.000 2.991 94 T HA 0.675 5.025 4.350 -0.000 0.000 0.347 94 T C -0.503 174.218 174.700 0.035 0.000 1.122 94 T CA -0.468 61.646 62.100 0.024 0.000 1.062 94 T CB 1.356 70.236 68.868 0.019 0.000 1.043 94 T HN 0.619 nan 8.240 nan 0.000 0.491 95 A N 1.508 124.358 122.820 0.049 0.000 2.393 95 A HA 0.849 5.169 4.320 -0.000 0.000 0.306 95 A C 0.985 178.615 177.584 0.078 0.000 1.050 95 A CA -0.645 51.433 52.037 0.069 0.000 0.724 95 A CB 1.470 20.522 19.000 0.087 0.000 1.248 95 A HN 0.755 nan 8.150 nan 0.000 0.424 96 G N 1.118 109.965 108.800 0.078 0.000 2.559 96 G HA2 0.373 4.332 3.960 -0.000 0.000 0.209 96 G HA3 0.373 4.332 3.960 -0.000 0.000 0.209 96 G C 0.736 175.687 174.900 0.085 0.000 1.151 96 G CA 0.581 45.724 45.100 0.071 0.000 0.824 96 G HN 1.609 nan 8.290 nan 0.000 0.543 97 I N 0.692 121.326 120.570 0.105 0.000 2.803 97 I HA -0.248 3.922 4.170 -0.000 0.000 0.126 97 I C -0.687 175.456 176.117 0.043 0.000 0.890 97 I CA -0.273 61.096 61.300 0.114 0.000 2.783 97 I CB -0.071 38.077 38.000 0.245 0.000 0.619 97 I HN 0.155 nan 8.210 nan 0.000 0.351 98 I N 7.629 128.199 120.570 -0.001 0.000 2.406 98 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 98 I C -0.515 175.547 176.117 -0.092 0.000 0.999 98 I CA -0.994 60.290 61.300 -0.027 0.000 1.124 98 I CB 1.639 39.634 38.000 -0.008 0.000 1.289 98 I HN 0.326 nan 8.210 nan 0.000 0.441 99 V N 5.534 125.382 119.914 -0.110 0.000 2.513 99 V HA 0.822 4.942 4.120 -0.000 0.000 0.299 99 V C -0.036 176.044 176.094 -0.022 0.000 1.035 99 V CA -0.416 61.799 62.300 -0.142 0.000 0.889 99 V CB 1.627 33.298 31.823 -0.253 0.000 0.988 99 V HN 0.827 nan 8.190 nan 0.000 0.440 100 A N 3.150 125.975 122.820 0.008 0.000 2.486 100 A HA 0.990 5.310 4.320 -0.000 0.000 0.300 100 A C -0.266 177.372 177.584 0.090 0.000 1.048 100 A CA -0.049 52.000 52.037 0.019 0.000 0.696 100 A CB 2.103 21.111 19.000 0.014 0.000 1.278 100 A HN 1.311 nan 8.150 nan 0.000 0.405 101 G N -0.436 108.411 108.800 0.078 0.000 2.720 101 G HA2 0.534 4.494 3.960 -0.000 0.000 0.295 101 G HA3 0.534 4.494 3.960 -0.000 0.000 0.295 101 G C -2.091 172.907 174.900 0.163 0.000 1.437 101 G CA -0.454 44.733 45.100 0.145 0.000 0.886 101 G HN 1.273 nan 8.290 nan 0.000 0.509 102 Y N 1.634 121.977 120.300 0.072 0.000 2.334 102 Y HA 0.616 5.166 4.550 -0.000 0.000 0.336 102 Y C -0.933 175.008 175.900 0.069 0.000 0.960 102 Y CA -1.483 56.654 58.100 0.061 0.000 1.164 102 Y CB 1.901 40.397 38.460 0.059 0.000 1.155 102 Y HN 0.547 nan 8.280 nan 0.000 0.478 103 D N 3.798 123.845 120.400 -0.589 0.000 2.256 103 D HA 0.223 4.863 4.640 -0.000 0.000 0.246 103 D C 0.334 176.161 176.300 -0.787 0.000 1.042 103 D CA -0.434 53.249 54.000 -0.528 0.000 0.841 103 D CB 1.493 42.178 40.800 -0.192 0.000 1.223 103 D HN 0.614 nan 8.370 nan 0.000 0.470 104 D N 2.821 122.876 120.400 -0.576 0.000 2.127 104 D HA -0.234 4.406 4.640 -0.000 0.000 0.190 104 D C 1.528 177.742 176.300 -0.143 0.000 1.000 104 D CA 1.417 55.227 54.000 -0.317 0.000 0.839 104 D CB -0.122 40.608 40.800 -0.117 0.000 0.955 104 D HN 0.555 nan 8.370 nan 0.000 0.446 105 K N 0.478 120.817 120.400 -0.101 0.000 1.975 105 K HA -0.104 4.216 4.320 -0.000 0.000 0.224 105 K C 1.448 178.034 176.600 -0.022 0.000 1.038 105 K CA 1.232 57.497 56.287 -0.038 0.000 1.009 105 K CB -0.173 32.313 32.500 -0.024 0.000 0.750 105 K HN -0.060 nan 8.250 nan 0.000 0.445 106 N N 1.881 120.566 118.700 -0.024 0.000 2.717 106 N HA -0.180 4.560 4.740 -0.000 0.000 0.197 106 N C 0.616 176.144 175.510 0.031 0.000 1.215 106 N CA 0.859 53.912 53.050 0.005 0.000 0.949 106 N CB -0.058 38.435 38.487 0.009 0.000 0.999 106 N HN 0.323 nan 8.380 nan 0.000 0.448 107 K N -0.637 119.794 120.400 0.052 0.000 3.733 107 K HA -0.195 4.125 4.320 -0.000 0.000 0.163 107 K C -0.001 176.773 176.600 0.290 0.000 1.148 107 K CA 1.643 58.055 56.287 0.207 0.000 0.476 107 K CB -1.585 31.003 32.500 0.148 0.000 0.693 107 K HN 0.336 nan 8.250 nan 0.000 0.685 108 G N 1.925 110.884 108.800 0.265 0.000 2.719 108 G HA2 0.584 4.544 3.960 -0.000 0.000 0.298 108 G HA3 0.584 4.544 3.960 -0.000 0.000 0.298 108 G C -1.033 173.921 174.900 0.090 0.000 1.433 108 G CA -0.041 45.211 45.100 0.254 0.000 1.034 108 G HN 0.552 nan 8.290 nan 0.000 0.517 109 E N 0.099 120.286 120.200 -0.022 0.000 2.339 109 E HA 0.769 5.119 4.350 -0.000 0.000 0.262 109 E C -1.463 174.954 176.600 -0.306 0.000 0.934 109 E CA -1.146 55.143 56.400 -0.186 0.000 0.802 109 E CB 2.916 32.427 29.700 -0.314 0.000 1.275 109 E HN 0.221 nan 8.360 nan 0.000 0.427 110 V N 1.553 121.222 119.914 -0.408 0.000 2.569 110 V HA 0.331 4.451 4.120 -0.000 0.000 0.301 110 V C -1.697 174.182 176.094 -0.359 0.000 1.044 110 V CA -0.623 61.483 62.300 -0.324 0.000 0.874 110 V CB 1.051 32.813 31.823 -0.102 0.000 1.002 110 V HN 0.597 nan 8.190 nan 0.000 0.424 111 Y N 1.825 122.117 120.300 -0.013 0.000 2.446 111 Y HA 0.647 5.197 4.550 -0.000 0.000 0.345 111 Y C 0.411 176.291 175.900 -0.033 0.000 0.984 111 Y CA -0.835 57.253 58.100 -0.020 0.000 1.058 111 Y CB 2.377 40.813 38.460 -0.041 0.000 1.220 111 Y HN 0.449 nan 8.280 nan 0.000 0.455 112 T N 4.594 119.244 114.554 0.160 0.000 2.833 112 T HA 0.507 4.857 4.350 -0.000 0.000 0.297 112 T C -0.794 173.979 174.700 0.122 0.000 1.015 112 T CA -0.479 61.681 62.100 0.099 0.000 0.963 112 T CB -0.104 68.801 68.868 0.063 0.000 0.955 112 T HN 0.522 nan 8.240 nan 0.000 0.449 113 I N 9.498 130.119 120.570 0.086 0.000 2.282 113 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 113 I C -1.833 174.354 176.117 0.117 0.000 1.090 113 I CA -1.990 59.370 61.300 0.099 0.000 1.231 113 I CB 0.984 39.056 38.000 0.119 0.000 1.434 113 I HN 0.413 nan 8.210 nan 0.000 0.487 114 P HA 0.155 nan 4.420 nan 0.000 0.297 114 P C -0.531 176.830 177.300 0.102 0.000 1.307 114 P CA -0.659 62.507 63.100 0.110 0.000 0.773 114 P CB 0.977 32.745 31.700 0.113 0.000 1.265 115 L N 0.135 121.406 121.223 0.080 0.000 2.615 115 L HA 0.132 4.472 4.340 -0.000 0.000 0.271 115 L C 1.838 178.757 176.870 0.082 0.000 1.183 115 L CA 1.967 56.848 54.840 0.069 0.000 0.933 115 L CB -1.437 40.650 42.059 0.047 0.000 1.199 115 L HN 0.988 nan 8.230 nan 0.000 0.487 116 G N 2.077 110.932 108.800 0.092 0.000 2.255 116 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.196 116 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.196 116 G C 0.800 175.823 174.900 0.205 0.000 0.998 116 G CA -0.131 45.042 45.100 0.121 0.000 0.656 116 G HN 1.322 nan 8.290 nan 0.000 0.490 117 G N -0.453 108.448 108.800 0.169 0.000 2.198 117 G HA2 0.025 3.985 3.960 -0.000 0.000 0.257 117 G HA3 0.025 3.985 3.960 -0.000 0.000 0.257 117 G C 0.249 175.199 174.900 0.082 0.000 1.042 117 G CA 0.846 46.050 45.100 0.174 0.000 0.791 117 G HN 1.897 nan 8.290 nan 0.000 0.502 118 S N -0.276 115.468 115.700 0.073 0.000 2.416 118 S HA 0.572 5.042 4.470 -0.000 0.000 0.287 118 S C 0.485 174.946 174.600 -0.232 0.000 1.139 118 S CA -0.564 57.624 58.200 -0.020 0.000 1.058 118 S CB 2.286 65.601 63.200 0.192 0.000 0.967 118 S HN 0.705 nan 8.310 nan 0.000 0.495 119 V N 4.870 124.528 119.914 -0.428 0.000 2.607 119 V HA 0.405 4.525 4.120 -0.000 0.000 0.289 119 V C 0.062 175.645 176.094 -0.852 0.000 1.053 119 V CA -0.418 61.615 62.300 -0.445 0.000 0.996 119 V CB 0.403 32.067 31.823 -0.265 0.000 0.995 119 V HN 0.828 nan 8.190 nan 0.000 0.476 120 H N 3.034 122.129 119.070 0.043 0.000 2.865 120 H HA 0.434 4.990 4.556 -0.000 0.000 0.362 120 H C -0.828 174.588 175.328 0.146 0.000 1.114 120 H CA -0.848 55.239 56.048 0.065 0.000 1.208 120 H CB 2.432 32.211 29.762 0.028 0.000 1.727 120 H HN 0.596 nan 8.280 nan 0.000 0.534 121 K N 3.391 123.958 120.400 0.278 0.000 2.293 121 K HA 0.483 4.803 4.320 -0.000 0.000 0.267 121 K C -1.333 175.331 176.600 0.107 0.000 1.010 121 K CA -0.492 55.950 56.287 0.258 0.000 0.875 121 K CB 0.509 33.215 32.500 0.343 0.000 1.106 121 K HN 0.290 nan 8.250 nan 0.000 0.450 122 L N 5.128 126.367 121.223 0.026 0.000 2.303 122 L HA 0.490 4.830 4.340 -0.000 0.000 0.256 122 L C -1.877 174.993 176.870 -0.001 0.000 1.034 122 L CA -2.092 52.741 54.840 -0.011 0.000 0.832 122 L CB 1.593 43.592 42.059 -0.101 0.000 1.403 122 L HN 0.478 nan 8.230 nan 0.000 0.419 123 P HA -0.116 nan 4.420 nan 0.000 0.216 123 P C -1.356 176.080 177.300 0.226 0.000 1.153 123 P CA 1.581 64.797 63.100 0.193 0.000 0.858 123 P CB 0.077 31.969 31.700 0.321 0.000 0.789 124 Y N -4.455 115.748 120.300 -0.160 0.000 2.641 124 Y HA 0.749 5.299 4.550 -0.000 0.000 0.333 124 Y C -1.731 174.074 175.900 -0.160 0.000 1.174 124 Y CA -2.586 55.420 58.100 -0.157 0.000 1.057 124 Y CB 0.261 38.597 38.460 -0.207 0.000 1.322 124 Y HN -0.081 nan 8.280 nan 0.000 0.457 125 A N 2.418 125.095 122.820 -0.238 0.000 2.515 125 A HA 0.907 5.227 4.320 -0.000 0.000 0.296 125 A C -1.419 176.054 177.584 -0.185 0.000 1.094 125 A CA -0.576 51.276 52.037 -0.308 0.000 0.718 125 A CB 1.564 20.468 19.000 -0.160 0.000 1.307 125 A HN 1.453 nan 8.150 nan 0.000 0.408 126 I N -1.756 118.692 120.570 -0.204 0.000 2.534 126 I HA 0.834 5.004 4.170 -0.000 0.000 0.286 126 I C -0.488 175.596 176.117 -0.056 0.000 1.094 126 I CA -0.634 60.594 61.300 -0.120 0.000 1.055 126 I CB 1.624 39.530 38.000 -0.157 0.000 1.225 126 I HN 0.863 nan 8.210 nan 0.000 0.435 127 A N 4.325 127.137 122.820 -0.014 0.000 2.469 127 A HA 1.073 5.393 4.320 -0.000 0.000 0.299 127 A C -0.043 177.556 177.584 0.026 0.000 1.098 127 A CA -0.467 51.581 52.037 0.018 0.000 0.737 127 A CB 1.603 20.615 19.000 0.020 0.000 1.312 127 A HN 2.019 nan 8.150 nan 0.000 0.414 128 G N -0.626 108.193 108.800 0.032 0.000 2.535 128 G HA2 0.400 4.360 3.960 -0.000 0.000 0.662 128 G HA3 0.400 4.360 3.960 -0.000 0.000 0.662 128 G C 0.511 175.434 174.900 0.038 0.000 1.417 128 G CA 0.424 45.546 45.100 0.035 0.000 0.866 128 G HN 2.050 nan 8.290 nan 0.000 0.647 129 S N -0.128 115.597 115.700 0.042 0.000 2.413 129 S HA -0.123 4.347 4.470 -0.000 0.000 0.237 129 S C 2.391 177.035 174.600 0.074 0.000 1.044 129 S CA 2.426 60.653 58.200 0.044 0.000 1.024 129 S CB -0.299 62.944 63.200 0.070 0.000 0.829 129 S HN 2.151 nan 8.310 nan 0.000 0.475 130 G N 0.332 109.223 108.800 0.152 0.000 2.813 130 G HA2 0.125 4.085 3.960 -0.000 0.000 0.209 130 G HA3 0.125 4.085 3.960 -0.000 0.000 0.209 130 G C 1.297 176.331 174.900 0.225 0.000 1.150 130 G CA 0.413 45.708 45.100 0.325 0.000 0.785 130 G HN 0.565 nan 8.290 nan 0.000 0.535 131 S N 0.876 116.628 115.700 0.088 0.000 2.419 131 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 131 S C 2.481 177.179 174.600 0.162 0.000 1.016 131 S CA 1.472 59.756 58.200 0.139 0.000 0.974 131 S CB -0.290 63.005 63.200 0.158 0.000 0.786 131 S HN 0.478 nan 8.310 nan 0.000 0.492 132 T N 1.437 115.831 114.554 -0.265 0.000 2.946 132 T HA -0.070 4.280 4.350 -0.000 0.000 0.271 132 T C 0.994 175.340 174.700 -0.591 0.000 1.104 132 T CA 1.108 62.832 62.100 -0.626 0.000 1.114 132 T CB -0.415 67.887 68.868 -0.944 0.000 0.867 132 T HN 0.484 nan 8.240 nan 0.000 0.513 133 F N 0.798 120.793 119.950 0.074 0.000 2.559 133 F HA 0.375 4.902 4.527 -0.000 0.000 0.286 133 F C 1.537 177.390 175.800 0.087 0.000 1.108 133 F CA -0.656 57.350 58.000 0.011 0.000 1.436 133 F CB -0.194 38.791 39.000 -0.025 0.000 1.130 133 F HN 0.150 nan 8.300 nan 0.000 0.584 134 I N -2.742 118.011 120.570 0.305 0.000 3.595 134 I HA 0.198 4.368 4.170 -0.000 0.000 0.336 134 I C 0.013 176.254 176.117 0.207 0.000 1.402 134 I CA 0.050 61.489 61.300 0.232 0.000 1.223 134 I CB -0.650 37.437 38.000 0.145 0.000 1.455 134 I HN 0.025 nan 8.210 nan 0.000 0.456 135 Y N 1.670 122.014 120.300 0.072 0.000 2.481 135 Y HA 0.365 4.915 4.550 -0.000 0.000 0.258 135 Y C 2.296 178.256 175.900 0.100 0.000 1.103 135 Y CA 0.596 58.728 58.100 0.055 0.000 1.287 135 Y CB 0.586 39.039 38.460 -0.013 0.000 1.108 135 Y HN 0.383 nan 8.280 nan 0.000 0.529 136 G N -0.811 108.146 108.800 0.262 0.000 2.499 136 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.213 136 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.213 136 G C 1.288 176.353 174.900 0.275 0.000 1.230 136 G CA 0.559 45.794 45.100 0.225 0.000 0.813 136 G HN 0.221 nan 8.290 nan 0.000 0.542 137 Y N 1.000 121.386 120.300 0.145 0.000 2.016 137 Y HA -0.281 4.269 4.550 -0.000 0.000 0.224 137 Y C 3.161 179.192 175.900 0.218 0.000 1.030 137 Y CA 1.243 59.447 58.100 0.172 0.000 1.010 137 Y CB -1.059 37.495 38.460 0.158 0.000 0.939 137 Y HN 0.318 nan 8.280 nan 0.000 0.514 138 C N -0.118 119.405 119.300 0.371 0.000 2.378 138 C HA -0.368 4.092 4.460 -0.000 0.000 0.258 138 C C 2.591 177.797 174.990 0.359 0.000 1.064 138 C CA 1.940 61.164 59.018 0.344 0.000 1.883 138 C CB -1.573 26.271 27.740 0.173 0.000 2.206 138 C HN 0.837 nan 8.230 nan 0.000 0.438 139 D N -0.560 119.980 120.400 0.234 0.000 2.149 139 D HA -0.076 4.564 4.640 -0.000 0.000 0.206 139 D C 2.060 178.468 176.300 0.180 0.000 0.967 139 D CA 1.065 55.191 54.000 0.210 0.000 0.848 139 D CB -0.172 40.712 40.800 0.139 0.000 0.998 139 D HN 0.230 nan 8.370 nan 0.000 0.474 140 K N -0.026 120.454 120.400 0.133 0.000 2.365 140 K HA 0.083 4.403 4.320 -0.000 0.000 0.199 140 K C 0.051 176.656 176.600 0.008 0.000 1.045 140 K CA 0.573 56.904 56.287 0.073 0.000 0.962 140 K CB 0.057 32.601 32.500 0.073 0.000 0.759 140 K HN 0.067 nan 8.250 nan 0.000 0.469 141 N N -0.242 118.450 118.700 -0.013 0.000 2.467 141 N HA 0.103 4.842 4.740 -0.000 0.000 0.278 141 N C -1.542 173.873 175.510 -0.158 0.000 1.306 141 N CA -0.228 52.741 53.050 -0.135 0.000 0.905 141 N CB 0.196 38.474 38.487 -0.350 0.000 1.236 141 N HN -0.010 nan 8.380 nan 0.000 0.509 142 F N 0.858 120.646 119.950 -0.270 0.000 2.445 142 F HA 0.479 5.006 4.527 -0.000 0.000 0.348 142 F C -0.304 175.316 175.800 -0.300 0.000 1.125 142 F CA -0.898 56.844 58.000 -0.431 0.000 0.983 142 F CB 0.731 39.520 39.000 -0.350 0.000 1.198 142 F HN -0.217 nan 8.300 nan 0.000 0.436 143 R N 3.326 123.213 120.500 -1.022 0.000 2.460 143 R HA 0.273 4.613 4.340 -0.000 0.000 0.303 143 R C -0.703 174.895 176.300 -1.172 0.000 0.968 143 R CA -1.087 54.511 56.100 -0.836 0.000 0.889 143 R CB 1.371 31.384 30.300 -0.478 0.000 1.123 143 R HN 0.528 nan 8.270 nan 0.000 0.455 144 E N 3.223 122.943 120.200 -0.800 0.000 2.415 144 E HA -0.089 4.261 4.350 -0.000 0.000 0.260 144 E C -0.648 175.761 176.600 -0.319 0.000 1.016 144 E CA 0.526 56.612 56.400 -0.523 0.000 0.924 144 E CB 0.103 29.671 29.700 -0.220 0.000 0.961 144 E HN 0.474 nan 8.360 nan 0.000 0.459 145 N N 4.056 122.632 118.700 -0.205 0.000 3.107 145 N HA -0.190 4.550 4.740 -0.000 0.000 0.284 145 N C -1.249 174.175 175.510 -0.144 0.000 1.807 145 N CA 0.903 53.892 53.050 -0.101 0.000 1.776 145 N CB -0.420 38.009 38.487 -0.096 0.000 0.810 145 N HN 0.591 nan 8.380 nan 0.000 0.519 146 M N 0.759 120.328 119.600 -0.051 0.000 2.532 146 M HA 0.469 4.949 4.480 -0.000 0.000 0.257 146 M C 1.104 177.398 176.300 -0.010 0.000 0.941 146 M CA -0.711 54.558 55.300 -0.051 0.000 1.206 146 M CB 0.796 33.377 32.600 -0.032 0.000 1.472 146 M HN 0.638 nan 8.290 nan 0.000 0.665 147 S N -0.632 115.102 115.700 0.057 0.000 2.767 147 S HA 0.386 4.855 4.470 -0.000 0.000 0.300 147 S C 0.425 175.224 174.600 0.331 0.000 1.123 147 S CA -0.765 57.453 58.200 0.030 0.000 0.992 147 S CB 1.671 64.869 63.200 -0.003 0.000 1.138 147 S HN 0.699 nan 8.310 nan 0.000 0.550 148 K N 0.041 120.607 120.400 0.277 0.000 2.283 148 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 148 K C 1.779 178.537 176.600 0.264 0.000 1.048 148 K CA 1.749 58.371 56.287 0.558 0.000 0.948 148 K CB -0.123 32.556 32.500 0.298 0.000 0.742 148 K HN 0.785 nan 8.250 nan 0.000 0.458 149 E N -0.183 120.111 120.200 0.158 0.000 2.256 149 E HA -0.065 4.285 4.350 -0.000 0.000 0.198 149 E C 1.592 178.245 176.600 0.089 0.000 0.908 149 E CA 0.414 56.875 56.400 0.102 0.000 0.915 149 E CB -0.325 29.411 29.700 0.060 0.000 0.890 149 E HN 0.228 nan 8.360 nan 0.000 0.484 150 E N -0.301 119.941 120.200 0.070 0.000 2.284 150 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 150 E C 1.147 177.770 176.600 0.038 0.000 1.008 150 E CA 1.604 58.020 56.400 0.028 0.000 0.829 150 E CB 0.031 29.727 29.700 -0.008 0.000 0.744 150 E HN 0.395 nan 8.360 nan 0.000 0.491 151 T N -1.531 113.083 114.554 0.100 0.000 3.056 151 T HA 0.029 4.379 4.350 -0.000 0.000 0.241 151 T C 1.641 176.442 174.700 0.169 0.000 1.006 151 T CA 0.438 62.606 62.100 0.113 0.000 1.115 151 T CB 0.155 69.080 68.868 0.094 0.000 0.939 151 T HN 0.009 nan 8.240 nan 0.000 0.462 152 V N 2.289 122.276 119.914 0.121 0.000 2.794 152 V HA -0.118 4.002 4.120 -0.000 0.000 0.260 152 V C 1.147 177.369 176.094 0.215 0.000 1.103 152 V CA 1.903 64.291 62.300 0.147 0.000 1.125 152 V CB -0.574 31.342 31.823 0.155 0.000 0.702 152 V HN 0.491 nan 8.190 nan 0.000 0.494 153 D N -1.752 118.767 120.400 0.197 0.000 2.395 153 D HA 0.130 4.770 4.640 -0.000 0.000 0.226 153 D C 0.888 177.352 176.300 0.273 0.000 1.146 153 D CA 0.029 54.156 54.000 0.212 0.000 0.830 153 D CB 0.339 41.206 40.800 0.112 0.000 0.958 153 D HN 0.440 nan 8.370 nan 0.000 0.501 154 F N 0.138 120.155 119.950 0.111 0.000 2.522 154 F HA 0.267 4.794 4.527 -0.000 0.000 0.275 154 F C 1.560 177.462 175.800 0.169 0.000 0.890 154 F CA 0.098 58.168 58.000 0.117 0.000 1.157 154 F CB -0.346 38.680 39.000 0.042 0.000 1.117 154 F HN -0.187 nan 8.300 nan 0.000 0.787 155 I N 1.211 121.843 120.570 0.104 0.000 2.185 155 I HA -0.373 3.797 4.170 -0.000 0.000 0.246 155 I C 2.198 178.323 176.117 0.014 0.000 1.088 155 I CA 1.738 63.002 61.300 -0.061 0.000 1.347 155 I CB -0.629 37.370 38.000 -0.003 0.000 1.041 155 I HN 0.196 nan 8.210 nan 0.000 0.415 156 K N -0.282 120.216 120.400 0.163 0.000 2.097 156 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 156 K C 2.057 178.772 176.600 0.191 0.000 1.049 156 K CA 1.487 57.905 56.287 0.218 0.000 0.933 156 K CB -0.202 32.502 32.500 0.339 0.000 0.717 156 K HN 0.363 nan 8.250 nan 0.000 0.442 157 H N -0.502 118.639 119.070 0.119 0.000 2.512 157 H HA 0.110 4.666 4.556 -0.000 0.000 0.279 157 H C 1.976 177.290 175.328 -0.023 0.000 0.999 157 H CA 0.696 56.812 56.048 0.112 0.000 1.283 157 H CB 0.364 30.335 29.762 0.349 0.000 1.421 157 H HN 0.035 nan 8.280 nan 0.000 0.554 158 S N 0.055 115.789 115.700 0.057 0.000 2.329 158 S HA -0.073 4.397 4.470 -0.000 0.000 0.215 158 S C 1.786 176.337 174.600 -0.081 0.000 1.031 158 S CA 0.665 58.832 58.200 -0.055 0.000 0.985 158 S CB -0.220 62.834 63.200 -0.243 0.000 0.917 158 S HN 0.146 nan 8.310 nan 0.000 0.441 159 L N 2.095 123.254 121.223 -0.106 0.000 2.447 159 L HA -0.026 4.314 4.340 -0.000 0.000 0.225 159 L C 2.371 179.102 176.870 -0.233 0.000 1.148 159 L CA 0.990 55.742 54.840 -0.148 0.000 0.808 159 L CB -1.323 40.643 42.059 -0.155 0.000 0.928 159 L HN 0.299 nan 8.230 nan 0.000 0.448 160 S N -1.093 114.494 115.700 -0.187 0.000 2.335 160 S HA -0.171 4.299 4.470 -0.000 0.000 0.216 160 S C 1.952 176.439 174.600 -0.187 0.000 1.032 160 S CA 0.918 58.985 58.200 -0.221 0.000 1.000 160 S CB 0.028 63.104 63.200 -0.205 0.000 0.928 160 S HN 0.450 nan 8.310 nan 0.000 0.434 161 Q N 1.213 120.946 119.800 -0.112 0.000 2.084 161 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 161 Q C 2.550 178.599 176.000 0.082 0.000 0.978 161 Q CA 1.421 57.239 55.803 0.026 0.000 0.844 161 Q CB -1.253 27.559 28.738 0.124 0.000 0.898 161 Q HN 0.648 nan 8.270 nan 0.000 0.426 162 A N 1.797 124.650 122.820 0.055 0.000 1.896 162 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 162 A C 2.098 179.680 177.584 -0.003 0.000 1.206 162 A CA 1.891 53.991 52.037 0.104 0.000 0.647 162 A CB -0.716 18.311 19.000 0.046 0.000 0.828 162 A HN 0.336 nan 8.150 nan 0.000 0.455 163 I N -0.479 120.013 120.570 -0.129 0.000 2.252 163 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 163 I C 2.371 178.382 176.117 -0.177 0.000 1.102 163 I CA 1.896 63.093 61.300 -0.172 0.000 1.385 163 I CB -1.280 36.526 38.000 -0.324 0.000 1.064 163 I HN 0.467 nan 8.210 nan 0.000 0.414 164 K N 0.229 120.484 120.400 -0.242 0.000 2.211 164 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 164 K C 1.433 177.650 176.600 -0.637 0.000 1.047 164 K CA 1.864 57.869 56.287 -0.469 0.000 0.935 164 K CB -0.023 32.085 32.500 -0.653 0.000 0.728 164 K HN 0.397 nan 8.250 nan 0.000 0.452 165 W N -0.752 120.331 121.300 -0.362 0.000 2.592 165 W HA 0.248 4.908 4.660 -0.000 0.000 0.306 165 W C -0.479 175.690 176.519 -0.583 0.000 0.991 165 W CA -0.752 56.283 57.345 -0.518 0.000 1.430 165 W CB 0.464 29.451 29.460 -0.788 0.000 1.017 165 W HN -0.087 nan 8.180 nan 0.000 0.557 166 D N -0.066 120.194 120.400 -0.233 0.000 2.472 166 D HA 0.327 4.967 4.640 -0.000 0.000 0.234 166 D C 1.568 177.875 176.300 0.012 0.000 1.088 166 D CA 0.098 54.078 54.000 -0.034 0.000 0.882 166 D CB 0.944 41.892 40.800 0.246 0.000 1.037 166 D HN 0.041 nan 8.370 nan 0.000 0.520 167 G N 1.941 110.749 108.800 0.013 0.000 2.574 167 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.220 167 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.220 167 G C 1.511 176.421 174.900 0.017 0.000 1.173 167 G CA 1.259 46.364 45.100 0.008 0.000 0.772 167 G HN 0.559 nan 8.290 nan 0.000 0.585 168 S N -0.143 115.583 115.700 0.043 0.000 2.528 168 S HA 0.066 4.536 4.470 -0.000 0.000 0.244 168 S C 0.924 175.540 174.600 0.027 0.000 0.982 168 S CA 0.937 59.159 58.200 0.038 0.000 0.953 168 S CB -0.431 62.803 63.200 0.057 0.000 0.754 168 S HN 0.778 nan 8.310 nan 0.000 0.529 169 S N -0.719 114.995 115.700 0.024 0.000 2.538 169 S HA 0.882 5.352 4.470 -0.000 0.000 0.288 169 S C -0.065 174.517 174.600 -0.031 0.000 1.108 169 S CA -0.325 57.877 58.200 0.003 0.000 0.971 169 S CB 1.935 65.150 63.200 0.026 0.000 1.041 169 S HN 0.744 nan 8.310 nan 0.000 0.483 170 G N 0.514 109.288 108.800 -0.043 0.000 2.441 170 G HA2 0.744 4.704 3.960 -0.000 0.000 0.225 170 G HA3 0.744 4.704 3.960 -0.000 0.000 0.225 170 G C 0.174 175.065 174.900 -0.015 0.000 1.200 170 G CA 0.218 45.289 45.100 -0.048 0.000 0.947 170 G HN 2.160 nan 8.290 nan 0.000 0.484 171 G N -1.611 107.221 108.800 0.054 0.000 2.520 171 G HA2 0.324 4.284 3.960 -0.000 0.000 0.248 171 G HA3 0.324 4.284 3.960 -0.000 0.000 0.248 171 G C 0.434 175.428 174.900 0.157 0.000 1.161 171 G CA 1.290 46.434 45.100 0.073 0.000 0.946 171 G HN 2.325 nan 8.290 nan 0.000 0.565 172 V N -0.465 119.502 119.914 0.089 0.000 2.628 172 V HA 0.810 4.930 4.120 -0.000 0.000 0.306 172 V C 0.910 177.000 176.094 -0.006 0.000 1.045 172 V CA -1.105 61.253 62.300 0.096 0.000 0.905 172 V CB 1.435 33.236 31.823 -0.038 0.000 0.997 172 V HN 0.961 nan 8.190 nan 0.000 0.436 173 I N 4.054 124.623 120.570 -0.001 0.000 2.938 173 I HA 0.370 4.540 4.170 -0.000 0.000 0.285 173 I C 0.641 176.609 176.117 -0.249 0.000 1.182 173 I CA 0.024 61.242 61.300 -0.137 0.000 1.388 173 I CB 0.676 38.608 38.000 -0.114 0.000 1.390 173 I HN 0.709 nan 8.210 nan 0.000 0.600 174 R N 5.423 125.769 120.500 -0.256 0.000 2.512 174 R HA 0.503 4.843 4.340 -0.000 0.000 0.291 174 R C -1.326 174.818 176.300 -0.261 0.000 1.097 174 R CA -0.577 55.364 56.100 -0.263 0.000 0.940 174 R CB 1.875 32.086 30.300 -0.148 0.000 1.198 174 R HN 0.515 nan 8.270 nan 0.000 0.429 175 M N 2.363 121.762 119.600 -0.334 0.000 2.598 175 M HA 0.598 5.078 4.480 -0.000 0.000 0.317 175 M C -0.811 175.332 176.300 -0.262 0.000 1.179 175 M CA -1.265 53.867 55.300 -0.279 0.000 0.936 175 M CB 2.505 34.920 32.600 -0.308 0.000 1.713 175 M HN 0.197 nan 8.290 nan 0.000 0.460 176 V N 2.177 121.925 119.914 -0.276 0.000 2.612 176 V HA 0.368 4.488 4.120 -0.000 0.000 0.301 176 V C -0.836 175.044 176.094 -0.357 0.000 1.059 176 V CA -0.745 61.321 62.300 -0.390 0.000 0.886 176 V CB 2.392 33.847 31.823 -0.613 0.000 1.007 176 V HN 0.637 nan 8.190 nan 0.000 0.426 177 V N 6.188 125.914 119.914 -0.313 0.000 2.350 177 V HA 0.423 4.543 4.120 -0.000 0.000 0.276 177 V C -0.378 175.572 176.094 -0.241 0.000 1.028 177 V CA -0.535 61.617 62.300 -0.248 0.000 0.860 177 V CB 1.583 33.310 31.823 -0.160 0.000 0.990 177 V HN 0.516 nan 8.190 nan 0.000 0.453 178 L N 6.435 127.535 121.223 -0.206 0.000 2.257 178 L HA 0.639 4.979 4.340 -0.000 0.000 0.290 178 L C 0.443 177.235 176.870 -0.131 0.000 1.044 178 L CA 0.420 55.185 54.840 -0.125 0.000 0.810 178 L CB 0.891 42.931 42.059 -0.031 0.000 1.193 178 L HN 0.889 nan 8.230 nan 0.000 0.425 179 T N -1.256 113.189 114.554 -0.183 0.000 2.812 179 T HA 0.589 4.939 4.350 -0.000 0.000 0.294 179 T C 0.951 175.435 174.700 -0.360 0.000 1.159 179 T CA -0.085 61.752 62.100 -0.440 0.000 1.008 179 T CB 1.633 70.374 68.868 -0.211 0.000 1.289 179 T HN 0.315 nan 8.240 nan 0.000 0.514 180 A N 0.155 122.708 122.820 -0.445 0.000 2.019 180 A HA 0.281 4.601 4.320 -0.000 0.000 0.219 180 A C 2.434 180.036 177.584 0.029 0.000 1.164 180 A CA 1.937 53.985 52.037 0.017 0.000 0.644 180 A CB -1.457 17.562 19.000 0.032 0.000 0.805 180 A HN 1.238 nan 8.150 nan 0.000 0.449 181 A N -1.466 121.330 122.820 -0.041 0.000 1.873 181 A HA 0.421 4.741 4.320 -0.000 0.000 0.215 181 A C 1.610 179.199 177.584 0.008 0.000 1.186 181 A CA 2.073 54.103 52.037 -0.012 0.000 0.616 181 A CB -0.750 18.234 19.000 -0.027 0.000 0.823 181 A HN 1.916 nan 8.150 nan 0.000 0.442 182 G N -2.624 106.173 108.800 -0.006 0.000 2.291 182 G HA2 0.352 4.312 3.960 -0.000 0.000 0.249 182 G HA3 0.352 4.312 3.960 -0.000 0.000 0.249 182 G C -0.472 174.407 174.900 -0.034 0.000 1.340 182 G CA -0.121 44.987 45.100 0.014 0.000 1.017 182 G HN 1.380 nan 8.290 nan 0.000 0.470 183 V N -1.270 118.623 119.914 -0.035 0.000 2.432 183 V HA 0.797 4.917 4.120 -0.000 0.000 0.275 183 V C 0.035 176.060 176.094 -0.114 0.000 1.043 183 V CA -0.152 62.074 62.300 -0.124 0.000 0.925 183 V CB 1.313 33.086 31.823 -0.083 0.000 0.985 183 V HN 0.981 nan 8.190 nan 0.000 0.466 184 E N 3.937 124.036 120.200 -0.168 0.000 2.272 184 E HA 0.502 4.852 4.350 -0.000 0.000 0.269 184 E C -1.132 175.374 176.600 -0.156 0.000 0.877 184 E CA -1.023 55.307 56.400 -0.115 0.000 0.755 184 E CB 1.881 31.535 29.700 -0.075 0.000 1.192 184 E HN 0.688 nan 8.360 nan 0.000 0.422 185 R N 4.032 124.469 120.500 -0.104 0.000 2.393 185 R HA 0.528 4.868 4.340 -0.000 0.000 0.310 185 R C -0.645 175.600 176.300 -0.092 0.000 0.968 185 R CA -0.524 55.506 56.100 -0.117 0.000 0.867 185 R CB 0.858 31.117 30.300 -0.069 0.000 1.124 185 R HN 0.542 nan 8.270 nan 0.000 0.450 186 L N 3.372 124.490 121.223 -0.174 0.000 2.301 186 L HA 0.699 5.039 4.340 -0.000 0.000 0.264 186 L C -0.200 176.415 176.870 -0.426 0.000 1.016 186 L CA -1.125 53.577 54.840 -0.230 0.000 0.821 186 L CB 2.236 44.098 42.059 -0.327 0.000 1.346 186 L HN 0.512 nan 8.230 nan 0.000 0.429 187 I N 1.104 121.393 120.570 -0.467 0.000 2.651 187 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 187 I C -1.713 174.243 176.117 -0.268 0.000 1.244 187 I CA -0.048 60.953 61.300 -0.498 0.000 1.061 187 I CB 1.269 39.058 38.000 -0.353 0.000 1.286 187 I HN 0.470 nan 8.210 nan 0.000 0.434 188 F N 7.952 127.722 119.950 -0.300 0.000 2.366 188 F HA 0.388 4.915 4.527 -0.000 0.000 0.357 188 F C -0.227 175.503 175.800 -0.117 0.000 1.107 188 F CA -1.033 56.868 58.000 -0.165 0.000 1.208 188 F CB 0.393 39.397 39.000 0.005 0.000 1.464 188 F HN 0.343 nan 8.300 nan 0.000 0.501 189 Y N 1.966 122.375 120.300 0.182 0.000 3.053 189 Y HA -0.152 4.398 4.550 -0.000 0.000 0.346 189 Y C -1.320 174.459 175.900 -0.202 0.000 1.279 189 Y CA -0.952 57.163 58.100 0.025 0.000 1.513 189 Y CB -0.318 38.143 38.460 0.003 0.000 1.295 189 Y HN 0.343 nan 8.280 nan 0.000 0.642 190 P HA -0.282 nan 4.420 nan 0.000 0.216 190 P C 0.917 177.856 177.300 -0.601 0.000 1.167 190 P CA 2.272 64.925 63.100 -0.746 0.000 0.933 190 P CB 0.108 31.638 31.700 -0.283 0.000 0.793 191 D N -1.047 119.194 120.400 -0.264 0.000 2.397 191 D HA -0.195 4.445 4.640 -0.000 0.000 0.219 191 D C 1.719 177.917 176.300 -0.170 0.000 0.975 191 D CA 0.933 54.827 54.000 -0.177 0.000 0.940 191 D CB -0.049 40.690 40.800 -0.102 0.000 0.884 191 D HN 0.480 nan 8.370 nan 0.000 0.505 192 E N -0.278 119.791 120.200 -0.218 0.000 2.075 192 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 192 E C 2.048 178.588 176.600 -0.101 0.000 0.950 192 E CA -0.151 56.178 56.400 -0.118 0.000 0.859 192 E CB 0.031 29.720 29.700 -0.018 0.000 0.846 192 E HN 0.254 nan 8.360 nan 0.000 0.467 193 Y N 1.087 121.390 120.300 0.006 0.000 2.315 193 Y HA -0.073 4.477 4.550 -0.000 0.000 0.288 193 Y C 1.635 177.477 175.900 -0.096 0.000 1.154 193 Y CA 1.117 59.188 58.100 -0.048 0.000 1.229 193 Y CB -0.820 37.621 38.460 -0.032 0.000 0.980 193 Y HN 0.070 nan 8.280 nan 0.000 0.540 194 E N 0.096 120.275 120.200 -0.034 0.000 2.072 194 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 194 E C 2.096 178.665 176.600 -0.052 0.000 0.985 194 E CA 1.067 57.458 56.400 -0.015 0.000 0.801 194 E CB -0.188 29.448 29.700 -0.108 0.000 0.750 194 E HN 0.419 nan 8.360 nan 0.000 0.452 195 Q N 1.178 120.935 119.800 -0.071 0.000 2.118 195 Q HA -0.179 4.161 4.340 -0.000 0.000 0.211 195 Q C 0.828 176.809 176.000 -0.032 0.000 0.998 195 Q CA 1.190 56.963 55.803 -0.050 0.000 0.872 195 Q CB -0.612 28.099 28.738 -0.045 0.000 0.925 195 Q HN 0.179 nan 8.270 nan 0.000 0.414 196 L N 0.000 121.200 121.223 -0.038 0.000 2.949 196 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 196 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 196 L CB 0.000 41.948 42.059 -0.186 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502